Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10070515/Gau-4067292.inp" -scrdir="/rds/general/user/rzepa/home/run/10070515/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 4067293. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Nov-2020 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2619224.pbs/chk.chk %rwf=/var/tmp/pbs.2619224.pbs/rwf ---------------------------------------------------------------------- # opt(cartesian) freq wb97xd scrf=(cpcm,solvent=water) pop=always def2 tzvpp ---------------------------------------------------------------------- 1/10=7,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=1,74=-58/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,29=1/1,2,3,16; 1/10=7,18=10,26=3/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1/1,2,3,16; 1/18=10,26=3/3(-6); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.97602 2.72115 -0.57072 Cl -3.88431 -1.7717 -0.43274 Cl -2.21287 1.13606 -1.41262 Cl 0.32602 1.30167 1.61549 C 1.88405 1.81123 1.50899 N 2.97936 2.17668 1.45798 C 1.70715 -1.90215 0.94315 C 2.55459 -1.12278 0.15365 C 2.10174 -0.61311 -1.06523 C 0.8044 -0.89129 -1.49806 C -0.04145 -1.67569 -0.71108 C 0.40811 -2.17729 0.51118 H 2.05944 -2.29221 1.90072 H 3.56863 -0.90128 0.49363 H 2.76084 0.00582 -1.67797 H 0.45173 -0.49639 -2.45376 H -1.05777 -1.89312 -1.04695 H -0.25851 -2.78305 1.12919 Al -3.80364 0.24141 0.20126 Cl -2.75209 0.61704 2.01009 Cl -5.51574 1.42453 -0.13751 Cl 0.81923 2.98867 -1.57441 Cl -1.92288 4.0958 0.65572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 79 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 Al 0 -0.976017 2.721148 -0.570724 2 2 Cl 0 -3.884313 -1.771695 -0.432738 3 3 Cl 0 -2.212875 1.136055 -1.412619 4 4 Cl 0 0.326019 1.301668 1.615487 5 5 C 0 1.884048 1.811229 1.508989 6 6 N 0 2.979356 2.176680 1.457977 7 7 C 0 1.707147 -1.902151 0.943150 8 8 C 0 2.554585 -1.122776 0.153653 9 9 C 0 2.101742 -0.613111 -1.065228 10 10 C 0 0.804395 -0.891294 -1.498057 11 11 C 0 -0.041451 -1.675692 -0.711075 12 12 C 0 0.408113 -2.177287 0.511182 13 13 H 0 2.059441 -2.292209 1.900724 14 14 H 0 3.568634 -0.901277 0.493629 15 15 H 0 2.760837 0.005824 -1.677969 16 16 H 0 0.451727 -0.496387 -2.453760 17 17 H 0 -1.057768 -1.893115 -1.046949 18 18 H 0 -0.258505 -2.783054 1.129187 19 19 Al 0 -3.803643 0.241405 0.201258 20 20 Cl 0 -2.752086 0.617040 2.010087 21 21 Cl 0 -5.515735 1.424529 -0.137507 22 22 Cl 0 0.819232 2.988671 -1.574413 23 23 Cl 0 -1.922882 4.095802 0.655715 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.976017 2.721148 -0.570724 2 17 0 -3.884313 -1.771695 -0.432738 3 17 0 -2.212875 1.136055 -1.412619 4 17 0 0.326019 1.301668 1.615487 5 6 0 1.884048 1.811229 1.508989 6 7 0 2.979356 2.176680 1.457977 7 6 0 1.707147 -1.902151 0.943150 8 6 0 2.554585 -1.122776 0.153653 9 6 0 2.101742 -0.613111 -1.065228 10 6 0 0.804395 -0.891294 -1.498057 11 6 0 -0.041451 -1.675692 -0.711075 12 6 0 0.408113 -2.177287 0.511182 13 1 0 2.059441 -2.292209 1.900724 14 1 0 3.568634 -0.901277 0.493629 15 1 0 2.760837 0.005824 -1.677969 16 1 0 0.451727 -0.496387 -2.453760 17 1 0 -1.057768 -1.893115 -1.046949 18 1 0 -0.258505 -2.783054 1.129187 19 13 0 -3.803643 0.241405 0.201258 20 17 0 -2.752086 0.617040 2.010087 21 17 0 -5.515735 1.424529 -0.137507 22 17 0 0.819232 2.988671 -1.574413 23 17 0 -1.922882 4.095802 0.655715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.353771 0.000000 3 Cl 2.179707 3.494121 0.000000 4 Cl 2.913716 5.600686 3.955103 0.000000 5 C 3.651456 7.062693 5.077049 1.642696 0.000000 6 N 4.478510 8.140910 6.023494 2.798330 1.155792 7 C 5.555725 5.759732 5.490621 3.553028 3.760407 8 C 5.269310 6.498027 5.503108 3.602970 3.300749 9 C 4.564473 6.129863 4.668638 3.742433 3.542797 10 C 4.132741 4.888148 3.636119 3.838239 4.184687 11 C 4.497256 3.854125 3.621211 3.796393 4.560137 12 C 5.203941 4.413662 4.642071 3.650939 4.368325 13 H 6.360488 6.406574 6.401868 4.000258 4.125824 14 H 5.908355 7.560569 6.419529 4.077510 3.350593 15 H 4.750058 6.990579 5.107411 4.295859 3.766291 16 H 3.992093 4.950978 3.293774 4.450570 4.804166 17 H 4.639493 2.895057 3.262493 4.382929 5.376734 18 H 5.805236 4.075407 5.063571 4.154890 5.083524 19 Al 3.839342 2.112115 2.436296 4.492027 6.043537 20 Cl 3.773894 3.599359 3.503576 3.177917 4.813619 21 Cl 4.741090 3.600631 3.552184 6.100342 7.590604 22 Cl 2.074097 6.788803 3.556970 3.642074 3.468079 23 Cl 2.071323 6.281677 3.622458 3.712937 4.521069 6 7 8 9 10 6 N 0.000000 7 C 4.303536 0.000000 8 C 3.573248 1.396024 0.000000 9 C 3.862603 2.418866 1.396602 0.000000 10 C 4.783415 2.792183 2.417622 1.395649 0.000000 11 C 5.354515 2.417714 2.791572 2.418218 1.396451 12 C 5.144389 1.396347 2.418091 2.792865 2.418235 13 H 4.584020 1.092339 2.159861 3.408523 3.884510 14 H 3.278877 2.160776 1.092218 2.159826 3.407041 15 H 3.820278 3.408944 2.161277 1.092217 2.159827 16 H 5.369905 3.884746 3.407782 2.159675 1.092563 17 H 6.255898 3.406660 3.883808 3.408995 2.162127 18 H 5.932184 2.162033 3.409056 3.885212 3.407480 19 Al 7.164755 5.959366 6.503101 6.099816 5.040307 20 Cl 5.965461 5.231581 5.885071 5.876264 5.218305 21 Cl 8.676282 8.025250 8.467798 7.939685 6.867181 22 Cl 3.810624 5.571953 4.785568 3.857063 3.880745 23 Cl 5.325278 7.016778 6.894442 6.429083 6.078478 11 12 13 14 15 11 C 0.000000 12 C 1.395571 0.000000 13 H 3.408128 2.161231 0.000000 14 H 3.883780 3.408431 2.488428 0.000000 15 H 3.408108 3.885057 4.310447 2.488213 0.000000 16 H 2.161235 3.408549 4.977073 4.308845 2.487178 17 H 1.092238 2.158086 4.308717 4.976014 4.311137 18 H 2.158686 1.092366 2.491801 4.311845 4.977388 19 Al 4.319919 4.866725 6.609322 7.466034 6.832232 20 Cl 4.473129 4.476811 5.623743 6.675061 6.660905 21 Cl 6.317289 6.963178 8.680543 9.398589 8.537411 22 Cl 4.821038 5.586219 6.442235 5.193044 3.560608 23 Cl 6.222382 6.693734 7.629917 7.426562 6.641628 16 17 18 19 20 16 H 0.000000 17 H 2.491694 0.000000 18 H 4.309383 2.483220 0.000000 19 Al 5.069678 3.695135 4.751464 0.000000 20 Cl 5.606253 4.303145 4.307502 2.125732 0.000000 21 Cl 6.683229 5.630925 6.851769 2.108507 3.591929 22 Cl 3.613024 5.256727 6.464037 5.663166 5.588165 23 Cl 6.032893 6.286065 7.093165 4.312791 3.824093 21 22 23 21 Cl 0.000000 22 Cl 6.681545 0.000000 23 Cl 4.546811 3.703836 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.143044 -1.850769 -0.683164 2 17 0 2.667374 2.696942 -0.395511 3 17 0 1.080787 -0.226116 -1.466660 4 17 0 -1.526868 -0.497313 1.494662 5 6 0 -3.070966 -1.036379 1.340982 6 7 0 -4.156910 -1.422996 1.256664 7 6 0 -2.957331 2.689351 0.844310 8 6 0 -3.769037 1.907196 0.020752 9 6 0 -3.276290 1.428700 -1.195282 10 6 0 -1.974862 1.740832 -1.591127 11 6 0 -1.164789 2.528021 -0.770035 12 6 0 -1.654173 2.998456 0.449314 13 1 0 -3.340761 3.054996 1.799553 14 1 0 -4.786233 1.659133 0.331748 15 1 0 -3.907362 0.807584 -1.834737 16 1 0 -1.591002 1.370314 -2.544575 17 1 0 -0.145342 2.771982 -1.076946 18 1 0 -1.015438 3.606467 1.093987 19 13 0 2.613052 0.671603 0.201214 20 17 0 1.525915 0.242429 1.976793 21 17 0 4.356997 -0.470310 -0.115797 22 17 0 -1.907482 -2.136650 -1.735262 23 17 0 0.802047 -3.227654 0.542140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2654628 0.1736870 0.1361049 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2519.3113127328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2519.2889337769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26478 LenP2D= 58589. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.69D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 18900300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2510 2200. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2495. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2333 2008. Error on total polarization charges = 0.01922 SCF Done: E(RwB97XD) = -4031.88025392 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80926-101.74875-101.71041-101.70995-101.69290 Alpha occ. eigenvalues -- -101.68637-101.68494 -56.28988 -56.25414 -14.48078 Alpha occ. eigenvalues -- -10.40631 -10.29692 -10.29663 -10.29644 -10.29604 Alpha occ. eigenvalues -- -10.29583 -10.29542 -9.69218 -9.63611 -9.59742 Alpha occ. eigenvalues -- -9.59696 -9.58038 -9.57372 -9.57230 -7.43972 Alpha occ. eigenvalues -- -7.43011 -7.42893 -7.37889 -7.37635 -7.37471 Alpha occ. eigenvalues -- -7.34067 -7.34024 -7.33681 -7.33641 -7.33629 Alpha occ. eigenvalues -- -7.33598 -7.32320 -7.32003 -7.31952 -7.31669 Alpha occ. eigenvalues -- -7.31528 -7.31316 -7.31294 -7.31170 -7.31153 Alpha occ. eigenvalues -- -4.35654 -4.32067 -2.89887 -2.89491 -2.89336 Alpha occ. eigenvalues -- -2.86217 -2.85903 -2.85876 -1.08409 -1.02529 Alpha occ. eigenvalues -- -0.97965 -0.96235 -0.94161 -0.93314 -0.92664 Alpha occ. eigenvalues -- -0.91291 -0.90856 -0.85078 -0.85065 -0.70092 Alpha occ. eigenvalues -- -0.70073 -0.69072 -0.61856 -0.58862 -0.56522 Alpha occ. eigenvalues -- -0.55212 -0.55030 -0.54605 -0.53934 -0.51308 Alpha occ. eigenvalues -- -0.51178 -0.50948 -0.50627 -0.50256 -0.49193 Alpha occ. eigenvalues -- -0.48125 -0.47222 -0.46799 -0.46259 -0.45182 Alpha occ. eigenvalues -- -0.44612 -0.44158 -0.43962 -0.43424 -0.43246 Alpha occ. eigenvalues -- -0.43088 -0.42896 -0.42735 -0.42449 -0.42237 Alpha occ. eigenvalues -- -0.41559 -0.41126 -0.40194 -0.33943 -0.33890 Alpha virt. eigenvalues -- -0.00382 0.02609 0.03404 0.04599 0.04975 Alpha virt. eigenvalues -- 0.06169 0.06450 0.06642 0.08399 0.09990 Alpha virt. eigenvalues -- 0.10494 0.12261 0.12409 0.13677 0.14504 Alpha virt. eigenvalues -- 0.15257 0.15877 0.16918 0.17494 0.17845 Alpha virt. eigenvalues -- 0.18653 0.19208 0.19416 0.20260 0.20446 Alpha virt. eigenvalues -- 0.21274 0.21417 0.22301 0.22708 0.23420 Alpha virt. eigenvalues -- 0.24212 0.24797 0.25629 0.25966 0.27403 Alpha virt. eigenvalues -- 0.27702 0.28386 0.28621 0.28884 0.29330 Alpha virt. eigenvalues -- 0.29359 0.29802 0.30208 0.31076 0.31242 Alpha virt. eigenvalues -- 0.31527 0.31862 0.32924 0.33427 0.34047 Alpha virt. eigenvalues -- 0.34349 0.34455 0.35055 0.36924 0.37793 Alpha virt. eigenvalues -- 0.38683 0.39158 0.39562 0.40147 0.40360 Alpha virt. eigenvalues -- 0.40611 0.40827 0.41447 0.41860 0.41957 Alpha virt. eigenvalues -- 0.42318 0.42924 0.43026 0.43845 0.44344 Alpha virt. eigenvalues -- 0.44742 0.45615 0.45841 0.46172 0.46617 Alpha virt. eigenvalues -- 0.47659 0.48214 0.48596 0.49047 0.49301 Alpha virt. eigenvalues -- 0.49721 0.49852 0.50026 0.50495 0.51129 Alpha virt. eigenvalues -- 0.51650 0.52635 0.52814 0.53529 0.53883 Alpha virt. eigenvalues -- 0.54458 0.54888 0.55419 0.55996 0.56148 Alpha virt. eigenvalues -- 0.56934 0.57302 0.57644 0.57920 0.58699 Alpha virt. eigenvalues -- 0.59170 0.59353 0.60001 0.60150 0.60464 Alpha virt. eigenvalues -- 0.61998 0.62169 0.62887 0.63778 0.64031 Alpha virt. eigenvalues -- 0.64829 0.65737 0.66071 0.66493 0.67364 Alpha virt. eigenvalues -- 0.68423 0.68656 0.69171 0.69654 0.70216 Alpha virt. eigenvalues -- 0.71192 0.71933 0.72756 0.73362 0.73674 Alpha virt. eigenvalues -- 0.74854 0.75176 0.75614 0.75969 0.76596 Alpha virt. eigenvalues -- 0.77659 0.77969 0.78239 0.79968 0.80643 Alpha virt. eigenvalues -- 0.81335 0.82728 0.83041 0.83353 0.84091 Alpha virt. eigenvalues -- 0.84406 0.85453 0.86335 0.86668 0.87370 Alpha virt. eigenvalues -- 0.87923 0.88509 0.89452 0.89604 0.90640 Alpha virt. eigenvalues -- 0.91083 0.92338 0.92968 0.93286 0.94014 Alpha virt. eigenvalues -- 0.94398 0.97087 0.98115 0.99114 1.00978 Alpha virt. eigenvalues -- 1.02945 1.03805 1.05162 1.05277 1.06030 Alpha virt. eigenvalues -- 1.07347 1.07679 1.08685 1.09484 1.09795 Alpha virt. eigenvalues -- 1.10324 1.11300 1.11907 1.12516 1.13521 Alpha virt. eigenvalues -- 1.14179 1.14485 1.15612 1.15866 1.16331 Alpha virt. eigenvalues -- 1.16495 1.17288 1.17533 1.17971 1.18137 Alpha virt. eigenvalues -- 1.18727 1.18945 1.19831 1.20478 1.20705 Alpha virt. eigenvalues -- 1.22387 1.23873 1.25370 1.25999 1.26656 Alpha virt. eigenvalues -- 1.26817 1.27999 1.28347 1.29196 1.30341 Alpha virt. eigenvalues -- 1.31520 1.34160 1.34458 1.35270 1.35854 Alpha virt. eigenvalues -- 1.36996 1.37606 1.40599 1.41831 1.42244 Alpha virt. eigenvalues -- 1.43443 1.44003 1.45417 1.47622 1.51551 Alpha virt. eigenvalues -- 1.53677 1.55283 1.56471 1.57827 1.58277 Alpha virt. eigenvalues -- 1.62869 1.65047 1.65659 1.66734 1.68042 Alpha virt. eigenvalues -- 1.69125 1.69378 1.70071 1.70734 1.73003 Alpha virt. eigenvalues -- 1.75753 1.77237 1.79372 1.80980 1.82476 Alpha virt. eigenvalues -- 1.82669 1.83277 1.83375 1.83940 1.84233 Alpha virt. eigenvalues -- 1.84689 1.85337 1.86252 1.86882 1.87096 Alpha virt. eigenvalues -- 1.87777 1.88667 1.89147 1.89280 1.89484 Alpha virt. eigenvalues -- 1.90150 1.91330 1.92037 1.92860 1.93479 Alpha virt. eigenvalues -- 1.94228 1.94829 1.95499 1.95748 1.96055 Alpha virt. eigenvalues -- 1.96443 1.96642 1.97759 1.98945 1.99186 Alpha virt. eigenvalues -- 2.00294 2.00712 2.01330 2.02036 2.02538 Alpha virt. eigenvalues -- 2.02952 2.03739 2.04303 2.05460 2.05716 Alpha virt. eigenvalues -- 2.06494 2.07348 2.07839 2.08199 2.08756 Alpha virt. eigenvalues -- 2.09191 2.09681 2.10531 2.11303 2.12158 Alpha virt. eigenvalues -- 2.12484 2.13214 2.13938 2.14446 2.14835 Alpha virt. eigenvalues -- 2.14992 2.15217 2.15629 2.15892 2.16416 Alpha virt. eigenvalues -- 2.16722 2.16865 2.17088 2.17370 2.18126 Alpha virt. eigenvalues -- 2.18222 2.18322 2.19296 2.20050 2.21406 Alpha virt. eigenvalues -- 2.22146 2.23041 2.23667 2.25114 2.25774 Alpha virt. eigenvalues -- 2.27108 2.27667 2.28184 2.29431 2.30162 Alpha virt. eigenvalues -- 2.31024 2.31756 2.32058 2.32344 2.32828 Alpha virt. eigenvalues -- 2.33566 2.34184 2.34965 2.35377 2.35531 Alpha virt. eigenvalues -- 2.36269 2.36477 2.36609 2.37072 2.37848 Alpha virt. eigenvalues -- 2.38620 2.38908 2.39797 2.39920 2.40921 Alpha virt. eigenvalues -- 2.42384 2.43379 2.43417 2.44323 2.44642 Alpha virt. eigenvalues -- 2.45463 2.45882 2.46505 2.46641 2.48093 Alpha virt. eigenvalues -- 2.49069 2.49682 2.49939 2.50400 2.52567 Alpha virt. eigenvalues -- 2.54004 2.55021 2.57029 2.57859 2.58242 Alpha virt. eigenvalues -- 2.58686 2.59684 2.60782 2.62324 2.65685 Alpha virt. eigenvalues -- 2.67159 2.68763 2.69376 2.71054 2.71810 Alpha virt. eigenvalues -- 2.73760 2.74199 2.77712 2.77920 2.78624 Alpha virt. eigenvalues -- 2.81271 2.82411 2.83001 2.84561 2.85149 Alpha virt. eigenvalues -- 2.86344 2.86521 2.89536 2.90298 2.90613 Alpha virt. eigenvalues -- 2.91214 2.91665 2.91982 2.93720 2.95721 Alpha virt. eigenvalues -- 2.96354 3.00620 3.01037 3.02027 3.03623 Alpha virt. eigenvalues -- 3.04439 3.05114 3.05911 3.09401 3.11810 Alpha virt. eigenvalues -- 3.12102 3.13330 3.13640 3.14187 3.14317 Alpha virt. eigenvalues -- 3.14689 3.15251 3.16815 3.21874 3.22241 Alpha virt. eigenvalues -- 3.23929 3.24884 3.25969 3.26873 3.27399 Alpha virt. eigenvalues -- 3.29765 3.31277 3.31755 3.33369 3.34594 Alpha virt. eigenvalues -- 3.36219 3.37302 3.38994 3.39237 3.39446 Alpha virt. eigenvalues -- 3.39799 3.41058 3.41748 3.43135 3.43741 Alpha virt. eigenvalues -- 3.49214 3.49463 3.49599 3.50149 3.52436 Alpha virt. eigenvalues -- 3.57304 3.57669 3.61341 3.63694 3.64686 Alpha virt. eigenvalues -- 3.67196 3.68509 3.69298 3.69548 3.76007 Alpha virt. eigenvalues -- 3.76967 3.82001 3.83071 3.83767 3.84182 Alpha virt. eigenvalues -- 3.84294 3.84652 3.84866 3.85249 3.87433 Alpha virt. eigenvalues -- 3.90226 3.90749 3.93600 3.94330 3.94918 Alpha virt. eigenvalues -- 3.95818 3.96885 3.97410 3.98853 3.99920 Alpha virt. eigenvalues -- 4.02166 4.02320 4.03452 4.06031 4.06613 Alpha virt. eigenvalues -- 4.14577 4.17319 4.18010 4.22680 4.23837 Alpha virt. eigenvalues -- 4.24388 4.29108 4.31050 4.31186 4.31874 Alpha virt. eigenvalues -- 4.33808 4.34124 4.37529 4.39546 4.39838 Alpha virt. eigenvalues -- 4.40103 4.40650 4.50813 4.53297 4.54153 Alpha virt. eigenvalues -- 4.54731 4.55251 4.62500 4.66214 4.66376 Alpha virt. eigenvalues -- 4.67783 4.71931 4.72419 4.74657 4.75493 Alpha virt. eigenvalues -- 4.80427 4.81594 4.82230 4.83553 4.84640 Alpha virt. eigenvalues -- 4.84853 4.87719 4.92580 5.04522 5.04835 Alpha virt. eigenvalues -- 5.09514 5.10611 5.11858 5.18989 5.19681 Alpha virt. eigenvalues -- 5.26358 5.27003 5.30250 5.41084 5.41780 Alpha virt. eigenvalues -- 5.48907 5.51396 5.52107 5.60698 5.61194 Alpha virt. eigenvalues -- 5.64760 5.65486 5.67960 5.82846 5.83196 Alpha virt. eigenvalues -- 5.89153 5.90905 6.20800 6.21048 6.29645 Alpha virt. eigenvalues -- 6.84451 7.86274 7.92002 8.09607 8.12400 Alpha virt. eigenvalues -- 8.13292 8.13924 8.14352 8.14911 8.15120 Alpha virt. eigenvalues -- 8.15971 8.16175 8.17489 8.18009 8.18660 Alpha virt. eigenvalues -- 8.18828 8.20221 8.20374 8.20735 8.21711 Alpha virt. eigenvalues -- 8.23094 8.24016 8.25052 8.25551 8.27151 Alpha virt. eigenvalues -- 8.27425 8.28010 8.29693 8.30147 8.30411 Alpha virt. eigenvalues -- 8.30925 8.32053 8.33977 8.34435 8.35291 Alpha virt. eigenvalues -- 8.37619 8.42284 8.47298 9.32647 9.47896 Alpha virt. eigenvalues -- 9.50505 9.51832 9.54980 9.56055 10.81771 Alpha virt. eigenvalues -- 10.83286 10.83515 10.84831 10.86257 10.86633 Alpha virt. eigenvalues -- 10.88415 10.88697 10.89444 10.89850 10.92374 Alpha virt. eigenvalues -- 10.93145 10.95002 11.00047 11.12161 11.15810 Alpha virt. eigenvalues -- 11.22686 11.24433 11.25704 11.26195 11.45889 Alpha virt. eigenvalues -- 22.61223 22.73594 23.22857 23.23938 23.32691 Alpha virt. eigenvalues -- 23.33160 24.16156 24.96429 25.00780 25.05667 Alpha virt. eigenvalues -- 25.09988 25.24964 25.47866 26.52073 32.25477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.966155 -0.000533 0.351423 0.091663 -0.001630 -0.001001 2 Cl -0.000533 16.839949 -0.014385 -0.000012 -0.000001 -0.000000 3 Cl 0.351423 -0.014385 16.641285 -0.002364 0.000139 0.000000 4 Cl 0.091663 -0.000012 -0.002364 16.472395 0.356193 -0.043560 5 C -0.001630 -0.000001 0.000139 0.356193 4.823253 0.838495 6 N -0.001001 -0.000000 0.000000 -0.043560 0.838495 6.259279 7 C 0.000231 0.000006 0.000107 0.010451 -0.001614 -0.001170 8 C -0.001087 0.000014 0.000007 -0.010184 0.003770 -0.003510 9 C 0.001047 -0.000017 -0.000411 0.007589 0.001750 -0.001778 10 C 0.002897 -0.000137 -0.004309 -0.010284 -0.000649 0.000121 11 C 0.001049 -0.011980 -0.004200 0.006870 -0.000127 0.000038 12 C -0.000384 0.001259 0.000650 -0.015827 -0.000501 0.000127 13 H 0.000011 -0.000002 0.000000 0.000676 0.000096 -0.000010 14 H 0.000016 -0.000000 -0.000000 -0.000255 -0.000727 0.001163 15 H 0.000150 0.000000 0.000002 -0.000010 0.000378 0.000311 16 H -0.000212 0.000007 -0.000012 -0.000051 -0.000054 -0.000003 17 H -0.000223 0.010576 -0.000479 0.000106 -0.000011 -0.000000 18 H -0.000018 0.001717 0.000004 -0.000457 0.000007 0.000001 19 Al 0.005583 0.460781 0.191470 -0.000858 0.000099 -0.000004 20 Cl 0.015833 -0.015017 -0.019519 -0.002273 0.000493 -0.000021 21 Cl 0.001087 -0.015108 -0.014520 0.000007 0.000000 -0.000000 22 Cl 0.494550 -0.000001 -0.012192 -0.009676 0.005387 -0.002510 23 Cl 0.501121 -0.000005 -0.012343 -0.007422 0.000789 0.000003 7 8 9 10 11 12 1 Al 0.000231 -0.001087 0.001047 0.002897 0.001049 -0.000384 2 Cl 0.000006 0.000014 -0.000017 -0.000137 -0.011980 0.001259 3 Cl 0.000107 0.000007 -0.000411 -0.004309 -0.004200 0.000650 4 Cl 0.010451 -0.010184 0.007589 -0.010284 0.006870 -0.015827 5 C -0.001614 0.003770 0.001750 -0.000649 -0.000127 -0.000501 6 N -0.001170 -0.003510 -0.001778 0.000121 0.000038 0.000127 7 C 4.982244 0.408218 -0.041027 -0.044335 -0.024898 0.435753 8 C 0.408218 5.118887 0.383011 -0.000027 -0.067252 -0.010970 9 C -0.041027 0.383011 5.041112 0.386176 -0.015979 -0.039834 10 C -0.044335 -0.000027 0.386176 5.133609 0.367748 -0.011213 11 C -0.024898 -0.067252 -0.015979 0.367748 5.097942 0.413114 12 C 0.435753 -0.010970 -0.039834 -0.011213 0.413114 5.001942 13 H 0.450578 -0.043161 0.008732 -0.003692 0.009712 -0.043583 14 H -0.040531 0.454303 -0.045587 0.008742 -0.003521 0.008670 15 H 0.008178 -0.040790 0.453046 -0.047072 0.009396 -0.003285 16 H -0.002127 0.006863 -0.034007 0.444667 -0.040353 0.006079 17 H 0.002969 -0.001192 0.003357 -0.029271 0.420952 -0.027784 18 H -0.036115 0.008106 -0.003049 0.009149 -0.043227 0.444362 19 Al -0.000205 0.000092 -0.000292 0.000280 0.000284 0.001151 20 Cl -0.000416 0.000060 -0.000048 -0.000275 -0.000345 0.000905 21 Cl -0.000000 0.000000 -0.000000 0.000016 -0.000045 -0.000004 22 Cl 0.000551 -0.002584 -0.000824 -0.004491 0.000539 -0.000205 23 Cl 0.000003 0.000003 -0.000001 -0.000031 -0.000011 0.000002 13 14 15 16 17 18 1 Al 0.000011 0.000016 0.000150 -0.000212 -0.000223 -0.000018 2 Cl -0.000002 -0.000000 0.000000 0.000007 0.010576 0.001717 3 Cl 0.000000 -0.000000 0.000002 -0.000012 -0.000479 0.000004 4 Cl 0.000676 -0.000255 -0.000010 -0.000051 0.000106 -0.000457 5 C 0.000096 -0.000727 0.000378 -0.000054 -0.000011 0.000007 6 N -0.000010 0.001163 0.000311 -0.000003 -0.000000 0.000001 7 C 0.450578 -0.040531 0.008178 -0.002127 0.002969 -0.036115 8 C -0.043161 0.454303 -0.040790 0.006863 -0.001192 0.008106 9 C 0.008732 -0.045587 0.453046 -0.034007 0.003357 -0.003049 10 C -0.003692 0.008742 -0.047072 0.444667 -0.029271 0.009149 11 C 0.009712 -0.003521 0.009396 -0.040353 0.420952 -0.043227 12 C -0.043583 0.008670 -0.003285 0.006079 -0.027784 0.444362 13 H 0.488177 -0.004466 -0.000088 0.000024 -0.000098 -0.004552 14 H -0.004466 0.478749 -0.004193 -0.000088 0.000032 -0.000097 15 H -0.000088 -0.004193 0.482859 -0.003795 -0.000128 0.000021 16 H 0.000024 -0.000088 -0.003795 0.469494 -0.002289 -0.000081 17 H -0.000098 0.000032 -0.000128 -0.002289 0.467217 -0.004134 18 H -0.004552 -0.000097 0.000021 -0.000081 -0.004134 0.490670 19 Al -0.000005 0.000001 -0.000003 0.000106 -0.000313 0.000361 20 Cl -0.000006 0.000001 0.000000 -0.000005 -0.000345 0.000186 21 Cl 0.000000 0.000000 -0.000000 0.000000 0.000014 0.000000 22 Cl 0.000002 -0.000047 0.002346 0.000830 -0.000030 -0.000001 23 Cl 0.000000 -0.000000 0.000001 0.000001 -0.000000 -0.000000 19 20 21 22 23 1 Al 0.005583 0.015833 0.001087 0.494550 0.501121 2 Cl 0.460781 -0.015017 -0.015108 -0.000001 -0.000005 3 Cl 0.191470 -0.019519 -0.014520 -0.012192 -0.012343 4 Cl -0.000858 -0.002273 0.000007 -0.009676 -0.007422 5 C 0.000099 0.000493 0.000000 0.005387 0.000789 6 N -0.000004 -0.000021 -0.000000 -0.002510 0.000003 7 C -0.000205 -0.000416 -0.000000 0.000551 0.000003 8 C 0.000092 0.000060 0.000000 -0.002584 0.000003 9 C -0.000292 -0.000048 -0.000000 -0.000824 -0.000001 10 C 0.000280 -0.000275 0.000016 -0.004491 -0.000031 11 C 0.000284 -0.000345 -0.000045 0.000539 -0.000011 12 C 0.001151 0.000905 -0.000004 -0.000205 0.000002 13 H -0.000005 -0.000006 0.000000 0.000002 0.000000 14 H 0.000001 0.000001 0.000000 -0.000047 -0.000000 15 H -0.000003 0.000000 -0.000000 0.002346 0.000001 16 H 0.000106 -0.000005 0.000000 0.000830 0.000001 17 H -0.000313 -0.000345 0.000014 -0.000030 -0.000000 18 H 0.000361 0.000186 0.000000 -0.000001 -0.000000 19 Al 10.896959 0.427352 0.468652 0.000015 0.001923 20 Cl 0.427352 16.891616 -0.014877 -0.000024 -0.005871 21 Cl 0.468652 -0.014877 16.834844 -0.000002 -0.000201 22 Cl 0.000015 -0.000024 -0.000002 16.695119 -0.010481 23 Cl 0.001923 -0.005871 -0.000201 -0.010481 16.685366 Mulliken charges: 1 1 Al 0.572268 2 Cl -0.257111 3 Cl -0.100355 4 Cl 0.157284 5 C -0.025536 6 N -0.045972 7 C -0.106853 8 C -0.202577 9 C -0.102967 10 C -0.197621 11 C -0.115707 12 C -0.160423 13 H 0.141654 14 H 0.147835 15 H 0.142675 16 H 0.155004 17 H 0.161074 18 H 0.137146 19 Al 0.546569 20 Cl -0.277404 21 Cl -0.259865 22 Cl -0.156272 23 Cl -0.152846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.572268 2 Cl -0.257111 3 Cl -0.100355 4 Cl 0.157284 5 C -0.025536 6 N -0.045972 7 C 0.034801 8 C -0.054742 9 C 0.039708 10 C -0.042618 11 C 0.045367 12 C -0.023276 19 Al 0.546569 20 Cl -0.277404 21 Cl -0.259865 22 Cl -0.156272 23 Cl -0.152846 Electronic spatial extent (au): = 8035.1727 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0376 Y= -1.0310 Z= -1.0961 Tot= 2.5331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.6911 YY= -166.7437 ZZ= -153.1639 XY= -7.2919 XZ= -2.3323 YZ= 7.5644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4915 YY= 2.4558 ZZ= 16.0356 XY= -7.2919 XZ= -2.3323 YZ= 7.5644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9204 YYY= -39.4003 ZZZ= -3.8178 XYY= 18.6835 XXY= 21.9369 XXZ= -6.0650 XZZ= 0.2734 YZZ= -6.8689 YYZ= 10.4990 XYZ= -11.6293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6441.1913 YYYY= -3513.1040 ZZZZ= -1406.1200 XXXY= -134.2913 XXXZ= 109.9034 YYYX= 28.9732 YYYZ= 81.2109 ZZZX= -21.0804 ZZZY= 19.0144 XXYY= -1685.0322 XXZZ= -1212.0783 YYZZ= -792.0142 XXYZ= 94.1769 YYXZ= -32.9107 ZZXY= -6.2860 N-N= 2.519288933777D+03 E-N=-1.461074766121D+04 KE= 4.024490963170D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26478 LenP2D= 58589. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000846333 0.000116023 -0.001566648 2 17 -0.000618852 0.003285704 0.001254977 3 17 0.001556635 0.002575622 0.002351483 4 17 0.007148029 0.002479148 -0.000382322 5 6 0.011307523 0.004448792 -0.000353917 6 7 -0.017968486 -0.005921801 0.000940726 7 6 0.000065465 0.000012677 -0.000561373 8 6 -0.000483531 -0.000311345 -0.000233859 9 6 -0.000324862 -0.000539378 0.000463543 10 6 0.000359891 -0.000459576 0.000469125 11 6 0.000807229 0.000163130 0.000468081 12 6 0.000145257 0.000062188 -0.000522458 13 1 -0.002285302 0.002416998 -0.006174641 14 1 -0.006549055 -0.001593148 -0.002185433 15 1 -0.004153170 -0.004043936 0.003948346 16 1 0.002280939 -0.002440438 0.006196509 17 1 0.006883539 0.001262801 0.001994266 18 1 0.004340689 0.003827237 -0.003889460 19 13 0.001418568 0.000436244 -0.000694753 20 17 -0.003034256 -0.001457760 -0.001585536 21 17 0.002237434 -0.001628415 0.000803731 22 17 -0.004254531 -0.000015732 0.001769453 23 17 0.001967180 -0.002675037 -0.002509839 ------------------------------------------------------------------- Cartesian Forces: Max 0.017968486 RMS 0.003731351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00000 -0.00000 -0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00032 0.00266 0.00607 Eigenvalues --- 0.01583 0.01585 0.02379 0.02769 0.03249 Eigenvalues --- 0.03310 0.04572 0.05306 0.06473 0.06773 Eigenvalues --- 0.06774 0.06890 0.07044 0.07076 0.07105 Eigenvalues --- 0.07623 0.09505 0.09511 0.09586 0.12674 Eigenvalues --- 0.12744 0.16105 0.18242 0.20463 0.22960 Eigenvalues --- 0.26798 0.29747 0.29762 0.30952 0.33766 Eigenvalues --- 0.42376 0.43259 0.43541 0.58631 0.58911 Eigenvalues --- 0.64395 0.66101 0.67268 0.67322 0.76267 Eigenvalues --- 0.99258 1.07742 1.21589 1.21673 1.46730 Eigenvalues --- 1.57560 1.57607 2.89227 RFO step: Lambda=-3.12671661D-03 EMin=-7.77156117D-16 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 B after Tr= -0.008537 0.008347 -0.000507 Rot= 1.000000 -0.000042 -0.000223 -0.000114 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84440 -0.00085 0.00000 -0.02154 -0.03173 -1.87614 Y1 5.14222 0.00012 0.00000 0.00859 0.01660 5.15883 Z1 -1.07851 -0.00157 0.00000 -0.00840 -0.00763 -1.08615 X2 -7.34029 -0.00062 0.00000 -0.07542 -0.08358 -7.42387 Y2 -3.34802 0.00329 0.00000 0.02918 0.03592 -3.31210 Z2 -0.81776 0.00125 0.00000 -0.02780 -0.02528 -0.84303 X3 -4.18173 0.00156 0.00000 0.01017 -0.00004 -4.18176 Y3 2.14683 0.00258 0.00000 -0.01034 -0.00272 2.14411 Z3 -2.66946 0.00235 0.00000 0.01983 0.02137 -2.64809 X4 0.61609 0.00715 0.00000 0.06756 0.05984 0.67592 Y4 2.45980 0.00248 0.00000 0.03740 0.04564 2.50544 Z4 3.05283 -0.00038 0.00000 0.02565 0.02505 3.07788 X5 3.56033 0.01131 0.00000 0.02151 0.01344 3.57377 Y5 3.42273 0.00445 0.00000 0.13433 0.14325 3.56598 Z5 2.85158 -0.00035 0.00000 -0.00395 -0.00576 2.84582 X6 5.63017 -0.01797 0.00000 0.04984 0.04160 5.67177 Y6 4.11333 -0.00592 0.00000 0.02147 0.03087 4.14420 Z6 2.75518 0.00094 0.00000 0.02939 0.02669 2.78187 X7 3.22604 0.00007 0.00000 0.01767 0.01075 3.23679 Y7 -3.59454 0.00001 0.00000 -0.04196 -0.03303 -3.62757 Z7 1.78230 -0.00056 0.00000 -0.01163 -0.01389 1.76840 X8 4.82747 -0.00048 0.00000 0.01490 0.00699 4.83445 Y8 -2.12174 -0.00031 0.00000 -0.04741 -0.03799 -2.15973 Z8 0.29036 -0.00023 0.00000 0.00009 -0.00276 0.28760 X9 3.97172 -0.00032 0.00000 0.02233 0.01318 3.98489 Y9 -1.15861 -0.00054 0.00000 -0.04204 -0.03262 -1.19123 Z9 -2.01299 0.00046 0.00000 0.01274 0.01034 -2.00265 X10 1.52009 0.00036 0.00000 0.03287 0.02346 1.54355 Y10 -1.68430 -0.00046 0.00000 -0.03273 -0.02379 -1.70809 Z10 -2.83092 0.00047 0.00000 0.01258 0.01123 -2.81969 X11 -0.07833 0.00081 0.00000 0.03689 0.02848 -0.04986 Y11 -3.16660 0.00016 0.00000 -0.02948 -0.02103 -3.18762 Z11 -1.34374 0.00047 0.00000 -0.00038 -0.00114 -1.34488 X12 0.77122 0.00015 0.00000 0.02798 0.02081 0.79203 Y12 -4.11448 0.00006 0.00000 -0.03324 -0.02479 -4.13927 Z12 0.96599 -0.00052 0.00000 -0.01180 -0.01302 0.95297 X13 3.89178 -0.00229 0.00000 0.00895 0.00300 3.89478 Y13 -4.33165 0.00242 0.00000 -0.04069 -0.03176 -4.36341 Z13 3.59185 -0.00617 0.00000 -0.02412 -0.02674 3.56511 X14 6.74374 -0.00655 0.00000 0.00135 -0.00637 6.73737 Y14 -1.70317 -0.00159 0.00000 -0.05449 -0.04469 -1.74786 Z14 0.93282 -0.00219 0.00000 -0.00085 -0.00452 0.92831 X15 5.21723 -0.00415 0.00000 0.01594 0.00601 5.22323 Y15 0.01101 -0.00404 0.00000 -0.04677 -0.03696 -0.02596 Z15 -3.17090 0.00395 0.00000 0.02603 0.02318 -3.14772 X16 0.85364 0.00228 0.00000 0.03860 0.02822 0.88186 Y16 -0.93804 -0.00244 0.00000 -0.02794 -0.01900 -0.95703 Z16 -4.63693 0.00620 0.00000 0.02838 0.02739 -4.60955 X17 -1.99889 0.00688 0.00000 0.05132 0.04271 -1.95618 Y17 -3.57747 0.00126 0.00000 -0.02284 -0.01477 -3.59224 Z17 -1.97845 0.00199 0.00000 -0.00143 -0.00137 -1.97981 X18 -0.48850 0.00434 0.00000 0.03271 0.02631 -0.46219 Y18 -5.25921 0.00383 0.00000 -0.02438 -0.01632 -5.27553 Z18 2.13385 -0.00389 0.00000 -0.02280 -0.02355 2.11031 X19 -7.18784 0.00142 0.00000 -0.01830 -0.02677 -7.21462 Y19 0.45619 0.00044 0.00000 0.00973 0.01641 0.47260 Z19 0.38032 -0.00069 0.00000 -0.00572 -0.00297 0.37736 X20 -5.20069 -0.00303 0.00000 -0.06801 -0.07509 -5.27577 Y20 1.16604 -0.00146 0.00000 -0.06777 -0.06095 1.10509 Z20 3.79851 -0.00159 0.00000 0.02869 0.03063 3.82915 X21 -10.42323 0.00224 0.00000 0.01661 0.00734 -10.41589 Y21 2.69197 -0.00163 0.00000 0.04702 0.05302 2.74499 Z21 -0.25985 0.00080 0.00000 0.00107 0.00544 -0.25441 X22 1.54812 -0.00425 0.00000 -0.05998 -0.07116 1.47696 Y22 5.64777 -0.00002 0.00000 0.05154 0.06048 5.70825 Z22 -2.97521 0.00177 0.00000 -0.04242 -0.04311 -3.01832 X23 -3.63372 0.00197 0.00000 -0.02764 -0.03739 -3.67111 Y23 7.73994 -0.00268 0.00000 -0.00920 -0.00179 7.73815 Z23 1.23912 -0.00251 0.00000 -0.01140 -0.00961 1.22951 Item Value Threshold Converged? Maximum Force 0.017968 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.143249 0.001800 NO RMS Displacement 0.035417 0.001200 NO Predicted change in Energy=-1.565955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.992809 2.729934 -0.574763 2 17 0 -3.928544 -1.752689 -0.446113 3 17 0 -2.212895 1.134615 -1.401311 4 17 0 0.357683 1.325821 1.628742 5 6 0 1.891160 1.887033 1.505943 6 7 0 3.001372 2.193016 1.472103 7 6 0 1.712835 -1.919628 0.935799 8 6 0 2.558282 -1.142880 0.152192 9 6 0 2.108714 -0.630372 -1.059755 10 6 0 0.816812 -0.903883 -1.492113 11 6 0 -0.026382 -1.686818 -0.711679 12 6 0 0.419126 -2.190406 0.504293 13 1 0 2.061027 -2.309015 1.886574 14 1 0 3.565264 -0.924925 0.491238 15 1 0 2.764015 -0.013737 -1.665703 16 1 0 0.466661 -0.506439 -2.439266 17 1 0 -1.035165 -1.900931 -1.047672 18 1 0 -0.244581 -2.791690 1.116726 19 13 0 -3.817812 0.250090 0.199689 20 17 0 -2.791820 0.584789 2.026297 21 17 0 -5.511851 1.452587 -0.134626 22 17 0 0.781576 3.020677 -1.597224 23 17 0 -1.942666 4.094855 0.650628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.359943 0.000000 3 Cl 2.171826 3.491759 0.000000 4 Cl 2.941224 5.670449 3.978147 0.000000 5 C 3.654737 7.136319 5.085423 1.637556 0.000000 6 N 4.520114 8.201943 6.046925 2.786692 1.152103 7 C 5.587552 5.810569 5.495620 3.584626 3.853249 8 C 5.304470 6.542839 5.510398 3.621784 3.384977 9 C 4.598513 6.171275 4.680613 3.757767 3.601036 10 C 4.161837 4.932848 3.652785 3.862916 4.234594 11 C 4.523320 3.911743 3.635507 3.834198 4.622470 12 C 5.231411 4.471812 4.649152 3.692156 4.449235 13 H 6.385539 6.451813 6.398061 4.022424 4.216700 14 H 5.938888 7.597432 6.419546 4.080239 3.426275 15 H 4.778243 7.021517 5.114513 4.293974 3.799229 16 H 4.010054 4.984338 3.309143 4.462931 4.829346 17 H 4.655142 2.958968 3.275156 4.417596 5.425220 18 H 5.823170 4.134437 5.062671 4.192706 5.157842 19 Al 3.837973 2.107237 2.433381 4.542482 6.080974 20 Cl 3.821466 3.587305 3.519369 3.259838 4.888446 21 Cl 4.716680 3.588548 3.548057 6.130005 7.595050 22 Cl 2.068429 6.804066 3.544357 3.668662 3.485107 23 Cl 2.065629 6.272186 3.611994 3.730397 4.506025 6 7 8 9 10 6 N 0.000000 7 C 4.343016 0.000000 8 C 3.614789 1.390021 0.000000 9 C 3.895980 2.408555 1.390536 0.000000 10 C 4.811410 2.780172 2.406985 1.389516 0.000000 11 C 5.384173 2.406920 2.778962 2.407462 1.390338 12 C 5.178710 1.390397 2.407753 2.781125 2.408097 13 H 4.617827 1.084819 2.148304 3.391308 3.864970 14 H 3.316870 2.149084 1.084652 2.147994 3.389413 15 H 3.843426 3.391933 2.149891 1.084818 2.148044 16 H 5.386152 3.865375 3.390515 2.148197 1.085203 17 H 6.277205 3.389102 3.863571 3.390936 2.149756 18 H 5.959010 2.150513 3.391894 3.866053 3.390636 19 Al 7.203837 5.986450 6.526652 6.122509 5.066911 20 Cl 6.037764 5.268131 5.926272 5.917395 5.255243 21 Cl 8.695101 8.044484 8.482084 7.954093 6.888228 22 Cl 3.877278 5.629393 4.853077 3.921777 3.926126 23 Cl 5.360534 7.044006 6.923933 6.454987 6.098643 11 12 13 14 15 11 C 0.000000 12 C 1.389484 0.000000 13 H 3.390476 2.149560 0.000000 14 H 3.863601 3.391135 2.474953 0.000000 15 H 3.390528 3.865911 4.287325 2.474805 0.000000 16 H 2.149638 3.391540 4.950169 4.285362 2.473660 17 H 1.084610 2.146474 4.285177 4.948210 4.286868 18 H 2.147421 1.084954 2.478199 4.288469 4.950816 19 Al 4.353980 4.899025 6.629883 7.481676 6.846147 20 Cl 4.506036 4.508700 5.651880 6.711792 6.697491 21 Cl 6.346591 6.989713 8.693870 9.404163 8.543082 22 Cl 4.857726 5.630553 6.494572 5.261024 3.625248 23 Cl 6.241456 6.715949 7.652887 7.453918 6.663240 16 17 18 19 20 16 H 0.000000 17 H 2.477221 0.000000 18 H 4.286411 2.470444 0.000000 19 Al 5.088529 3.731746 4.781356 0.000000 20 Cl 5.634690 4.325960 4.326240 2.121599 0.000000 21 Cl 6.700131 5.667491 6.879237 2.104170 3.580675 22 Cl 3.639885 5.274921 6.496317 5.662103 5.642040 23 Cl 6.043527 6.297399 7.108111 4.301364 3.864465 21 22 23 21 Cl 0.000000 22 Cl 6.648708 0.000000 23 Cl 4.509688 3.691638 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.128792 -1.854391 -0.683511 2 17 0 2.697030 2.692034 -0.411951 3 17 0 1.073742 -0.218398 -1.454400 4 17 0 -1.566120 -0.517124 1.506604 5 6 0 -3.082506 -1.111474 1.336576 6 7 0 -4.184062 -1.442368 1.270062 7 6 0 -2.979295 2.706904 0.829751 8 6 0 -3.786590 1.923502 0.013225 9 6 0 -3.295176 1.440903 -1.194749 10 6 0 -1.999695 1.750968 -1.590151 11 6 0 -1.194717 2.540553 -0.776759 12 6 0 -1.681965 3.014263 0.435203 13 1 0 -3.360021 3.072935 1.777327 14 1 0 -4.796301 1.677025 0.323391 15 1 0 -3.920599 0.819094 -1.826437 16 1 0 -1.616912 1.376870 -2.534182 17 1 0 -0.183193 2.783183 -1.083887 18 1 0 -1.047942 3.620818 1.073350 19 13 0 2.617237 0.677178 0.199961 20 17 0 1.554314 0.289811 1.994764 21 17 0 4.346761 -0.480489 -0.110018 22 17 0 -1.869936 -2.169561 -1.754718 23 17 0 0.822048 -3.216467 0.544283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631567 0.1723051 0.1350227 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2512.4693803275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2512.4472844182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26430 LenP2D= 58416. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.37D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001246 0.000713 -0.001481 Ang= 0.24 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 19324332. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2510 1184. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 987 127. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88132073 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80872-101.74935-101.71082-101.71026-101.69174 Alpha occ. eigenvalues -- -101.68585-101.68441 -56.28873 -56.25238 -14.47982 Alpha occ. eigenvalues -- -10.40516 -10.29385 -10.29357 -10.29340 -10.29298 Alpha occ. eigenvalues -- -10.29274 -10.29244 -9.69175 -9.63682 -9.59791 Alpha occ. eigenvalues -- -9.59736 -9.57922 -9.57328 -9.57186 -7.43926 Alpha occ. eigenvalues -- -7.42968 -7.42852 -7.37957 -7.37704 -7.37542 Alpha occ. eigenvalues -- -7.34114 -7.34061 -7.33732 -7.33690 -7.33670 Alpha occ. eigenvalues -- -7.33638 -7.32204 -7.31885 -7.31836 -7.31623 Alpha occ. eigenvalues -- -7.31481 -7.31272 -7.31250 -7.31127 -7.31109 Alpha occ. eigenvalues -- -4.35574 -4.31917 -2.89805 -2.89410 -2.89258 Alpha occ. eigenvalues -- -2.86065 -2.85753 -2.85728 -1.08546 -1.02609 Alpha occ. eigenvalues -- -0.98078 -0.96482 -0.94251 -0.93384 -0.92627 Alpha occ. eigenvalues -- -0.91229 -0.90842 -0.85218 -0.85206 -0.70205 Alpha occ. eigenvalues -- -0.70189 -0.69007 -0.62103 -0.58943 -0.56514 Alpha occ. eigenvalues -- -0.55232 -0.55078 -0.54671 -0.54050 -0.51379 Alpha occ. eigenvalues -- -0.51258 -0.51043 -0.50653 -0.50254 -0.49251 Alpha occ. eigenvalues -- -0.48176 -0.47191 -0.46873 -0.46387 -0.45205 Alpha occ. eigenvalues -- -0.44679 -0.44204 -0.43983 -0.43399 -0.43248 Alpha occ. eigenvalues -- -0.43082 -0.42910 -0.42726 -0.42454 -0.42270 Alpha occ. eigenvalues -- -0.41521 -0.41115 -0.40144 -0.33974 -0.33936 Alpha virt. eigenvalues -- -0.00279 0.02665 0.03400 0.04716 0.05027 Alpha virt. eigenvalues -- 0.06248 0.06466 0.06850 0.08608 0.10101 Alpha virt. eigenvalues -- 0.10636 0.12301 0.12489 0.13700 0.14582 Alpha virt. eigenvalues -- 0.15310 0.15882 0.17022 0.17548 0.17923 Alpha virt. eigenvalues -- 0.18661 0.19264 0.19483 0.20290 0.20415 Alpha virt. eigenvalues -- 0.21413 0.21476 0.22413 0.22711 0.23470 Alpha virt. eigenvalues -- 0.24141 0.24800 0.25631 0.26026 0.27426 Alpha virt. eigenvalues -- 0.27750 0.28176 0.28687 0.28895 0.29372 Alpha virt. eigenvalues -- 0.29453 0.29862 0.30266 0.31060 0.31220 Alpha virt. eigenvalues -- 0.31428 0.31799 0.32907 0.33502 0.34157 Alpha virt. eigenvalues -- 0.34449 0.34613 0.34989 0.36806 0.37793 Alpha virt. eigenvalues -- 0.38689 0.39189 0.39435 0.40227 0.40281 Alpha virt. eigenvalues -- 0.40653 0.40968 0.41607 0.41989 0.42068 Alpha virt. eigenvalues -- 0.42476 0.42953 0.43016 0.43826 0.44487 Alpha virt. eigenvalues -- 0.44701 0.45770 0.46051 0.46341 0.46711 Alpha virt. eigenvalues -- 0.47775 0.48297 0.48714 0.49019 0.49392 Alpha virt. eigenvalues -- 0.49728 0.49884 0.50006 0.50604 0.51153 Alpha virt. eigenvalues -- 0.51609 0.52716 0.52829 0.53468 0.53901 Alpha virt. eigenvalues -- 0.54359 0.54721 0.55070 0.56075 0.56251 Alpha virt. eigenvalues -- 0.56985 0.57243 0.57446 0.57989 0.58731 Alpha virt. eigenvalues -- 0.59186 0.59370 0.59922 0.60198 0.60620 Alpha virt. eigenvalues -- 0.62109 0.62126 0.62821 0.63859 0.63933 Alpha virt. eigenvalues -- 0.64874 0.65901 0.66019 0.66460 0.67354 Alpha virt. eigenvalues -- 0.68337 0.68658 0.69147 0.69493 0.70219 Alpha virt. eigenvalues -- 0.71351 0.72017 0.72609 0.73316 0.73734 Alpha virt. eigenvalues -- 0.74896 0.75305 0.75557 0.76077 0.76777 Alpha virt. eigenvalues -- 0.77756 0.77857 0.78112 0.80092 0.80621 Alpha virt. eigenvalues -- 0.81449 0.82585 0.83216 0.83540 0.84243 Alpha virt. eigenvalues -- 0.84465 0.85350 0.86125 0.86563 0.87627 Alpha virt. eigenvalues -- 0.88024 0.88387 0.89226 0.89754 0.90623 Alpha virt. eigenvalues -- 0.90811 0.92187 0.92997 0.93133 0.93976 Alpha virt. eigenvalues -- 0.94127 0.96835 0.98438 0.99143 1.01048 Alpha virt. eigenvalues -- 1.02765 1.03838 1.05290 1.05479 1.06206 Alpha virt. eigenvalues -- 1.07360 1.07956 1.08920 1.09670 1.09964 Alpha virt. eigenvalues -- 1.10359 1.11342 1.12063 1.12718 1.13579 Alpha virt. eigenvalues -- 1.14141 1.14696 1.15692 1.16363 1.16799 Alpha virt. eigenvalues -- 1.16943 1.17178 1.17563 1.18127 1.18394 Alpha virt. eigenvalues -- 1.18753 1.19271 1.20025 1.20690 1.20825 Alpha virt. eigenvalues -- 1.22482 1.23543 1.25764 1.26156 1.26388 Alpha virt. eigenvalues -- 1.26883 1.28157 1.28376 1.29144 1.30581 Alpha virt. eigenvalues -- 1.31532 1.34227 1.34457 1.35363 1.35955 Alpha virt. eigenvalues -- 1.37641 1.38246 1.40854 1.42319 1.42990 Alpha virt. eigenvalues -- 1.43855 1.44560 1.45904 1.48196 1.51760 Alpha virt. eigenvalues -- 1.53717 1.55785 1.56877 1.58145 1.58784 Alpha virt. eigenvalues -- 1.62412 1.64648 1.65950 1.66305 1.67396 Alpha virt. eigenvalues -- 1.68431 1.68883 1.69860 1.70669 1.72914 Alpha virt. eigenvalues -- 1.75916 1.77445 1.79400 1.80959 1.82511 Alpha virt. eigenvalues -- 1.83017 1.83258 1.83433 1.84031 1.84408 Alpha virt. eigenvalues -- 1.85239 1.85632 1.86235 1.86752 1.87036 Alpha virt. eigenvalues -- 1.87709 1.88293 1.88929 1.89028 1.89477 Alpha virt. eigenvalues -- 1.89868 1.91005 1.91826 1.92770 1.93347 Alpha virt. eigenvalues -- 1.94119 1.94651 1.95321 1.95580 1.95971 Alpha virt. eigenvalues -- 1.96433 1.96630 1.97683 1.97999 1.99104 Alpha virt. eigenvalues -- 2.00267 2.00456 2.01220 2.01913 2.02460 Alpha virt. eigenvalues -- 2.02854 2.03533 2.04399 2.05287 2.05713 Alpha virt. eigenvalues -- 2.06393 2.07314 2.07862 2.08278 2.08715 Alpha virt. eigenvalues -- 2.09081 2.09572 2.10309 2.11616 2.12167 Alpha virt. eigenvalues -- 2.12450 2.13370 2.13913 2.14416 2.14720 Alpha virt. eigenvalues -- 2.14925 2.15102 2.15482 2.15837 2.16129 Alpha virt. eigenvalues -- 2.16452 2.16780 2.17113 2.17362 2.17840 Alpha virt. eigenvalues -- 2.17981 2.18229 2.19331 2.20109 2.20525 Alpha virt. eigenvalues -- 2.21533 2.23005 2.23290 2.25094 2.25809 Alpha virt. eigenvalues -- 2.27009 2.27307 2.28191 2.29517 2.30259 Alpha virt. eigenvalues -- 2.31014 2.31953 2.32025 2.32694 2.33132 Alpha virt. eigenvalues -- 2.33655 2.34257 2.35172 2.35694 2.36023 Alpha virt. eigenvalues -- 2.36501 2.36786 2.37207 2.37589 2.38044 Alpha virt. eigenvalues -- 2.38645 2.39101 2.39662 2.40258 2.41124 Alpha virt. eigenvalues -- 2.42576 2.43245 2.43654 2.45042 2.45655 Alpha virt. eigenvalues -- 2.45723 2.45984 2.46791 2.46853 2.48070 Alpha virt. eigenvalues -- 2.49250 2.49794 2.50352 2.50523 2.52781 Alpha virt. eigenvalues -- 2.53979 2.55026 2.57619 2.58404 2.58881 Alpha virt. eigenvalues -- 2.59187 2.60399 2.60976 2.62442 2.66255 Alpha virt. eigenvalues -- 2.67215 2.69208 2.69906 2.70966 2.71640 Alpha virt. eigenvalues -- 2.73859 2.74150 2.77954 2.78313 2.78390 Alpha virt. eigenvalues -- 2.80388 2.80984 2.82514 2.84745 2.85156 Alpha virt. eigenvalues -- 2.86174 2.86980 2.90009 2.90673 2.90767 Alpha virt. eigenvalues -- 2.91395 2.91904 2.92466 2.94048 2.97217 Alpha virt. eigenvalues -- 2.97463 3.00828 3.01412 3.01954 3.03928 Alpha virt. eigenvalues -- 3.04714 3.05341 3.06052 3.09672 3.11894 Alpha virt. eigenvalues -- 3.13221 3.13948 3.14324 3.14757 3.14823 Alpha virt. eigenvalues -- 3.15199 3.15588 3.16504 3.21516 3.21915 Alpha virt. eigenvalues -- 3.23729 3.24878 3.25891 3.26959 3.27610 Alpha virt. eigenvalues -- 3.29753 3.31350 3.31652 3.33508 3.34480 Alpha virt. eigenvalues -- 3.36579 3.37629 3.38904 3.39702 3.39890 Alpha virt. eigenvalues -- 3.39993 3.41108 3.42185 3.42904 3.44040 Alpha virt. eigenvalues -- 3.49383 3.49786 3.49891 3.50201 3.53274 Alpha virt. eigenvalues -- 3.58821 3.59129 3.62678 3.64318 3.65278 Alpha virt. eigenvalues -- 3.68149 3.69288 3.69434 3.69648 3.76841 Alpha virt. eigenvalues -- 3.77285 3.82327 3.84466 3.84837 3.85260 Alpha virt. eigenvalues -- 3.85718 3.85869 3.86037 3.86152 3.88786 Alpha virt. eigenvalues -- 3.90717 3.91477 3.94044 3.94997 3.96414 Alpha virt. eigenvalues -- 3.96961 3.97122 3.98060 3.99551 4.00357 Alpha virt. eigenvalues -- 4.02279 4.02435 4.03708 4.07127 4.07624 Alpha virt. eigenvalues -- 4.15283 4.18438 4.19002 4.23589 4.24618 Alpha virt. eigenvalues -- 4.25097 4.29906 4.31992 4.32142 4.33092 Alpha virt. eigenvalues -- 4.35543 4.35733 4.39990 4.40545 4.40830 Alpha virt. eigenvalues -- 4.41094 4.41590 4.50518 4.54127 4.55087 Alpha virt. eigenvalues -- 4.56748 4.57115 4.63474 4.66566 4.67178 Alpha virt. eigenvalues -- 4.68712 4.73731 4.74146 4.75279 4.76182 Alpha virt. eigenvalues -- 4.81047 4.84002 4.84620 4.85453 4.86101 Alpha virt. eigenvalues -- 4.86288 4.90196 4.95502 5.06961 5.07222 Alpha virt. eigenvalues -- 5.09765 5.10960 5.14191 5.21553 5.22172 Alpha virt. eigenvalues -- 5.29427 5.30049 5.31039 5.43973 5.44622 Alpha virt. eigenvalues -- 5.51370 5.52458 5.54729 5.62901 5.63407 Alpha virt. eigenvalues -- 5.65531 5.65771 5.67857 5.86270 5.86480 Alpha virt. eigenvalues -- 5.91277 5.92373 6.25111 6.25283 6.31678 Alpha virt. eigenvalues -- 6.88326 7.87325 7.93650 8.09385 8.12338 Alpha virt. eigenvalues -- 8.13205 8.13777 8.14305 8.14856 8.14985 Alpha virt. eigenvalues -- 8.15797 8.15963 8.17299 8.17770 8.18562 Alpha virt. eigenvalues -- 8.18802 8.20070 8.20234 8.20494 8.21733 Alpha virt. eigenvalues -- 8.23128 8.24030 8.24868 8.25662 8.27102 Alpha virt. eigenvalues -- 8.27400 8.27959 8.29742 8.30082 8.30295 Alpha virt. eigenvalues -- 8.30866 8.31962 8.33878 8.34400 8.35453 Alpha virt. eigenvalues -- 8.37811 8.42444 8.47238 9.32012 9.48153 Alpha virt. eigenvalues -- 9.50626 9.51934 9.55039 9.56034 10.81646 Alpha virt. eigenvalues -- 10.83230 10.83547 10.84827 10.86309 10.86526 Alpha virt. eigenvalues -- 10.88305 10.88766 10.89363 10.89788 10.92052 Alpha virt. eigenvalues -- 10.92916 10.94900 11.00082 11.12630 11.16208 Alpha virt. eigenvalues -- 11.23028 11.24859 11.26115 11.26600 11.44465 Alpha virt. eigenvalues -- 22.60387 22.72991 23.27246 23.28174 23.37901 Alpha virt. eigenvalues -- 23.38412 24.23599 24.96281 25.00864 25.05154 Alpha virt. eigenvalues -- 25.09548 25.24642 25.48013 26.53205 32.24625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.968142 -0.000550 0.354262 0.089069 -0.001106 -0.000880 2 Cl -0.000550 16.837135 -0.014375 -0.000010 -0.000001 -0.000000 3 Cl 0.354262 -0.014375 16.631895 -0.002216 0.000111 -0.000001 4 Cl 0.089069 -0.000010 -0.002216 16.474149 0.356821 -0.044065 5 C -0.001106 -0.000001 0.000111 0.356821 4.820149 0.839517 6 N -0.000880 -0.000000 -0.000001 -0.044065 0.839517 6.254407 7 C 0.000258 0.000033 0.000075 0.009661 -0.001635 -0.001131 8 C -0.001051 0.000010 0.000027 -0.009757 0.003617 -0.002674 9 C 0.001006 -0.000012 -0.000452 0.007527 0.001470 -0.001779 10 C 0.002839 -0.000179 -0.004130 -0.009837 -0.000542 0.000166 11 C 0.000971 -0.010907 -0.004074 0.006798 -0.000157 0.000010 12 C -0.000427 0.001186 0.000757 -0.014354 -0.000279 0.000149 13 H 0.000011 -0.000002 0.000000 0.000622 0.000051 -0.000017 14 H 0.000013 -0.000000 -0.000000 -0.000266 -0.000524 0.001290 15 H 0.000161 0.000000 0.000001 -0.000019 0.000394 0.000289 16 H -0.000195 0.000001 0.000069 -0.000053 -0.000052 -0.000003 17 H -0.000224 0.010297 -0.000446 0.000092 -0.000011 -0.000000 18 H -0.000016 0.001511 0.000005 -0.000449 0.000006 0.000001 19 Al 0.005412 0.463002 0.191809 -0.000669 0.000102 -0.000004 20 Cl 0.014689 -0.015443 -0.018552 -0.000768 0.000593 -0.000016 21 Cl 0.001196 -0.015479 -0.014689 0.000007 0.000000 -0.000000 22 Cl 0.497023 -0.000001 -0.012459 -0.008935 0.005150 -0.002169 23 Cl 0.503299 -0.000005 -0.012587 -0.007134 0.000748 -0.000001 7 8 9 10 11 12 1 Al 0.000258 -0.001051 0.001006 0.002839 0.000971 -0.000427 2 Cl 0.000033 0.000010 -0.000012 -0.000179 -0.010907 0.001186 3 Cl 0.000075 0.000027 -0.000452 -0.004130 -0.004074 0.000757 4 Cl 0.009661 -0.009757 0.007527 -0.009837 0.006798 -0.014354 5 C -0.001635 0.003617 0.001470 -0.000542 -0.000157 -0.000279 6 N -0.001131 -0.002674 -0.001779 0.000166 0.000010 0.000149 7 C 4.979773 0.409279 -0.040126 -0.043683 -0.025157 0.436714 8 C 0.409279 5.108574 0.387473 -0.002953 -0.066065 -0.012078 9 C -0.040126 0.387473 5.033776 0.388212 -0.016010 -0.039645 10 C -0.043683 -0.002953 0.388212 5.129610 0.370621 -0.013105 11 C -0.025157 -0.066065 -0.016010 0.370621 5.087478 0.415239 12 C 0.436714 -0.012078 -0.039645 -0.013105 0.415239 4.997538 13 H 0.451737 -0.043032 0.008732 -0.003687 0.009738 -0.043442 14 H -0.041173 0.456221 -0.046061 0.008927 -0.003637 0.008881 15 H 0.008340 -0.041382 0.454773 -0.047121 0.009544 -0.003355 16 H -0.002227 0.006995 -0.034373 0.446639 -0.040884 0.006262 17 H 0.003142 -0.001238 0.003469 -0.030091 0.422918 -0.027894 18 H -0.036342 0.008172 -0.003077 0.009117 -0.043081 0.445965 19 Al -0.000205 0.000094 -0.000295 0.000283 0.000159 0.001197 20 Cl -0.000484 0.000077 -0.000069 -0.000190 -0.000463 0.001144 21 Cl -0.000000 0.000000 -0.000000 0.000014 -0.000043 -0.000003 22 Cl 0.000470 -0.002187 -0.001031 -0.003830 0.000497 -0.000190 23 Cl 0.000003 0.000003 -0.000000 -0.000032 -0.000008 0.000001 13 14 15 16 17 18 1 Al 0.000011 0.000013 0.000161 -0.000195 -0.000224 -0.000016 2 Cl -0.000002 -0.000000 0.000000 0.000001 0.010297 0.001511 3 Cl 0.000000 -0.000000 0.000001 0.000069 -0.000446 0.000005 4 Cl 0.000622 -0.000266 -0.000019 -0.000053 0.000092 -0.000449 5 C 0.000051 -0.000524 0.000394 -0.000052 -0.000011 0.000006 6 N -0.000017 0.001290 0.000289 -0.000003 -0.000000 0.000001 7 C 0.451737 -0.041173 0.008340 -0.002227 0.003142 -0.036342 8 C -0.043032 0.456221 -0.041382 0.006995 -0.001238 0.008172 9 C 0.008732 -0.046061 0.454773 -0.034373 0.003469 -0.003077 10 C -0.003687 0.008927 -0.047121 0.446639 -0.030091 0.009117 11 C 0.009738 -0.003637 0.009544 -0.040884 0.422918 -0.043081 12 C -0.043442 0.008881 -0.003355 0.006262 -0.027894 0.445965 13 H 0.487156 -0.004548 -0.000090 0.000026 -0.000103 -0.004608 14 H -0.004548 0.479418 -0.004326 -0.000089 0.000034 -0.000099 15 H -0.000090 -0.004326 0.482773 -0.003894 -0.000131 0.000022 16 H 0.000026 -0.000089 -0.003894 0.468860 -0.002466 -0.000083 17 H -0.000103 0.000034 -0.000131 -0.002466 0.469253 -0.004167 18 H -0.004608 -0.000099 0.000022 -0.000083 -0.004167 0.489518 19 Al -0.000005 0.000001 -0.000003 0.000103 -0.000132 0.000348 20 Cl -0.000008 0.000001 -0.000000 -0.000002 -0.000392 0.000238 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000014 0.000000 22 Cl 0.000002 -0.000039 0.002253 0.000881 -0.000028 -0.000001 23 Cl 0.000000 -0.000000 0.000001 0.000001 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005412 0.014689 0.001196 0.497023 0.503299 2 Cl 0.463002 -0.015443 -0.015479 -0.000001 -0.000005 3 Cl 0.191809 -0.018552 -0.014689 -0.012459 -0.012587 4 Cl -0.000669 -0.000768 0.000007 -0.008935 -0.007134 5 C 0.000102 0.000593 0.000000 0.005150 0.000748 6 N -0.000004 -0.000016 -0.000000 -0.002169 -0.000001 7 C -0.000205 -0.000484 -0.000000 0.000470 0.000003 8 C 0.000094 0.000077 0.000000 -0.002187 0.000003 9 C -0.000295 -0.000069 -0.000000 -0.001031 -0.000000 10 C 0.000283 -0.000190 0.000014 -0.003830 -0.000032 11 C 0.000159 -0.000463 -0.000043 0.000497 -0.000008 12 C 0.001197 0.001144 -0.000003 -0.000190 0.000001 13 H -0.000005 -0.000008 -0.000000 0.000002 0.000000 14 H 0.000001 0.000001 0.000000 -0.000039 -0.000000 15 H -0.000003 -0.000000 -0.000000 0.002253 0.000001 16 H 0.000103 -0.000002 0.000000 0.000881 0.000001 17 H -0.000132 -0.000392 0.000014 -0.000028 0.000000 18 H 0.000348 0.000238 0.000000 -0.000001 -0.000000 19 Al 10.896891 0.431295 0.469805 0.000012 0.002022 20 Cl 0.431295 16.886158 -0.015347 -0.000023 -0.005187 21 Cl 0.469805 -0.015347 16.834116 -0.000002 -0.000241 22 Cl 0.000012 -0.000023 -0.000002 16.688287 -0.010731 23 Cl 0.002022 -0.005187 -0.000241 -0.010731 16.679279 Mulliken charges: 1 1 Al 0.566098 2 Cl -0.256213 3 Cl -0.095030 4 Cl 0.153787 5 C -0.024422 6 N -0.043090 7 C -0.107322 8 C -0.198127 9 C -0.103510 10 C -0.197048 11 C -0.113487 12 C -0.160259 13 H 0.141468 14 H 0.145977 15 H 0.141770 16 H 0.154483 17 H 0.158104 18 H 0.137020 19 Al 0.538780 20 Cl -0.277252 21 Cl -0.259348 22 Cl -0.152949 23 Cl -0.149432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.566098 2 Cl -0.256213 3 Cl -0.095030 4 Cl 0.153787 5 C -0.024422 6 N -0.043090 7 C 0.034146 8 C -0.052149 9 C 0.038260 10 C -0.042565 11 C 0.044617 12 C -0.023239 19 Al 0.538780 20 Cl -0.277252 21 Cl -0.259348 22 Cl -0.152949 23 Cl -0.149432 Electronic spatial extent (au): = 8098.3098 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1662 Y= -1.1875 Z= -1.1597 Tot= 2.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3068 YY= -166.4505 ZZ= -153.3348 XY= -7.3635 XZ= -2.4456 YZ= 7.3282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9428 YY= 2.9135 ZZ= 16.0293 XY= -7.3635 XZ= -2.4456 YZ= 7.3282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0888 YYY= -39.6107 ZZZ= -4.0526 XYY= 18.1510 XXY= 21.5624 XXZ= -7.1951 XZZ= -0.0325 YZZ= -7.3068 YYZ= 10.7105 XYZ= -11.6836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6502.2994 YYYY= -3536.7622 ZZZZ= -1416.7777 XXXY= -139.2603 XXXZ= 112.3844 YYYX= 27.3080 YYYZ= 80.9587 ZZZX= -22.0592 ZZZY= 18.7995 XXYY= -1697.8889 XXZZ= -1223.3158 YYZZ= -798.7014 XXYZ= 95.6054 YYXZ= -33.0321 ZZXY= -6.3890 N-N= 2.512447284418D+03 E-N=-1.459720246703D+04 KE= 4.024700742010D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26430 LenP2D= 58416. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001140057 0.000084149 -0.001536800 2 17 -0.000220424 0.001686016 0.000485094 3 17 0.000907779 0.001163775 0.001869736 4 17 0.002892965 0.003818637 -0.001657671 5 6 0.007686985 -0.004091407 0.001916046 6 7 -0.010468826 0.000699790 -0.000787710 7 6 0.000233538 -0.000154859 0.000180898 8 6 0.000186165 0.000214376 0.000178890 9 6 0.000213118 0.000222670 0.000080504 10 6 -0.000065553 -0.000026429 -0.000348064 11 6 -0.000210662 0.000205262 0.000219098 12 6 -0.000229476 -0.000303976 0.000092083 13 1 -0.000605326 0.000554839 -0.001741376 14 1 -0.001737453 -0.000569768 -0.000581447 15 1 -0.001067206 -0.001245246 0.001124171 16 1 0.000714715 -0.000762261 0.001785420 17 1 0.001870345 0.000251405 0.000465783 18 1 0.001306361 0.000978815 -0.001117170 19 13 0.001484536 0.000483661 -0.000022616 20 17 -0.001526412 -0.000794615 -0.001214513 21 17 0.000952084 -0.000550218 0.000358656 22 17 -0.002275376 -0.000201697 0.001331431 23 17 0.001098178 -0.001662920 -0.001080442 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468826 RMS 0.001988260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.07D-03 DEPred=-1.57D-03 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 5.0454D-01 8.8258D-01 Trust test= 6.81D-01 RLast= 2.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- -0.00793 -0.00000 -0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00029 0.00231 0.00573 0.01581 Eigenvalues --- 0.01585 0.02026 0.02376 0.02773 0.03249 Eigenvalues --- 0.03301 0.04577 0.05318 0.06473 0.06773 Eigenvalues --- 0.06774 0.06893 0.07043 0.07076 0.07105 Eigenvalues --- 0.07621 0.09505 0.09511 0.09575 0.12676 Eigenvalues --- 0.12745 0.16198 0.18242 0.20422 0.22957 Eigenvalues --- 0.26774 0.29747 0.29762 0.30958 0.33761 Eigenvalues --- 0.42362 0.43249 0.43541 0.58579 0.58909 Eigenvalues --- 0.64390 0.66101 0.67268 0.67322 0.76266 Eigenvalues --- 0.99254 1.07742 1.21587 1.21671 1.46730 Eigenvalues --- 1.57560 1.57607 2.89198 RFO step: Lambda=-1.12967647D-02 EMin=-7.93469911D-03 Quartic linear search produced a step of -0.00751. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.493 B after Tr= -0.011031 0.014190 -0.001979 Rot= 1.000000 0.000322 -0.000292 -0.000319 Ang= 0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.87614 -0.00114 0.00024 -0.02742 -0.04215 -1.91829 Y1 5.15883 0.00008 -0.00012 0.00653 0.01867 5.17750 Z1 -1.08615 -0.00154 0.00006 -0.00659 -0.01072 -1.09687 X2 -7.42387 -0.00022 0.00063 -0.10042 -0.10924 -7.53312 Y2 -3.31210 0.00169 -0.00027 0.02709 0.03564 -3.27646 Z2 -0.84303 0.00049 0.00019 -0.04450 -0.03978 -0.88281 X3 -4.18176 0.00091 0.00000 0.01361 -0.00029 -4.18206 Y3 2.14411 0.00116 0.00002 -0.02913 -0.01927 2.12484 Z3 -2.64809 0.00187 -0.00016 0.02677 0.02570 -2.62239 X4 0.67592 0.00289 -0.00045 0.02903 0.01761 0.69353 Y4 2.50544 0.00382 -0.00034 0.17971 0.19596 2.70140 Z4 3.07788 -0.00166 -0.00019 -0.03706 -0.04136 3.03651 X5 3.57377 0.00769 -0.00010 0.15697 0.14541 3.71918 Y5 3.56598 -0.00409 -0.00108 -0.20189 -0.18450 3.38148 Z5 2.84582 0.00192 0.00004 0.10204 0.09576 2.94158 X6 5.67177 -0.01047 -0.00031 -0.00247 -0.01501 5.65676 Y6 4.14420 0.00070 -0.00023 0.24399 0.26334 4.40754 Z6 2.78187 -0.00079 -0.00020 -0.01982 -0.02814 2.75374 X7 3.23679 0.00023 -0.00008 0.02266 0.01493 3.25172 Y7 -3.62757 -0.00015 0.00025 -0.06010 -0.04245 -3.67002 Z7 1.76840 0.00018 0.00010 -0.00426 -0.00567 1.76274 X8 4.83445 0.00019 -0.00005 0.02598 0.01648 4.85093 Y8 -2.15973 0.00021 0.00029 -0.05755 -0.03979 -2.19952 Z8 0.28760 0.00018 0.00002 0.00656 0.00320 0.29080 X9 3.98489 0.00021 -0.00010 0.03175 0.02025 4.00514 Y9 -1.19123 0.00022 0.00024 -0.04558 -0.02986 -1.22110 Z9 -2.00265 0.00008 -0.00008 0.01262 0.00902 -1.99363 X10 1.54355 -0.00007 -0.00018 0.03413 0.02239 1.56594 Y10 -1.70809 -0.00003 0.00018 -0.03606 -0.02249 -1.73058 Z10 -2.81969 -0.00035 -0.00008 0.00772 0.00586 -2.81382 X11 -0.04986 -0.00021 -0.00021 0.03066 0.02069 -0.02917 Y11 -3.18762 0.00021 0.00016 -0.03808 -0.02462 -3.21224 Z11 -1.34488 0.00022 0.00001 -0.00281 -0.00269 -1.34757 X12 0.79203 -0.00023 -0.00016 0.02488 0.01692 0.80895 Y12 -4.13927 -0.00030 0.00019 -0.05044 -0.03493 -4.17420 Z12 0.95297 0.00009 0.00010 -0.00879 -0.00845 0.94452 X13 3.89478 -0.00061 -0.00002 0.01713 0.01098 3.90576 Y13 -4.36341 0.00055 0.00024 -0.06773 -0.04852 -4.41192 Z13 3.56511 -0.00174 0.00020 -0.00986 -0.01107 3.55404 X14 6.73737 -0.00174 0.00005 0.02275 0.01347 6.75084 Y14 -1.74786 -0.00057 0.00034 -0.06583 -0.04639 -1.79424 Z14 0.92831 -0.00058 0.00003 0.00918 0.00446 0.93276 X15 5.22323 -0.00107 -0.00005 0.03320 0.02034 5.24357 Y15 -0.02596 -0.00125 0.00028 -0.04503 -0.02922 -0.05518 Z15 -3.14772 0.00112 -0.00017 0.02144 0.01626 -3.13146 X16 0.88186 0.00071 -0.00021 0.03853 0.02523 0.90709 Y16 -0.95703 -0.00076 0.00014 -0.02629 -0.01433 -0.97136 Z16 -4.60955 0.00179 -0.00021 0.01449 0.01240 -4.59715 X17 -1.95618 0.00187 -0.00032 0.03467 0.02447 -1.93171 Y17 -3.59224 0.00025 0.00011 -0.03109 -0.01929 -3.61153 Z17 -1.97981 0.00047 0.00001 -0.00773 -0.00624 -1.98606 X18 -0.46219 0.00131 -0.00020 0.02312 0.01651 -0.44568 Y18 -5.27553 0.00098 0.00012 -0.05013 -0.03475 -5.31028 Z18 2.11031 -0.00112 0.00018 -0.01732 -0.01544 2.09487 X19 -7.21462 0.00148 0.00020 -0.02587 -0.03678 -7.25140 Y19 0.47260 0.00048 -0.00012 0.00553 0.01522 0.48782 Z19 0.37736 -0.00002 0.00002 -0.00191 0.00005 0.37741 X20 -5.27577 -0.00153 0.00056 -0.05905 -0.06791 -5.34369 Y20 1.10509 -0.00079 0.00046 -0.08883 -0.07509 1.03000 Z20 3.82915 -0.00121 -0.00023 0.03027 0.03052 3.85967 X21 -10.41589 0.00095 -0.00006 0.02402 0.01099 -10.40489 Y21 2.74499 -0.00055 -0.00040 0.07312 0.08012 2.82511 Z21 -0.25441 0.00036 -0.00004 0.00343 0.00566 -0.24874 X22 1.47696 -0.00228 0.00053 -0.05675 -0.07270 1.40426 Y22 5.70825 -0.00020 -0.00045 0.05179 0.06446 5.77272 Z22 -3.01832 0.00133 0.00032 -0.03418 -0.04037 -3.05868 X23 -3.67111 0.00110 0.00028 -0.03762 -0.05257 -3.72368 Y23 7.73815 -0.00166 0.00001 -0.02054 -0.00791 7.73025 Z23 1.22951 -0.00108 0.00007 0.00576 0.00105 1.23056 Item Value Threshold Converged? Maximum Force 0.010469 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.263342 0.001800 NO RMS Displacement 0.059662 0.001200 NO Predicted change in Energy=-4.472499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.015113 2.739813 -0.580439 2 17 0 -3.986353 -1.733829 -0.467163 3 17 0 -2.213051 1.124417 -1.387711 4 17 0 0.367000 1.429520 1.606853 5 6 0 1.968106 1.789400 1.556616 6 7 0 2.993431 2.332371 1.457214 7 6 0 1.720738 -1.942090 0.932801 8 6 0 2.567001 -1.163935 0.153883 9 6 0 2.119429 -0.646176 -1.054983 10 6 0 0.828660 -0.915786 -1.489011 11 6 0 -0.015434 -1.699844 -0.713104 12 6 0 0.428079 -2.208892 0.499821 13 1 0 2.066837 -2.334690 1.880715 14 1 0 3.572390 -0.949473 0.493597 15 1 0 2.774780 -0.029201 -1.657098 16 1 0 0.480012 -0.514024 -2.432705 17 1 0 -1.022217 -1.911140 -1.050976 18 1 0 -0.235844 -2.810078 1.108556 19 13 0 -3.837277 0.258145 0.199716 20 17 0 -2.827758 0.545050 2.042447 21 17 0 -5.506033 1.494984 -0.131630 22 17 0 0.743102 3.054789 -1.618586 23 17 0 -1.970486 4.090671 0.651184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.371646 0.000000 3 Cl 2.167083 3.487346 0.000000 4 Cl 2.900233 5.767148 3.964487 0.000000 5 C 3.790763 7.208635 5.156873 1.641822 0.000000 6 N 4.515137 8.303891 6.054767 2.781308 1.164470 7 C 5.629830 5.879979 5.501175 3.695227 3.791352 8 C 5.348834 6.607340 5.519236 3.698261 3.323932 9 C 4.638477 6.229696 4.692131 3.803274 3.574266 10 C 4.193854 4.989762 3.663973 3.911261 4.229919 11 C 4.552748 3.978674 3.641575 3.914252 4.610952 12 C 5.266826 4.544003 4.652880 3.803589 4.413031 13 H 6.426996 6.520328 6.400427 4.139290 4.137983 14 H 5.984110 7.659823 6.427415 4.144089 3.347411 15 H 4.815592 7.073516 5.126584 4.310295 3.779681 16 H 4.031594 5.029881 3.321007 4.484213 4.840958 17 H 4.674700 3.026282 3.278122 4.489319 5.425455 18 H 5.853311 4.208030 5.061713 4.311137 5.119897 19 Al 3.838219 2.105923 2.430733 4.585640 6.155355 20 Cl 3.870685 3.582426 3.532636 3.343427 4.978429 21 Cl 4.681815 3.584305 3.543839 6.125286 7.668091 22 Cl 2.065981 6.828206 3.538146 3.631309 3.630944 23 Cl 2.062632 6.264122 3.607574 3.668633 4.650609 6 7 8 9 10 6 N 0.000000 7 C 4.490631 0.000000 8 C 3.755618 1.388668 0.000000 9 C 3.993338 2.406165 1.389155 0.000000 10 C 4.890500 2.777458 2.404685 1.388220 0.000000 11 C 5.479261 2.404574 2.776299 2.405149 1.388983 12 C 5.302895 1.389108 2.405534 2.778518 2.405835 13 H 4.776964 1.082802 2.145409 3.387058 3.860236 14 H 3.469042 2.146347 1.082685 2.145037 3.385251 15 H 3.914558 3.387879 2.147195 1.082906 2.145150 16 H 5.436056 3.860752 3.386495 2.145524 1.083295 17 H 6.357974 3.385281 3.859079 3.386753 2.146707 18 H 6.082315 2.147675 3.387791 3.861436 3.386571 19 Al 7.248605 6.022455 6.560426 6.154219 5.099106 20 Cl 6.117455 5.301509 5.965797 5.957160 5.289105 21 Cl 8.687148 8.072961 8.504426 7.974009 6.912498 22 Cl 3.878971 5.695098 4.926042 3.988617 3.973610 23 Cl 5.327455 7.078039 6.960387 6.486612 6.122113 11 12 13 14 15 11 C 0.000000 12 C 1.388171 0.000000 13 H 3.386263 2.146676 0.000000 14 H 3.858972 3.387162 2.471763 0.000000 15 H 3.386365 3.861393 4.281656 2.471553 0.000000 16 H 2.146781 3.387475 4.943524 4.279681 2.470340 17 H 1.082781 2.144058 4.279773 4.941753 4.280919 18 H 2.144678 1.082948 2.474786 4.282835 4.944288 19 Al 4.390153 4.936557 6.663866 7.513180 6.873836 20 Cl 4.532304 4.534796 5.681208 6.752365 6.738311 21 Cl 6.379006 7.023612 8.721485 9.422529 8.556989 22 Cl 4.899165 5.682713 6.560782 5.338568 3.693263 23 Cl 6.262074 6.742442 7.687456 7.493421 6.694704 16 17 18 19 20 16 H 0.000000 17 H 2.473419 0.000000 18 H 4.280753 2.467802 0.000000 19 Al 5.115161 3.767570 4.817706 0.000000 20 Cl 5.664801 4.343054 4.341319 2.120637 0.000000 21 Cl 6.720402 5.705391 6.917117 2.103404 3.578008 22 Cl 3.669937 5.300848 6.541583 5.666331 5.696753 23 Cl 6.059582 6.310174 7.130112 4.286839 3.904095 21 22 23 21 Cl 0.000000 22 Cl 6.610274 0.000000 23 Cl 4.455388 3.686254 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.118843 -1.850661 -0.690528 2 17 0 2.746663 2.685053 -0.424537 3 17 0 1.061961 -0.194884 -1.439094 4 17 0 -1.584281 -0.610743 1.483511 5 6 0 -3.175086 -1.005099 1.386559 6 7 0 -4.185069 -1.568816 1.251849 7 6 0 -2.996764 2.741535 0.834035 8 6 0 -3.805548 1.958875 0.020579 9 6 0 -3.316416 1.472910 -1.185381 10 6 0 -2.021672 1.778822 -1.581881 11 6 0 -1.215116 2.567389 -0.771386 12 6 0 -1.700095 3.044664 0.438582 13 1 0 -3.375152 3.109317 1.779561 14 1 0 -4.813973 1.716109 0.330983 15 1 0 -3.942443 0.852431 -1.814493 16 1 0 -1.640635 1.401862 -2.523284 17 1 0 -0.205272 2.806988 -1.079969 18 1 0 -1.065307 3.649431 1.074254 19 13 0 2.626143 0.678636 0.203696 20 17 0 1.577809 0.336442 2.015050 21 17 0 4.330192 -0.514742 -0.106746 22 17 0 -1.843088 -2.185920 -1.778121 23 17 0 0.835893 -3.201835 0.541242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605490 0.1709066 0.1336678 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2504.1950575739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2504.1733309320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26371 LenP2D= 58173. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.28D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001347 0.000548 -0.000202 Ang= -0.17 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 19860987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2566 1871. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1053 640. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.87740712 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80835-101.75000-101.71064-101.70965-101.69092 Alpha occ. eigenvalues -- -101.68552-101.68405 -56.28766 -56.25166 -14.48543 Alpha occ. eigenvalues -- -10.41004 -10.29352 -10.29326 -10.29308 -10.29263 Alpha occ. eigenvalues -- -10.29251 -10.29214 -9.69158 -9.63752 -9.59781 Alpha occ. eigenvalues -- -9.59681 -9.57834 -9.57297 -9.57153 -7.43913 Alpha occ. eigenvalues -- -7.42942 -7.42837 -7.38026 -7.37773 -7.37612 Alpha occ. eigenvalues -- -7.34103 -7.34001 -7.33715 -7.33682 -7.33620 Alpha occ. eigenvalues -- -7.33581 -7.32117 -7.31799 -7.31748 -7.31591 Alpha occ. eigenvalues -- -7.31447 -7.31241 -7.31219 -7.31094 -7.31077 Alpha occ. eigenvalues -- -4.35489 -4.31852 -2.89720 -2.89325 -2.89174 Alpha occ. eigenvalues -- -2.85998 -2.85687 -2.85665 -1.08504 -1.02285 Alpha occ. eigenvalues -- -0.98167 -0.96572 -0.94253 -0.93371 -0.92574 Alpha occ. eigenvalues -- -0.91164 -0.90817 -0.85286 -0.85273 -0.70268 Alpha occ. eigenvalues -- -0.70254 -0.69188 -0.62193 -0.58930 -0.56383 Alpha occ. eigenvalues -- -0.55242 -0.55001 -0.54617 -0.54109 -0.51406 Alpha occ. eigenvalues -- -0.51300 -0.51089 -0.50744 -0.50479 -0.49256 Alpha occ. eigenvalues -- -0.48193 -0.47141 -0.46900 -0.46383 -0.45223 Alpha occ. eigenvalues -- -0.44738 -0.44057 -0.43906 -0.43378 -0.43246 Alpha occ. eigenvalues -- -0.43090 -0.42947 -0.42640 -0.42420 -0.42287 Alpha occ. eigenvalues -- -0.41480 -0.41104 -0.40104 -0.34016 -0.33979 Alpha virt. eigenvalues -- -0.01599 0.02222 0.02943 0.04854 0.05108 Alpha virt. eigenvalues -- 0.06319 0.06566 0.07767 0.09084 0.09948 Alpha virt. eigenvalues -- 0.10305 0.12269 0.12429 0.13781 0.14499 Alpha virt. eigenvalues -- 0.15212 0.15961 0.16943 0.17620 0.17715 Alpha virt. eigenvalues -- 0.18851 0.19272 0.19508 0.20225 0.20359 Alpha virt. eigenvalues -- 0.21241 0.21571 0.22363 0.22721 0.23499 Alpha virt. eigenvalues -- 0.24189 0.24889 0.25664 0.26059 0.27428 Alpha virt. eigenvalues -- 0.27629 0.28239 0.28731 0.28914 0.29379 Alpha virt. eigenvalues -- 0.29460 0.29797 0.30307 0.31006 0.31104 Alpha virt. eigenvalues -- 0.31537 0.31782 0.32709 0.33545 0.34302 Alpha virt. eigenvalues -- 0.34521 0.34606 0.35025 0.36724 0.37967 Alpha virt. eigenvalues -- 0.38704 0.39167 0.39299 0.40043 0.40290 Alpha virt. eigenvalues -- 0.40452 0.40876 0.41642 0.41911 0.42034 Alpha virt. eigenvalues -- 0.42422 0.43066 0.43245 0.43539 0.44443 Alpha virt. eigenvalues -- 0.44774 0.45406 0.45926 0.46104 0.46536 Alpha virt. eigenvalues -- 0.47235 0.48334 0.48657 0.49044 0.49511 Alpha virt. eigenvalues -- 0.49766 0.49954 0.50270 0.50377 0.51177 Alpha virt. eigenvalues -- 0.51787 0.52505 0.52829 0.53163 0.53941 Alpha virt. eigenvalues -- 0.54277 0.54479 0.55157 0.55534 0.56026 Alpha virt. eigenvalues -- 0.57011 0.57392 0.57490 0.58051 0.58336 Alpha virt. eigenvalues -- 0.59085 0.59387 0.59705 0.60024 0.60648 Alpha virt. eigenvalues -- 0.61726 0.61972 0.62604 0.63320 0.63810 Alpha virt. eigenvalues -- 0.64693 0.65823 0.66146 0.66221 0.67259 Alpha virt. eigenvalues -- 0.68284 0.68678 0.69067 0.69158 0.70105 Alpha virt. eigenvalues -- 0.71553 0.72038 0.72317 0.73213 0.73641 Alpha virt. eigenvalues -- 0.74573 0.74974 0.75813 0.76037 0.76713 Alpha virt. eigenvalues -- 0.77550 0.77895 0.78357 0.79815 0.80724 Alpha virt. eigenvalues -- 0.81514 0.82710 0.83212 0.83384 0.84127 Alpha virt. eigenvalues -- 0.84340 0.85146 0.86283 0.86851 0.87573 Alpha virt. eigenvalues -- 0.87739 0.88169 0.89018 0.89183 0.89815 Alpha virt. eigenvalues -- 0.90383 0.90803 0.92344 0.92895 0.93797 Alpha virt. eigenvalues -- 0.94713 0.96644 0.98403 0.99530 1.00338 Alpha virt. eigenvalues -- 1.02591 1.03928 1.05397 1.05604 1.06255 Alpha virt. eigenvalues -- 1.07035 1.07786 1.08754 1.09297 1.09846 Alpha virt. eigenvalues -- 1.09857 1.11194 1.11674 1.12678 1.12926 Alpha virt. eigenvalues -- 1.13337 1.14725 1.14900 1.15900 1.16316 Alpha virt. eigenvalues -- 1.16801 1.17252 1.17840 1.18236 1.18541 Alpha virt. eigenvalues -- 1.18730 1.19219 1.20111 1.20516 1.20646 Alpha virt. eigenvalues -- 1.22668 1.23325 1.25932 1.26568 1.27025 Alpha virt. eigenvalues -- 1.27550 1.28656 1.28896 1.29175 1.30696 Alpha virt. eigenvalues -- 1.31301 1.33829 1.34864 1.35010 1.35722 Alpha virt. eigenvalues -- 1.37762 1.38292 1.40675 1.42692 1.43065 Alpha virt. eigenvalues -- 1.44203 1.44657 1.45770 1.48313 1.51164 Alpha virt. eigenvalues -- 1.54096 1.55648 1.57300 1.58197 1.59161 Alpha virt. eigenvalues -- 1.62882 1.64612 1.65803 1.65956 1.66347 Alpha virt. eigenvalues -- 1.67345 1.68162 1.69076 1.70482 1.73282 Alpha virt. eigenvalues -- 1.75921 1.77169 1.79828 1.80359 1.82387 Alpha virt. eigenvalues -- 1.82729 1.83080 1.83515 1.83568 1.84731 Alpha virt. eigenvalues -- 1.85081 1.85335 1.86363 1.86530 1.86956 Alpha virt. eigenvalues -- 1.87447 1.87975 1.88247 1.89252 1.89577 Alpha virt. eigenvalues -- 1.90010 1.90967 1.91658 1.92254 1.92816 Alpha virt. eigenvalues -- 1.93755 1.94191 1.94678 1.95605 1.95692 Alpha virt. eigenvalues -- 1.96395 1.96554 1.96891 1.98044 1.99146 Alpha virt. eigenvalues -- 2.00093 2.00502 2.00903 2.01711 2.01871 Alpha virt. eigenvalues -- 2.02430 2.02981 2.03945 2.04751 2.05663 Alpha virt. eigenvalues -- 2.06144 2.06803 2.07781 2.08209 2.08888 Alpha virt. eigenvalues -- 2.09116 2.09230 2.10101 2.11458 2.12078 Alpha virt. eigenvalues -- 2.12346 2.12506 2.13397 2.13767 2.14535 Alpha virt. eigenvalues -- 2.14638 2.14891 2.15279 2.15458 2.15899 Alpha virt. eigenvalues -- 2.16344 2.16767 2.17123 2.17380 2.17453 Alpha virt. eigenvalues -- 2.17901 2.18065 2.19170 2.20001 2.20566 Alpha virt. eigenvalues -- 2.20959 2.22993 2.23156 2.25068 2.25970 Alpha virt. eigenvalues -- 2.27050 2.28514 2.29027 2.29532 2.30116 Alpha virt. eigenvalues -- 2.30728 2.31508 2.31941 2.32592 2.32964 Alpha virt. eigenvalues -- 2.33476 2.34140 2.34647 2.35893 2.36582 Alpha virt. eigenvalues -- 2.36830 2.37104 2.37668 2.37841 2.38023 Alpha virt. eigenvalues -- 2.38673 2.39504 2.39655 2.40615 2.41826 Alpha virt. eigenvalues -- 2.42902 2.43002 2.43982 2.44977 2.45237 Alpha virt. eigenvalues -- 2.45800 2.46052 2.46423 2.46976 2.48439 Alpha virt. eigenvalues -- 2.49298 2.49869 2.50593 2.50836 2.52848 Alpha virt. eigenvalues -- 2.53915 2.54967 2.57550 2.58495 2.59036 Alpha virt. eigenvalues -- 2.59588 2.60424 2.61452 2.62074 2.66768 Alpha virt. eigenvalues -- 2.67074 2.68892 2.69374 2.70339 2.70677 Alpha virt. eigenvalues -- 2.71418 2.72770 2.73880 2.74727 2.78296 Alpha virt. eigenvalues -- 2.78429 2.78859 2.82159 2.84732 2.85056 Alpha virt. eigenvalues -- 2.85818 2.87279 2.90148 2.90626 2.90731 Alpha virt. eigenvalues -- 2.91350 2.91535 2.92733 2.94007 2.98816 Alpha virt. eigenvalues -- 3.00163 3.01100 3.02100 3.03220 3.04095 Alpha virt. eigenvalues -- 3.06349 3.07356 3.08530 3.10062 3.12343 Alpha virt. eigenvalues -- 3.13427 3.14063 3.14335 3.14536 3.14882 Alpha virt. eigenvalues -- 3.15428 3.15594 3.16981 3.21518 3.21675 Alpha virt. eigenvalues -- 3.22946 3.24396 3.25134 3.27044 3.27845 Alpha virt. eigenvalues -- 3.29664 3.31645 3.32806 3.34296 3.34464 Alpha virt. eigenvalues -- 3.36820 3.37701 3.38740 3.39696 3.40023 Alpha virt. eigenvalues -- 3.40122 3.40883 3.41734 3.42861 3.44055 Alpha virt. eigenvalues -- 3.49519 3.49774 3.49894 3.50224 3.53168 Alpha virt. eigenvalues -- 3.59092 3.59237 3.63016 3.64457 3.65386 Alpha virt. eigenvalues -- 3.65739 3.67023 3.69305 3.69640 3.76993 Alpha virt. eigenvalues -- 3.77540 3.82503 3.84764 3.85061 3.85423 Alpha virt. eigenvalues -- 3.85936 3.86027 3.86375 3.86487 3.89095 Alpha virt. eigenvalues -- 3.91195 3.91784 3.94288 3.95128 3.96193 Alpha virt. eigenvalues -- 3.96813 3.97466 3.98348 3.99764 4.00151 Alpha virt. eigenvalues -- 4.01857 4.01859 4.03646 4.07271 4.07741 Alpha virt. eigenvalues -- 4.15392 4.18711 4.19088 4.23956 4.24722 Alpha virt. eigenvalues -- 4.25213 4.30114 4.32082 4.32346 4.33395 Alpha virt. eigenvalues -- 4.35816 4.36073 4.40241 4.40492 4.40988 Alpha virt. eigenvalues -- 4.41015 4.41937 4.42549 4.54589 4.55231 Alpha virt. eigenvalues -- 4.57207 4.57484 4.63663 4.65646 4.66249 Alpha virt. eigenvalues -- 4.68679 4.74085 4.74393 4.75411 4.76431 Alpha virt. eigenvalues -- 4.81240 4.84566 4.85126 4.85882 4.86442 Alpha virt. eigenvalues -- 4.86623 4.90736 4.96199 5.06766 5.07534 Alpha virt. eigenvalues -- 5.07919 5.09964 5.14737 5.22075 5.22736 Alpha virt. eigenvalues -- 5.30165 5.30720 5.31185 5.44502 5.45165 Alpha virt. eigenvalues -- 5.46056 5.53252 5.55275 5.60528 5.63322 Alpha virt. eigenvalues -- 5.63789 5.65858 5.67813 5.85769 5.87092 Alpha virt. eigenvalues -- 5.87385 5.91757 6.26116 6.26287 6.32042 Alpha virt. eigenvalues -- 6.89244 7.87497 7.94566 8.09019 8.12183 Alpha virt. eigenvalues -- 8.12348 8.13111 8.14314 8.14726 8.14913 Alpha virt. eigenvalues -- 8.15673 8.15988 8.16656 8.17488 8.17971 Alpha virt. eigenvalues -- 8.18585 8.19287 8.20082 8.20896 8.21687 Alpha virt. eigenvalues -- 8.23133 8.24160 8.24761 8.25814 8.27103 Alpha virt. eigenvalues -- 8.27384 8.27898 8.29747 8.30020 8.30186 Alpha virt. eigenvalues -- 8.31031 8.31991 8.33909 8.34336 8.35525 Alpha virt. eigenvalues -- 8.37931 8.42369 8.45271 9.32967 9.48315 Alpha virt. eigenvalues -- 9.50602 9.51961 9.54999 9.55995 10.81527 Alpha virt. eigenvalues -- 10.83171 10.83557 10.84826 10.85947 10.86469 Alpha virt. eigenvalues -- 10.88049 10.88674 10.89179 10.90147 10.91626 Alpha virt. eigenvalues -- 10.92644 10.94706 11.00088 11.12854 11.16405 Alpha virt. eigenvalues -- 11.23265 11.24994 11.26242 11.26736 11.42940 Alpha virt. eigenvalues -- 22.55773 22.72626 23.28170 23.29175 23.39136 Alpha virt. eigenvalues -- 23.39602 24.25368 24.96071 25.01041 25.04893 Alpha virt. eigenvalues -- 25.09149 25.24220 25.48192 26.33117 32.19120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.968246 -0.000575 0.355814 0.091115 -0.003263 -0.001161 2 Cl -0.000575 16.836733 -0.014440 -0.000005 -0.000000 0.000000 3 Cl 0.355814 -0.014440 16.625624 -0.002009 0.000149 0.000003 4 Cl 0.091115 -0.000005 -0.002009 16.478461 0.354771 -0.045625 5 C -0.003263 -0.000000 0.000149 0.354771 4.804120 0.832354 6 N -0.001161 0.000000 0.000003 -0.045625 0.832354 6.280057 7 C 0.000095 0.000064 0.000011 0.008078 -0.002111 -0.000699 8 C -0.000860 0.000005 0.000083 -0.007043 0.005676 -0.002872 9 C 0.000943 -0.000005 -0.000612 0.005600 0.001010 -0.001305 10 C 0.002813 -0.000227 -0.003933 -0.008334 -0.000441 0.000031 11 C 0.000945 -0.009819 -0.003977 0.004811 -0.000508 0.000012 12 C -0.000300 0.001084 0.000918 -0.010500 -0.000084 0.000089 13 H 0.000011 -0.000002 -0.000000 0.000415 0.000036 -0.000002 14 H 0.000009 -0.000000 0.000000 -0.000282 0.000246 0.000844 15 H 0.000148 0.000000 -0.000003 -0.000044 0.000406 0.000303 16 H -0.000154 -0.000005 0.000119 -0.000041 -0.000041 -0.000002 17 H -0.000234 0.009968 -0.000511 0.000033 -0.000013 -0.000000 18 H -0.000017 0.001246 0.000008 -0.000378 0.000009 0.000001 19 Al 0.005432 0.463889 0.192138 -0.000147 0.000113 0.000000 20 Cl 0.014189 -0.015628 -0.017848 0.000475 0.000783 -0.000008 21 Cl 0.001388 -0.015623 -0.014925 0.000005 0.000000 -0.000000 22 Cl 0.498560 -0.000001 -0.012749 -0.009749 0.003776 -0.001060 23 Cl 0.504675 -0.000005 -0.012661 -0.007485 0.000734 0.000033 7 8 9 10 11 12 1 Al 0.000095 -0.000860 0.000943 0.002813 0.000945 -0.000300 2 Cl 0.000064 0.000005 -0.000005 -0.000227 -0.009819 0.001084 3 Cl 0.000011 0.000083 -0.000612 -0.003933 -0.003977 0.000918 4 Cl 0.008078 -0.007043 0.005600 -0.008334 0.004811 -0.010500 5 C -0.002111 0.005676 0.001010 -0.000441 -0.000508 -0.000084 6 N -0.000699 -0.002872 -0.001305 0.000031 0.000012 0.000089 7 C 4.974206 0.408330 -0.042597 -0.043996 -0.024802 0.439297 8 C 0.408330 5.119164 0.386140 -0.001818 -0.065371 -0.011970 9 C -0.042597 0.386140 5.028152 0.389142 -0.018001 -0.038075 10 C -0.043996 -0.001818 0.389142 5.129512 0.372496 -0.011733 11 C -0.024802 -0.065371 -0.018001 0.372496 5.073896 0.418789 12 C 0.439297 -0.011970 -0.038075 -0.011733 0.418789 4.988877 13 H 0.450703 -0.042284 0.008490 -0.003581 0.009540 -0.042434 14 H -0.040756 0.456474 -0.046333 0.009078 -0.003625 0.008749 15 H 0.008530 -0.042011 0.455111 -0.046804 0.009696 -0.003470 16 H -0.002191 0.006965 -0.034460 0.447047 -0.040933 0.006235 17 H 0.003499 -0.001376 0.003655 -0.031537 0.423998 -0.027998 18 H -0.036118 0.008026 -0.002930 0.008912 -0.042167 0.444940 19 Al -0.000158 0.000082 -0.000278 0.000227 0.000021 0.001220 20 Cl -0.000481 0.000069 -0.000073 -0.000127 -0.000569 0.001348 21 Cl -0.000000 0.000000 -0.000000 0.000012 -0.000039 -0.000002 22 Cl 0.000369 -0.001924 -0.000773 -0.003299 0.000408 -0.000156 23 Cl 0.000004 0.000002 0.000001 -0.000034 -0.000003 -0.000001 13 14 15 16 17 18 1 Al 0.000011 0.000009 0.000148 -0.000154 -0.000234 -0.000017 2 Cl -0.000002 -0.000000 0.000000 -0.000005 0.009968 0.001246 3 Cl -0.000000 0.000000 -0.000003 0.000119 -0.000511 0.000008 4 Cl 0.000415 -0.000282 -0.000044 -0.000041 0.000033 -0.000378 5 C 0.000036 0.000246 0.000406 -0.000041 -0.000013 0.000009 6 N -0.000002 0.000844 0.000303 -0.000002 -0.000000 0.000001 7 C 0.450703 -0.040756 0.008530 -0.002191 0.003499 -0.036118 8 C -0.042284 0.456474 -0.042011 0.006965 -0.001376 0.008026 9 C 0.008490 -0.046333 0.455111 -0.034460 0.003655 -0.002930 10 C -0.003581 0.009078 -0.046804 0.447047 -0.031537 0.008912 11 C 0.009540 -0.003625 0.009696 -0.040933 0.423998 -0.042167 12 C -0.042434 0.008749 -0.003470 0.006235 -0.027998 0.444940 13 H 0.486214 -0.004472 -0.000092 0.000027 -0.000106 -0.004556 14 H -0.004472 0.475963 -0.004336 -0.000087 0.000034 -0.000101 15 H -0.000092 -0.004336 0.482674 -0.003960 -0.000126 0.000022 16 H 0.000027 -0.000087 -0.003960 0.469234 -0.002605 -0.000088 17 H -0.000106 0.000034 -0.000126 -0.002605 0.472233 -0.004127 18 H -0.004556 -0.000101 0.000022 -0.000088 -0.004127 0.488811 19 Al -0.000005 0.000001 -0.000003 0.000100 0.000029 0.000326 20 Cl -0.000009 0.000001 0.000000 0.000000 -0.000444 0.000311 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000013 0.000000 22 Cl 0.000002 -0.000032 0.002071 0.000976 -0.000027 -0.000000 23 Cl 0.000000 -0.000000 0.000001 0.000001 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005432 0.014189 0.001388 0.498560 0.504675 2 Cl 0.463889 -0.015628 -0.015623 -0.000001 -0.000005 3 Cl 0.192138 -0.017848 -0.014925 -0.012749 -0.012661 4 Cl -0.000147 0.000475 0.000005 -0.009749 -0.007485 5 C 0.000113 0.000783 0.000000 0.003776 0.000734 6 N 0.000000 -0.000008 -0.000000 -0.001060 0.000033 7 C -0.000158 -0.000481 -0.000000 0.000369 0.000004 8 C 0.000082 0.000069 0.000000 -0.001924 0.000002 9 C -0.000278 -0.000073 -0.000000 -0.000773 0.000001 10 C 0.000227 -0.000127 0.000012 -0.003299 -0.000034 11 C 0.000021 -0.000569 -0.000039 0.000408 -0.000003 12 C 0.001220 0.001348 -0.000002 -0.000156 -0.000001 13 H -0.000005 -0.000009 -0.000000 0.000002 0.000000 14 H 0.000001 0.000001 0.000000 -0.000032 -0.000000 15 H -0.000003 0.000000 -0.000000 0.002071 0.000001 16 H 0.000100 0.000000 0.000000 0.000976 0.000001 17 H 0.000029 -0.000444 0.000013 -0.000027 0.000000 18 H 0.000326 0.000311 0.000000 -0.000000 -0.000000 19 Al 10.896637 0.433581 0.469513 -0.000004 0.001956 20 Cl 0.433581 16.881910 -0.015579 -0.000023 -0.004704 21 Cl 0.469513 -0.015579 16.835773 -0.000002 -0.000312 22 Cl -0.000004 -0.000023 -0.000002 16.690180 -0.010823 23 Cl 0.001956 -0.004704 -0.000312 -0.010823 16.675739 Mulliken charges: 1 1 Al 0.562181 2 Cl -0.256654 3 Cl -0.091197 4 Cl 0.147878 5 C 0.002278 6 N -0.060991 7 C -0.099277 8 C -0.213487 9 C -0.092802 10 C -0.203405 11 C -0.104798 12 C -0.164823 13 H 0.142105 14 H 0.148625 15 H 0.141887 16 H 0.153863 17 H 0.155645 18 H 0.137870 19 Al 0.535333 20 Cl -0.277173 21 Cl -0.260222 22 Cl -0.155718 23 Cl -0.147117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.562181 2 Cl -0.256654 3 Cl -0.091197 4 Cl 0.147878 5 C 0.002278 6 N -0.060991 7 C 0.042829 8 C -0.064862 9 C 0.049085 10 C -0.049542 11 C 0.050847 12 C -0.026953 19 Al 0.535333 20 Cl -0.277173 21 Cl -0.260222 22 Cl -0.155718 23 Cl -0.147117 Electronic spatial extent (au): = 8172.3107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5087 Y= -1.0355 Z= -1.1379 Tot= 2.9429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.2831 YY= -167.0101 ZZ= -153.5048 XY= -8.2947 XZ= -3.1103 YZ= 7.1094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0171 YY= 2.2559 ZZ= 15.7612 XY= -8.2947 XZ= -3.1103 YZ= 7.1094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2283 YYY= -38.5505 ZZZ= -4.3483 XYY= 20.2309 XXY= 24.0404 XXZ= -4.8571 XZZ= -1.1241 YZZ= -7.4380 YYZ= 10.3781 XYZ= -12.1031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6533.3089 YYYY= -3578.7584 ZZZZ= -1424.9854 XXXY= -150.4261 XXXZ= 102.3214 YYYX= 21.4369 YYYZ= 82.3468 ZZZX= -23.8366 ZZZY= 16.7505 XXYY= -1724.7121 XXZZ= -1230.1582 YYZZ= -807.9521 XXYZ= 97.8467 YYXZ= -31.2532 ZZXY= -7.7704 N-N= 2.504173330932D+03 E-N=-1.458066914604D+04 KE= 4.024692210425D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26371 LenP2D= 58173. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000573261 0.001101001 -0.002386317 2 17 0.000073812 0.001166362 0.000188500 3 17 0.000563116 0.000405057 0.001561264 4 17 0.005598438 -0.009304933 0.004939077 5 6 0.018136898 0.032612802 -0.009936155 6 7 -0.025490344 -0.025223858 0.005620499 7 6 -0.000094707 -0.000047915 0.000439041 8 6 0.000264945 0.000520922 0.000273552 9 6 0.000085211 0.000448307 -0.000205783 10 6 -0.000082425 0.000034351 -0.000353800 11 6 -0.000239317 0.000200625 0.000137001 12 6 -0.000186168 0.000007569 0.000222109 13 1 -0.000132843 0.000005531 -0.000551059 14 1 -0.000375515 -0.000372663 -0.000151048 15 1 -0.000257201 -0.000467869 0.000392593 16 1 0.000328170 -0.000324720 0.000620054 17 1 0.000518499 0.000025006 0.000135123 18 1 0.000499397 0.000178711 -0.000362752 19 13 0.001257327 0.000436090 0.000554389 20 17 -0.000471144 -0.000085051 -0.001551409 21 17 0.000602490 -0.000230816 0.000237596 22 17 -0.001353275 -0.000066521 0.000539155 23 17 0.000181376 -0.001017988 -0.000361628 ------------------------------------------------------------------- Cartesian Forces: Max 0.032612802 RMS 0.006566067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 2 DE= 3.91D-03 DEPred=-4.47D-03 R=-8.75D-01 Trust test=-8.75D-01 RLast= 4.96D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- -0.00013 -0.00002 -0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalues --- 0.00025 0.00225 0.00445 0.00824 0.01584 Eigenvalues --- 0.01587 0.02372 0.02767 0.03249 0.03296 Eigenvalues --- 0.04579 0.05322 0.06473 0.06773 0.06774 Eigenvalues --- 0.06892 0.07042 0.07076 0.07105 0.07618 Eigenvalues --- 0.08191 0.09505 0.09512 0.09580 0.12678 Eigenvalues --- 0.12746 0.16218 0.18242 0.20402 0.22963 Eigenvalues --- 0.26763 0.29747 0.29762 0.30963 0.33757 Eigenvalues --- 0.42342 0.43238 0.43541 0.58555 0.58912 Eigenvalues --- 0.64386 0.66101 0.67268 0.67322 0.76267 Eigenvalues --- 0.99252 1.07742 1.21584 1.21669 1.46730 Eigenvalues --- 1.57560 1.57607 2.89231 RFO step: Lambda=-1.38387182D-03 EMin=-1.27656247D-04 Quartic linear search produced a step of -0.73637. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.240 B after Tr= -0.005506 0.005434 -0.006267 Rot= 1.000000 -0.000210 -0.000590 0.000092 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91829 0.00057 0.03104 -0.02004 0.00514 -1.91314 Y1 5.17750 0.00110 -0.01375 0.02668 0.01918 5.19668 Z1 -1.09687 -0.00239 0.00790 -0.02071 -0.01465 -1.11152 X2 -7.53312 0.00007 0.08044 -0.04652 0.02677 -7.50635 Y2 -3.27646 0.00117 -0.02624 0.02619 0.00714 -3.26933 Z2 -0.88281 0.00019 0.02929 -0.04006 -0.00957 -0.89238 X3 -4.18206 0.00056 0.00022 0.00929 0.00128 -4.18078 Y3 2.12484 0.00041 0.01419 0.00004 0.02155 2.14639 Z3 -2.62239 0.00156 -0.01893 -0.00104 -0.02041 -2.64281 X4 0.69353 0.00560 -0.01296 -0.03851 -0.05293 0.64059 Y4 2.70140 -0.00930 -0.14430 -0.01324 -0.15350 2.54790 Z4 3.03651 0.00494 0.03046 -0.03042 -0.00591 3.03060 X5 3.71918 0.01814 -0.10707 -0.04922 -0.15783 3.56135 Y5 3.38148 0.03261 0.13586 0.00542 0.14487 3.52635 Z5 2.94158 -0.00994 -0.07051 -0.05294 -0.13244 2.80914 X6 5.65676 -0.02549 0.01105 -0.04476 -0.03524 5.62153 Y6 4.40754 -0.02522 -0.19392 -0.02222 -0.21288 4.19466 Z6 2.75374 0.00562 0.02072 -0.05642 -0.04684 2.70689 X7 3.25172 -0.00009 -0.01100 0.01863 0.00356 3.25528 Y7 -3.67002 -0.00005 0.03126 -0.03217 0.00317 -3.66685 Z7 1.76274 0.00044 0.00417 0.02219 0.01471 1.77745 X8 4.85093 0.00026 -0.01213 0.02080 0.00313 4.85406 Y8 -2.19952 0.00052 0.02930 -0.02113 0.01258 -2.18694 Z8 0.29080 0.00027 -0.00235 0.03604 0.02077 0.31157 X9 4.00514 0.00009 -0.01491 0.02544 0.00248 4.00762 Y9 -1.22110 0.00045 0.02199 -0.00649 0.02102 -1.20008 Z9 -1.99363 -0.00021 -0.00664 0.04087 0.02272 -1.97091 X10 1.56594 -0.00008 -0.01649 0.02757 0.00197 1.56792 Y10 -1.73058 0.00003 0.01656 -0.00187 0.02101 -1.70958 Z10 -2.81382 -0.00035 -0.00432 0.03234 0.01918 -2.79464 X11 -0.02917 -0.00024 -0.01524 0.02465 0.00175 -0.02741 Y11 -3.21224 0.00020 0.01813 -0.01088 0.01324 -3.19900 Z11 -1.34757 0.00014 0.00198 0.01963 0.01403 -1.33355 X12 0.80895 -0.00019 -0.01246 0.02057 0.00297 0.81193 Y12 -4.17420 0.00001 0.02572 -0.02695 0.00365 -4.17055 Z12 0.94452 0.00022 0.00622 0.01413 0.01136 0.95589 X13 3.90576 -0.00013 -0.00808 0.01553 0.00535 3.91110 Y13 -4.41192 0.00001 0.03573 -0.04587 -0.00694 -4.41886 Z13 3.55404 -0.00055 0.00815 0.01664 0.01205 3.56609 X14 6.75084 -0.00038 -0.00992 0.01922 0.00461 6.75545 Y14 -1.79424 -0.00037 0.03416 -0.02696 0.01098 -1.78326 Z14 0.93276 -0.00015 -0.00328 0.04162 0.02334 0.95611 X15 5.24357 -0.00026 -0.01498 0.02778 0.00363 5.24721 Y15 -0.05518 -0.00047 0.02152 -0.00102 0.02626 -0.02892 Z15 -3.13146 0.00039 -0.01197 0.05064 0.02619 -3.10527 X16 0.90709 0.00033 -0.01858 0.03200 0.00235 0.90944 Y16 -0.97136 -0.00032 0.01055 0.00796 0.02570 -0.94566 Z16 -4.59715 0.00062 -0.00913 0.03595 0.01907 -4.57807 X17 -1.93171 0.00052 -0.01802 0.02715 0.00064 -1.93107 Y17 -3.61153 0.00003 0.01421 -0.00773 0.01309 -3.59844 Z17 -1.98606 0.00014 0.00460 0.01260 0.01168 -1.97437 X18 -0.44568 0.00050 -0.01216 0.01994 0.00378 -0.44190 Y18 -5.31028 0.00018 0.02559 -0.03613 -0.00591 -5.31619 Z18 2.09487 -0.00036 0.01137 0.00269 0.00608 2.10094 X19 -7.25140 0.00126 0.02709 0.01490 0.03702 -7.21438 Y19 0.48782 0.00044 -0.01121 0.00822 0.00361 0.49143 Z19 0.37741 0.00055 -0.00004 0.00222 0.00462 0.38203 X20 -5.34369 -0.00047 0.05001 0.04418 0.09339 -5.25029 Y20 1.03000 -0.00009 0.05530 -0.06073 -0.00064 1.02936 Z20 3.85967 -0.00155 -0.02247 -0.00390 -0.02602 3.83365 X21 -10.40489 0.00060 -0.00810 0.04079 0.02748 -10.37742 Y21 2.82511 -0.00023 -0.05900 0.05780 0.00623 2.83134 Z21 -0.24874 0.00024 -0.00417 0.05212 0.05510 -0.19364 X22 1.40426 -0.00135 0.05354 -0.03090 0.01459 1.41885 Y22 5.77272 -0.00007 -0.04747 0.05642 0.01541 5.78812 Z22 -3.05868 0.00054 0.02973 -0.02598 -0.00178 -3.06046 X23 -3.72368 0.00018 0.03871 -0.03198 0.00410 -3.71958 Y23 7.73025 -0.00102 0.00582 -0.00024 0.01119 7.74143 Z23 1.23056 -0.00036 -0.00077 -0.00389 -0.00330 1.22726 Item Value Threshold Converged? Maximum Force 0.032613 0.000450 NO RMS Force 0.006566 0.000300 NO Maximum Displacement 0.212880 0.001800 NO RMS Displacement 0.048611 0.001200 NO Predicted change in Energy=-2.033776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.012393 2.749964 -0.588190 2 17 0 -3.972188 -1.730053 -0.472225 3 17 0 -2.212372 1.135819 -1.398512 4 17 0 0.338988 1.348292 1.603723 5 6 0 1.884585 1.866063 1.486530 6 7 0 2.974784 2.219719 1.432427 7 6 0 1.722620 -1.940414 0.940586 8 6 0 2.568659 -1.157280 0.164875 9 6 0 2.120743 -0.635053 -1.042960 10 6 0 0.829705 -0.904670 -1.478862 11 6 0 -0.014506 -1.692838 -0.705682 12 6 0 0.429653 -2.206961 0.505835 13 1 0 2.069667 -2.338360 1.887093 14 1 0 3.574828 -0.943661 0.505950 15 1 0 2.776703 -0.015303 -1.643239 16 1 0 0.481253 -0.500424 -2.422612 17 1 0 -1.021876 -1.904214 -1.044793 18 1 0 -0.233844 -2.813205 1.111771 19 13 0 -3.817687 0.260055 0.202160 20 17 0 -2.778336 0.544712 2.028679 21 17 0 -5.491494 1.498281 -0.102470 22 17 0 0.750823 3.062942 -1.619526 23 17 0 -1.968315 4.096591 0.649440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.370697 0.000000 3 Cl 2.168418 3.488292 0.000000 4 Cl 2.931791 5.689641 3.945631 0.000000 5 C 3.671270 7.146367 5.063772 1.634225 0.000000 6 N 4.501292 8.215158 6.007965 2.781393 1.147403 7 C 5.640664 5.871212 5.515320 3.629019 3.848838 8 C 5.353279 6.596715 5.528178 3.649604 3.369767 9 C 4.634835 6.216798 4.694497 3.756759 3.565062 10 C 4.188433 4.975214 3.663917 3.849542 4.193242 11 C 4.555005 3.964737 3.648552 3.834942 4.591091 12 C 5.277071 4.534341 4.667013 3.722016 4.434874 13 H 6.443380 6.514632 6.418799 4.082518 4.227514 14 H 5.990209 7.650666 6.437616 4.114464 3.422427 15 H 4.808022 7.061102 5.125997 4.283060 3.759104 16 H 4.020088 5.014892 3.313864 4.432761 4.780271 17 H 4.676532 3.010400 3.283931 4.409692 5.391669 18 H 5.868973 4.202081 5.080442 4.229446 5.150119 19 Al 3.833272 2.106940 2.430257 4.519578 6.061747 20 Cl 3.850934 3.585298 3.523545 3.247158 4.876753 21 Cl 4.676000 3.587081 3.544537 6.076851 7.554252 22 Cl 2.066528 6.826121 3.541634 3.674094 3.516464 23 Cl 2.063715 6.262860 3.608302 3.713146 4.529991 6 7 8 9 10 6 N 0.000000 7 C 4.372245 0.000000 8 C 3.629842 1.389535 0.000000 9 C 3.873842 2.407680 1.390041 0.000000 10 C 4.778993 2.779171 2.406168 1.389059 0.000000 11 C 5.368004 2.406054 2.778027 2.406648 1.389859 12 C 5.189582 1.389900 2.406955 2.780188 2.407286 13 H 4.669266 1.083825 2.147086 3.389553 3.862981 14 H 3.350431 2.147813 1.083670 2.146794 3.387728 15 H 3.807135 3.390176 2.148644 1.083839 2.146810 16 H 5.336497 3.863375 3.388777 2.146973 1.084204 17 H 6.254337 3.387521 3.861755 3.389223 2.148455 18 H 5.977327 2.149144 3.390092 3.864103 3.388956 19 Al 7.175758 6.006858 6.541838 6.133229 5.077467 20 Cl 6.021590 5.255321 5.912774 5.901507 5.236555 21 Cl 8.634480 8.059530 8.490556 7.961268 6.901173 22 Cl 3.869295 5.703694 4.929390 3.985508 3.970888 23 Cl 5.345086 7.081892 6.958599 6.478663 6.113198 11 12 13 14 15 11 C 0.000000 12 C 1.389018 0.000000 13 H 3.388650 2.148205 0.000000 14 H 3.861688 3.389403 2.473510 0.000000 15 H 3.388802 3.864003 4.284826 2.473432 0.000000 16 H 2.148367 3.389798 4.947183 4.282889 2.472216 17 H 1.083730 2.145469 4.282764 4.945417 4.284311 18 H 2.146267 1.083937 2.476441 4.285813 4.947901 19 Al 4.370602 4.921207 6.652195 7.496032 6.853269 20 Cl 4.485768 4.492432 5.642276 6.700496 6.682443 21 Cl 6.367457 7.011336 8.709152 9.409115 8.545641 22 Cl 4.902885 5.691412 6.573415 5.342800 3.685152 23 Cl 6.258691 6.745786 7.697121 7.493408 6.684253 16 17 18 19 20 16 H 0.000000 17 H 2.475563 0.000000 18 H 4.283945 2.469418 0.000000 19 Al 5.093982 3.749069 4.807936 0.000000 20 Cl 5.615267 4.304488 4.311701 2.120720 0.000000 21 Cl 6.712048 5.695826 6.906966 2.104194 3.579430 22 Cl 3.662675 5.305225 6.554285 5.660918 5.666202 23 Cl 6.047350 6.306808 7.139147 4.282434 3.895418 21 22 23 21 Cl 0.000000 22 Cl 6.611818 0.000000 23 Cl 4.441775 3.689220 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.098181 -1.873143 -0.675597 2 17 0 2.705023 2.703114 -0.465124 3 17 0 1.064057 -0.213744 -1.448664 4 17 0 -1.544224 -0.533473 1.494574 5 6 0 -3.068452 -1.102177 1.339677 6 7 0 -4.144599 -1.491971 1.259044 7 6 0 -3.023407 2.711393 0.821792 8 6 0 -3.825149 1.905752 0.022442 9 6 0 -3.333294 1.407543 -1.178425 10 6 0 -2.042824 1.723609 -1.583729 11 6 0 -1.243023 2.534239 -0.786918 12 6 0 -1.730930 3.024448 0.417662 13 1 0 -3.404506 3.090658 1.762855 14 1 0 -4.830787 1.655924 0.339648 15 1 0 -3.954509 0.770341 -1.797112 16 1 0 -1.660168 1.338077 -2.522045 17 1 0 -0.236152 2.781850 -1.102148 18 1 0 -1.101852 3.648365 1.042086 19 13 0 2.603131 0.704170 0.192931 20 17 0 1.533991 0.371633 1.993989 21 17 0 4.324194 -0.474751 -0.082237 22 17 0 -1.826626 -2.237987 -1.747932 23 17 0 0.875249 -3.195592 0.574396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2617242 0.1726785 0.1347355 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2511.6506441343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2511.6286410917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26405 LenP2D= 58334. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.35D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 0.005228 -0.000068 -0.005196 Ang= 0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006565 -0.000612 -0.005007 Ang= 0.95 deg. 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. Inv3: Mode=1 IEnd= 19431075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2525 1242. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2533 1285. Error on total polarization charges = 0.01916 SCF Done: E(RwB97XD) = -4031.88196353 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80874-101.74987-101.71077-101.71047-101.69176 Alpha occ. eigenvalues -- -101.68575-101.68426 -56.28813 -56.25218 -14.47832 Alpha occ. eigenvalues -- -10.40373 -10.29366 -10.29338 -10.29322 -10.29278 Alpha occ. eigenvalues -- -10.29258 -10.29229 -9.69187 -9.63738 -9.59789 Alpha occ. eigenvalues -- -9.59760 -9.57924 -9.57318 -9.57172 -7.43935 Alpha occ. eigenvalues -- -7.42980 -7.42865 -7.38013 -7.37761 -7.37599 Alpha occ. eigenvalues -- -7.34111 -7.34084 -7.33730 -7.33694 -7.33688 Alpha occ. eigenvalues -- -7.33662 -7.32206 -7.31888 -7.31838 -7.31612 Alpha occ. eigenvalues -- -7.31467 -7.31262 -7.31240 -7.31113 -7.31096 Alpha occ. eigenvalues -- -4.35529 -4.31901 -2.89759 -2.89366 -2.89214 Alpha occ. eigenvalues -- -2.86047 -2.85737 -2.85712 -1.08665 -1.02753 Alpha occ. eigenvalues -- -0.98156 -0.96511 -0.94278 -0.93407 -0.92632 Alpha occ. eigenvalues -- -0.91226 -0.90830 -0.85239 -0.85230 -0.70227 Alpha occ. eigenvalues -- -0.70212 -0.69085 -0.62136 -0.58995 -0.56573 Alpha occ. eigenvalues -- -0.55276 -0.55137 -0.54703 -0.54068 -0.51395 Alpha occ. eigenvalues -- -0.51278 -0.51083 -0.50671 -0.50221 -0.49275 Alpha occ. eigenvalues -- -0.48205 -0.47183 -0.46877 -0.46420 -0.45248 Alpha occ. eigenvalues -- -0.44721 -0.44207 -0.44045 -0.43401 -0.43269 Alpha occ. eigenvalues -- -0.43105 -0.42924 -0.42731 -0.42464 -0.42284 Alpha occ. eigenvalues -- -0.41534 -0.41121 -0.40141 -0.33993 -0.33945 Alpha virt. eigenvalues -- -0.00251 0.02757 0.03709 0.04783 0.05180 Alpha virt. eigenvalues -- 0.06416 0.06533 0.06827 0.08602 0.10059 Alpha virt. eigenvalues -- 0.10478 0.12272 0.12483 0.13755 0.14562 Alpha virt. eigenvalues -- 0.15299 0.15888 0.17018 0.17578 0.17851 Alpha virt. eigenvalues -- 0.18701 0.19261 0.19482 0.20252 0.20335 Alpha virt. eigenvalues -- 0.21301 0.21503 0.22432 0.22702 0.23503 Alpha virt. eigenvalues -- 0.24147 0.24796 0.25637 0.25986 0.27423 Alpha virt. eigenvalues -- 0.27799 0.28128 0.28715 0.28898 0.29378 Alpha virt. eigenvalues -- 0.29467 0.29832 0.30288 0.31045 0.31200 Alpha virt. eigenvalues -- 0.31362 0.31767 0.32815 0.33568 0.34202 Alpha virt. eigenvalues -- 0.34450 0.34579 0.34929 0.36742 0.37879 Alpha virt. eigenvalues -- 0.38674 0.39187 0.39479 0.40213 0.40259 Alpha virt. eigenvalues -- 0.40622 0.40929 0.41629 0.41989 0.42076 Alpha virt. eigenvalues -- 0.42485 0.42973 0.43086 0.43866 0.44534 Alpha virt. eigenvalues -- 0.44782 0.45682 0.46024 0.46329 0.46606 Alpha virt. eigenvalues -- 0.47731 0.48496 0.48709 0.49067 0.49471 Alpha virt. eigenvalues -- 0.49865 0.49913 0.50094 0.50583 0.51054 Alpha virt. eigenvalues -- 0.51679 0.52619 0.52729 0.53319 0.53903 Alpha virt. eigenvalues -- 0.54310 0.54486 0.54982 0.55998 0.56217 Alpha virt. eigenvalues -- 0.57084 0.57183 0.57459 0.57896 0.58662 Alpha virt. eigenvalues -- 0.59248 0.59291 0.59693 0.59955 0.60710 Alpha virt. eigenvalues -- 0.61916 0.62087 0.62720 0.63803 0.63898 Alpha virt. eigenvalues -- 0.64944 0.65812 0.66084 0.66330 0.67269 Alpha virt. eigenvalues -- 0.68314 0.68701 0.69213 0.69406 0.70137 Alpha virt. eigenvalues -- 0.71468 0.72118 0.72842 0.73307 0.73732 Alpha virt. eigenvalues -- 0.74865 0.75212 0.75596 0.76121 0.76894 Alpha virt. eigenvalues -- 0.77711 0.77950 0.78083 0.79978 0.80718 Alpha virt. eigenvalues -- 0.81560 0.82553 0.83239 0.83527 0.84255 Alpha virt. eigenvalues -- 0.84395 0.85222 0.86150 0.86617 0.87678 Alpha virt. eigenvalues -- 0.88103 0.88400 0.89166 0.89559 0.90425 Alpha virt. eigenvalues -- 0.90745 0.92074 0.92925 0.93167 0.94022 Alpha virt. eigenvalues -- 0.94442 0.96723 0.98381 0.99389 1.01212 Alpha virt. eigenvalues -- 1.02947 1.03941 1.05306 1.05468 1.06251 Alpha virt. eigenvalues -- 1.07504 1.07962 1.08915 1.09624 1.09993 Alpha virt. eigenvalues -- 1.10383 1.11314 1.11995 1.12745 1.13573 Alpha virt. eigenvalues -- 1.14120 1.14743 1.15812 1.16382 1.16883 Alpha virt. eigenvalues -- 1.16981 1.17472 1.17722 1.18237 1.18330 Alpha virt. eigenvalues -- 1.18652 1.19158 1.19957 1.20576 1.20847 Alpha virt. eigenvalues -- 1.22536 1.23687 1.25419 1.26292 1.26699 Alpha virt. eigenvalues -- 1.26767 1.28227 1.28450 1.29131 1.30684 Alpha virt. eigenvalues -- 1.31438 1.34107 1.34392 1.35209 1.35889 Alpha virt. eigenvalues -- 1.37690 1.38315 1.40774 1.42284 1.43061 Alpha virt. eigenvalues -- 1.43917 1.44628 1.45803 1.48156 1.51601 Alpha virt. eigenvalues -- 1.53645 1.55827 1.56785 1.58181 1.58837 Alpha virt. eigenvalues -- 1.62544 1.64659 1.65871 1.66274 1.67248 Alpha virt. eigenvalues -- 1.68408 1.68814 1.70255 1.70832 1.72878 Alpha virt. eigenvalues -- 1.75896 1.77552 1.79354 1.80845 1.82412 Alpha virt. eigenvalues -- 1.82877 1.83224 1.83423 1.84003 1.84394 Alpha virt. eigenvalues -- 1.85339 1.85643 1.86350 1.86666 1.87026 Alpha virt. eigenvalues -- 1.87601 1.87996 1.88890 1.89172 1.89494 Alpha virt. eigenvalues -- 1.89866 1.90904 1.91725 1.92689 1.93203 Alpha virt. eigenvalues -- 1.93979 1.94498 1.95233 1.95673 1.95915 Alpha virt. eigenvalues -- 1.96454 1.96651 1.97668 1.98259 1.99146 Alpha virt. eigenvalues -- 2.00108 2.00444 2.01107 2.01846 2.02440 Alpha virt. eigenvalues -- 2.02780 2.03458 2.04323 2.05006 2.05713 Alpha virt. eigenvalues -- 2.06420 2.07173 2.07868 2.08237 2.08613 Alpha virt. eigenvalues -- 2.09042 2.09462 2.10289 2.11684 2.12228 Alpha virt. eigenvalues -- 2.12404 2.13416 2.13864 2.14392 2.14740 Alpha virt. eigenvalues -- 2.14961 2.14980 2.15455 2.15860 2.16308 Alpha virt. eigenvalues -- 2.16669 2.16832 2.17127 2.17364 2.17853 Alpha virt. eigenvalues -- 2.17938 2.18231 2.19467 2.19973 2.21189 Alpha virt. eigenvalues -- 2.21964 2.22895 2.23311 2.25270 2.25909 Alpha virt. eigenvalues -- 2.27079 2.27524 2.28374 2.29473 2.30289 Alpha virt. eigenvalues -- 2.30932 2.31782 2.32105 2.32542 2.33031 Alpha virt. eigenvalues -- 2.33579 2.34184 2.35278 2.35595 2.35799 Alpha virt. eigenvalues -- 2.36674 2.36774 2.37177 2.37688 2.38151 Alpha virt. eigenvalues -- 2.38834 2.39146 2.39830 2.39978 2.41185 Alpha virt. eigenvalues -- 2.42547 2.43009 2.43626 2.45003 2.45545 Alpha virt. eigenvalues -- 2.45753 2.45964 2.46613 2.46848 2.48076 Alpha virt. eigenvalues -- 2.49266 2.49747 2.50371 2.50671 2.52848 Alpha virt. eigenvalues -- 2.53741 2.55105 2.57745 2.58442 2.58969 Alpha virt. eigenvalues -- 2.59374 2.60477 2.61181 2.62604 2.66465 Alpha virt. eigenvalues -- 2.67109 2.69196 2.70028 2.70843 2.71670 Alpha virt. eigenvalues -- 2.73833 2.74191 2.78164 2.78324 2.78493 Alpha virt. eigenvalues -- 2.81523 2.82345 2.83090 2.84772 2.85113 Alpha virt. eigenvalues -- 2.86388 2.87179 2.90079 2.90669 2.90881 Alpha virt. eigenvalues -- 2.91460 2.92122 2.92895 2.94084 2.96365 Alpha virt. eigenvalues -- 2.96888 3.00744 3.00957 3.01736 3.04158 Alpha virt. eigenvalues -- 3.04897 3.05679 3.05901 3.09649 3.11834 Alpha virt. eigenvalues -- 3.13295 3.13963 3.14399 3.14705 3.14825 Alpha virt. eigenvalues -- 3.15216 3.15580 3.16567 3.21575 3.21750 Alpha virt. eigenvalues -- 3.23607 3.24802 3.26158 3.27011 3.27748 Alpha virt. eigenvalues -- 3.29755 3.31226 3.31685 3.33297 3.34343 Alpha virt. eigenvalues -- 3.36603 3.37684 3.38915 3.39704 3.39947 Alpha virt. eigenvalues -- 3.40023 3.40967 3.42166 3.42784 3.44068 Alpha virt. eigenvalues -- 3.49392 3.49803 3.49866 3.50167 3.53379 Alpha virt. eigenvalues -- 3.58979 3.59272 3.62886 3.64326 3.65348 Alpha virt. eigenvalues -- 3.68222 3.69462 3.70099 3.70333 3.76905 Alpha virt. eigenvalues -- 3.77609 3.82344 3.84610 3.84926 3.85346 Alpha virt. eigenvalues -- 3.85798 3.85923 3.86179 3.86279 3.88910 Alpha virt. eigenvalues -- 3.90845 3.91564 3.94104 3.95054 3.96581 Alpha virt. eigenvalues -- 3.96910 3.97252 3.98216 3.99628 4.00327 Alpha virt. eigenvalues -- 4.02426 4.02556 4.03683 4.07197 4.07679 Alpha virt. eigenvalues -- 4.15329 4.18572 4.19030 4.23718 4.24601 Alpha virt. eigenvalues -- 4.25181 4.29958 4.32047 4.32228 4.33155 Alpha virt. eigenvalues -- 4.35683 4.35894 4.40192 4.40602 4.40892 Alpha virt. eigenvalues -- 4.41166 4.41669 4.52225 4.54409 4.55245 Alpha virt. eigenvalues -- 4.56948 4.57308 4.63564 4.66948 4.67459 Alpha virt. eigenvalues -- 4.68865 4.73897 4.74264 4.75313 4.76250 Alpha virt. eigenvalues -- 4.81158 4.84280 4.84856 4.85632 4.86253 Alpha virt. eigenvalues -- 4.86441 4.90422 4.95819 5.07237 5.07463 Alpha virt. eigenvalues -- 5.10428 5.11448 5.14427 5.21804 5.22449 Alpha virt. eigenvalues -- 5.29761 5.30371 5.31151 5.44264 5.44931 Alpha virt. eigenvalues -- 5.52580 5.52850 5.54977 5.63135 5.63612 Alpha virt. eigenvalues -- 5.66505 5.66881 5.67898 5.86625 5.86835 Alpha virt. eigenvalues -- 5.91488 5.94527 6.25556 6.25726 6.31830 Alpha virt. eigenvalues -- 6.88766 7.87449 7.94403 8.09283 8.12271 Alpha virt. eigenvalues -- 8.13119 8.13508 8.14294 8.14720 8.14907 Alpha virt. eigenvalues -- 8.15781 8.15925 8.17123 8.17637 8.18563 Alpha virt. eigenvalues -- 8.18878 8.20002 8.20222 8.20728 8.21762 Alpha virt. eigenvalues -- 8.23112 8.24057 8.24977 8.25704 8.27109 Alpha virt. eigenvalues -- 8.27358 8.27936 8.29774 8.30112 8.30239 Alpha virt. eigenvalues -- 8.31007 8.31985 8.33831 8.34209 8.35506 Alpha virt. eigenvalues -- 8.37913 8.42595 8.47876 9.32224 9.48239 Alpha virt. eigenvalues -- 9.50582 9.52022 9.55108 9.55961 10.81596 Alpha virt. eigenvalues -- 10.83137 10.83507 10.84808 10.86239 10.86608 Alpha virt. eigenvalues -- 10.88302 10.88741 10.89141 10.89784 10.91810 Alpha virt. eigenvalues -- 10.92763 10.94927 11.00195 11.12777 11.16333 Alpha virt. eigenvalues -- 11.23113 11.24924 11.26217 11.26686 11.44992 Alpha virt. eigenvalues -- 22.60972 22.73121 23.27626 23.28547 23.38370 Alpha virt. eigenvalues -- 23.38894 24.24348 24.96260 25.01116 25.04797 Alpha virt. eigenvalues -- 25.09285 25.25055 25.48513 26.59064 32.26414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.968200 -0.000562 0.355342 0.089466 -0.001540 -0.000954 2 Cl -0.000562 16.836470 -0.014378 -0.000007 -0.000001 -0.000000 3 Cl 0.355342 -0.014378 16.627027 -0.002431 0.000151 -0.000000 4 Cl 0.089466 -0.000007 -0.002431 16.473058 0.357718 -0.044446 5 C -0.001540 -0.000001 0.000151 0.357718 4.824398 0.844379 6 N -0.000954 -0.000000 -0.000000 -0.044446 0.844379 6.240379 7 C 0.000184 0.000064 0.000036 0.008739 -0.001865 -0.001029 8 C -0.000887 0.000004 0.000063 -0.008039 0.004117 -0.002916 9 C 0.000759 -0.000004 -0.000560 0.006379 0.001548 -0.001778 10 C 0.002811 -0.000226 -0.003974 -0.009115 -0.000497 0.000082 11 C 0.000701 -0.010074 -0.003807 0.005715 -0.000273 0.000024 12 C -0.000312 0.001114 0.000812 -0.012832 -0.000191 0.000137 13 H 0.000010 -0.000002 0.000000 0.000493 0.000033 -0.000012 14 H 0.000011 -0.000000 0.000000 -0.000225 -0.000349 0.001153 15 H 0.000161 0.000000 -0.000001 -0.000042 0.000433 0.000340 16 H -0.000117 -0.000003 0.000065 -0.000036 -0.000059 -0.000003 17 H -0.000225 0.010062 -0.000455 0.000065 -0.000013 -0.000000 18 H -0.000013 0.001260 0.000006 -0.000428 0.000008 0.000001 19 Al 0.005555 0.463643 0.192467 -0.000646 0.000107 -0.000003 20 Cl 0.013372 -0.015473 -0.018254 -0.000659 0.000576 -0.000016 21 Cl 0.001340 -0.015504 -0.014906 0.000006 0.000000 -0.000000 22 Cl 0.498169 -0.000001 -0.012526 -0.008696 0.004927 -0.002020 23 Cl 0.503968 -0.000005 -0.012671 -0.007355 0.000791 0.000005 7 8 9 10 11 12 1 Al 0.000184 -0.000887 0.000759 0.002811 0.000701 -0.000312 2 Cl 0.000064 0.000004 -0.000004 -0.000226 -0.010074 0.001114 3 Cl 0.000036 0.000063 -0.000560 -0.003974 -0.003807 0.000812 4 Cl 0.008739 -0.008039 0.006379 -0.009115 0.005715 -0.012832 5 C -0.001865 0.004117 0.001548 -0.000497 -0.000273 -0.000191 6 N -0.001029 -0.002916 -0.001778 0.000082 0.000024 0.000137 7 C 4.971199 0.413539 -0.043205 -0.041517 -0.028118 0.441220 8 C 0.413539 5.104805 0.389690 -0.005796 -0.062907 -0.014260 9 C -0.043205 0.389690 5.030214 0.391755 -0.019786 -0.037056 10 C -0.041517 -0.005796 0.391755 5.126986 0.375132 -0.015860 11 C -0.028118 -0.062907 -0.019786 0.375132 5.075921 0.420919 12 C 0.441220 -0.014260 -0.037056 -0.015860 0.420919 4.990610 13 H 0.450723 -0.042346 0.008534 -0.003559 0.009526 -0.042700 14 H -0.040730 0.456198 -0.046015 0.008886 -0.003578 0.008785 15 H 0.008455 -0.041995 0.455428 -0.046945 0.009575 -0.003394 16 H -0.002151 0.006825 -0.033769 0.446007 -0.040460 0.006109 17 H 0.003275 -0.001251 0.003527 -0.031033 0.423319 -0.027506 18 H -0.036159 0.008038 -0.002986 0.008916 -0.042461 0.445560 19 Al -0.000166 0.000078 -0.000268 0.000205 0.000247 0.001149 20 Cl -0.000466 0.000067 -0.000054 -0.000226 -0.000416 0.001148 21 Cl -0.000000 0.000000 -0.000000 0.000013 -0.000042 -0.000002 22 Cl 0.000358 -0.001776 -0.001303 -0.003042 0.000330 -0.000132 23 Cl 0.000003 0.000002 0.000001 -0.000033 -0.000005 0.000001 13 14 15 16 17 18 1 Al 0.000010 0.000011 0.000161 -0.000117 -0.000225 -0.000013 2 Cl -0.000002 -0.000000 0.000000 -0.000003 0.010062 0.001260 3 Cl 0.000000 0.000000 -0.000001 0.000065 -0.000455 0.000006 4 Cl 0.000493 -0.000225 -0.000042 -0.000036 0.000065 -0.000428 5 C 0.000033 -0.000349 0.000433 -0.000059 -0.000013 0.000008 6 N -0.000012 0.001153 0.000340 -0.000003 -0.000000 0.000001 7 C 0.450723 -0.040730 0.008455 -0.002151 0.003275 -0.036159 8 C -0.042346 0.456198 -0.041995 0.006825 -0.001251 0.008038 9 C 0.008534 -0.046015 0.455428 -0.033769 0.003527 -0.002986 10 C -0.003559 0.008886 -0.046945 0.446007 -0.031033 0.008916 11 C 0.009526 -0.003578 0.009575 -0.040460 0.423319 -0.042461 12 C -0.042700 0.008785 -0.003394 0.006109 -0.027506 0.445560 13 H 0.486928 -0.004515 -0.000091 0.000027 -0.000108 -0.004566 14 H -0.004515 0.478932 -0.004343 -0.000091 0.000034 -0.000101 15 H -0.000091 -0.004343 0.482766 -0.003904 -0.000129 0.000023 16 H 0.000027 -0.000091 -0.003904 0.469105 -0.002546 -0.000087 17 H -0.000108 0.000034 -0.000129 -0.002546 0.471744 -0.004122 18 H -0.004566 -0.000101 0.000023 -0.000087 -0.004122 0.489050 19 Al -0.000005 0.000001 -0.000003 0.000090 0.000058 0.000323 20 Cl -0.000008 0.000001 0.000000 -0.000003 -0.000457 0.000281 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000014 0.000000 22 Cl 0.000002 -0.000030 0.002058 0.000964 -0.000028 -0.000000 23 Cl 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005555 0.013372 0.001340 0.498169 0.503968 2 Cl 0.463643 -0.015473 -0.015504 -0.000001 -0.000005 3 Cl 0.192467 -0.018254 -0.014906 -0.012526 -0.012671 4 Cl -0.000646 -0.000659 0.000006 -0.008696 -0.007355 5 C 0.000107 0.000576 0.000000 0.004927 0.000791 6 N -0.000003 -0.000016 -0.000000 -0.002020 0.000005 7 C -0.000166 -0.000466 -0.000000 0.000358 0.000003 8 C 0.000078 0.000067 0.000000 -0.001776 0.000002 9 C -0.000268 -0.000054 -0.000000 -0.001303 0.000001 10 C 0.000205 -0.000226 0.000013 -0.003042 -0.000033 11 C 0.000247 -0.000416 -0.000042 0.000330 -0.000005 12 C 0.001149 0.001148 -0.000002 -0.000132 0.000001 13 H -0.000005 -0.000008 -0.000000 0.000002 0.000000 14 H 0.000001 0.000001 0.000000 -0.000030 -0.000000 15 H -0.000003 0.000000 -0.000000 0.002058 0.000001 16 H 0.000090 -0.000003 0.000000 0.000964 0.000000 17 H 0.000058 -0.000457 0.000014 -0.000028 0.000000 18 H 0.000323 0.000281 0.000000 -0.000000 -0.000000 19 Al 10.897210 0.432261 0.469664 0.000015 0.002128 20 Cl 0.432261 16.885267 -0.015413 -0.000020 -0.004719 21 Cl 0.469664 -0.015413 16.834929 -0.000002 -0.000328 22 Cl 0.000015 -0.000020 -0.000002 16.686229 -0.010772 23 Cl 0.002128 -0.004719 -0.000328 -0.010772 16.677411 Mulliken charges: 1 1 Al 0.564562 2 Cl -0.256378 3 Cl -0.092005 4 Cl 0.153318 5 C -0.034399 6 N -0.033323 7 C -0.102391 8 C -0.201257 9 C -0.101052 10 C -0.198971 11 C -0.109481 12 C -0.163320 13 H 0.141637 14 H 0.145976 15 H 0.141609 16 H 0.154035 17 H 0.155775 18 H 0.137457 19 Al 0.535889 20 Cl -0.276789 21 Cl -0.259767 22 Cl -0.152702 23 Cl -0.148423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.564562 2 Cl -0.256378 3 Cl -0.092005 4 Cl 0.153318 5 C -0.034399 6 N -0.033323 7 C 0.039246 8 C -0.055281 9 C 0.040557 10 C -0.044936 11 C 0.046293 12 C -0.025863 19 Al 0.535889 20 Cl -0.276789 21 Cl -0.259767 22 Cl -0.152702 23 Cl -0.148423 Electronic spatial extent (au): = 8110.8378 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1959 Y= -1.2022 Z= -1.1712 Tot= 2.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.9090 YY= -166.3758 ZZ= -153.4495 XY= -7.8702 XZ= -2.6311 YZ= 7.4407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6642 YY= 2.8690 ZZ= 15.7952 XY= -7.8702 XZ= -2.6311 YZ= 7.4407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8447 YYY= -38.4266 ZZZ= -3.8487 XYY= 18.9737 XXY= 21.7585 XXZ= -6.2684 XZZ= 0.0210 YZZ= -7.8608 YYZ= 10.7253 XYZ= -11.9785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6476.7611 YYYY= -3558.3967 ZZZZ= -1412.5356 XXXY= -140.7836 XXXZ= 104.5009 YYYX= 21.7057 YYYZ= 82.7791 ZZZX= -22.7706 ZZZY= 18.2866 XXYY= -1705.2575 XXZZ= -1221.2722 YYZZ= -803.2690 XXYZ= 99.6600 YYXZ= -32.6376 ZZXY= -6.7789 N-N= 2.511628641092D+03 E-N=-1.459561407254D+04 KE= 4.024756105430D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26405 LenP2D= 58334. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000619679 0.000296537 -0.001389632 2 17 0.000025589 0.001574404 0.000408991 3 17 0.000649261 0.000594729 0.001416974 4 17 0.002029723 0.000468276 -0.000326629 5 6 -0.002500556 -0.001312032 0.000327707 6 7 0.000788264 0.000860075 -0.000298553 7 6 0.000110435 0.000037421 0.000111541 8 6 0.000034629 0.000133052 0.000125635 9 6 0.000046690 0.000150012 0.000036831 10 6 -0.000006994 -0.000053240 -0.000200638 11 6 -0.000135554 0.000176746 0.000243423 12 6 -0.000149561 -0.000128040 -0.000035916 13 1 -0.000378611 0.000336910 -0.001138743 14 1 -0.001114606 -0.000386097 -0.000355399 15 1 -0.000670774 -0.000836881 0.000753127 16 1 0.000499800 -0.000506605 0.001183896 17 1 0.001148199 0.000184878 0.000299077 18 1 0.000878501 0.000624756 -0.000720236 19 13 0.001056344 0.000310911 -0.000051636 20 17 -0.001459812 -0.000594350 -0.001054710 21 17 0.000857156 -0.000480460 0.000350820 22 17 -0.001727290 -0.000242770 0.001036636 23 17 0.000638848 -0.001208231 -0.000722566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500556 RMS 0.000801416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 2 4 DE= -6.43D-04 DEPred=-2.03D-03 R= 3.16D-01 Trust test= 3.16D-01 RLast= 2.97D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- -0.00168 -0.00087 -0.00000 0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00002 Eigenvalues --- 0.00033 0.00177 0.00241 0.00633 0.01584 Eigenvalues --- 0.01586 0.02371 0.02765 0.03249 0.03294 Eigenvalues --- 0.04577 0.05325 0.06474 0.06773 0.06774 Eigenvalues --- 0.06893 0.07043 0.07076 0.07105 0.07618 Eigenvalues --- 0.09386 0.09505 0.09512 0.09696 0.12678 Eigenvalues --- 0.12746 0.16217 0.18242 0.20393 0.22970 Eigenvalues --- 0.26762 0.29747 0.29762 0.30958 0.33756 Eigenvalues --- 0.42356 0.43237 0.43541 0.58598 0.58913 Eigenvalues --- 0.64389 0.66101 0.67268 0.67322 0.76268 Eigenvalues --- 0.99252 1.07742 1.21586 1.21669 1.46730 Eigenvalues --- 1.57560 1.57607 2.89422 RFO step: Lambda=-2.08999777D-03 EMin=-1.68333316D-03 Quartic linear search produced a step of 0.34261. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.311 B after Tr= -0.004242 0.002100 -0.002603 Rot= 1.000000 -0.000325 -0.000171 -0.000003 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91314 -0.00062 -0.01268 -0.03118 -0.04853 -1.96167 Y1 5.19668 0.00030 0.01297 0.01524 0.03103 5.22771 Z1 -1.11152 -0.00139 -0.00869 -0.01071 -0.01793 -1.12945 X2 -7.50635 0.00003 -0.02826 -0.06375 -0.09655 -7.60290 Y2 -3.26933 0.00157 0.01466 0.02279 0.04010 -3.22922 Z2 -0.89238 0.00041 -0.01691 -0.02367 -0.04269 -0.93507 X3 -4.18078 0.00065 0.00034 0.01722 0.01241 -4.16837 Y3 2.14639 0.00059 0.00078 -0.02736 -0.02280 2.12359 Z3 -2.64281 0.00142 0.00181 0.01509 0.01710 -2.62570 X4 0.64059 0.00203 -0.01210 0.08970 0.07437 0.71496 Y4 2.54790 0.00047 0.01455 -0.09218 -0.07748 2.47042 Z4 3.03060 -0.00033 -0.01620 -0.00533 -0.02277 3.00783 X5 3.56135 -0.00250 -0.00426 0.03742 0.02984 3.59119 Y5 3.52635 -0.00131 -0.01358 0.05551 0.04225 3.56860 Z5 2.80914 0.00033 -0.01257 -0.02793 -0.04201 2.76713 X6 5.62153 0.00079 -0.01721 0.01990 -0.00068 5.62085 Y6 4.19466 0.00086 0.01729 0.10735 0.12505 4.31971 Z6 2.70689 -0.00030 -0.02569 -0.02809 -0.05549 2.65141 X7 3.25528 0.00011 0.00634 0.00764 0.01037 3.26565 Y7 -3.66685 0.00004 -0.01346 -0.02318 -0.03568 -3.70253 Z7 1.77745 0.00011 0.00310 0.01011 0.00708 1.78453 X8 4.85406 0.00003 0.00672 0.01074 0.01334 4.86740 Y8 -2.18694 0.00013 -0.00932 -0.01980 -0.02721 -2.21415 Z8 0.31157 0.00013 0.00821 0.01699 0.01949 0.33106 X9 4.00762 0.00005 0.00779 0.01456 0.01745 4.02507 Y9 -1.20008 0.00015 -0.00303 -0.01266 -0.01230 -1.21238 Z9 -1.97091 0.00004 0.01087 0.01863 0.02474 -1.94617 X10 1.56792 -0.00001 0.00835 0.01466 0.01784 1.58575 Y10 -1.70958 -0.00005 -0.00051 -0.00719 -0.00378 -1.71336 Z10 -2.79464 -0.00020 0.00858 0.01447 0.01879 -2.77585 X11 -0.02741 -0.00014 0.00769 0.01012 0.01314 -0.01427 Y11 -3.19900 0.00018 -0.00390 -0.00744 -0.00837 -3.20737 Z11 -1.33355 0.00024 0.00388 0.00949 0.00868 -1.32487 X12 0.81193 -0.00015 0.00682 0.00762 0.01055 0.82247 Y12 -4.17055 -0.00013 -0.01072 -0.01728 -0.02652 -4.19707 Z12 0.95589 -0.00004 0.00100 0.00631 0.00169 0.95757 X13 3.91110 -0.00038 0.00559 0.00585 0.00845 3.91955 Y13 -4.41886 0.00034 -0.01900 -0.03247 -0.05167 -4.47053 Z13 3.56609 -0.00114 0.00034 0.00626 -0.00026 3.56583 X14 6.75545 -0.00111 0.00619 0.01100 0.01330 6.76875 Y14 -1.78326 -0.00039 -0.01213 -0.02674 -0.03737 -1.82063 Z14 0.95611 -0.00036 0.00952 0.01903 0.02245 0.97856 X15 5.24721 -0.00067 0.00821 0.01833 0.02126 5.26847 Y15 -0.02892 -0.00084 -0.00101 -0.01423 -0.01111 -0.04003 Z15 -3.10527 0.00075 0.01454 0.02227 0.03238 -3.07289 X16 0.90944 0.00050 0.00945 0.01885 0.02251 0.93195 Y16 -0.94566 -0.00051 0.00389 -0.00341 0.00555 -0.94011 Z16 -4.57807 0.00118 0.01078 0.01538 0.02262 -4.55545 X17 -1.93107 0.00115 0.00860 0.01072 0.01443 -1.91664 Y17 -3.59844 0.00018 -0.00213 -0.00328 -0.00203 -3.60048 Z17 -1.97437 0.00030 0.00186 0.00589 0.00346 -1.97091 X18 -0.44190 0.00088 0.00695 0.00691 0.01037 -0.43153 Y18 -5.31619 0.00062 -0.01393 -0.02146 -0.03466 -5.35085 Z18 2.10094 -0.00072 -0.00321 0.00018 -0.00897 2.09197 X19 -7.21438 0.00106 0.00008 -0.01324 -0.01727 -7.23166 Y19 0.49143 0.00031 0.00645 0.01052 0.01877 0.51021 Z19 0.38203 -0.00005 0.00160 -0.00348 -0.00169 0.38034 X20 -5.25029 -0.00146 0.00873 -0.02999 -0.02419 -5.27449 Y20 1.02936 -0.00059 -0.02595 -0.04156 -0.06795 0.96141 Z20 3.83365 -0.00105 0.00154 0.01166 0.01302 3.84667 X21 -10.37742 0.00086 0.01318 0.02406 0.03292 -10.34450 Y21 2.83134 -0.00048 0.02958 0.06016 0.09189 2.92323 Z21 -0.19364 0.00035 0.02082 -0.00568 0.01797 -0.17567 X22 1.41885 -0.00173 -0.01991 -0.02991 -0.05514 1.36370 Y22 5.78812 -0.00024 0.02736 0.03728 0.06875 5.85687 Z22 -3.06046 0.00104 -0.01444 0.00615 -0.00755 -3.06801 X23 -3.71958 0.00064 -0.01661 -0.05969 -0.08017 -3.79975 Y23 7.74143 -0.00121 0.00112 -0.00687 -0.00447 7.73697 Z23 1.22726 -0.00072 -0.00077 -0.01308 -0.01012 1.21714 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.125049 0.001800 NO RMS Displacement 0.037599 0.001200 NO Predicted change in Energy=-3.527643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.038071 2.766386 -0.597679 2 17 0 -4.023281 -1.708831 -0.494817 3 17 0 -2.205807 1.123753 -1.389461 4 17 0 0.378343 1.307291 1.591675 5 6 0 1.900375 1.888421 1.464301 6 7 0 2.974425 2.285892 1.403064 7 6 0 1.728109 -1.959296 0.944335 8 6 0 2.575719 -1.171678 0.175190 9 6 0 2.129977 -0.641562 -1.029870 10 6 0 0.839143 -0.906672 -1.468919 11 6 0 -0.007553 -1.697269 -0.701089 12 6 0 0.435235 -2.220992 0.506726 13 1 0 2.074137 -2.365703 1.886956 14 1 0 3.581866 -0.963434 0.517832 15 1 0 2.787952 -0.021183 -1.626104 16 1 0 0.493167 -0.497487 -2.410640 17 1 0 -1.014240 -1.905290 -1.042962 18 1 0 -0.228357 -2.831547 1.107024 19 13 0 -3.826828 0.269990 0.201266 20 17 0 -2.791138 0.508754 2.035568 21 17 0 -5.474073 1.546909 -0.092962 22 17 0 0.721641 3.099323 -1.623522 23 17 0 -2.010740 4.094228 0.644084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.380486 0.000000 3 Cl 2.165357 3.482403 0.000000 4 Cl 2.988053 5.729287 3.949518 0.000000 5 C 3.695545 7.201949 5.058598 1.634173 0.000000 6 N 4.509320 8.278143 5.998630 2.780805 1.146872 7 C 5.688729 5.934002 5.516112 3.593259 3.886511 8 C 5.400477 6.654641 5.529930 3.602802 3.388525 9 C 4.673054 6.268009 4.695175 3.706582 3.560115 10 C 4.215964 5.023495 3.660692 3.805418 4.188382 11 C 4.582235 4.021038 3.642024 3.799087 4.602855 12 C 5.316417 4.598234 4.664542 3.691766 4.466639 13 H 6.495967 6.578969 6.420992 4.056327 4.278598 14 H 6.041502 7.708393 6.441372 4.070859 3.443297 15 H 4.844239 7.107803 5.128792 4.233812 3.739650 16 H 4.035392 5.053319 3.309938 4.391917 4.763189 17 H 4.692910 3.064863 3.273377 4.381925 5.401258 18 H 5.907496 4.269406 5.078105 4.211051 5.190111 19 Al 3.827202 2.106859 2.426321 4.548922 6.084031 20 Cl 3.886405 3.583114 3.528692 3.298531 4.923426 21 Cl 4.628172 3.586938 3.541403 6.094767 7.544812 22 Cl 2.063925 6.848840 3.539437 3.696853 3.519993 23 Cl 2.061850 6.246832 3.605146 3.791130 4.564556 6 7 8 9 10 6 N 0.000000 7 C 4.448074 0.000000 8 C 3.690722 1.389378 0.000000 9 C 3.899006 2.407365 1.389920 0.000000 10 C 4.795850 2.778862 2.406038 1.388993 0.000000 11 C 5.402335 2.405951 2.778022 2.406585 1.389785 12 C 5.250040 1.389788 2.406793 2.779907 2.407022 13 H 4.762563 1.083253 2.146491 3.388754 3.862108 14 H 3.422097 2.147105 1.083097 2.146384 3.387171 15 H 3.812247 3.389204 2.147869 1.083188 2.146312 16 H 5.333684 3.862360 3.387931 2.146260 1.083499 17 H 6.281599 3.387144 3.861332 3.388699 2.147954 18 H 6.044306 2.148267 3.389149 3.863172 3.388242 19 Al 7.194805 6.031517 6.562903 6.150622 5.093657 20 Cl 6.066300 5.263616 5.923513 5.910796 5.240592 21 Cl 8.611696 8.077183 8.500693 7.967985 6.911586 22 Cl 3.859653 5.761640 4.991434 4.041046 4.010699 23 Cl 5.357051 7.121397 6.998945 6.509637 6.131527 11 12 13 14 15 11 C 0.000000 12 C 1.388944 0.000000 13 H 3.387951 2.147551 0.000000 14 H 3.861115 3.388637 2.472671 0.000000 15 H 3.388181 3.863082 4.283445 2.472771 0.000000 16 H 2.147734 3.388931 4.945607 4.281719 2.471519 17 H 1.083313 2.145269 4.281877 4.944427 4.283291 18 H 2.145836 1.083277 2.475235 4.284249 4.946338 19 Al 4.389899 4.946057 6.679058 7.517333 6.868725 20 Cl 4.483767 4.494258 5.652918 6.714613 6.694395 21 Cl 6.385714 7.033962 8.729495 9.417267 8.548128 22 Cl 4.938614 5.738096 6.634698 5.410386 3.742620 23 Cl 6.274048 6.773749 7.743492 7.541428 6.716979 16 17 18 19 20 16 H 0.000000 17 H 2.474818 0.000000 18 H 4.282802 2.469413 0.000000 19 Al 5.106215 3.767041 4.836209 0.000000 20 Cl 5.618536 4.296780 4.311339 2.119983 0.000000 21 Cl 6.720055 5.719291 6.937462 2.104877 3.578624 22 Cl 3.689011 5.328835 6.598000 5.658936 5.695578 23 Cl 6.056793 6.311366 7.166419 4.256649 3.924395 21 22 23 21 Cl 0.000000 22 Cl 6.568065 0.000000 23 Cl 4.361965 3.687517 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.062290 -1.891000 -0.667283 2 17 0 2.728895 2.705976 -0.503806 3 17 0 1.053020 -0.201173 -1.434966 4 17 0 -1.588276 -0.491425 1.487019 5 6 0 -3.081222 -1.136190 1.326048 6 7 0 -4.135927 -1.578560 1.241075 7 6 0 -3.059192 2.715036 0.803992 8 6 0 -3.855199 1.891945 0.017058 9 6 0 -3.360249 1.380294 -1.176725 10 6 0 -2.072056 1.699226 -1.586775 11 6 0 -1.277057 2.525253 -0.801180 12 6 0 -1.768850 3.030643 0.395433 13 1 0 -3.443367 3.107117 1.737865 14 1 0 -4.859229 1.641752 0.337099 15 1 0 -3.977807 0.732388 -1.786753 16 1 0 -1.687836 1.304367 -2.519744 17 1 0 -0.272496 2.775247 -1.120441 18 1 0 -1.145361 3.668973 1.009668 19 13 0 2.600078 0.721084 0.190792 20 17 0 1.533884 0.440104 2.001485 21 17 0 4.305850 -0.485551 -0.063924 22 17 0 -1.782643 -2.298370 -1.732282 23 17 0 0.936875 -3.175929 0.598360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605813 0.1720537 0.1338677 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2507.0504977141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2507.0285955237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26383 LenP2D= 58215. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.38D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 0.005056 0.001132 -0.003916 Ang= 0.74 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 19753068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2550 1476. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2565 1309. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88216033 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80624-101.75051-101.71136-101.71121-101.69098 Alpha occ. eigenvalues -- -101.68550-101.68400 -56.28815 -56.25173 -14.47703 Alpha occ. eigenvalues -- -10.40274 -10.29363 -10.29331 -10.29322 -10.29275 Alpha occ. eigenvalues -- -10.29256 -10.29232 -9.68938 -9.63806 -9.59849 Alpha occ. eigenvalues -- -9.59834 -9.57844 -9.57294 -9.57146 -7.43688 Alpha occ. eigenvalues -- -7.42727 -7.42618 -7.38080 -7.37828 -7.37667 Alpha occ. eigenvalues -- -7.34171 -7.34158 -7.33791 -7.33770 -7.33747 Alpha occ. eigenvalues -- -7.33735 -7.32127 -7.31807 -7.31759 -7.31588 Alpha occ. eigenvalues -- -7.31441 -7.31238 -7.31216 -7.31087 -7.31070 Alpha occ. eigenvalues -- -4.35545 -4.31859 -2.89777 -2.89379 -2.89228 Alpha occ. eigenvalues -- -2.86004 -2.85694 -2.85671 -1.08503 -1.02610 Alpha occ. eigenvalues -- -0.98244 -0.96524 -0.94348 -0.93472 -0.92580 Alpha occ. eigenvalues -- -0.91169 -0.90805 -0.85252 -0.85245 -0.70243 Alpha occ. eigenvalues -- -0.70230 -0.68814 -0.62157 -0.59010 -0.56402 Alpha occ. eigenvalues -- -0.55228 -0.55053 -0.54718 -0.54076 -0.51431 Alpha occ. eigenvalues -- -0.51291 -0.51121 -0.50678 -0.50157 -0.49300 Alpha occ. eigenvalues -- -0.48252 -0.47135 -0.46870 -0.46441 -0.45208 Alpha occ. eigenvalues -- -0.44764 -0.44218 -0.43912 -0.43379 -0.43280 Alpha occ. eigenvalues -- -0.43088 -0.42938 -0.42708 -0.42460 -0.42284 Alpha occ. eigenvalues -- -0.41492 -0.41112 -0.40112 -0.33997 -0.33969 Alpha virt. eigenvalues -- -0.00270 0.02708 0.03789 0.04742 0.05233 Alpha virt. eigenvalues -- 0.06491 0.06584 0.06844 0.08607 0.10084 Alpha virt. eigenvalues -- 0.10468 0.12248 0.12479 0.13872 0.14649 Alpha virt. eigenvalues -- 0.15315 0.15855 0.17041 0.17603 0.17870 Alpha virt. eigenvalues -- 0.18675 0.19276 0.19500 0.20204 0.20319 Alpha virt. eigenvalues -- 0.21197 0.21503 0.22437 0.22729 0.23533 Alpha virt. eigenvalues -- 0.24073 0.24800 0.25671 0.25973 0.27428 Alpha virt. eigenvalues -- 0.27861 0.28048 0.28708 0.28890 0.29386 Alpha virt. eigenvalues -- 0.29480 0.29850 0.30301 0.31027 0.31104 Alpha virt. eigenvalues -- 0.31242 0.31757 0.32822 0.33568 0.34084 Alpha virt. eigenvalues -- 0.34450 0.34527 0.34848 0.36653 0.37883 Alpha virt. eigenvalues -- 0.38620 0.39197 0.39378 0.40136 0.40340 Alpha virt. eigenvalues -- 0.40621 0.40943 0.41674 0.41958 0.42077 Alpha virt. eigenvalues -- 0.42492 0.42969 0.43110 0.43869 0.44655 Alpha virt. eigenvalues -- 0.44793 0.45769 0.46122 0.46298 0.46746 Alpha virt. eigenvalues -- 0.48126 0.48409 0.48621 0.49085 0.49410 Alpha virt. eigenvalues -- 0.49859 0.49940 0.50089 0.50511 0.51040 Alpha virt. eigenvalues -- 0.51807 0.52540 0.52659 0.53147 0.53924 Alpha virt. eigenvalues -- 0.54195 0.54396 0.54642 0.55714 0.56271 Alpha virt. eigenvalues -- 0.56983 0.57013 0.57371 0.57884 0.58507 Alpha virt. eigenvalues -- 0.59077 0.59217 0.59571 0.59699 0.60815 Alpha virt. eigenvalues -- 0.61700 0.62028 0.62558 0.63675 0.63834 Alpha virt. eigenvalues -- 0.64861 0.65949 0.66159 0.66267 0.67173 Alpha virt. eigenvalues -- 0.68183 0.68693 0.69211 0.69612 0.70006 Alpha virt. eigenvalues -- 0.71596 0.72025 0.72881 0.73194 0.73810 Alpha virt. eigenvalues -- 0.74693 0.75140 0.75545 0.76128 0.77041 Alpha virt. eigenvalues -- 0.77711 0.77927 0.78193 0.80026 0.80817 Alpha virt. eigenvalues -- 0.81570 0.82480 0.83282 0.83484 0.84237 Alpha virt. eigenvalues -- 0.84532 0.85169 0.85925 0.86622 0.87611 Alpha virt. eigenvalues -- 0.88009 0.88223 0.89017 0.89420 0.90198 Alpha virt. eigenvalues -- 0.90553 0.91850 0.92881 0.93187 0.93962 Alpha virt. eigenvalues -- 0.94402 0.96404 0.98302 0.99427 1.01197 Alpha virt. eigenvalues -- 1.02697 1.03869 1.05149 1.05448 1.06169 Alpha virt. eigenvalues -- 1.07580 1.08134 1.08931 1.09513 1.10063 Alpha virt. eigenvalues -- 1.10347 1.11184 1.12062 1.12884 1.13467 Alpha virt. eigenvalues -- 1.13978 1.14658 1.15871 1.16556 1.16910 Alpha virt. eigenvalues -- 1.17186 1.17545 1.17729 1.18187 1.18307 Alpha virt. eigenvalues -- 1.18648 1.19176 1.19795 1.20389 1.20819 Alpha virt. eigenvalues -- 1.22470 1.23568 1.25146 1.26175 1.26674 Alpha virt. eigenvalues -- 1.26911 1.28200 1.28573 1.29058 1.30846 Alpha virt. eigenvalues -- 1.31364 1.33872 1.34337 1.35123 1.35838 Alpha virt. eigenvalues -- 1.37706 1.38268 1.40671 1.42215 1.43115 Alpha virt. eigenvalues -- 1.43924 1.44669 1.45691 1.48092 1.51448 Alpha virt. eigenvalues -- 1.53396 1.55908 1.56789 1.58090 1.58886 Alpha virt. eigenvalues -- 1.62575 1.64685 1.65740 1.66239 1.67130 Alpha virt. eigenvalues -- 1.68334 1.68942 1.70125 1.70718 1.72867 Alpha virt. eigenvalues -- 1.75933 1.77639 1.79514 1.80845 1.82281 Alpha virt. eigenvalues -- 1.82912 1.83249 1.83438 1.84239 1.84447 Alpha virt. eigenvalues -- 1.85290 1.85595 1.86263 1.86601 1.86936 Alpha virt. eigenvalues -- 1.87718 1.87933 1.88650 1.89173 1.89531 Alpha virt. eigenvalues -- 1.89764 1.90857 1.91636 1.92704 1.93140 Alpha virt. eigenvalues -- 1.93920 1.94418 1.95118 1.95668 1.95769 Alpha virt. eigenvalues -- 1.96406 1.96686 1.97395 1.97936 1.99148 Alpha virt. eigenvalues -- 2.00004 2.00435 2.01022 2.01827 2.02273 Alpha virt. eigenvalues -- 2.02639 2.03453 2.04398 2.05067 2.05776 Alpha virt. eigenvalues -- 2.06476 2.07362 2.07938 2.08359 2.08659 Alpha virt. eigenvalues -- 2.08986 2.09427 2.10132 2.11703 2.12284 Alpha virt. eigenvalues -- 2.12389 2.13428 2.13905 2.14325 2.14659 Alpha virt. eigenvalues -- 2.14982 2.15026 2.15381 2.15850 2.16251 Alpha virt. eigenvalues -- 2.16680 2.16860 2.17169 2.17375 2.17783 Alpha virt. eigenvalues -- 2.17905 2.18192 2.19298 2.19768 2.21245 Alpha virt. eigenvalues -- 2.21784 2.22683 2.23242 2.25125 2.25870 Alpha virt. eigenvalues -- 2.26222 2.27148 2.28689 2.29455 2.30044 Alpha virt. eigenvalues -- 2.30790 2.31612 2.32103 2.32545 2.33066 Alpha virt. eigenvalues -- 2.33470 2.34105 2.34807 2.35608 2.35733 Alpha virt. eigenvalues -- 2.36703 2.36796 2.37033 2.37635 2.38050 Alpha virt. eigenvalues -- 2.38791 2.39124 2.39385 2.39788 2.41178 Alpha virt. eigenvalues -- 2.42527 2.42820 2.43689 2.44798 2.45511 Alpha virt. eigenvalues -- 2.45809 2.45950 2.46549 2.46819 2.47953 Alpha virt. eigenvalues -- 2.49328 2.49660 2.50287 2.50763 2.52769 Alpha virt. eigenvalues -- 2.53527 2.55035 2.57933 2.58477 2.59068 Alpha virt. eigenvalues -- 2.59516 2.60525 2.61203 2.62819 2.66629 Alpha virt. eigenvalues -- 2.67173 2.69163 2.70135 2.70874 2.71716 Alpha virt. eigenvalues -- 2.73821 2.74112 2.78240 2.78272 2.78634 Alpha virt. eigenvalues -- 2.81746 2.82213 2.83196 2.84767 2.85102 Alpha virt. eigenvalues -- 2.86197 2.87297 2.90154 2.90632 2.90797 Alpha virt. eigenvalues -- 2.91405 2.92019 2.93375 2.94046 2.96512 Alpha virt. eigenvalues -- 2.97005 3.00891 3.00989 3.01943 3.04392 Alpha virt. eigenvalues -- 3.05125 3.05840 3.06031 3.09657 3.11642 Alpha virt. eigenvalues -- 3.13297 3.13949 3.14409 3.14649 3.14839 Alpha virt. eigenvalues -- 3.15183 3.15514 3.16484 3.21515 3.21661 Alpha virt. eigenvalues -- 3.23496 3.24663 3.25898 3.26956 3.27742 Alpha virt. eigenvalues -- 3.29719 3.31046 3.31697 3.33141 3.34101 Alpha virt. eigenvalues -- 3.36652 3.37792 3.38857 3.39675 3.39958 Alpha virt. eigenvalues -- 3.40006 3.40964 3.41969 3.42540 3.44124 Alpha virt. eigenvalues -- 3.49372 3.49747 3.49830 3.50139 3.53465 Alpha virt. eigenvalues -- 3.59084 3.59264 3.63030 3.64270 3.65360 Alpha virt. eigenvalues -- 3.68144 3.69530 3.70175 3.70386 3.76919 Alpha virt. eigenvalues -- 3.77946 3.82276 3.84669 3.84917 3.85376 Alpha virt. eigenvalues -- 3.85816 3.85898 3.86245 3.86322 3.88948 Alpha virt. eigenvalues -- 3.90803 3.91555 3.93967 3.95074 3.96650 Alpha virt. eigenvalues -- 3.96998 3.97217 3.98299 3.99723 4.00391 Alpha virt. eigenvalues -- 4.02518 4.02602 4.03535 4.07261 4.07668 Alpha virt. eigenvalues -- 4.15318 4.18630 4.19000 4.23718 4.24524 Alpha virt. eigenvalues -- 4.25192 4.29951 4.32048 4.32268 4.33121 Alpha virt. eigenvalues -- 4.35745 4.35914 4.40253 4.40606 4.40870 Alpha virt. eigenvalues -- 4.41202 4.41635 4.52386 4.54502 4.55152 Alpha virt. eigenvalues -- 4.57053 4.57356 4.63591 4.67063 4.67456 Alpha virt. eigenvalues -- 4.68912 4.73956 4.74281 4.75310 4.76254 Alpha virt. eigenvalues -- 4.81260 4.84441 4.84950 4.85682 4.86331 Alpha virt. eigenvalues -- 4.86501 4.90502 4.95973 5.07393 5.07606 Alpha virt. eigenvalues -- 5.10489 5.11327 5.14523 5.21939 5.22585 Alpha virt. eigenvalues -- 5.29925 5.30495 5.31154 5.44433 5.45056 Alpha virt. eigenvalues -- 5.52721 5.52979 5.55076 5.63208 5.63663 Alpha virt. eigenvalues -- 5.66670 5.67017 5.67868 5.86787 5.86958 Alpha virt. eigenvalues -- 5.91560 5.94808 6.25753 6.25927 6.31852 Alpha virt. eigenvalues -- 6.88997 7.87471 7.95184 8.09381 8.12202 Alpha virt. eigenvalues -- 8.13093 8.13703 8.14278 8.14639 8.14809 Alpha virt. eigenvalues -- 8.15642 8.15870 8.17111 8.17497 8.18497 Alpha virt. eigenvalues -- 8.18883 8.20067 8.20317 8.20665 8.21799 Alpha virt. eigenvalues -- 8.23127 8.23971 8.24850 8.25694 8.26913 Alpha virt. eigenvalues -- 8.27314 8.27909 8.29768 8.30043 8.30133 Alpha virt. eigenvalues -- 8.30855 8.31918 8.33635 8.33997 8.35554 Alpha virt. eigenvalues -- 8.37980 8.42841 8.47788 9.30879 9.48350 Alpha virt. eigenvalues -- 9.50479 9.52078 9.55154 9.55845 10.81462 Alpha virt. eigenvalues -- 10.82939 10.83524 10.84769 10.86257 10.86601 Alpha virt. eigenvalues -- 10.88466 10.88758 10.89049 10.90032 10.91623 Alpha virt. eigenvalues -- 10.92577 10.94925 11.00303 11.12913 11.16451 Alpha virt. eigenvalues -- 11.23099 11.25015 11.26269 11.26718 11.44488 Alpha virt. eigenvalues -- 22.60989 22.73232 23.27797 23.28627 23.38518 Alpha virt. eigenvalues -- 23.39062 24.24654 24.96190 25.01404 25.04072 Alpha virt. eigenvalues -- 25.09030 25.24917 25.48986 26.58499 32.26484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.969492 -0.000541 0.356404 0.083540 -0.001367 -0.000942 2 Cl -0.000541 16.837041 -0.014471 -0.000007 -0.000001 -0.000000 3 Cl 0.356404 -0.014471 16.622300 -0.002464 0.000153 -0.000000 4 Cl 0.083540 -0.000007 -0.002464 16.483339 0.358657 -0.044995 5 C -0.001367 -0.000001 0.000153 0.358657 4.821069 0.846811 6 N -0.000942 -0.000000 -0.000000 -0.044995 0.846811 6.239997 7 C 0.000220 0.000084 0.000011 0.008138 -0.002240 -0.000843 8 C -0.000739 0.000000 0.000100 -0.008182 0.003824 -0.002447 9 C 0.000578 0.000002 -0.000694 0.006231 0.001184 -0.001643 10 C 0.002412 -0.000260 -0.003969 -0.009212 -0.000290 0.000048 11 C 0.000385 -0.009245 -0.003594 0.005337 -0.000298 0.000017 12 C -0.000267 0.001035 0.000895 -0.012754 -0.000016 0.000125 13 H 0.000008 -0.000001 -0.000000 0.000522 0.000003 -0.000013 14 H 0.000009 -0.000000 0.000000 -0.000285 -0.000037 0.001007 15 H 0.000152 0.000000 -0.000004 -0.000072 0.000472 0.000349 16 H -0.000079 -0.000008 0.000057 -0.000027 -0.000065 -0.000003 17 H -0.000219 0.009747 -0.000602 0.000034 -0.000013 -0.000000 18 H -0.000010 0.001050 0.000007 -0.000424 0.000009 0.000001 19 Al 0.005403 0.463881 0.192912 -0.000633 0.000111 -0.000003 20 Cl 0.012419 -0.015575 -0.017894 -0.000168 0.000600 -0.000012 21 Cl 0.001530 -0.015500 -0.015140 0.000006 0.000000 -0.000000 22 Cl 0.499075 -0.000001 -0.012583 -0.008061 0.004753 -0.002017 23 Cl 0.504303 -0.000006 -0.012797 -0.005870 0.000675 0.000003 7 8 9 10 11 12 1 Al 0.000220 -0.000739 0.000578 0.002412 0.000385 -0.000267 2 Cl 0.000084 0.000000 0.000002 -0.000260 -0.009245 0.001035 3 Cl 0.000011 0.000100 -0.000694 -0.003969 -0.003594 0.000895 4 Cl 0.008138 -0.008182 0.006231 -0.009212 0.005337 -0.012754 5 C -0.002240 0.003824 0.001184 -0.000290 -0.000298 -0.000016 6 N -0.000843 -0.002447 -0.001643 0.000048 0.000017 0.000125 7 C 4.969954 0.415010 -0.044709 -0.038885 -0.030617 0.443627 8 C 0.415010 5.103739 0.391213 -0.009382 -0.060441 -0.016879 9 C -0.044709 0.391213 5.030375 0.394179 -0.021578 -0.035314 10 C -0.038885 -0.009382 0.394179 5.121098 0.380437 -0.020090 11 C -0.030617 -0.060441 -0.021578 0.380437 5.066570 0.425624 12 C 0.443627 -0.016879 -0.035314 -0.020090 0.425624 4.985978 13 H 0.450696 -0.042257 0.008417 -0.003473 0.009428 -0.042429 14 H -0.040388 0.456179 -0.046040 0.008896 -0.003557 0.008710 15 H 0.008448 -0.042322 0.455634 -0.046347 0.009508 -0.003379 16 H -0.002164 0.006777 -0.033376 0.445960 -0.040572 0.006098 17 H 0.003418 -0.001278 0.003605 -0.032012 0.423866 -0.026854 18 H -0.036135 0.007965 -0.002956 0.008749 -0.042031 0.445667 19 Al -0.000143 0.000070 -0.000254 0.000136 0.000255 0.001136 20 Cl -0.000487 0.000074 -0.000054 -0.000225 -0.000412 0.001211 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000040 -0.000001 22 Cl 0.000307 -0.001492 -0.001330 -0.002521 0.000223 -0.000109 23 Cl 0.000002 0.000002 0.000002 -0.000032 -0.000004 0.000001 13 14 15 16 17 18 1 Al 0.000008 0.000009 0.000152 -0.000079 -0.000219 -0.000010 2 Cl -0.000001 -0.000000 0.000000 -0.000008 0.009747 0.001050 3 Cl -0.000000 0.000000 -0.000004 0.000057 -0.000602 0.000007 4 Cl 0.000522 -0.000285 -0.000072 -0.000027 0.000034 -0.000424 5 C 0.000003 -0.000037 0.000472 -0.000065 -0.000013 0.000009 6 N -0.000013 0.001007 0.000349 -0.000003 -0.000000 0.000001 7 C 0.450696 -0.040388 0.008448 -0.002164 0.003418 -0.036135 8 C -0.042257 0.456179 -0.042322 0.006777 -0.001278 0.007965 9 C 0.008417 -0.046040 0.455634 -0.033376 0.003605 -0.002956 10 C -0.003473 0.008896 -0.046347 0.445960 -0.032012 0.008749 11 C 0.009428 -0.003557 0.009508 -0.040572 0.423866 -0.042031 12 C -0.042429 0.008710 -0.003379 0.006098 -0.026854 0.445667 13 H 0.486718 -0.004502 -0.000092 0.000027 -0.000110 -0.004557 14 H -0.004502 0.478799 -0.004346 -0.000092 0.000034 -0.000101 15 H -0.000092 -0.004346 0.482637 -0.003919 -0.000126 0.000023 16 H 0.000027 -0.000092 -0.003919 0.469774 -0.002635 -0.000087 17 H -0.000110 0.000034 -0.000126 -0.002635 0.474185 -0.004098 18 H -0.004557 -0.000101 0.000023 -0.000087 -0.004098 0.488548 19 Al -0.000005 0.000001 -0.000003 0.000085 0.000186 0.000301 20 Cl -0.000009 0.000001 0.000000 -0.000001 -0.000511 0.000308 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000013 0.000000 22 Cl 0.000001 -0.000023 0.001843 0.000994 -0.000028 -0.000000 23 Cl 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005403 0.012419 0.001530 0.499075 0.504303 2 Cl 0.463881 -0.015575 -0.015500 -0.000001 -0.000006 3 Cl 0.192912 -0.017894 -0.015140 -0.012583 -0.012797 4 Cl -0.000633 -0.000168 0.000006 -0.008061 -0.005870 5 C 0.000111 0.000600 0.000000 0.004753 0.000675 6 N -0.000003 -0.000012 -0.000000 -0.002017 0.000003 7 C -0.000143 -0.000487 -0.000000 0.000307 0.000002 8 C 0.000070 0.000074 0.000000 -0.001492 0.000002 9 C -0.000254 -0.000054 -0.000000 -0.001330 0.000002 10 C 0.000136 -0.000225 0.000011 -0.002521 -0.000032 11 C 0.000255 -0.000412 -0.000040 0.000223 -0.000004 12 C 0.001136 0.001211 -0.000001 -0.000109 0.000001 13 H -0.000005 -0.000009 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000023 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001843 0.000001 16 H 0.000085 -0.000001 0.000000 0.000994 0.000000 17 H 0.000186 -0.000511 0.000013 -0.000028 0.000000 18 H 0.000301 0.000308 0.000000 -0.000000 -0.000000 19 Al 10.897446 0.434815 0.469027 0.000026 0.002367 20 Cl 0.434815 16.882308 -0.015508 -0.000019 -0.004311 21 Cl 0.469027 -0.015508 16.837025 -0.000003 -0.000479 22 Cl 0.000026 -0.000019 -0.000003 16.682146 -0.010884 23 Cl 0.002367 -0.004311 -0.000479 -0.010884 16.672947 Mulliken charges: 1 1 Al 0.568234 2 Cl -0.257225 3 Cl -0.088627 4 Cl 0.147349 5 C -0.033997 6 N -0.035439 7 C -0.103303 8 C -0.199534 9 C -0.103471 10 C -0.195227 11 C -0.109259 12 C -0.162013 13 H 0.141629 14 H 0.145736 15 H 0.141543 16 H 0.153256 17 H 0.153397 18 H 0.137771 19 Al 0.532883 20 Cl -0.276547 21 Cl -0.260943 22 Cl -0.150295 23 Cl -0.145919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.568234 2 Cl -0.257225 3 Cl -0.088627 4 Cl 0.147349 5 C -0.033997 6 N -0.035439 7 C 0.038326 8 C -0.053799 9 C 0.038072 10 C -0.041971 11 C 0.044138 12 C -0.024242 19 Al 0.532883 20 Cl -0.276547 21 Cl -0.260943 22 Cl -0.150295 23 Cl -0.145919 Electronic spatial extent (au): = 8150.8541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2311 Y= -1.1764 Z= -1.2968 Tot= 2.8361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.0147 YY= -166.3547 ZZ= -153.7006 XY= -8.7327 XZ= -2.7356 YZ= 7.7457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6580 YY= 3.0020 ZZ= 15.6561 XY= -8.7327 XZ= -2.7356 YZ= 7.7457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.7292 YYY= -37.1335 ZZZ= -4.4948 XYY= 20.5891 XXY= 23.8597 XXZ= -5.8952 XZZ= -0.1016 YZZ= -8.1868 YYZ= 10.2730 XYZ= -12.8574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6506.4776 YYYY= -3578.5010 ZZZZ= -1408.1160 XXXY= -152.5692 XXXZ= 99.5475 YYYX= 11.8204 YYYZ= 86.0801 ZZZX= -23.2556 ZZZY= 19.3971 XXYY= -1723.9568 XXZZ= -1226.4909 YYZZ= -807.6026 XXYZ= 105.2450 YYXZ= -31.1615 ZZXY= -7.8896 N-N= 2.507028595524D+03 E-N=-1.458642929005D+04 KE= 4.024767412441D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26383 LenP2D= 58215. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000862632 0.000196600 -0.001246190 2 17 0.000212027 0.001444388 0.000301720 3 17 0.000509637 0.000308473 0.001026711 4 17 0.001665404 0.001758786 -0.000581054 5 6 -0.004435374 -0.002400661 0.000907800 6 7 0.002276259 0.001363449 -0.000529279 7 6 0.000047933 -0.000010409 -0.000198101 8 6 -0.000191722 -0.000012132 0.000020696 9 6 -0.000062535 -0.000219277 0.000052465 10 6 0.000109258 -0.000122863 0.000128711 11 6 0.000172316 -0.000007548 0.000168358 12 6 0.000066253 0.000041660 -0.000172979 13 1 -0.000273915 0.000259105 -0.000763734 14 1 -0.000727361 -0.000234351 -0.000217443 15 1 -0.000450467 -0.000488826 0.000497888 16 1 0.000320703 -0.000281542 0.000797041 17 1 0.000775907 0.000127304 0.000240005 18 1 0.000565336 0.000437928 -0.000457286 19 13 0.000643382 0.000247282 0.000309374 20 17 -0.000884875 -0.000347783 -0.001194946 21 17 0.000840294 -0.000533274 0.000336273 22 17 -0.001173735 -0.000239914 0.000844666 23 17 0.000857908 -0.001286395 -0.000270698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435374 RMS 0.000923937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 2 4 5 DE= -1.97D-04 DEPred=-3.53D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 4.2426D-01 9.3695D-01 Trust test= 5.58D-01 RLast= 3.12D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- -0.00371 -0.00078 -0.00000 -0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00022 Eigenvalues --- 0.00051 0.00227 0.00371 0.00639 0.01584 Eigenvalues --- 0.01586 0.02370 0.02765 0.03249 0.03291 Eigenvalues --- 0.04578 0.05323 0.06473 0.06773 0.06774 Eigenvalues --- 0.06892 0.07043 0.07075 0.07105 0.07618 Eigenvalues --- 0.09500 0.09507 0.09515 0.10124 0.12679 Eigenvalues --- 0.12746 0.16213 0.18242 0.20387 0.22974 Eigenvalues --- 0.26757 0.29747 0.29762 0.30959 0.33751 Eigenvalues --- 0.42354 0.43231 0.43541 0.58601 0.58917 Eigenvalues --- 0.64385 0.66102 0.67268 0.67322 0.76270 Eigenvalues --- 0.99252 1.07742 1.21585 1.21669 1.46730 Eigenvalues --- 1.57560 1.57607 2.89511 RFO step: Lambda=-3.71640937D-03 EMin=-3.71399836D-03 I= 1 Eig= -3.71D-03 Dot1= -5.26D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -7.79D-04 Dot1= 2.55D-04 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.08D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.92D-04. Quartic linear search produced a step of 0.19956. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.707 B after Tr= 0.001758 -0.000139 -0.010198 Rot= 1.000000 -0.000538 -0.000727 0.000171 Ang= -0.11 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.96167 -0.00086 -0.00968 0.01551 0.00774 -1.95393 Y1 5.22771 0.00020 0.00619 0.01691 0.02485 5.25256 Z1 -1.12945 -0.00125 -0.00358 0.00369 -0.00159 -1.13104 X2 -7.60290 0.00021 -0.01927 0.02275 0.00271 -7.60019 Y2 -3.22922 0.00144 0.00800 0.02140 0.03292 -3.19630 Z2 -0.93507 0.00030 -0.00852 -0.04697 -0.05807 -0.99314 X3 -4.16837 0.00051 0.00248 0.00443 0.00557 -4.16280 Y3 2.12359 0.00031 -0.00455 0.03715 0.03672 2.16031 Z3 -2.62570 0.00103 0.00341 -0.01842 -0.01683 -2.64253 X4 0.71496 0.00167 0.01484 -0.12291 -0.10127 0.61370 Y4 2.47042 0.00176 -0.01546 -0.05984 -0.07877 2.39165 Z4 3.00783 -0.00058 -0.00454 -0.09683 -0.10989 2.89794 X5 3.59119 -0.00444 0.00595 -0.12217 -0.10943 3.48176 Y5 3.56860 -0.00240 0.00843 -0.06297 -0.05870 3.50990 Z5 2.76713 0.00091 -0.00838 -0.12400 -0.14386 2.62327 X6 5.62085 0.00228 -0.00014 -0.13754 -0.13084 5.49001 Y6 4.31971 0.00136 0.02495 0.01039 0.03067 4.35038 Z6 2.65141 -0.00053 -0.01107 -0.16920 -0.19377 2.45764 X7 3.26565 0.00005 0.00207 0.00266 0.00786 3.27351 Y7 -3.70253 -0.00001 -0.00712 -0.02283 -0.03317 -3.73570 Z7 1.78453 -0.00020 0.00141 0.03892 0.02137 1.80590 X8 4.86740 -0.00019 0.00266 0.00607 0.01029 4.87769 Y8 -2.21415 -0.00001 -0.00543 -0.01028 -0.01793 -2.23208 Z8 0.33106 0.00002 0.00389 0.05741 0.04161 0.37267 X9 4.02507 -0.00006 0.00348 0.01112 0.01322 4.03830 Y9 -1.21238 -0.00022 -0.00245 0.01485 0.01289 -1.19949 Z9 -1.94617 0.00005 0.00494 0.06752 0.05510 -1.89107 X10 1.58575 0.00011 0.00356 0.01253 0.01332 1.59907 Y10 -1.71336 -0.00012 -0.00076 0.02784 0.02932 -1.68404 Z10 -2.77585 0.00013 0.00375 0.05930 0.04872 -2.72714 X11 -0.01427 0.00017 0.00262 0.00937 0.01079 -0.00349 Y11 -3.20737 -0.00001 -0.00167 0.01402 0.01359 -3.19378 Z11 -1.32487 0.00017 0.00173 0.04003 0.02813 -1.29674 X12 0.82247 0.00007 0.00211 0.00435 0.00821 0.83068 Y12 -4.19707 0.00004 -0.00529 -0.01106 -0.01783 -4.21490 Z12 0.95757 -0.00017 0.00034 0.03008 0.01448 0.97205 X13 3.91955 -0.00027 0.00169 -0.00152 0.00560 3.92515 Y13 -4.47053 0.00026 -0.01031 -0.04102 -0.05667 -4.52720 Z13 3.56583 -0.00076 -0.00005 0.03214 0.01133 3.57716 X14 6.76875 -0.00073 0.00265 0.00417 0.00947 6.77821 Y14 -1.82063 -0.00023 -0.00746 -0.01737 -0.02841 -1.84903 Z14 0.97856 -0.00022 0.00448 0.06536 0.04780 1.02636 X15 5.26847 -0.00045 0.00424 0.01313 0.01478 5.28325 Y15 -0.04003 -0.00049 -0.00222 0.02701 0.02606 -0.01397 Z15 -3.07289 0.00050 0.00646 0.08302 0.07158 -3.00131 X16 0.93195 0.00032 0.00449 0.01577 0.01519 0.94714 Y16 -0.94011 -0.00028 0.00111 0.04993 0.05539 -0.88472 Z16 -4.55545 0.00080 0.00451 0.06791 0.05989 -4.49556 X17 -1.91664 0.00078 0.00288 0.00991 0.01050 -1.90613 Y17 -3.60048 0.00013 -0.00041 0.02493 0.02712 -3.57336 Z17 -1.97091 0.00024 0.00069 0.03380 0.02322 -1.94769 X18 -0.43153 0.00057 0.00207 0.00116 0.00621 -0.42532 Y18 -5.35085 0.00044 -0.00692 -0.02039 -0.02956 -5.38041 Z18 2.09197 -0.00046 -0.00179 0.01625 -0.00091 2.09107 X19 -7.23166 0.00064 -0.00345 0.04105 0.04010 -7.19156 Y19 0.51021 0.00025 0.00375 0.00460 0.01026 0.52046 Z19 0.38034 0.00031 -0.00034 -0.00115 -0.00067 0.37967 X20 -5.27449 -0.00088 -0.00483 0.08820 0.09102 -5.18347 Y20 0.96141 -0.00035 -0.01356 -0.04078 -0.05682 0.90458 Z20 3.84667 -0.00119 0.00260 -0.01952 -0.01860 3.82807 X21 -10.34450 0.00084 0.00657 0.03761 0.04682 -10.29768 Y21 2.92323 -0.00053 0.01834 0.01857 0.04039 2.96362 Z21 -0.17567 0.00034 0.00359 0.07364 0.08520 -0.09048 X22 1.36370 -0.00117 -0.01100 0.01521 0.00353 1.36724 Y22 5.85687 -0.00024 0.01372 0.02587 0.04228 5.89915 Z22 -3.06801 0.00084 -0.00151 0.00504 -0.00230 -3.07031 X23 -3.79975 0.00086 -0.01600 0.02838 0.01861 -3.78114 Y23 7.73697 -0.00129 -0.00089 -0.00351 -0.00459 7.73237 Z23 1.21714 -0.00027 -0.00202 0.03646 0.03806 1.25520 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.193769 0.001800 NO RMS Displacement 0.052385 0.001200 NO Predicted change in Energy=-4.646482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.033975 2.779535 -0.598520 2 17 0 -4.021848 -1.691409 -0.525546 3 17 0 -2.202859 1.143187 -1.398367 4 17 0 0.324754 1.265605 1.533525 5 6 0 1.842469 1.857360 1.388174 6 7 0 2.905187 2.302124 1.300526 7 6 0 1.732266 -1.976848 0.955642 8 6 0 2.581165 -1.181168 0.197209 9 6 0 2.136974 -0.634740 -1.000714 10 6 0 0.846192 -0.891157 -1.443140 11 6 0 -0.001846 -1.690075 -0.686203 12 6 0 0.439578 -2.230430 0.514388 13 1 0 2.077101 -2.395694 1.892949 14 1 0 3.586875 -0.978466 0.543128 15 1 0 2.795775 -0.007393 -1.588223 16 1 0 0.501207 -0.468175 -2.378946 17 1 0 -1.008681 -1.890939 -1.030672 18 1 0 -0.225071 -2.847192 1.106544 19 13 0 -3.805609 0.275418 0.200914 20 17 0 -2.742974 0.478683 2.025726 21 17 0 -5.449297 1.568282 -0.047878 22 17 0 0.723510 3.121697 -1.624741 23 17 0 -2.000892 4.091797 0.664225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.377922 0.000000 3 Cl 2.164181 3.479292 0.000000 4 Cl 2.946820 5.645942 3.872958 0.000000 5 C 3.615424 7.116621 4.963822 1.635469 0.000000 6 N 4.399010 8.201625 5.892308 2.790572 1.155364 7 C 5.717577 5.948548 5.546277 3.581695 3.860101 8 C 5.421216 6.662019 5.552960 3.586618 3.346150 9 C 4.676960 6.266851 4.706730 3.649359 3.464690 10 C 4.209796 5.017987 3.665688 3.712688 4.069797 11 C 4.588071 4.023212 3.657733 3.710783 4.504313 12 C 5.339445 4.612627 4.692802 3.643362 4.409266 13 H 6.532167 6.598661 6.455579 4.074925 4.289326 14 H 6.064502 7.716412 6.464660 4.081443 3.434962 15 H 4.838746 7.102477 5.132857 4.179927 3.639373 16 H 4.009279 5.038792 3.296968 4.283055 4.625828 17 H 4.690493 3.061722 3.281338 4.279828 5.294300 18 H 5.934781 4.291279 5.109731 4.171298 5.146537 19 Al 3.819902 2.107821 2.424775 4.451542 5.984389 20 Cl 3.886035 3.585221 3.529548 3.205068 4.830478 21 Cl 4.611443 3.590454 3.541735 5.994340 7.437450 22 Cl 2.063724 6.847820 3.539687 3.684932 3.453733 23 Cl 2.061913 6.240616 3.604078 3.761870 4.504246 6 7 8 9 10 6 N 0.000000 7 C 4.450201 0.000000 8 C 3.668190 1.388868 0.000000 9 C 3.809334 2.406734 1.389571 0.000000 10 C 4.686598 2.778130 2.405199 1.388384 0.000000 11 C 5.323118 2.405211 2.776931 2.405660 1.389385 12 C 5.219318 1.389263 2.405815 2.779013 2.406429 13 H 4.806889 1.083000 2.145854 3.387894 3.861122 14 H 3.435203 2.146278 1.082682 2.145648 3.385886 15 H 3.700097 3.388370 2.147458 1.082936 2.145452 16 H 5.195400 3.861486 3.386910 2.145461 1.083357 17 H 6.191496 3.386091 3.859852 3.387341 2.147149 18 H 6.029229 2.147426 3.387844 3.861960 3.387413 19 Al 7.095877 6.025809 6.550766 6.130791 5.069819 20 Cl 5.979345 5.215601 5.868989 5.849183 5.176061 21 Cl 8.494357 8.071545 8.491634 7.956928 6.901360 22 Cl 3.740133 5.802682 5.028421 4.061786 4.018833 23 Cl 5.260933 7.130907 7.001250 6.498777 6.113648 11 12 13 14 15 11 C 0.000000 12 C 1.388617 0.000000 13 H 3.387026 2.146911 0.000000 14 H 3.859606 3.387287 2.471835 0.000000 15 H 3.386996 3.861933 4.282410 2.472141 0.000000 16 H 2.147436 3.388322 4.944478 4.280217 2.470345 17 H 1.082923 2.144742 4.280700 4.942528 4.281646 18 H 2.145389 1.082961 2.474324 4.282582 4.944870 19 Al 4.372500 4.939550 6.678630 7.505875 6.845383 20 Cl 4.424010 4.444331 5.613626 6.662460 6.631338 21 Cl 6.379583 7.030306 8.725055 9.406785 8.534437 22 Cl 4.955819 5.770766 6.681912 5.450674 3.753241 23 Cl 6.264973 6.778561 7.760626 7.546215 6.699619 16 17 18 19 20 16 H 0.000000 17 H 2.474240 0.000000 18 H 4.282038 2.469040 0.000000 19 Al 5.075163 3.746026 4.836436 0.000000 20 Cl 5.551792 4.238449 4.271555 2.121427 0.000000 21 Cl 6.707424 5.714119 6.936976 2.105968 3.579280 22 Cl 3.674972 5.336658 6.632296 5.652189 5.685767 23 Cl 6.026170 6.296847 7.176263 4.246929 3.931788 21 22 23 21 Cl 0.000000 22 Cl 6.557677 0.000000 23 Cl 4.332056 3.688201 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.048770 -1.911036 -0.640425 2 17 0 2.698473 2.711814 -0.577497 3 17 0 1.045248 -0.224831 -1.442619 4 17 0 -1.519352 -0.445924 1.451124 5 6 0 -3.001336 -1.118566 1.289766 6 7 0 -4.037663 -1.619758 1.191291 7 6 0 -3.085808 2.710770 0.810780 8 6 0 -3.879392 1.862569 0.049376 9 6 0 -3.387858 1.326290 -1.134561 10 6 0 -2.105372 1.645208 -1.560155 11 6 0 -1.312794 2.496580 -0.800301 12 6 0 -1.801290 3.026973 0.386422 13 1 0 -3.467234 3.121832 1.737295 14 1 0 -4.878504 1.611187 0.382216 15 1 0 -4.003231 0.658210 -1.724252 16 1 0 -1.723604 1.230042 -2.485115 17 1 0 -0.312485 2.746203 -1.131652 18 1 0 -1.179596 3.684846 0.980983 19 13 0 2.574208 0.744992 0.170222 20 17 0 1.494458 0.507424 1.980788 21 17 0 4.287356 -0.462219 -0.036822 22 17 0 -1.769084 -2.357447 -1.689328 23 17 0 0.965295 -3.155547 0.653540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2618397 0.1747301 0.1349275 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2517.4089087493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2517.3867399966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26433 LenP2D= 58408. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.29D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999959 0.007429 -0.001796 -0.004848 Ang= 1.04 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 19568748. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2540 2338. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2540 2338. Error on total polarization charges = 0.01913 SCF Done: E(RwB97XD) = -4031.88189386 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80795-101.75080-101.71118-101.71095-101.69183 Alpha occ. eigenvalues -- -101.68572-101.68419 -56.28762 -56.25236 -14.47952 Alpha occ. eigenvalues -- -10.40507 -10.29388 -10.29357 -10.29346 -10.29299 Alpha occ. eigenvalues -- -10.29282 -10.29256 -9.69101 -9.63838 -9.59834 Alpha occ. eigenvalues -- -9.59809 -9.57932 -9.57314 -9.57162 -7.43850 Alpha occ. eigenvalues -- -7.42895 -7.42777 -7.38110 -7.37861 -7.37699 Alpha occ. eigenvalues -- -7.34155 -7.34132 -7.33775 -7.33744 -7.33732 Alpha occ. eigenvalues -- -7.33711 -7.32214 -7.31896 -7.31847 -7.31608 Alpha occ. eigenvalues -- -7.31458 -7.31257 -7.31236 -7.31103 -7.31086 Alpha occ. eigenvalues -- -4.35497 -4.31917 -2.89726 -2.89334 -2.89182 Alpha occ. eigenvalues -- -2.86062 -2.85753 -2.85728 -1.08468 -1.02477 Alpha occ. eigenvalues -- -0.98290 -0.96597 -0.94339 -0.93462 -0.92633 Alpha occ. eigenvalues -- -0.91222 -0.90816 -0.85312 -0.85302 -0.70291 Alpha occ. eigenvalues -- -0.70281 -0.68986 -0.62214 -0.59092 -0.56561 Alpha occ. eigenvalues -- -0.55254 -0.55138 -0.54702 -0.54131 -0.51461 Alpha occ. eigenvalues -- -0.51334 -0.51157 -0.50704 -0.50241 -0.49303 Alpha occ. eigenvalues -- -0.48258 -0.47168 -0.46872 -0.46450 -0.45208 Alpha occ. eigenvalues -- -0.44744 -0.44312 -0.43807 -0.43352 -0.43267 Alpha occ. eigenvalues -- -0.43106 -0.42973 -0.42758 -0.42486 -0.42288 Alpha occ. eigenvalues -- -0.41530 -0.41130 -0.40145 -0.34067 -0.34009 Alpha virt. eigenvalues -- -0.00057 0.02703 0.03638 0.04661 0.05262 Alpha virt. eigenvalues -- 0.06303 0.06447 0.06520 0.08607 0.10051 Alpha virt. eigenvalues -- 0.10451 0.12231 0.12465 0.13914 0.14671 Alpha virt. eigenvalues -- 0.15351 0.15878 0.17065 0.17583 0.17859 Alpha virt. eigenvalues -- 0.18682 0.19277 0.19494 0.20196 0.20341 Alpha virt. eigenvalues -- 0.21167 0.21510 0.22441 0.22707 0.23545 Alpha virt. eigenvalues -- 0.24099 0.24809 0.25623 0.25963 0.27409 Alpha virt. eigenvalues -- 0.27972 0.28270 0.28703 0.28918 0.29426 Alpha virt. eigenvalues -- 0.29487 0.29866 0.30278 0.31006 0.31168 Alpha virt. eigenvalues -- 0.31304 0.31786 0.32886 0.33642 0.34087 Alpha virt. eigenvalues -- 0.34487 0.34540 0.34849 0.36645 0.37943 Alpha virt. eigenvalues -- 0.38708 0.39102 0.39596 0.40217 0.40333 Alpha virt. eigenvalues -- 0.40590 0.40805 0.41611 0.41966 0.42058 Alpha virt. eigenvalues -- 0.42488 0.43011 0.43116 0.44002 0.44688 Alpha virt. eigenvalues -- 0.44998 0.45694 0.46030 0.46201 0.46777 Alpha virt. eigenvalues -- 0.48029 0.48444 0.48600 0.49096 0.49406 Alpha virt. eigenvalues -- 0.49863 0.50050 0.50057 0.50443 0.51048 Alpha virt. eigenvalues -- 0.51934 0.52458 0.52652 0.53146 0.53944 Alpha virt. eigenvalues -- 0.54317 0.54507 0.54841 0.55651 0.56381 Alpha virt. eigenvalues -- 0.57032 0.57207 0.57669 0.57898 0.58459 Alpha virt. eigenvalues -- 0.59025 0.59266 0.59630 0.59869 0.60914 Alpha virt. eigenvalues -- 0.61841 0.62063 0.62664 0.63759 0.64069 Alpha virt. eigenvalues -- 0.65078 0.65870 0.66269 0.66393 0.67256 Alpha virt. eigenvalues -- 0.68167 0.68874 0.69229 0.69892 0.70040 Alpha virt. eigenvalues -- 0.71665 0.72223 0.73269 0.73433 0.73980 Alpha virt. eigenvalues -- 0.74935 0.75699 0.75734 0.76268 0.77181 Alpha virt. eigenvalues -- 0.77815 0.77914 0.78642 0.80160 0.81161 Alpha virt. eigenvalues -- 0.81884 0.82628 0.83229 0.83462 0.84066 Alpha virt. eigenvalues -- 0.84633 0.85366 0.85871 0.86818 0.87635 Alpha virt. eigenvalues -- 0.88233 0.88431 0.88976 0.89477 0.90180 Alpha virt. eigenvalues -- 0.91056 0.92232 0.92949 0.93537 0.94022 Alpha virt. eigenvalues -- 0.94613 0.96569 0.98173 0.99684 1.01249 Alpha virt. eigenvalues -- 1.02807 1.04101 1.05068 1.05408 1.06163 Alpha virt. eigenvalues -- 1.07955 1.08111 1.08800 1.09588 1.10090 Alpha virt. eigenvalues -- 1.10540 1.11213 1.12264 1.12835 1.13559 Alpha virt. eigenvalues -- 1.14018 1.14671 1.15845 1.16451 1.16879 Alpha virt. eigenvalues -- 1.17017 1.17443 1.17772 1.18089 1.18323 Alpha virt. eigenvalues -- 1.18747 1.19169 1.19772 1.20537 1.20921 Alpha virt. eigenvalues -- 1.22398 1.24079 1.24885 1.26273 1.26708 Alpha virt. eigenvalues -- 1.27433 1.28379 1.28772 1.29249 1.30908 Alpha virt. eigenvalues -- 1.31547 1.33768 1.34385 1.35174 1.36050 Alpha virt. eigenvalues -- 1.37837 1.38265 1.40850 1.42258 1.43217 Alpha virt. eigenvalues -- 1.44054 1.44721 1.45656 1.48099 1.51658 Alpha virt. eigenvalues -- 1.53877 1.56147 1.57018 1.58267 1.59013 Alpha virt. eigenvalues -- 1.63085 1.64846 1.65787 1.66200 1.66913 Alpha virt. eigenvalues -- 1.68466 1.68857 1.69941 1.71165 1.72697 Alpha virt. eigenvalues -- 1.75933 1.77693 1.79205 1.80970 1.82260 Alpha virt. eigenvalues -- 1.82639 1.83135 1.83393 1.84215 1.84323 Alpha virt. eigenvalues -- 1.85573 1.85855 1.86476 1.86659 1.87163 Alpha virt. eigenvalues -- 1.87708 1.87842 1.88963 1.89348 1.89662 Alpha virt. eigenvalues -- 1.90055 1.90958 1.91737 1.92857 1.93091 Alpha virt. eigenvalues -- 1.93934 1.94472 1.95268 1.95650 1.95973 Alpha virt. eigenvalues -- 1.96368 1.96800 1.97653 1.98814 1.99289 Alpha virt. eigenvalues -- 1.99682 2.00600 2.01076 2.01877 2.02435 Alpha virt. eigenvalues -- 2.02948 2.03557 2.04507 2.04894 2.05860 Alpha virt. eigenvalues -- 2.06666 2.07461 2.08148 2.08487 2.08688 Alpha virt. eigenvalues -- 2.09186 2.09465 2.10040 2.11853 2.12375 Alpha virt. eigenvalues -- 2.12501 2.13478 2.13944 2.14285 2.14722 Alpha virt. eigenvalues -- 2.14965 2.15158 2.15492 2.15995 2.16319 Alpha virt. eigenvalues -- 2.16840 2.16975 2.17197 2.17365 2.17909 Alpha virt. eigenvalues -- 2.17989 2.18292 2.19556 2.19717 2.21561 Alpha virt. eigenvalues -- 2.22017 2.22660 2.23986 2.25436 2.25977 Alpha virt. eigenvalues -- 2.26965 2.27252 2.28807 2.29447 2.30023 Alpha virt. eigenvalues -- 2.30852 2.31512 2.32070 2.32259 2.32960 Alpha virt. eigenvalues -- 2.33445 2.34197 2.34884 2.35636 2.35908 Alpha virt. eigenvalues -- 2.36748 2.36878 2.37142 2.37805 2.38222 Alpha virt. eigenvalues -- 2.38771 2.39174 2.39749 2.39992 2.41320 Alpha virt. eigenvalues -- 2.42479 2.43205 2.43559 2.44922 2.45622 Alpha virt. eigenvalues -- 2.45894 2.45903 2.46639 2.46997 2.47987 Alpha virt. eigenvalues -- 2.49362 2.49737 2.50499 2.50855 2.52677 Alpha virt. eigenvalues -- 2.53462 2.55260 2.57917 2.58419 2.58968 Alpha virt. eigenvalues -- 2.59562 2.60461 2.61115 2.63370 2.66641 Alpha virt. eigenvalues -- 2.67404 2.69152 2.70090 2.71089 2.72294 Alpha virt. eigenvalues -- 2.73858 2.74306 2.78287 2.78355 2.78792 Alpha virt. eigenvalues -- 2.81252 2.82074 2.82931 2.84762 2.85100 Alpha virt. eigenvalues -- 2.86370 2.87422 2.90026 2.90464 2.90810 Alpha virt. eigenvalues -- 2.91576 2.92240 2.93445 2.94111 2.96670 Alpha virt. eigenvalues -- 2.96972 3.00654 3.01197 3.02188 3.04286 Alpha virt. eigenvalues -- 3.05176 3.06082 3.06685 3.10072 3.12094 Alpha virt. eigenvalues -- 3.13348 3.14113 3.14551 3.14740 3.14854 Alpha virt. eigenvalues -- 3.15270 3.15653 3.16835 3.21661 3.21766 Alpha virt. eigenvalues -- 3.23422 3.24914 3.26619 3.27205 3.27982 Alpha virt. eigenvalues -- 3.30079 3.31538 3.31753 3.33265 3.34389 Alpha virt. eigenvalues -- 3.36553 3.37795 3.39164 3.39672 3.40023 Alpha virt. eigenvalues -- 3.40047 3.40985 3.42453 3.42631 3.44213 Alpha virt. eigenvalues -- 3.49421 3.49788 3.49861 3.50134 3.53691 Alpha virt. eigenvalues -- 3.59142 3.59370 3.63068 3.64262 3.65540 Alpha virt. eigenvalues -- 3.68093 3.69563 3.69987 3.70178 3.76939 Alpha virt. eigenvalues -- 3.78153 3.82343 3.84778 3.85016 3.85443 Alpha virt. eigenvalues -- 3.85831 3.85937 3.86346 3.86404 3.89029 Alpha virt. eigenvalues -- 3.90866 3.91748 3.94201 3.95203 3.96797 Alpha virt. eigenvalues -- 3.97224 3.97376 3.98295 3.99716 4.00724 Alpha virt. eigenvalues -- 4.02253 4.02354 4.03751 4.07406 4.07843 Alpha virt. eigenvalues -- 4.15343 4.18714 4.19043 4.23946 4.24570 Alpha virt. eigenvalues -- 4.25367 4.30004 4.32082 4.32308 4.33192 Alpha virt. eigenvalues -- 4.35851 4.36022 4.40369 4.40672 4.40942 Alpha virt. eigenvalues -- 4.41348 4.41677 4.50819 4.53684 4.54241 Alpha virt. eigenvalues -- 4.57142 4.57400 4.63452 4.66525 4.67045 Alpha virt. eigenvalues -- 4.68979 4.74011 4.74361 4.75312 4.76317 Alpha virt. eigenvalues -- 4.81588 4.84529 4.85070 4.85790 4.86370 Alpha virt. eigenvalues -- 4.86562 4.90613 4.96095 5.07424 5.07665 Alpha virt. eigenvalues -- 5.10035 5.10852 5.14601 5.22084 5.22757 Alpha virt. eigenvalues -- 5.30057 5.30631 5.31363 5.44568 5.45253 Alpha virt. eigenvalues -- 5.51518 5.53127 5.55178 5.63242 5.63708 Alpha virt. eigenvalues -- 5.65376 5.65802 5.67827 5.86957 5.87100 Alpha virt. eigenvalues -- 5.91341 5.91704 6.25981 6.26129 6.31946 Alpha virt. eigenvalues -- 6.89153 7.87224 7.95559 8.09770 8.12224 Alpha virt. eigenvalues -- 8.13217 8.14118 8.14285 8.14611 8.14829 Alpha virt. eigenvalues -- 8.15676 8.15971 8.17219 8.17534 8.18710 Alpha virt. eigenvalues -- 8.18856 8.20110 8.20355 8.20809 8.21897 Alpha virt. eigenvalues -- 8.23098 8.23999 8.25075 8.25673 8.26982 Alpha virt. eigenvalues -- 8.27378 8.27994 8.29784 8.30164 8.30230 Alpha virt. eigenvalues -- 8.30988 8.32035 8.33695 8.33922 8.35540 Alpha virt. eigenvalues -- 8.38013 8.42892 8.48011 9.31847 9.48333 Alpha virt. eigenvalues -- 9.50507 9.52138 9.55287 9.55901 10.81680 Alpha virt. eigenvalues -- 10.82945 10.83488 10.84753 10.86289 10.86705 Alpha virt. eigenvalues -- 10.88459 10.88892 10.89194 10.90182 10.91655 Alpha virt. eigenvalues -- 10.92687 10.95154 11.00446 11.12878 11.16450 Alpha virt. eigenvalues -- 11.23143 11.24901 11.26284 11.26764 11.45774 Alpha virt. eigenvalues -- 22.61705 22.74724 23.28034 23.28936 23.38846 Alpha virt. eigenvalues -- 23.39449 24.25072 24.96336 25.01588 25.04270 Alpha virt. eigenvalues -- 25.09177 25.25867 25.49523 26.57548 32.26342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.968802 -0.000553 0.356559 0.088658 -0.001251 -0.001125 2 Cl -0.000553 16.836528 -0.014532 -0.000007 -0.000001 -0.000000 3 Cl 0.356559 -0.014532 16.620720 -0.003318 0.000231 0.000001 4 Cl 0.088658 -0.000007 -0.003318 16.479323 0.357769 -0.044716 5 C -0.001251 -0.000001 0.000231 0.357769 4.816311 0.843035 6 N -0.001125 -0.000000 0.000001 -0.044716 0.843035 6.257342 7 C 0.000249 0.000091 0.000036 0.007167 -0.002651 -0.000768 8 C -0.000619 -0.000001 0.000095 -0.006251 0.003628 -0.002953 9 C 0.000192 0.000004 -0.000694 0.004517 0.001532 -0.001930 10 C 0.002328 -0.000267 -0.003960 -0.009021 -0.000070 -0.000130 11 C 0.000210 -0.009294 -0.003008 0.004115 -0.000427 0.000054 12 C -0.000202 0.001044 0.000661 -0.012690 0.000100 0.000131 13 H 0.000008 -0.000001 0.000000 0.000458 -0.000012 -0.000011 14 H 0.000007 -0.000000 0.000000 -0.000252 0.000045 0.000885 15 H 0.000147 0.000000 -0.000002 -0.000129 0.000552 0.000462 16 H 0.000039 -0.000008 -0.000121 0.000044 -0.000091 -0.000004 17 H -0.000209 0.009826 -0.000488 0.000041 -0.000015 -0.000000 18 H -0.000011 0.000980 0.000001 -0.000397 0.000014 0.000001 19 Al 0.005704 0.463872 0.193604 -0.001034 0.000128 -0.000004 20 Cl 0.011044 -0.015438 -0.017821 -0.001335 0.000568 -0.000018 21 Cl 0.001532 -0.015330 -0.015153 0.000007 0.000000 -0.000000 22 Cl 0.499273 -0.000001 -0.012473 -0.008245 0.005202 -0.003061 23 Cl 0.504160 -0.000006 -0.012778 -0.006510 0.000812 0.000002 7 8 9 10 11 12 1 Al 0.000249 -0.000619 0.000192 0.002328 0.000210 -0.000202 2 Cl 0.000091 -0.000001 0.000004 -0.000267 -0.009294 0.001044 3 Cl 0.000036 0.000095 -0.000694 -0.003960 -0.003008 0.000661 4 Cl 0.007167 -0.006251 0.004517 -0.009021 0.004115 -0.012690 5 C -0.002651 0.003628 0.001532 -0.000070 -0.000427 0.000100 6 N -0.000768 -0.002953 -0.001930 -0.000130 0.000054 0.000131 7 C 4.963610 0.418033 -0.046088 -0.038395 -0.032454 0.445861 8 C 0.418033 5.101223 0.389034 -0.010877 -0.058496 -0.018507 9 C -0.046088 0.389034 5.039046 0.391092 -0.025063 -0.033119 10 C -0.038395 -0.010877 0.391092 5.132213 0.378606 -0.022497 11 C -0.032454 -0.058496 -0.025063 0.378606 5.072001 0.426710 12 C 0.445861 -0.018507 -0.033119 -0.022497 0.426710 4.984439 13 H 0.450449 -0.041921 0.008366 -0.003453 0.009361 -0.042144 14 H -0.039990 0.456747 -0.046412 0.009027 -0.003577 0.008733 15 H 0.008665 -0.043199 0.457463 -0.046703 0.009637 -0.003486 16 H -0.002066 0.006453 -0.032064 0.444994 -0.039727 0.005797 17 H 0.003348 -0.001254 0.003512 -0.032417 0.424441 -0.026242 18 H -0.036145 0.007983 -0.002994 0.008755 -0.042142 0.446287 19 Al -0.000121 0.000059 -0.000218 0.000037 0.000449 0.000995 20 Cl -0.000443 0.000058 -0.000018 -0.000346 -0.000312 0.001059 21 Cl -0.000000 0.000000 -0.000000 0.000012 -0.000042 -0.000000 22 Cl 0.000246 -0.001216 -0.001930 -0.001969 0.000070 -0.000057 23 Cl 0.000002 0.000002 0.000004 -0.000033 -0.000004 0.000002 13 14 15 16 17 18 1 Al 0.000008 0.000007 0.000147 0.000039 -0.000209 -0.000011 2 Cl -0.000001 -0.000000 0.000000 -0.000008 0.009826 0.000980 3 Cl 0.000000 0.000000 -0.000002 -0.000121 -0.000488 0.000001 4 Cl 0.000458 -0.000252 -0.000129 0.000044 0.000041 -0.000397 5 C -0.000012 0.000045 0.000552 -0.000091 -0.000015 0.000014 6 N -0.000011 0.000885 0.000462 -0.000004 -0.000000 0.000001 7 C 0.450449 -0.039990 0.008665 -0.002066 0.003348 -0.036145 8 C -0.041921 0.456747 -0.043199 0.006453 -0.001254 0.007983 9 C 0.008366 -0.046412 0.457463 -0.032064 0.003512 -0.002994 10 C -0.003453 0.009027 -0.046703 0.444994 -0.032417 0.008755 11 C 0.009361 -0.003577 0.009637 -0.039727 0.424441 -0.042142 12 C -0.042144 0.008733 -0.003486 0.005797 -0.026242 0.446287 13 H 0.486438 -0.004528 -0.000089 0.000028 -0.000111 -0.004551 14 H -0.004528 0.478386 -0.004358 -0.000093 0.000034 -0.000101 15 H -0.000089 -0.004358 0.481152 -0.003880 -0.000122 0.000022 16 H 0.000028 -0.000093 -0.003880 0.468756 -0.002611 -0.000087 17 H -0.000111 0.000034 -0.000122 -0.002611 0.473894 -0.004107 18 H -0.004551 -0.000101 0.000022 -0.000087 -0.004107 0.487911 19 Al -0.000005 0.000001 -0.000003 0.000067 0.000280 0.000289 20 Cl -0.000009 0.000001 0.000000 -0.000006 -0.000601 0.000329 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000013 0.000000 22 Cl 0.000001 -0.000018 0.001753 0.001087 -0.000031 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.005704 0.011044 0.001532 0.499273 0.504160 2 Cl 0.463872 -0.015438 -0.015330 -0.000001 -0.000006 3 Cl 0.193604 -0.017821 -0.015153 -0.012473 -0.012778 4 Cl -0.001034 -0.001335 0.000007 -0.008245 -0.006510 5 C 0.000128 0.000568 0.000000 0.005202 0.000812 6 N -0.000004 -0.000018 -0.000000 -0.003061 0.000002 7 C -0.000121 -0.000443 -0.000000 0.000246 0.000002 8 C 0.000059 0.000058 0.000000 -0.001216 0.000002 9 C -0.000218 -0.000018 -0.000000 -0.001930 0.000004 10 C 0.000037 -0.000346 0.000012 -0.001969 -0.000033 11 C 0.000449 -0.000312 -0.000042 0.000070 -0.000004 12 C 0.000995 0.001059 -0.000000 -0.000057 0.000002 13 H -0.000005 -0.000009 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000018 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001753 0.000001 16 H 0.000067 -0.000006 0.000001 0.001087 -0.000000 17 H 0.000280 -0.000601 0.000013 -0.000031 0.000000 18 H 0.000289 0.000329 0.000000 -0.000000 0.000000 19 Al 10.898363 0.433465 0.469103 0.000036 0.002495 20 Cl 0.433465 16.885373 -0.015432 -0.000016 -0.004164 21 Cl 0.469103 -0.015432 16.836438 -0.000003 -0.000546 22 Cl 0.000036 -0.000016 -0.000003 16.682467 -0.010817 23 Cl 0.002495 -0.004164 -0.000546 -0.010817 16.674552 Mulliken charges: 1 1 Al 0.565055 2 Cl -0.256906 3 Cl -0.087560 4 Cl 0.151805 5 C -0.025411 6 N -0.047194 7 C -0.098637 8 C -0.198021 9 C -0.104233 10 C -0.196927 11 C -0.111106 12 C -0.162872 13 H 0.141727 14 H 0.145462 15 H 0.142117 16 H 0.153491 17 H 0.152817 18 H 0.137963 19 Al 0.532439 20 Cl -0.275937 21 Cl -0.260599 22 Cl -0.150299 23 Cl -0.147174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.565055 2 Cl -0.256906 3 Cl -0.087560 4 Cl 0.151805 5 C -0.025411 6 N -0.047194 7 C 0.043090 8 C -0.052559 9 C 0.037884 10 C -0.043436 11 C 0.041711 12 C -0.024909 19 Al 0.532439 20 Cl -0.275937 21 Cl -0.260599 22 Cl -0.150299 23 Cl -0.147174 Electronic spatial extent (au): = 8076.3142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2271 Y= -1.0570 Z= -1.2190 Tot= 2.7501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.7553 YY= -166.2926 ZZ= -153.8200 XY= -9.1430 XZ= -2.9434 YZ= 8.0901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7993 YY= 2.6633 ZZ= 15.1359 XY= -9.1430 XZ= -2.9434 YZ= 8.0901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2594 YYY= -34.2566 ZZZ= -4.0145 XYY= 21.2974 XXY= 23.6088 XXZ= -3.5171 XZZ= 0.0614 YZZ= -8.3186 YYZ= 10.1479 XYZ= -12.7316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6380.8904 YYYY= -3576.1218 ZZZZ= -1380.2052 XXXY= -145.0223 XXXZ= 83.4703 YYYX= 4.0733 YYYZ= 88.1865 ZZZX= -22.8034 ZZZY= 19.4998 XXYY= -1710.7144 XXZZ= -1207.7509 YYZZ= -803.9750 XXYZ= 106.2929 YYXZ= -30.1599 ZZXY= -8.2458 N-N= 2.517386739997D+03 E-N=-1.460715766423D+04 KE= 4.024744721916D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26433 LenP2D= 58408. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000634046 0.000119546 -0.000657969 2 17 0.000245488 0.001786543 0.000525248 3 17 0.000081199 -0.000004008 0.000650794 4 17 0.003362816 0.002081327 -0.000201127 5 6 0.013424913 0.006936288 -0.000661631 6 7 -0.015762266 -0.007458851 0.001619697 7 6 0.000144693 -0.000062221 0.000047714 8 6 0.000057622 -0.000027055 -0.000016236 9 6 0.000197244 -0.000173686 -0.000194756 10 6 -0.000034179 -0.000171227 -0.000364597 11 6 -0.000034889 -0.000130096 0.000134631 12 6 -0.000197336 -0.000146723 -0.000212798 13 1 -0.000212880 0.000201908 -0.000623105 14 1 -0.000460084 -0.000194410 -0.000144959 15 1 -0.000319319 -0.000414824 0.000411362 16 1 0.000281514 -0.000299991 0.000669214 17 1 0.000517456 0.000019807 0.000161658 18 1 0.000414153 0.000328146 -0.000351564 19 13 0.000202580 0.000175701 0.000099566 20 17 -0.001770729 -0.000611668 -0.001328557 21 17 0.001162025 -0.000852097 0.000388297 22 17 -0.001376349 -0.000097215 0.000441503 23 17 0.000710372 -0.001005193 -0.000392384 ------------------------------------------------------------------- Cartesian Forces: Max 0.015762266 RMS 0.002874855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 2 4 6 5 ITU= 0 1 0 -1 1 0 Eigenvalues --- -0.00224 -0.00029 -0.00000 -0.00000 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00020 0.00049 Eigenvalues --- 0.00226 0.00353 0.00533 0.00648 0.01584 Eigenvalues --- 0.01586 0.02369 0.02764 0.03249 0.03291 Eigenvalues --- 0.04577 0.05324 0.06474 0.06773 0.06774 Eigenvalues --- 0.06892 0.07043 0.07075 0.07105 0.07618 Eigenvalues --- 0.09501 0.09508 0.09515 0.10212 0.12679 Eigenvalues --- 0.12746 0.16213 0.18242 0.20381 0.22977 Eigenvalues --- 0.26757 0.29747 0.29762 0.30954 0.33747 Eigenvalues --- 0.42358 0.43219 0.43540 0.58619 0.58917 Eigenvalues --- 0.64386 0.66102 0.67267 0.67322 0.76272 Eigenvalues --- 0.99252 1.07742 1.21586 1.21668 1.46730 Eigenvalues --- 1.57560 1.57607 2.89591 RFO step: Lambda=-2.59071796D-03 EMin=-2.23717301D-03 Quartic linear search produced a step of -0.77400. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.376 B after Tr= -0.006813 0.009764 -0.006551 Rot= 1.000000 -0.000107 -0.000537 -0.000507 Ang= -0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.95393 -0.00063 -0.00599 -0.03065 -0.04997 -2.00390 Y1 5.25256 0.00012 -0.01923 -0.01410 -0.02535 5.22721 Z1 -1.13104 -0.00066 0.00123 -0.00334 -0.00541 -1.13644 X2 -7.60019 0.00025 -0.00210 -0.08181 -0.08856 -7.68875 Y2 -3.19630 0.00179 -0.02548 0.02382 0.00052 -3.19578 Z2 -0.99314 0.00053 0.04495 -0.06335 -0.01738 -1.01052 X3 -4.16280 0.00008 -0.00431 0.00295 -0.01312 -4.17592 Y3 2.16031 -0.00000 -0.02842 -0.03181 -0.05414 2.10617 Z3 -2.64253 0.00065 0.01303 0.00642 0.01782 -2.62471 X4 0.61370 0.00336 0.07838 0.01561 0.08755 0.70125 Y4 2.39165 0.00208 0.06097 0.22255 0.29339 2.68504 Z4 2.89794 -0.00020 0.08505 -0.11106 -0.03275 2.86520 X5 3.48176 0.01342 0.08470 0.04721 0.12424 3.60600 Y5 3.50990 0.00694 0.04543 0.11798 0.17627 3.68618 Z5 2.62327 -0.00066 0.11135 -0.05940 0.04230 2.66556 X6 5.49001 -0.01576 0.10127 0.08069 0.17353 5.66354 Y6 4.35038 -0.00746 -0.02374 0.01059 0.00181 4.35220 Z6 2.45764 0.00162 0.14998 -0.01481 0.12345 2.58108 X7 3.27351 0.00014 -0.00608 0.00859 0.00146 3.27497 Y7 -3.73570 -0.00006 0.02567 -0.06579 -0.02742 -3.76312 Z7 1.80590 0.00005 -0.01654 0.01752 -0.00989 1.79601 X8 4.87769 0.00006 -0.00796 0.01712 0.00505 4.88274 Y8 -2.23208 -0.00003 0.01388 -0.05678 -0.02826 -2.26034 Z8 0.37267 -0.00002 -0.03221 0.03572 -0.00878 0.36390 X9 4.03830 0.00020 -0.01023 0.02529 0.00746 4.04576 Y9 -1.19949 -0.00017 -0.00998 -0.03166 -0.02736 -1.22684 Z9 -1.89107 -0.00019 -0.04265 0.04323 -0.01058 -1.90166 X10 1.59907 -0.00003 -0.01031 0.02395 0.00563 1.60470 Y10 -1.68404 -0.00017 -0.02269 -0.01270 -0.02342 -1.70746 Z10 -2.72714 -0.00036 -0.03771 0.03445 -0.01191 -2.73905 X11 -0.00349 -0.00003 -0.00835 0.01391 0.00062 -0.00287 Y11 -3.19378 -0.00013 -0.01052 -0.01841 -0.01889 -3.21267 Z11 -1.29674 0.00013 -0.02177 0.01827 -0.01074 -1.30748 X12 0.83068 -0.00020 -0.00635 0.00728 -0.00054 0.83014 Y12 -4.21490 -0.00015 0.01380 -0.04658 -0.02237 -4.23728 Z12 0.97205 -0.00021 -0.01121 0.00897 -0.01059 0.96147 X13 3.92515 -0.00021 -0.00434 0.00296 0.00029 3.92545 Y13 -4.52720 0.00020 0.04387 -0.08843 -0.03158 -4.55879 Z13 3.57716 -0.00062 -0.00877 0.00961 -0.01090 3.56625 X14 6.77821 -0.00046 -0.00733 0.01814 0.00703 6.78524 Y14 -1.84903 -0.00019 0.02199 -0.07304 -0.03463 -1.88366 Z14 1.02636 -0.00014 -0.03700 0.04232 -0.00893 1.01743 X15 5.28325 -0.00032 -0.01144 0.03272 0.01129 5.29454 Y15 -0.01397 -0.00041 -0.02017 -0.02753 -0.03192 -0.04589 Z15 -3.00131 0.00041 -0.05541 0.05622 -0.01145 -3.01276 X16 0.94714 0.00028 -0.01176 0.03072 0.00824 0.95538 Y16 -0.88472 -0.00030 -0.04287 0.00760 -0.02358 -0.90830 Z16 -4.49556 0.00067 -0.04636 0.04117 -0.01297 -4.50853 X17 -1.90613 0.00052 -0.00813 0.01288 -0.00051 -1.90664 Y17 -3.57336 0.00002 -0.02099 -0.00292 -0.01566 -3.58901 Z17 -1.94769 0.00016 -0.01798 0.01148 -0.01177 -1.95946 X18 -0.42532 0.00041 -0.00481 0.00185 -0.00204 -0.42736 Y18 -5.38041 0.00033 0.02288 -0.05364 -0.02187 -5.40229 Z18 2.09107 -0.00035 0.00070 -0.00491 -0.01146 2.07960 X19 -7.19156 0.00020 -0.03104 -0.01689 -0.05485 -7.24641 Y19 0.52046 0.00018 -0.00794 -0.00163 -0.00723 0.51323 Z19 0.37967 0.00010 0.00052 -0.01242 -0.01057 0.36911 X20 -5.18347 -0.00177 -0.07045 -0.01997 -0.09397 -5.27744 Y20 0.90458 -0.00061 0.04398 -0.08702 -0.03944 0.86514 Z20 3.82807 -0.00133 0.01440 -0.00236 0.01134 3.83940 X21 -10.29768 0.00116 -0.03624 0.02770 -0.01853 -10.31621 Y21 2.96362 -0.00085 -0.03126 0.06324 0.03131 2.99494 Z21 -0.09048 0.00039 -0.06594 0.01372 -0.04706 -0.13754 X22 1.36724 -0.00138 -0.00273 -0.04545 -0.06429 1.30295 Y22 5.89915 -0.00010 -0.03272 0.03565 0.01468 5.91383 Z22 -3.07031 0.00044 0.00178 -0.00372 -0.00864 -3.07895 X23 -3.78114 0.00071 -0.01440 -0.01847 -0.04602 -3.82716 Y23 7.73237 -0.00101 0.00356 -0.09406 -0.08489 7.64749 Z23 1.25520 -0.00039 -0.02946 0.08716 0.05688 1.31208 Item Value Threshold Converged? Maximum Force 0.015762 0.000450 NO RMS Force 0.002875 0.000300 NO Maximum Displacement 0.293392 0.001800 NO RMS Displacement 0.059879 0.001200 NO Predicted change in Energy=-1.041007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.060416 2.766119 -0.601381 2 17 0 -4.068711 -1.691133 -0.534745 3 17 0 -2.209803 1.114538 -1.388938 4 17 0 0.371083 1.420861 1.516196 5 6 0 1.908215 1.950640 1.410556 6 7 0 2.997015 2.303085 1.365851 7 6 0 1.733039 -1.991356 0.950407 8 6 0 2.583834 -1.196122 0.192565 9 6 0 2.140923 -0.649218 -1.006314 10 6 0 0.849172 -0.903548 -1.449440 11 6 0 -0.001519 -1.700069 -0.691886 12 6 0 0.439293 -2.242270 0.508785 13 1 0 2.077257 -2.412406 1.887179 14 1 0 3.590593 -0.996789 0.538403 15 1 0 2.801750 -0.024282 -1.594283 16 1 0 0.505567 -0.480650 -2.385811 17 1 0 -1.008951 -1.899224 -1.036902 18 1 0 -0.226148 -2.858767 1.100479 19 13 0 -3.834635 0.271592 0.195323 20 17 0 -2.792699 0.457810 2.031725 21 17 0 -5.459102 1.584853 -0.072781 22 17 0 0.689490 3.129464 -1.629313 23 17 0 -2.025245 4.046875 0.694324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.377860 0.000000 3 Cl 2.160800 3.472315 0.000000 4 Cl 2.888432 5.796779 3.898027 0.000000 5 C 3.677725 7.264320 5.049188 1.629294 0.000000 6 N 4.532895 8.336097 6.009364 2.774245 1.145295 7 C 5.731056 5.996341 5.537608 3.717293 3.972626 8 C 5.441531 6.710467 5.551510 3.673808 3.441232 9 C 4.698624 6.314073 4.710207 3.712226 3.557341 10 C 4.222817 5.063846 3.665196 3.798216 4.177025 11 C 4.590892 4.070236 3.644779 3.841181 4.625476 12 C 5.344675 4.659914 4.678378 3.799745 4.533367 13 H 6.546376 6.645214 6.446018 4.212196 4.392257 14 H 6.090194 7.765223 6.466601 4.143230 3.504053 15 H 4.867085 7.148723 5.143417 4.203767 3.705102 16 H 4.022189 5.080918 3.303273 4.342752 4.721334 17 H 4.685910 3.107666 3.263240 4.409736 5.414921 18 H 5.935627 4.336198 5.091093 4.341051 5.270868 19 Al 3.814931 2.107150 2.420851 4.555612 6.105434 20 Cl 3.906705 3.582308 3.531571 3.347052 4.971216 21 Cl 4.585112 3.588689 3.537148 6.045065 7.524058 22 Cl 2.061755 6.861247 3.538871 3.593735 3.480764 23 Cl 2.061573 6.213783 3.601756 3.648810 4.514344 6 7 8 9 10 6 N 0.000000 7 C 4.495826 0.000000 8 C 3.713727 1.389451 0.000000 9 C 3.882802 2.407584 1.390175 0.000000 10 C 4.777194 2.779175 2.406415 1.389124 0.000000 11 C 5.408394 2.406380 2.778537 2.406909 1.389968 12 C 5.285523 1.389880 2.406965 2.780088 2.407245 13 H 4.832555 1.083195 2.146551 3.388980 3.862366 14 H 3.453429 2.146956 1.083005 2.146741 3.387565 15 H 3.770564 3.389243 2.147911 1.083025 2.146310 16 H 5.294474 3.862547 3.388085 2.146117 1.083373 17 H 6.283342 3.387683 3.861872 3.388977 2.148065 18 H 6.091298 2.147868 3.388908 3.863122 3.388404 19 Al 7.222779 6.057234 6.584144 6.164343 5.101398 20 Cl 6.113036 5.258323 5.918202 5.898798 5.218720 21 Cl 8.607638 8.097103 8.514286 7.976399 6.919658 22 Cl 3.870217 5.828100 5.061470 4.095513 4.040178 23 Cl 5.358624 7.116918 6.998886 6.504031 6.112667 11 12 13 14 15 11 C 0.000000 12 C 1.389212 0.000000 13 H 3.388260 2.147520 0.000000 14 H 3.861539 3.388627 2.472520 0.000000 15 H 3.388348 3.863104 4.283527 2.473133 0.000000 16 H 2.147906 3.389157 4.945739 4.281916 2.471284 17 H 1.083337 2.145750 4.282322 4.944874 4.283401 18 H 2.146069 1.083043 2.474633 4.283737 4.946131 19 Al 4.400837 4.968322 6.709448 7.540591 6.879814 20 Cl 4.457038 4.478342 5.654689 6.715079 6.684176 21 Cl 6.399939 7.055222 8.753070 9.430557 8.552542 22 Cl 4.967963 5.787019 6.708497 5.490114 3.795917 23 Cl 6.248554 6.757346 7.744401 7.549868 6.716542 16 17 18 19 20 16 H 0.000000 17 H 2.475010 0.000000 18 H 4.283114 2.470203 0.000000 19 Al 5.105436 3.770320 4.862061 0.000000 20 Cl 5.592306 4.260732 4.295822 2.119594 0.000000 21 Cl 6.722625 5.733426 6.964633 2.106045 3.578949 22 Cl 3.693108 5.340727 6.644477 5.653710 5.715468 23 Cl 6.032473 6.275835 7.147699 4.216119 3.906279 21 22 23 21 Cl 0.000000 22 Cl 6.527925 0.000000 23 Cl 4.294342 3.689271 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.055089 -1.879256 -0.674371 2 17 0 2.776912 2.690213 -0.529100 3 17 0 1.045988 -0.181351 -1.431871 4 17 0 -1.581557 -0.599014 1.417020 5 6 0 -3.094545 -1.187142 1.277128 6 7 0 -4.167756 -1.581061 1.208232 7 6 0 -3.061991 2.760571 0.834120 8 6 0 -3.865375 1.936351 0.055783 9 6 0 -3.376628 1.411941 -1.135312 10 6 0 -2.086638 1.717681 -1.550178 11 6 0 -1.283401 2.543185 -0.772126 12 6 0 -1.769908 3.062968 0.420789 13 1 0 -3.441784 3.164121 1.764827 14 1 0 -4.870728 1.696949 0.379591 15 1 0 -4.000363 0.764494 -1.739225 16 1 0 -1.707394 1.312260 -2.480504 17 1 0 -0.277385 2.782431 -1.095099 18 1 0 -1.141316 3.702144 1.028495 19 13 0 2.603477 0.716885 0.189215 20 17 0 1.531192 0.482981 2.002548 21 17 0 4.282677 -0.531712 -0.048939 22 17 0 -1.767712 -2.305401 -1.740277 23 17 0 0.931038 -3.127333 0.637095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2609906 0.1721216 0.1334055 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2508.9299268683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2508.9082120699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26361 LenP2D= 58145. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.47D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001442 0.000493 0.000919 Ang= -0.20 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.008779 0.002265 0.005810 Ang= -1.23 deg. 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. Inv3: Mode=1 IEnd= 19922787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2561 1488. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2576 1320. Error on total polarization charges = 0.01917 SCF Done: E(RwB97XD) = -4031.88198282 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80971-101.75107-101.71073-101.71051-101.69061 Alpha occ. eigenvalues -- -101.68533-101.68382 -56.28689 -56.25147 -14.47865 Alpha occ. eigenvalues -- -10.40397 -10.29372 -10.29343 -10.29334 -10.29286 Alpha occ. eigenvalues -- -10.29271 -10.29247 -9.69308 -9.63870 -9.59797 Alpha occ. eigenvalues -- -9.59771 -9.57804 -9.57276 -9.57127 -7.44051 Alpha occ. eigenvalues -- -7.43100 -7.42987 -7.38142 -7.37891 -7.37732 Alpha occ. eigenvalues -- -7.34115 -7.34093 -7.33737 -7.33705 -7.33697 Alpha occ. eigenvalues -- -7.33674 -7.32087 -7.31767 -7.31719 -7.31570 Alpha occ. eigenvalues -- -7.31422 -7.31220 -7.31199 -7.31068 -7.31051 Alpha occ. eigenvalues -- -4.35435 -4.31834 -2.89664 -2.89274 -2.89121 Alpha occ. eigenvalues -- -2.85980 -2.85669 -2.85647 -1.08903 -1.02935 Alpha occ. eigenvalues -- -0.98345 -0.96520 -0.94335 -0.93458 -0.92546 Alpha occ. eigenvalues -- -0.91134 -0.90785 -0.85254 -0.85245 -0.70246 Alpha occ. eigenvalues -- -0.70238 -0.69309 -0.62160 -0.59148 -0.56731 Alpha occ. eigenvalues -- -0.55401 -0.55214 -0.54797 -0.54079 -0.51438 Alpha occ. eigenvalues -- -0.51297 -0.51132 -0.50709 -0.50272 -0.49326 Alpha occ. eigenvalues -- -0.48272 -0.47107 -0.46876 -0.46486 -0.45325 Alpha occ. eigenvalues -- -0.44805 -0.44184 -0.44161 -0.43401 -0.43280 Alpha occ. eigenvalues -- -0.43087 -0.42944 -0.42673 -0.42428 -0.42271 Alpha occ. eigenvalues -- -0.41464 -0.41101 -0.40092 -0.34012 -0.33970 Alpha virt. eigenvalues -- 0.00097 0.02608 0.03690 0.04786 0.05159 Alpha virt. eigenvalues -- 0.06409 0.06433 0.07181 0.08592 0.10104 Alpha virt. eigenvalues -- 0.10477 0.12224 0.12505 0.13959 0.14639 Alpha virt. eigenvalues -- 0.15314 0.15834 0.17056 0.17582 0.17742 Alpha virt. eigenvalues -- 0.18751 0.19245 0.19504 0.20129 0.20191 Alpha virt. eigenvalues -- 0.21093 0.21518 0.22409 0.22642 0.23461 Alpha virt. eigenvalues -- 0.24236 0.24720 0.25497 0.25988 0.27439 Alpha virt. eigenvalues -- 0.27872 0.28002 0.28727 0.28816 0.29347 Alpha virt. eigenvalues -- 0.29471 0.29852 0.30306 0.30982 0.31071 Alpha virt. eigenvalues -- 0.31395 0.31714 0.32796 0.33540 0.34052 Alpha virt. eigenvalues -- 0.34335 0.34466 0.34808 0.36553 0.37891 Alpha virt. eigenvalues -- 0.38629 0.39235 0.39307 0.39981 0.40263 Alpha virt. eigenvalues -- 0.40614 0.40967 0.41651 0.41953 0.42071 Alpha virt. eigenvalues -- 0.42514 0.42850 0.43158 0.43889 0.44640 Alpha virt. eigenvalues -- 0.44810 0.45343 0.46006 0.46376 0.46437 Alpha virt. eigenvalues -- 0.47996 0.48532 0.48658 0.49055 0.49492 Alpha virt. eigenvalues -- 0.49957 0.50001 0.50285 0.50623 0.50995 Alpha virt. eigenvalues -- 0.51593 0.52362 0.52556 0.53015 0.53777 Alpha virt. eigenvalues -- 0.54000 0.54247 0.54837 0.55813 0.56370 Alpha virt. eigenvalues -- 0.56930 0.57097 0.57453 0.57712 0.58359 Alpha virt. eigenvalues -- 0.58996 0.59201 0.59622 0.59767 0.60921 Alpha virt. eigenvalues -- 0.61660 0.62061 0.62534 0.63696 0.63955 Alpha virt. eigenvalues -- 0.64980 0.65990 0.66151 0.66254 0.67053 Alpha virt. eigenvalues -- 0.68110 0.68682 0.69287 0.69586 0.69885 Alpha virt. eigenvalues -- 0.71787 0.72213 0.73049 0.73103 0.73707 Alpha virt. eigenvalues -- 0.74552 0.75110 0.75437 0.76049 0.77141 Alpha virt. eigenvalues -- 0.77695 0.77812 0.78065 0.79699 0.80818 Alpha virt. eigenvalues -- 0.81572 0.82620 0.83170 0.83379 0.84268 Alpha virt. eigenvalues -- 0.84302 0.84915 0.85754 0.86677 0.87491 Alpha virt. eigenvalues -- 0.87979 0.88169 0.88854 0.89360 0.90046 Alpha virt. eigenvalues -- 0.90623 0.91608 0.92862 0.93273 0.93949 Alpha virt. eigenvalues -- 0.94852 0.96471 0.98263 0.99587 1.01360 Alpha virt. eigenvalues -- 1.02899 1.03976 1.05198 1.05353 1.06213 Alpha virt. eigenvalues -- 1.07744 1.08166 1.09152 1.09318 1.09906 Alpha virt. eigenvalues -- 1.10273 1.11238 1.11842 1.12891 1.13401 Alpha virt. eigenvalues -- 1.13848 1.14705 1.15715 1.16531 1.16815 Alpha virt. eigenvalues -- 1.17345 1.17495 1.17774 1.18179 1.18434 Alpha virt. eigenvalues -- 1.18681 1.19070 1.19914 1.20304 1.21018 Alpha virt. eigenvalues -- 1.22670 1.23673 1.25114 1.26346 1.26736 Alpha virt. eigenvalues -- 1.27035 1.28015 1.28679 1.28999 1.30919 Alpha virt. eigenvalues -- 1.31461 1.33549 1.34020 1.34954 1.35622 Alpha virt. eigenvalues -- 1.37715 1.38217 1.40274 1.42132 1.43151 Alpha virt. eigenvalues -- 1.43919 1.44696 1.45614 1.48043 1.51472 Alpha virt. eigenvalues -- 1.52968 1.55869 1.56602 1.58003 1.58831 Alpha virt. eigenvalues -- 1.62359 1.64278 1.65646 1.66191 1.67022 Alpha virt. eigenvalues -- 1.68093 1.68936 1.70424 1.70763 1.72469 Alpha virt. eigenvalues -- 1.75898 1.77797 1.79471 1.80717 1.82408 Alpha virt. eigenvalues -- 1.82866 1.83182 1.83504 1.83739 1.84458 Alpha virt. eigenvalues -- 1.85326 1.85445 1.86364 1.86445 1.86887 Alpha virt. eigenvalues -- 1.87696 1.87923 1.88392 1.89225 1.89589 Alpha virt. eigenvalues -- 1.89874 1.90698 1.91431 1.92594 1.92911 Alpha virt. eigenvalues -- 1.93822 1.94193 1.94755 1.95592 1.95969 Alpha virt. eigenvalues -- 1.96360 1.96650 1.97442 1.98182 1.99202 Alpha virt. eigenvalues -- 1.99786 2.00357 2.00928 2.01806 2.02160 Alpha virt. eigenvalues -- 2.02443 2.03370 2.04280 2.04807 2.05739 Alpha virt. eigenvalues -- 2.06424 2.07056 2.07873 2.08174 2.08553 Alpha virt. eigenvalues -- 2.08938 2.09353 2.10212 2.11678 2.12317 Alpha virt. eigenvalues -- 2.12349 2.13449 2.13719 2.14234 2.14625 Alpha virt. eigenvalues -- 2.14799 2.14973 2.15356 2.15828 2.16177 Alpha virt. eigenvalues -- 2.16647 2.16966 2.17218 2.17407 2.17826 Alpha virt. eigenvalues -- 2.17983 2.18267 2.19596 2.19857 2.21139 Alpha virt. eigenvalues -- 2.21787 2.22431 2.23337 2.25445 2.26040 Alpha virt. eigenvalues -- 2.27116 2.28173 2.28914 2.29464 2.30319 Alpha virt. eigenvalues -- 2.31001 2.31790 2.32342 2.32571 2.33114 Alpha virt. eigenvalues -- 2.33622 2.34193 2.35531 2.35698 2.35975 Alpha virt. eigenvalues -- 2.36861 2.36978 2.37129 2.37712 2.38480 Alpha virt. eigenvalues -- 2.39096 2.39345 2.39841 2.40634 2.41362 Alpha virt. eigenvalues -- 2.42562 2.42960 2.43841 2.44710 2.45505 Alpha virt. eigenvalues -- 2.45749 2.46111 2.46487 2.46717 2.48132 Alpha virt. eigenvalues -- 2.49296 2.49694 2.50614 2.51212 2.52861 Alpha virt. eigenvalues -- 2.53920 2.55198 2.57951 2.58417 2.59138 Alpha virt. eigenvalues -- 2.59768 2.60605 2.61526 2.62523 2.66696 Alpha virt. eigenvalues -- 2.67163 2.69129 2.70254 2.70693 2.71440 Alpha virt. eigenvalues -- 2.73746 2.73891 2.78002 2.78276 2.78532 Alpha virt. eigenvalues -- 2.81634 2.82196 2.83354 2.84715 2.85062 Alpha virt. eigenvalues -- 2.86110 2.87711 2.90119 2.90505 2.90757 Alpha virt. eigenvalues -- 2.91417 2.92143 2.94031 2.94218 2.96739 Alpha virt. eigenvalues -- 2.97052 3.00671 3.01121 3.01667 3.04910 Alpha virt. eigenvalues -- 3.05286 3.05996 3.06102 3.09605 3.10998 Alpha virt. eigenvalues -- 3.13206 3.13888 3.14370 3.14508 3.14662 Alpha virt. eigenvalues -- 3.14855 3.15273 3.16326 3.21362 3.21445 Alpha virt. eigenvalues -- 3.23331 3.24315 3.25449 3.26811 3.27655 Alpha virt. eigenvalues -- 3.29582 3.30898 3.31716 3.33209 3.34269 Alpha virt. eigenvalues -- 3.36765 3.37908 3.38954 3.39626 3.39920 Alpha virt. eigenvalues -- 3.39990 3.40809 3.41972 3.42303 3.44086 Alpha virt. eigenvalues -- 3.49341 3.49690 3.49768 3.50063 3.53414 Alpha virt. eigenvalues -- 3.59073 3.59270 3.63030 3.64138 3.65351 Alpha virt. eigenvalues -- 3.68037 3.69522 3.70206 3.70655 3.76894 Alpha virt. eigenvalues -- 3.78485 3.82374 3.84590 3.84879 3.85365 Alpha virt. eigenvalues -- 3.85778 3.85859 3.86207 3.86258 3.88882 Alpha virt. eigenvalues -- 3.90747 3.91387 3.93787 3.95079 3.96427 Alpha virt. eigenvalues -- 3.96734 3.97164 3.98311 3.99805 4.00323 Alpha virt. eigenvalues -- 4.02414 4.02494 4.03347 4.07168 4.07546 Alpha virt. eigenvalues -- 4.15291 4.18602 4.18931 4.23644 4.24315 Alpha virt. eigenvalues -- 4.25045 4.29854 4.31997 4.32253 4.32963 Alpha virt. eigenvalues -- 4.35666 4.35805 4.40216 4.40423 4.40673 Alpha virt. eigenvalues -- 4.41151 4.41478 4.52650 4.54614 4.55243 Alpha virt. eigenvalues -- 4.57039 4.57290 4.63486 4.67092 4.67444 Alpha virt. eigenvalues -- 4.68851 4.73899 4.74257 4.75231 4.76165 Alpha virt. eigenvalues -- 4.81119 4.84441 4.84921 4.85621 4.86323 Alpha virt. eigenvalues -- 4.86474 4.90460 4.95955 5.07389 5.07616 Alpha virt. eigenvalues -- 5.10715 5.11394 5.14481 5.21862 5.22561 Alpha virt. eigenvalues -- 5.29903 5.30457 5.31134 5.44334 5.44972 Alpha virt. eigenvalues -- 5.52850 5.53023 5.55047 5.63159 5.63615 Alpha virt. eigenvalues -- 5.66850 5.67082 5.67972 5.86760 5.86867 Alpha virt. eigenvalues -- 5.91498 5.95432 6.25718 6.25884 6.31758 Alpha virt. eigenvalues -- 6.89002 7.87468 7.96396 8.09405 8.12205 Alpha virt. eigenvalues -- 8.13023 8.13470 8.14289 8.14616 8.14739 Alpha virt. eigenvalues -- 8.15737 8.16037 8.16921 8.17408 8.18541 Alpha virt. eigenvalues -- 8.19032 8.19905 8.20098 8.21002 8.22042 Alpha virt. eigenvalues -- 8.23168 8.24149 8.24988 8.25907 8.26956 Alpha virt. eigenvalues -- 8.27420 8.27973 8.29762 8.30117 8.30175 Alpha virt. eigenvalues -- 8.31273 8.32049 8.33673 8.34136 8.35597 Alpha virt. eigenvalues -- 8.38164 8.43032 8.48104 9.33064 9.48522 Alpha virt. eigenvalues -- 9.50594 9.52188 9.55204 9.55928 10.81796 Alpha virt. eigenvalues -- 10.82803 10.83643 10.84683 10.86321 10.86472 Alpha virt. eigenvalues -- 10.88295 10.88797 10.89259 10.90323 10.91651 Alpha virt. eigenvalues -- 10.92461 10.94987 11.00644 11.13071 11.16627 Alpha virt. eigenvalues -- 11.23295 11.25065 11.26317 11.26859 11.44124 Alpha virt. eigenvalues -- 22.60946 22.72303 23.27661 23.28437 23.38329 Alpha virt. eigenvalues -- 23.38926 24.24522 24.96197 25.01611 25.04732 Alpha virt. eigenvalues -- 25.09410 25.25191 25.50043 26.63179 32.26277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.966873 -0.000569 0.358047 0.093319 -0.001890 -0.000954 2 Cl -0.000569 16.837649 -0.014742 -0.000004 -0.000000 -0.000000 3 Cl 0.358047 -0.014742 16.615744 -0.002653 0.000163 -0.000002 4 Cl 0.093319 -0.000004 -0.002653 16.468156 0.357098 -0.044553 5 C -0.001890 -0.000000 0.000163 0.357098 4.822955 0.846452 6 N -0.000954 -0.000000 -0.000002 -0.044553 0.846452 6.232495 7 C 0.000208 0.000095 -0.000027 0.005920 -0.002004 -0.000794 8 C -0.000706 -0.000002 0.000130 -0.005352 0.003655 -0.002317 9 C 0.000545 0.000005 -0.000778 0.004872 0.001550 -0.001711 10 C 0.002506 -0.000262 -0.003704 -0.008290 -0.000517 0.000039 11 C 0.000413 -0.008620 -0.003401 0.003732 -0.000300 0.000013 12 C -0.000292 0.000955 0.000948 -0.008744 0.000098 0.000129 13 H 0.000009 -0.000001 -0.000000 0.000228 -0.000020 -0.000012 14 H 0.000005 -0.000000 0.000000 -0.000196 0.000031 0.000988 15 H 0.000151 0.000000 -0.000003 -0.000098 0.000565 0.000389 16 H -0.000024 -0.000011 -0.000049 0.000023 -0.000074 -0.000004 17 H -0.000231 0.009489 -0.000713 0.000012 -0.000013 -0.000000 18 H -0.000012 0.000865 0.000007 -0.000342 0.000008 0.000001 19 Al 0.005889 0.464100 0.194154 -0.000266 0.000124 -0.000002 20 Cl 0.011994 -0.015579 -0.017649 0.000958 0.000720 -0.000009 21 Cl 0.001763 -0.015423 -0.015396 0.000006 0.000000 -0.000000 22 Cl 0.499657 -0.000001 -0.012437 -0.010670 0.005408 -0.001937 23 Cl 0.504478 -0.000006 -0.012790 -0.008616 0.000867 0.000008 7 8 9 10 11 12 1 Al 0.000208 -0.000706 0.000545 0.002506 0.000413 -0.000292 2 Cl 0.000095 -0.000002 0.000005 -0.000262 -0.008620 0.000955 3 Cl -0.000027 0.000130 -0.000778 -0.003704 -0.003401 0.000948 4 Cl 0.005920 -0.005352 0.004872 -0.008290 0.003732 -0.008744 5 C -0.002004 0.003655 0.001550 -0.000517 -0.000300 0.000098 6 N -0.000794 -0.002317 -0.001711 0.000039 0.000013 0.000129 7 C 4.953065 0.425634 -0.047328 -0.035907 -0.033781 0.453561 8 C 0.425634 5.081103 0.399417 -0.015578 -0.055414 -0.021480 9 C -0.047328 0.399417 5.030836 0.398879 -0.026683 -0.031655 10 C -0.035907 -0.015578 0.398879 5.115943 0.387703 -0.025374 11 C -0.033781 -0.055414 -0.026683 0.387703 5.052754 0.435902 12 C 0.453561 -0.021480 -0.031655 -0.025374 0.435902 4.968459 13 H 0.447841 -0.040808 0.008079 -0.003236 0.009032 -0.040876 14 H -0.039523 0.454501 -0.045393 0.008679 -0.003393 0.008519 15 H 0.008541 -0.042735 0.456057 -0.046084 0.009425 -0.003370 16 H -0.002048 0.006490 -0.032294 0.444618 -0.040013 0.005801 17 H 0.003458 -0.001207 0.003560 -0.032980 0.423513 -0.025946 18 H -0.035431 0.007741 -0.002814 0.008478 -0.041100 0.443825 19 Al -0.000112 0.000056 -0.000232 0.000060 0.000308 0.001134 20 Cl -0.000483 0.000062 -0.000051 -0.000231 -0.000539 0.001419 21 Cl -0.000000 0.000000 -0.000000 0.000010 -0.000038 0.000000 22 Cl 0.000260 -0.001239 -0.001360 -0.002301 0.000196 -0.000097 23 Cl 0.000003 0.000001 0.000005 -0.000034 -0.000001 -0.000001 13 14 15 16 17 18 1 Al 0.000009 0.000005 0.000151 -0.000024 -0.000231 -0.000012 2 Cl -0.000001 -0.000000 0.000000 -0.000011 0.009489 0.000865 3 Cl -0.000000 0.000000 -0.000003 -0.000049 -0.000713 0.000007 4 Cl 0.000228 -0.000196 -0.000098 0.000023 0.000012 -0.000342 5 C -0.000020 0.000031 0.000565 -0.000074 -0.000013 0.000008 6 N -0.000012 0.000988 0.000389 -0.000004 -0.000000 0.000001 7 C 0.447841 -0.039523 0.008541 -0.002048 0.003458 -0.035431 8 C -0.040808 0.454501 -0.042735 0.006490 -0.001207 0.007741 9 C 0.008079 -0.045393 0.456057 -0.032294 0.003560 -0.002814 10 C -0.003236 0.008679 -0.046084 0.444618 -0.032980 0.008478 11 C 0.009032 -0.003393 0.009425 -0.040013 0.423513 -0.041100 12 C -0.040876 0.008519 -0.003370 0.005801 -0.025946 0.443825 13 H 0.486774 -0.004427 -0.000094 0.000029 -0.000117 -0.004430 14 H -0.004427 0.479733 -0.004341 -0.000096 0.000035 -0.000106 15 H -0.000094 -0.004341 0.482262 -0.003869 -0.000125 0.000023 16 H 0.000029 -0.000096 -0.003869 0.469727 -0.002657 -0.000091 17 H -0.000117 0.000035 -0.000125 -0.002657 0.476696 -0.004038 18 H -0.004430 -0.000106 0.000023 -0.000091 -0.004038 0.488259 19 Al -0.000005 0.000001 -0.000003 0.000077 0.000325 0.000283 20 Cl -0.000011 0.000001 0.000000 -0.000001 -0.000599 0.000380 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000011 0.000000 22 Cl 0.000001 -0.000019 0.001683 0.001031 -0.000027 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000000 0.000001 -0.000000 19 20 21 22 23 1 Al 0.005889 0.011994 0.001763 0.499657 0.504478 2 Cl 0.464100 -0.015579 -0.015423 -0.000001 -0.000006 3 Cl 0.194154 -0.017649 -0.015396 -0.012437 -0.012790 4 Cl -0.000266 0.000958 0.000006 -0.010670 -0.008616 5 C 0.000124 0.000720 0.000000 0.005408 0.000867 6 N -0.000002 -0.000009 -0.000000 -0.001937 0.000008 7 C -0.000112 -0.000483 -0.000000 0.000260 0.000003 8 C 0.000056 0.000062 0.000000 -0.001239 0.000001 9 C -0.000232 -0.000051 -0.000000 -0.001360 0.000005 10 C 0.000060 -0.000231 0.000010 -0.002301 -0.000034 11 C 0.000308 -0.000539 -0.000038 0.000196 -0.000001 12 C 0.001134 0.001419 0.000000 -0.000097 -0.000001 13 H -0.000005 -0.000011 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000019 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001683 0.000001 16 H 0.000077 -0.000001 0.000000 0.001031 -0.000000 17 H 0.000325 -0.000599 0.000011 -0.000027 0.000001 18 H 0.000283 0.000380 0.000000 -0.000000 -0.000000 19 Al 10.897185 0.435875 0.468320 0.000038 0.002444 20 Cl 0.435875 16.880374 -0.015572 -0.000018 -0.004570 21 Cl 0.468320 -0.015572 16.839125 -0.000003 -0.000669 22 Cl 0.000038 -0.000018 -0.000003 16.685099 -0.010703 23 Cl 0.002444 -0.004570 -0.000669 -0.010703 16.677556 Mulliken charges: 1 1 Al 0.558819 2 Cl -0.257939 3 Cl -0.084851 4 Cl 0.155456 5 C -0.034878 6 N -0.028221 7 C -0.101147 8 C -0.191952 9 C -0.113502 10 C -0.192419 11 C -0.109706 12 C -0.162916 13 H 0.142042 14 H 0.145000 15 H 0.141625 16 H 0.153437 17 H 0.151555 18 H 0.138492 19 Al 0.530247 20 Cl -0.276471 21 Cl -0.262135 22 Cl -0.152561 23 Cl -0.147975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.558819 2 Cl -0.257939 3 Cl -0.084851 4 Cl 0.155456 5 C -0.034878 6 N -0.028221 7 C 0.040895 8 C -0.046952 9 C 0.028122 10 C -0.038982 11 C 0.041849 12 C -0.024424 19 Al 0.530247 20 Cl -0.276471 21 Cl -0.262135 22 Cl -0.152561 23 Cl -0.147975 Electronic spatial extent (au): = 8160.9888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3692 Y= -1.3134 Z= -1.3315 Tot= 3.0184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.9321 YY= -166.0693 ZZ= -153.8456 XY= -8.4365 XZ= -3.0044 YZ= 7.5189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6498 YY= 3.2130 ZZ= 15.4367 XY= -8.4365 XZ= -3.0044 YZ= 7.5189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3399 YYY= -37.8083 ZZZ= -4.5772 XYY= 19.1511 XXY= 23.2201 XXZ= -5.2192 XZZ= -0.2138 YZZ= -8.9102 YYZ= 10.8691 XYZ= -11.7802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6530.7761 YYYY= -3595.0446 ZZZZ= -1389.4078 XXXY= -151.6396 XXXZ= 97.6862 YYYX= 14.8848 YYYZ= 86.7153 ZZZX= -23.7514 ZZZY= 16.7023 XXYY= -1728.3477 XXZZ= -1225.7859 YYZZ= -805.7675 XXYZ= 103.4627 YYXZ= -34.2279 ZZXY= -7.7409 N-N= 2.508908212070D+03 E-N=-1.459019609315D+04 KE= 4.024802726874D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26361 LenP2D= 58145. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000157534 0.000667611 0.000248538 2 17 0.000291331 0.001384668 0.000356927 3 17 0.000053738 -0.000114906 -0.000005585 4 17 -0.001322109 -0.002234555 0.002235091 5 6 -0.004844547 -0.002230835 -0.000295964 6 7 0.005576007 0.002584176 -0.000569171 7 6 -0.000138332 0.000362383 -0.000173077 8 6 -0.000349370 0.000060526 -0.000172446 9 6 -0.000131363 -0.000337416 0.000228608 10 6 0.000070147 -0.000133307 0.000304690 11 6 0.000402034 0.000042324 0.000234061 12 6 0.000054958 0.000466353 -0.000270949 13 1 -0.000259350 0.000265459 -0.000729432 14 1 -0.000671022 -0.000158571 -0.000216613 15 1 -0.000382282 -0.000418380 0.000412490 16 1 0.000289690 -0.000296199 0.000679404 17 1 0.000723714 0.000055185 0.000252225 18 1 0.000438211 0.000369772 -0.000390201 19 13 0.000109067 0.000214564 0.000479551 20 17 -0.000388913 -0.000114354 -0.001365312 21 17 0.000949604 -0.000780027 0.000372711 22 17 -0.000472104 0.000493157 -0.000909093 23 17 -0.000156643 -0.000147628 -0.000706451 ------------------------------------------------------------------- Cartesian Forces: Max 0.005576007 RMS 0.001150809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 2 4 6 7 5 DE= 1.78D-04 DEPred=-1.04D-03 R=-1.71D-01 Trust test=-1.71D-01 RLast= 4.42D-01 DXMaxT set to 2.12D-01 ITU= -1 0 1 0 -1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.66017. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000026 -0.000018 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.00390 0.00016 0.02788 0.00000 0.02763 -1.97627 Y1 5.22721 0.00067 0.00033 0.00000 0.00013 5.22734 Z1 -1.13644 0.00025 0.00462 0.00000 0.00413 -1.13232 X2 -7.68875 0.00029 0.05668 0.00000 0.05674 -7.63201 Y2 -3.19578 0.00138 -0.02208 0.00000 -0.02246 -3.21824 Z2 -1.01052 0.00036 0.04981 0.00000 0.05057 -0.95995 X3 -4.17592 0.00005 0.00498 0.00000 0.00477 -4.17115 Y3 2.10617 -0.00011 0.01150 0.00000 0.01105 2.11722 Z3 -2.62471 -0.00001 -0.00065 0.00000 -0.00068 -2.62539 X4 0.70125 -0.00132 0.00906 0.00000 0.00912 0.71036 Y4 2.68504 -0.00223 -0.14168 0.00000 -0.14132 2.54371 Z4 2.86520 0.00224 0.09416 0.00000 0.09384 2.95903 X5 3.60600 -0.00484 -0.00978 0.00000 -0.00977 3.59623 Y5 3.68618 -0.00223 -0.07762 0.00000 -0.07718 3.60899 Z5 2.66556 -0.00030 0.06705 0.00000 0.06646 2.73202 X6 5.66354 0.00558 -0.02818 0.00000 -0.02820 5.63533 Y6 4.35220 0.00258 -0.02145 0.00000 -0.02095 4.33125 Z6 2.58108 -0.00057 0.04642 0.00000 0.04564 2.62673 X7 3.27497 -0.00014 -0.00615 0.00000 -0.00592 3.26905 Y7 -3.76312 0.00036 0.04000 0.00000 0.04032 -3.72280 Z7 1.79601 -0.00017 -0.00757 0.00000 -0.00732 1.78868 X8 4.88274 -0.00035 -0.01012 0.00000 -0.01003 4.87271 Y8 -2.26034 0.00006 0.03050 0.00000 0.03071 -2.22963 Z8 0.36390 -0.00017 -0.02168 0.00000 -0.02168 0.34222 X9 4.04576 -0.00013 -0.01366 0.00000 -0.01371 4.03205 Y9 -1.22684 -0.00034 0.00955 0.00000 0.00948 -1.21737 Z9 -1.90166 0.00023 -0.02939 0.00000 -0.02946 -1.93112 X10 1.60470 0.00007 -0.01251 0.00000 -0.01259 1.59211 Y10 -1.70746 -0.00013 -0.00390 0.00000 -0.00415 -1.71161 Z10 -2.73905 0.00030 -0.02430 0.00000 -0.02419 -2.76323 X11 -0.00287 0.00040 -0.00753 0.00000 -0.00748 -0.01035 Y11 -3.21267 0.00004 0.00349 0.00000 0.00334 -3.20932 Z11 -1.30748 0.00023 -0.01148 0.00000 -0.01112 -1.31859 X12 0.83014 0.00005 -0.00506 0.00000 -0.00486 0.82528 Y12 -4.23728 0.00047 0.02654 0.00000 0.02668 -4.21059 Z12 0.96147 -0.00027 -0.00257 0.00000 -0.00214 0.95933 X13 3.92545 -0.00026 -0.00389 0.00000 -0.00354 3.92190 Y13 -4.55879 0.00027 0.05826 0.00000 0.05881 -4.49998 Z13 3.56625 -0.00073 -0.00028 0.00000 0.00003 3.56628 X14 6.78524 -0.00067 -0.01089 0.00000 -0.01077 6.77447 Y14 -1.88366 -0.00016 0.04161 0.00000 0.04197 -1.84169 Z14 1.01743 -0.00022 -0.02566 0.00000 -0.02581 0.99163 X15 5.29454 -0.00038 -0.01721 0.00000 -0.01737 5.27717 Y15 -0.04589 -0.00042 0.00387 0.00000 0.00371 -0.04217 Z15 -3.01276 0.00041 -0.03970 0.00000 -0.03997 -3.05272 X16 0.95538 0.00029 -0.01547 0.00000 -0.01567 0.93971 Y16 -0.90830 -0.00030 -0.02101 0.00000 -0.02148 -0.92978 Z16 -4.50853 0.00068 -0.03098 0.00000 -0.03092 -4.53945 X17 -1.90664 0.00072 -0.00660 0.00000 -0.00657 -1.91321 Y17 -3.58901 0.00006 -0.00757 0.00000 -0.00786 -3.59687 Z17 -1.95946 0.00025 -0.00756 0.00000 -0.00705 -1.96652 X18 -0.42736 0.00044 -0.00276 0.00000 -0.00245 -0.42981 Y18 -5.40229 0.00037 0.03396 0.00000 0.03418 -5.36811 Z18 2.07960 -0.00039 0.00816 0.00000 0.00879 2.08840 X19 -7.24641 0.00011 0.00974 0.00000 0.00974 -7.23667 Y19 0.51323 0.00021 -0.00200 0.00000 -0.00222 0.51102 Z19 0.36911 0.00048 0.00741 0.00000 0.00773 0.37684 X20 -5.27744 -0.00039 0.00195 0.00000 0.00211 -5.27532 Y20 0.86514 -0.00011 0.06355 0.00000 0.06380 0.92893 Z20 3.83940 -0.00137 0.00480 0.00000 0.00496 3.84437 X21 -10.31621 0.00095 -0.01868 0.00000 -0.01879 -10.33500 Y21 2.99494 -0.00078 -0.04734 0.00000 -0.04773 2.94721 Z21 -0.13754 0.00037 -0.02518 0.00000 -0.02497 -0.16251 X22 1.30295 -0.00047 0.04011 0.00000 0.03974 1.34269 Y22 5.91383 0.00049 -0.03760 0.00000 -0.03790 5.87593 Z22 -3.07895 -0.00091 0.00722 0.00000 0.00649 -3.07246 X23 -3.82716 -0.00016 0.01810 0.00000 0.01788 -3.80928 Y23 7.64749 -0.00015 0.05907 0.00000 0.05908 7.70656 Z23 1.31208 -0.00071 -0.06268 0.00000 -0.06335 1.24873 Item Value Threshold Converged? Maximum Force 0.005576 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.141324 0.001800 NO RMS Displacement 0.035162 0.001200 NO Predicted change in Energy=-5.946812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.045795 2.766190 -0.599195 2 17 0 -4.038684 -1.703020 -0.507984 3 17 0 -2.207277 1.120385 -1.389296 4 17 0 0.375908 1.346076 1.565854 5 6 0 1.903046 1.909797 1.445723 6 7 0 2.982091 2.291999 1.390004 7 6 0 1.729904 -1.970022 0.946531 8 6 0 2.578529 -1.179871 0.181094 9 6 0 2.133667 -0.644202 -1.021903 10 6 0 0.842508 -0.905745 -1.462241 11 6 0 -0.005478 -1.698300 -0.697769 12 6 0 0.436720 -2.228150 0.507655 13 1 0 2.075381 -2.381286 1.887193 14 1 0 3.584894 -0.974581 0.524747 15 1 0 2.792558 -0.022318 -1.615432 16 1 0 0.497274 -0.492019 -2.402173 17 1 0 -1.012428 -1.903382 -1.040635 18 1 0 -0.227447 -2.840681 1.105132 19 13 0 -3.829481 0.270419 0.199414 20 17 0 -2.791581 0.491571 2.034351 21 17 0 -5.469046 1.559597 -0.085996 22 17 0 0.710519 3.109408 -1.625878 23 17 0 -2.015782 4.078138 0.660801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.379548 0.000000 3 Cl 2.163787 3.478847 0.000000 4 Cl 2.953879 5.752079 3.931500 0.000000 5 C 3.689277 7.223127 5.055221 1.632287 0.000000 6 N 4.517260 8.297820 6.002227 2.778107 1.146090 7 C 5.703112 5.955125 5.523414 3.635020 3.915631 8 C 5.414423 6.673531 5.537260 3.626225 3.406114 9 C 4.681713 6.283560 4.700271 3.707750 3.558830 10 C 4.218252 5.037092 3.662201 3.802338 4.184289 11 C 4.585155 4.037672 3.642954 3.812829 4.610356 12 C 5.326012 4.619148 4.669243 3.728079 4.489174 13 H 6.513093 6.601417 6.429482 4.109099 4.317174 14 H 6.058044 7.727619 6.449937 4.094745 3.463588 15 H 4.851955 7.121592 5.133738 4.222947 3.727596 16 H 4.030845 5.062548 3.307622 4.374763 4.748812 17 H 4.690511 3.079300 3.269923 4.390927 5.405765 18 H 5.917045 4.292079 5.082513 4.255024 5.217474 19 Al 3.823030 2.106807 2.424456 4.550768 6.091199 20 Cl 3.893229 3.582592 3.529614 3.314009 4.939369 21 Cl 4.613501 3.587294 3.539863 6.077639 7.537675 22 Cl 2.063132 6.853034 3.539169 3.661755 3.506553 23 Cl 2.061474 6.235381 3.603869 3.742121 4.546979 6 7 8 9 10 6 N 0.000000 7 C 4.464243 0.000000 8 C 3.698407 1.389387 0.000000 9 C 3.893379 2.407396 1.389980 0.000000 10 C 4.789435 2.778910 2.406130 1.389026 0.000000 11 C 5.404336 2.406056 2.778175 2.406683 1.389834 12 C 5.262053 1.389808 2.406839 2.779940 2.407054 13 H 4.786326 1.083207 2.146469 3.388761 3.862112 14 H 3.432577 2.147042 1.083057 2.146470 3.387261 15 H 3.797978 3.389165 2.147847 1.083123 2.146301 16 H 5.320308 3.862342 3.387924 2.146180 1.083433 17 H 6.282151 3.387279 3.861484 3.388776 2.147981 18 H 6.060255 2.148121 3.389046 3.863115 3.388242 19 Al 7.204290 6.040242 6.570104 6.155265 5.096267 20 Cl 6.082106 5.261807 5.921685 5.906669 5.233092 21 Cl 8.610268 8.083886 8.505262 7.970816 6.914310 22 Cl 3.863126 5.784206 5.015229 4.059523 4.020654 23 Cl 5.357310 7.119835 6.998891 6.507682 6.125049 11 12 13 14 15 11 C 0.000000 12 C 1.389003 0.000000 13 H 3.387990 2.147507 0.000000 14 H 3.861228 3.388617 2.472592 0.000000 15 H 3.388219 3.863052 4.283393 2.472846 0.000000 16 H 2.147758 3.388940 4.945545 4.281719 2.471419 17 H 1.083312 2.145392 4.281955 4.944538 4.283307 18 H 2.145870 1.083186 2.475011 4.284054 4.946218 19 Al 4.393608 4.953618 6.689359 7.525212 6.872464 20 Cl 4.474638 4.488832 5.653519 6.714755 6.690860 21 Cl 6.390519 7.041131 8.737415 9.421724 8.549604 22 Cl 4.948544 5.754690 6.659748 5.437479 3.760679 23 Cl 6.265323 6.768123 7.743760 7.544273 6.716779 16 17 18 19 20 16 H 0.000000 17 H 2.474860 0.000000 18 H 4.282829 2.469624 0.000000 19 Al 5.105915 3.768145 4.844988 0.000000 20 Cl 5.609524 4.284475 4.306057 2.119702 0.000000 21 Cl 6.720921 5.724073 6.946624 2.105140 3.578460 22 Cl 3.690310 5.332835 6.613755 5.657133 5.702197 23 Cl 6.048437 6.299222 7.160002 4.242771 3.918159 21 22 23 21 Cl 0.000000 22 Cl 6.554401 0.000000 23 Cl 4.338869 3.687825 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.059886 -1.886918 -0.669935 2 17 0 2.745268 2.700644 -0.512066 3 17 0 1.050593 -0.194271 -1.433974 4 17 0 -1.585871 -0.528220 1.463305 5 6 0 -3.085689 -1.153688 1.309371 6 7 0 -4.146733 -1.579562 1.229763 7 6 0 -3.060133 2.730469 0.814563 8 6 0 -3.858670 1.907113 0.030460 9 6 0 -3.365841 1.391270 -1.162466 10 6 0 -2.077027 1.705748 -1.574116 11 6 0 -1.279205 2.531482 -0.790991 12 6 0 -1.769189 3.041616 0.404419 13 1 0 -3.442810 3.126334 1.747402 14 1 0 -4.863158 1.660564 0.351752 15 1 0 -3.985517 0.743610 -1.770489 16 1 0 -1.694508 1.307413 -2.506230 17 1 0 -0.274140 2.777846 -1.111484 18 1 0 -1.143948 3.680142 1.016505 19 13 0 2.601246 0.719594 0.190314 20 17 0 1.532961 0.454398 2.001826 21 17 0 4.297990 -0.501290 -0.058915 22 17 0 -1.777613 -2.300503 -1.735241 23 17 0 0.934793 -3.159454 0.611056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2607554 0.1720839 0.1337177 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2507.7529203849 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2507.7310773380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26378 LenP2D= 58194. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.41D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000554 0.000161 0.000319 Ang= -0.08 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000888 -0.000332 -0.000600 Ang= 0.13 deg. 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. Inv3: Mode=1 IEnd= 19783872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2537 1424. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1017 82. Error on total polarization charges = 0.01917 SCF Done: E(RwB97XD) = -4031.88222889 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80741-101.75067-101.71117-101.71099-101.69083 Alpha occ. eigenvalues -- -101.68544-101.68393 -56.28766 -56.25159 -14.47748 Alpha occ. eigenvalues -- -10.40305 -10.29364 -10.29334 -10.29325 -10.29277 Alpha occ. eigenvalues -- -10.29260 -10.29236 -9.69063 -9.63825 -9.59834 Alpha occ. eigenvalues -- -9.59814 -9.57829 -9.57287 -9.57139 -7.43810 Alpha occ. eigenvalues -- -7.42853 -7.42743 -7.38098 -7.37846 -7.37686 Alpha occ. eigenvalues -- -7.34154 -7.34137 -7.33775 -7.33749 -7.33733 Alpha occ. eigenvalues -- -7.33716 -7.32111 -7.31792 -7.31744 -7.31581 Alpha occ. eigenvalues -- -7.31433 -7.31231 -7.31210 -7.31080 -7.31063 Alpha occ. eigenvalues -- -4.35502 -4.31846 -2.89733 -2.89338 -2.89187 Alpha occ. eigenvalues -- -2.85992 -2.85681 -2.85659 -1.08643 -1.02725 Alpha occ. eigenvalues -- -0.98276 -0.96522 -0.94346 -0.93469 -0.92569 Alpha occ. eigenvalues -- -0.91157 -0.90798 -0.85252 -0.85245 -0.70243 Alpha occ. eigenvalues -- -0.70232 -0.68977 -0.62158 -0.59054 -0.56514 Alpha occ. eigenvalues -- -0.55248 -0.55148 -0.54748 -0.54077 -0.51434 Alpha occ. eigenvalues -- -0.51293 -0.51125 -0.50688 -0.50194 -0.49308 Alpha occ. eigenvalues -- -0.48259 -0.47125 -0.46872 -0.46457 -0.45244 Alpha occ. eigenvalues -- -0.44776 -0.44206 -0.44003 -0.43388 -0.43282 Alpha occ. eigenvalues -- -0.43089 -0.42939 -0.42698 -0.42449 -0.42280 Alpha occ. eigenvalues -- -0.41484 -0.41108 -0.40104 -0.34003 -0.33968 Alpha virt. eigenvalues -- -0.00131 0.02680 0.03766 0.04761 0.05214 Alpha virt. eigenvalues -- 0.06476 0.06530 0.06942 0.08608 0.10092 Alpha virt. eigenvalues -- 0.10473 0.12242 0.12490 0.13905 0.14648 Alpha virt. eigenvalues -- 0.15317 0.15850 0.17046 0.17599 0.17824 Alpha virt. eigenvalues -- 0.18700 0.19269 0.19498 0.20184 0.20268 Alpha virt. eigenvalues -- 0.21163 0.21509 0.22433 0.22696 0.23511 Alpha virt. eigenvalues -- 0.24126 0.24774 0.25619 0.25970 0.27435 Alpha virt. eigenvalues -- 0.27868 0.28030 0.28715 0.28865 0.29374 Alpha virt. eigenvalues -- 0.29477 0.29849 0.30304 0.31015 0.31093 Alpha virt. eigenvalues -- 0.31295 0.31739 0.32810 0.33560 0.34071 Alpha virt. eigenvalues -- 0.34417 0.34501 0.34830 0.36613 0.37888 Alpha virt. eigenvalues -- 0.38629 0.39215 0.39353 0.40092 0.40313 Alpha virt. eigenvalues -- 0.40618 0.40952 0.41675 0.41959 0.42071 Alpha virt. eigenvalues -- 0.42508 0.42926 0.43138 0.43886 0.44656 Alpha virt. eigenvalues -- 0.44795 0.45689 0.46071 0.46322 0.46632 Alpha virt. eigenvalues -- 0.48053 0.48501 0.48602 0.49076 0.49436 Alpha virt. eigenvalues -- 0.49915 0.49960 0.50141 0.50541 0.51021 Alpha virt. eigenvalues -- 0.51734 0.52512 0.52602 0.53100 0.53896 Alpha virt. eigenvalues -- 0.54123 0.54338 0.54677 0.55759 0.56303 Alpha virt. eigenvalues -- 0.56959 0.57048 0.57394 0.57830 0.58456 Alpha virt. eigenvalues -- 0.59085 0.59174 0.59579 0.59718 0.60848 Alpha virt. eigenvalues -- 0.61690 0.62047 0.62541 0.63695 0.63874 Alpha virt. eigenvalues -- 0.64911 0.65969 0.66175 0.66245 0.67142 Alpha virt. eigenvalues -- 0.68168 0.68688 0.69253 0.69590 0.69961 Alpha virt. eigenvalues -- 0.71668 0.72103 0.72972 0.73162 0.73762 Alpha virt. eigenvalues -- 0.74649 0.75139 0.75515 0.76107 0.77094 Alpha virt. eigenvalues -- 0.77730 0.77873 0.78112 0.79909 0.80821 Alpha virt. eigenvalues -- 0.81575 0.82526 0.83243 0.83447 0.84267 Alpha virt. eigenvalues -- 0.84447 0.85070 0.85882 0.86645 0.87580 Alpha virt. eigenvalues -- 0.88008 0.88210 0.88952 0.89406 0.90148 Alpha virt. eigenvalues -- 0.90585 0.91780 0.92871 0.93208 0.93954 Alpha virt. eigenvalues -- 0.94525 0.96431 0.98287 0.99483 1.01264 Alpha virt. eigenvalues -- 1.02785 1.03930 1.05148 1.05417 1.06188 Alpha virt. eigenvalues -- 1.07663 1.08146 1.09032 1.09480 1.10013 Alpha virt. eigenvalues -- 1.10317 1.11188 1.11974 1.12890 1.13450 Alpha virt. eigenvalues -- 1.13934 1.14701 1.15811 1.16546 1.16881 Alpha virt. eigenvalues -- 1.17253 1.17534 1.17744 1.18173 1.18352 Alpha virt. eigenvalues -- 1.18652 1.19148 1.19851 1.20366 1.20892 Alpha virt. eigenvalues -- 1.22533 1.23620 1.25133 1.26265 1.26713 Alpha virt. eigenvalues -- 1.26936 1.28141 1.28610 1.29030 1.30889 Alpha virt. eigenvalues -- 1.31387 1.33761 1.34226 1.35066 1.35759 Alpha virt. eigenvalues -- 1.37709 1.38251 1.40531 1.42186 1.43132 Alpha virt. eigenvalues -- 1.43926 1.44681 1.45664 1.48076 1.51467 Alpha virt. eigenvalues -- 1.53241 1.55911 1.56725 1.58061 1.58869 Alpha virt. eigenvalues -- 1.62506 1.64545 1.65709 1.66224 1.67089 Alpha virt. eigenvalues -- 1.68252 1.68952 1.70223 1.70729 1.72723 Alpha virt. eigenvalues -- 1.75918 1.77700 1.79485 1.80794 1.82327 Alpha virt. eigenvalues -- 1.82868 1.83261 1.83457 1.84103 1.84450 Alpha virt. eigenvalues -- 1.85288 1.85512 1.86315 1.86527 1.86902 Alpha virt. eigenvalues -- 1.87697 1.87915 1.88562 1.89194 1.89547 Alpha virt. eigenvalues -- 1.89796 1.90821 1.91569 1.92682 1.93059 Alpha virt. eigenvalues -- 1.93891 1.94329 1.95011 1.95683 1.95814 Alpha virt. eigenvalues -- 1.96420 1.96701 1.97348 1.97987 1.99158 Alpha virt. eigenvalues -- 1.99938 2.00403 2.00991 2.01823 2.02241 Alpha virt. eigenvalues -- 2.02568 2.03426 2.04363 2.05009 2.05771 Alpha virt. eigenvalues -- 2.06462 2.07279 2.07910 2.08324 2.08590 Alpha virt. eigenvalues -- 2.08962 2.09394 2.10158 2.11702 2.12299 Alpha virt. eigenvalues -- 2.12377 2.13440 2.13848 2.14302 2.14650 Alpha virt. eigenvalues -- 2.14936 2.14981 2.15369 2.15847 2.16243 Alpha virt. eigenvalues -- 2.16665 2.16901 2.17187 2.17386 2.17806 Alpha virt. eigenvalues -- 2.17932 2.18222 2.19463 2.19734 2.21238 Alpha virt. eigenvalues -- 2.21778 2.22586 2.23258 2.25311 2.26023 Alpha virt. eigenvalues -- 2.26948 2.27209 2.28661 2.29467 2.30161 Alpha virt. eigenvalues -- 2.30858 2.31727 2.32172 2.32554 2.33084 Alpha virt. eigenvalues -- 2.33525 2.34144 2.35214 2.35591 2.35734 Alpha virt. eigenvalues -- 2.36776 2.36886 2.37006 2.37700 2.38223 Alpha virt. eigenvalues -- 2.38906 2.39155 2.39686 2.39809 2.41243 Alpha virt. eigenvalues -- 2.42524 2.42867 2.43742 2.44768 2.45490 Alpha virt. eigenvalues -- 2.45769 2.45989 2.46514 2.46780 2.47993 Alpha virt. eigenvalues -- 2.49347 2.49643 2.50349 2.50921 2.52808 Alpha virt. eigenvalues -- 2.53669 2.55033 2.57954 2.58467 2.59107 Alpha virt. eigenvalues -- 2.59602 2.60578 2.61344 2.62732 2.66680 Alpha virt. eigenvalues -- 2.67153 2.69153 2.70188 2.70814 2.71622 Alpha virt. eigenvalues -- 2.73797 2.74037 2.78170 2.78276 2.78591 Alpha virt. eigenvalues -- 2.81705 2.82218 2.83266 2.84750 2.85085 Alpha virt. eigenvalues -- 2.86171 2.87448 2.90155 2.90590 2.90781 Alpha virt. eigenvalues -- 2.91411 2.92081 2.93695 2.94057 2.96606 Alpha virt. eigenvalues -- 2.97040 3.00856 3.01024 3.01843 3.04599 Alpha virt. eigenvalues -- 3.05203 3.05948 3.06022 3.09646 3.11435 Alpha virt. eigenvalues -- 3.13271 3.13930 3.14400 3.14603 3.14782 Alpha virt. eigenvalues -- 3.15071 3.15424 3.16422 3.21482 3.21558 Alpha virt. eigenvalues -- 3.23436 3.24539 3.25765 3.26909 3.27719 Alpha virt. eigenvalues -- 3.29682 3.30981 3.31706 3.33171 3.34118 Alpha virt. eigenvalues -- 3.36695 3.37839 3.38872 3.39658 3.39948 Alpha virt. eigenvalues -- 3.40002 3.40909 3.41929 3.42455 3.44111 Alpha virt. eigenvalues -- 3.49360 3.49729 3.49808 3.50111 3.53452 Alpha virt. eigenvalues -- 3.59085 3.59269 3.63037 3.64227 3.65357 Alpha virt. eigenvalues -- 3.68111 3.69531 3.70237 3.70467 3.76914 Alpha virt. eigenvalues -- 3.78135 3.82300 3.84649 3.84908 3.85375 Alpha virt. eigenvalues -- 3.85806 3.85887 3.86241 3.86302 3.88926 Alpha virt. eigenvalues -- 3.90780 3.91499 3.93942 3.95050 3.96591 Alpha virt. eigenvalues -- 3.96907 3.97203 3.98309 3.99762 4.00348 Alpha virt. eigenvalues -- 4.02492 4.02574 4.03477 4.07230 4.07632 Alpha virt. eigenvalues -- 4.15312 4.18623 4.18978 4.23698 4.24449 Alpha virt. eigenvalues -- 4.25145 4.29920 4.32034 4.32266 4.33067 Alpha virt. eigenvalues -- 4.35722 4.35882 4.40246 4.40543 4.40805 Alpha virt. eigenvalues -- 4.41188 4.41581 4.52525 4.54570 4.55214 Alpha virt. eigenvalues -- 4.57052 4.57339 4.63556 4.67097 4.67476 Alpha virt. eigenvalues -- 4.68899 4.73942 4.74276 4.75285 4.76226 Alpha virt. eigenvalues -- 4.81214 4.84448 4.84945 4.85666 4.86332 Alpha virt. eigenvalues -- 4.86496 4.90495 4.95974 5.07397 5.07616 Alpha virt. eigenvalues -- 5.10590 5.11371 5.14515 5.21919 5.22584 Alpha virt. eigenvalues -- 5.29925 5.30490 5.31151 5.44409 5.45036 Alpha virt. eigenvalues -- 5.52816 5.52995 5.55073 5.63198 5.63656 Alpha virt. eigenvalues -- 5.66804 5.67075 5.67896 5.86785 5.86936 Alpha virt. eigenvalues -- 5.91545 5.95129 6.25751 6.25925 6.31825 Alpha virt. eigenvalues -- 6.89009 7.87512 7.95647 8.09378 8.12203 Alpha virt. eigenvalues -- 8.13091 8.13597 8.14286 8.14630 8.14778 Alpha virt. eigenvalues -- 8.15682 8.15931 8.17039 8.17465 8.18499 Alpha virt. eigenvalues -- 8.18939 8.20040 8.20231 8.20743 8.21870 Alpha virt. eigenvalues -- 8.23143 8.24034 8.24910 8.25759 8.26934 Alpha virt. eigenvalues -- 8.27346 8.27931 8.29769 8.30092 8.30132 Alpha virt. eigenvalues -- 8.31010 8.31963 8.33673 8.34004 8.35571 Alpha virt. eigenvalues -- 8.38047 8.42916 8.47926 9.31574 9.48411 Alpha virt. eigenvalues -- 9.50526 9.52121 9.55184 9.55871 10.81548 Alpha virt. eigenvalues -- 10.82893 10.83560 10.84734 10.86286 10.86555 Alpha virt. eigenvalues -- 10.88414 10.88785 10.89100 10.90120 10.91616 Alpha virt. eigenvalues -- 10.92535 10.94952 11.00421 11.12979 11.16519 Alpha virt. eigenvalues -- 11.23173 11.25044 11.26296 11.26779 11.44367 Alpha virt. eigenvalues -- 22.61005 22.72915 23.27761 23.28571 23.38468 Alpha virt. eigenvalues -- 23.39028 24.24628 24.96195 25.01484 25.04300 Alpha virt. eigenvalues -- 25.09156 25.25039 25.49357 26.60303 32.26460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.968656 -0.000550 0.356960 0.086727 -0.001514 -0.000950 2 Cl -0.000550 16.837161 -0.014567 -0.000006 -0.000001 -0.000000 3 Cl 0.356960 -0.014567 16.620163 -0.002537 0.000157 -0.000001 4 Cl 0.086727 -0.000006 -0.002537 16.478136 0.358202 -0.044865 5 C -0.001514 -0.000001 0.000157 0.358202 4.821703 0.847011 6 N -0.000950 -0.000000 -0.000001 -0.044865 0.847011 6.236789 7 C 0.000217 0.000089 -0.000003 0.007085 -0.002216 -0.000832 8 C -0.000731 -0.000001 0.000112 -0.006839 0.003902 -0.002390 9 C 0.000556 0.000003 -0.000728 0.005482 0.001227 -0.001677 10 C 0.002462 -0.000261 -0.003870 -0.008658 -0.000340 0.000045 11 C 0.000382 -0.009022 -0.003538 0.004589 -0.000312 0.000015 12 C -0.000273 0.001005 0.000918 -0.011108 0.000044 0.000128 13 H 0.000009 -0.000001 -0.000000 0.000398 -0.000007 -0.000013 14 H 0.000007 -0.000000 0.000000 -0.000242 -0.000001 0.001004 15 H 0.000151 0.000000 -0.000003 -0.000086 0.000501 0.000363 16 H -0.000055 -0.000009 0.000030 -0.000004 -0.000068 -0.000003 17 H -0.000225 0.009658 -0.000643 0.000023 -0.000013 -0.000000 18 H -0.000011 0.000984 0.000007 -0.000393 0.000009 0.000001 19 Al 0.005554 0.464007 0.193325 -0.000514 0.000115 -0.000003 20 Cl 0.012243 -0.015582 -0.017804 0.000242 0.000639 -0.000011 21 Cl 0.001607 -0.015480 -0.015230 0.000006 0.000000 -0.000000 22 Cl 0.499249 -0.000001 -0.012531 -0.008887 0.005011 -0.001999 23 Cl 0.504507 -0.000006 -0.012800 -0.006716 0.000738 0.000005 7 8 9 10 11 12 1 Al 0.000217 -0.000731 0.000556 0.002462 0.000382 -0.000273 2 Cl 0.000089 -0.000001 0.000003 -0.000261 -0.009022 0.001005 3 Cl -0.000003 0.000112 -0.000728 -0.003870 -0.003538 0.000918 4 Cl 0.007085 -0.006839 0.005482 -0.008658 0.004589 -0.011108 5 C -0.002216 0.003902 0.001227 -0.000340 -0.000312 0.000044 6 N -0.000832 -0.002390 -0.001677 0.000045 0.000015 0.000128 7 C 4.963669 0.419265 -0.045771 -0.037799 -0.031859 0.447346 8 C 0.419265 5.095083 0.394249 -0.011627 -0.058528 -0.018735 9 C -0.045771 0.394249 5.029964 0.396137 -0.023556 -0.033861 10 C -0.037799 -0.011627 0.396137 5.119537 0.382864 -0.021993 11 C -0.031859 -0.058528 -0.023556 0.382864 5.061577 0.429434 12 C 0.447346 -0.018735 -0.033861 -0.021993 0.429434 4.979318 13 H 0.449642 -0.041629 0.008281 -0.003384 0.009272 -0.041821 14 H -0.040092 0.455555 -0.045866 0.008826 -0.003501 0.008648 15 H 0.008480 -0.042464 0.455770 -0.046260 0.009485 -0.003377 16 H -0.002116 0.006662 -0.032967 0.445463 -0.040333 0.005980 17 H 0.003426 -0.001250 0.003583 -0.032330 0.423740 -0.026551 18 H -0.035859 0.007871 -0.002898 0.008647 -0.041675 0.444966 19 Al -0.000135 0.000066 -0.000248 0.000114 0.000267 0.001138 20 Cl -0.000491 0.000071 -0.000054 -0.000222 -0.000464 0.001292 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000039 -0.000001 22 Cl 0.000292 -0.001407 -0.001333 -0.002459 0.000218 -0.000106 23 Cl 0.000003 0.000002 0.000003 -0.000033 -0.000003 0.000000 13 14 15 16 17 18 1 Al 0.000009 0.000007 0.000151 -0.000055 -0.000225 -0.000011 2 Cl -0.000001 -0.000000 0.000000 -0.000009 0.009658 0.000984 3 Cl -0.000000 0.000000 -0.000003 0.000030 -0.000643 0.000007 4 Cl 0.000398 -0.000242 -0.000086 -0.000004 0.000023 -0.000393 5 C -0.000007 -0.000001 0.000501 -0.000068 -0.000013 0.000009 6 N -0.000013 0.001004 0.000363 -0.000003 -0.000000 0.000001 7 C 0.449642 -0.040092 0.008480 -0.002116 0.003426 -0.035859 8 C -0.041629 0.455555 -0.042464 0.006662 -0.001250 0.007871 9 C 0.008281 -0.045866 0.455770 -0.032967 0.003583 -0.002898 10 C -0.003384 0.008826 -0.046260 0.445463 -0.032330 0.008647 11 C 0.009272 -0.003501 0.009485 -0.040333 0.423740 -0.041675 12 C -0.041821 0.008648 -0.003377 0.005980 -0.026551 0.444966 13 H 0.486724 -0.004473 -0.000093 0.000028 -0.000112 -0.004510 14 H -0.004473 0.479097 -0.004342 -0.000093 0.000034 -0.000103 15 H -0.000093 -0.004342 0.482521 -0.003902 -0.000126 0.000023 16 H 0.000028 -0.000093 -0.003902 0.469777 -0.002640 -0.000089 17 H -0.000112 0.000034 -0.000126 -0.002640 0.475210 -0.004072 18 H -0.004510 -0.000103 0.000023 -0.000089 -0.004072 0.488484 19 Al -0.000005 0.000001 -0.000003 0.000083 0.000232 0.000295 20 Cl -0.000010 0.000001 0.000000 -0.000001 -0.000543 0.000334 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000012 0.000000 22 Cl 0.000001 -0.000022 0.001786 0.001014 -0.000027 -0.000000 23 Cl 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005554 0.012243 0.001607 0.499249 0.504507 2 Cl 0.464007 -0.015582 -0.015480 -0.000001 -0.000006 3 Cl 0.193325 -0.017804 -0.015230 -0.012531 -0.012800 4 Cl -0.000514 0.000242 0.000006 -0.008887 -0.006716 5 C 0.000115 0.000639 0.000000 0.005011 0.000738 6 N -0.000003 -0.000011 -0.000000 -0.001999 0.000005 7 C -0.000135 -0.000491 -0.000000 0.000292 0.000003 8 C 0.000066 0.000071 0.000000 -0.001407 0.000002 9 C -0.000248 -0.000054 -0.000000 -0.001333 0.000003 10 C 0.000114 -0.000222 0.000011 -0.002459 -0.000033 11 C 0.000267 -0.000464 -0.000039 0.000218 -0.000003 12 C 0.001138 0.001292 -0.000001 -0.000106 0.000000 13 H -0.000005 -0.000010 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000022 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001786 0.000001 16 H 0.000083 -0.000001 0.000000 0.001014 0.000000 17 H 0.000232 -0.000543 0.000012 -0.000027 0.000000 18 H 0.000295 0.000334 0.000000 -0.000000 -0.000000 19 Al 10.897314 0.435205 0.468826 0.000031 0.002393 20 Cl 0.435205 16.881605 -0.015539 -0.000019 -0.004396 21 Cl 0.468826 -0.015539 16.837692 -0.000003 -0.000538 22 Cl 0.000031 -0.000019 -0.000003 16.682979 -0.010832 23 Cl 0.002393 -0.004396 -0.000538 -0.010832 16.674128 Mulliken charges: 1 1 Al 0.565023 2 Cl -0.257418 3 Cl -0.087417 4 Cl 0.149965 5 C -0.034787 6 N -0.032617 7 C -0.102340 8 C -0.197239 9 C -0.106297 10 C -0.194869 11 C -0.109013 12 C -0.162391 13 H 0.141703 14 H 0.145561 15 H 0.141575 16 H 0.153245 17 H 0.152614 18 H 0.137990 19 Al 0.531940 20 Cl -0.276494 21 Cl -0.261324 22 Cl -0.150955 23 Cl -0.146456 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.565023 2 Cl -0.257418 3 Cl -0.087417 4 Cl 0.149965 5 C -0.034787 6 N -0.032617 7 C 0.039363 8 C -0.051678 9 C 0.035278 10 C -0.041623 11 C 0.043601 12 C -0.024401 19 Al 0.531940 20 Cl -0.276494 21 Cl -0.261324 22 Cl -0.150955 23 Cl -0.146456 Electronic spatial extent (au): = 8153.7790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2757 Y= -1.2224 Z= -1.3081 Tot= 2.8955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.9986 YY= -166.2577 ZZ= -153.7422 XY= -8.6382 XZ= -2.8256 YZ= 7.6687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6658 YY= 3.0751 ZZ= 15.5907 XY= -8.6382 XZ= -2.8256 YZ= 7.6687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6524 YYY= -37.3851 ZZZ= -4.5198 XYY= 20.1275 XXY= 23.6671 XXZ= -5.6726 XZZ= -0.1499 YZZ= -8.4480 YYZ= 10.4627 XYZ= -12.4998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6514.9023 YYYY= -3583.7125 ZZZZ= -1401.5131 XXXY= -152.3667 XXXZ= 98.9467 YYYX= 12.8589 YYYZ= 86.2820 ZZZX= -23.4363 ZZZY= 18.4760 XXYY= -1725.4380 XXZZ= -1226.1685 YYZZ= -806.8401 XXYZ= 104.6290 YYXZ= -32.1607 ZZXY= -7.8170 N-N= 2.507731077338D+03 E-N=-1.458783821468D+04 KE= 4.024781883310D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26378 LenP2D= 58194. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000517804 0.000286288 -0.000812270 2 17 0.000230107 0.001376905 0.000303677 3 17 0.000357694 0.000160283 0.000684188 4 17 0.000527079 0.000289674 0.000302330 5 6 -0.004989529 -0.002502384 0.000533504 6 7 0.003951410 0.002004752 -0.000588280 7 6 -0.000025044 0.000159209 -0.000163222 8 6 -0.000236691 0.000011728 -0.000030242 9 6 -0.000081807 -0.000263657 0.000079916 10 6 0.000104078 -0.000123202 0.000195766 11 6 0.000236845 0.000034483 0.000191467 12 6 0.000061879 0.000181327 -0.000191524 13 1 -0.000263315 0.000253598 -0.000736922 14 1 -0.000702448 -0.000208961 -0.000213722 15 1 -0.000426133 -0.000455044 0.000463563 16 1 0.000305033 -0.000281731 0.000744063 17 1 0.000754413 0.000105194 0.000235178 18 1 0.000519225 0.000409760 -0.000428497 19 13 0.000477282 0.000245115 0.000353513 20 17 -0.000701972 -0.000260815 -0.001168173 21 17 0.000841497 -0.000582211 0.000342492 22 17 -0.000921796 -0.000006223 0.000283172 23 17 0.000499998 -0.000834088 -0.000379979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004989529 RMS 0.000973108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 6 5 8 ITU= 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00159 -0.00062 -0.00002 -0.00000 -0.00000 Eigenvalues --- -0.00000 0.00000 0.00015 0.00035 0.00212 Eigenvalues --- 0.00267 0.00359 0.00691 0.01053 0.01584 Eigenvalues --- 0.01586 0.02370 0.02765 0.03249 0.03309 Eigenvalues --- 0.04582 0.05330 0.06475 0.06773 0.06774 Eigenvalues --- 0.06893 0.07043 0.07075 0.07105 0.07618 Eigenvalues --- 0.09504 0.09511 0.09529 0.10449 0.12679 Eigenvalues --- 0.12746 0.16212 0.18242 0.20386 0.22980 Eigenvalues --- 0.26762 0.29747 0.29762 0.30960 0.33749 Eigenvalues --- 0.42349 0.43229 0.43541 0.58715 0.58928 Eigenvalues --- 0.64384 0.66102 0.67268 0.67322 0.76272 Eigenvalues --- 0.99253 1.07742 1.21584 1.21669 1.46730 Eigenvalues --- 1.57560 1.57607 2.89820 RFO step: Lambda=-1.83668212D-03 EMin=-1.58714430D-03 Quartic linear search produced a step of 0.00967. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.284 B after Tr= -0.002664 0.004161 -0.005717 Rot= 1.000000 -0.000179 -0.000443 -0.000325 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.97627 -0.00052 -0.00014 -0.03155 -0.03880 -2.01506 Y1 5.22734 0.00029 -0.00000 0.02379 0.02706 5.25440 Z1 -1.13232 -0.00081 -0.00003 -0.03532 -0.03740 -1.16972 X2 -7.63201 0.00023 -0.00028 -0.01268 -0.01442 -7.64643 Y2 -3.21824 0.00138 0.00011 0.01624 0.01589 -3.20235 Z2 -0.95995 0.00030 -0.00024 -0.03365 -0.03398 -0.99393 X3 -4.17115 0.00036 -0.00003 -0.00947 -0.01588 -4.18703 Y3 2.11722 0.00016 -0.00006 0.00426 0.00659 2.12381 Z3 -2.62539 0.00068 0.00000 -0.02118 -0.02243 -2.64781 X4 0.71036 0.00053 -0.00004 0.02222 0.02053 0.73090 Y4 2.54371 0.00029 0.00071 0.00377 0.00804 2.55175 Z4 2.95903 0.00030 -0.00047 0.06190 0.05598 3.01501 X5 3.59623 -0.00499 0.00005 0.02735 0.02483 3.62106 Y5 3.60899 -0.00250 0.00039 -0.02820 -0.02227 3.58672 Z5 2.73202 0.00053 -0.00034 -0.00352 -0.01151 2.72051 X6 5.63533 0.00395 0.00014 0.02818 0.02514 5.66048 Y6 4.33125 0.00200 0.00011 -0.03122 -0.02419 4.30706 Z6 2.62673 -0.00059 -0.00024 -0.05520 -0.06463 2.56209 X7 3.26905 -0.00003 0.00003 -0.00145 -0.00005 3.26899 Y7 -3.72280 0.00016 -0.00020 -0.02124 -0.01580 -3.73861 Z7 1.78868 -0.00016 0.00004 0.02015 0.01023 1.79892 X8 4.87271 -0.00024 0.00005 0.00487 0.00405 4.87676 Y8 -2.22963 0.00001 -0.00015 -0.01963 -0.01259 -2.24222 Z8 0.34222 -0.00003 0.00011 0.02992 0.01918 0.36140 X9 4.03205 -0.00008 0.00007 0.01257 0.00908 4.04113 Y9 -1.21737 -0.00026 -0.00005 -0.00973 -0.00231 -1.21967 Z9 -1.93112 0.00008 0.00015 0.03210 0.02251 -1.90861 X10 1.59211 0.00010 0.00006 0.01345 0.00953 1.60164 Y10 -1.71161 -0.00012 0.00002 -0.00017 0.00603 -1.70558 Z10 -2.76323 0.00020 0.00012 0.02545 0.01782 -2.74542 X11 -0.01035 0.00024 0.00004 0.00680 0.00510 -0.00525 Y11 -3.20932 0.00003 -0.00002 -0.00123 0.00337 -3.20595 Z11 -1.31859 0.00019 0.00006 0.01610 0.00929 -1.30930 X12 0.82528 0.00006 0.00003 -0.00033 0.00064 0.82592 Y12 -4.21059 0.00018 -0.00013 -0.01227 -0.00805 -4.21865 Z12 0.95933 -0.00019 0.00002 0.01318 0.00524 0.96457 X13 3.92190 -0.00026 0.00002 -0.00693 -0.00346 3.91844 Y13 -4.49998 0.00025 -0.00028 -0.03063 -0.02550 -4.52547 Z13 3.56628 -0.00074 0.00000 0.01736 0.00655 3.57282 X14 6.77447 -0.00070 0.00006 0.00398 0.00350 6.77796 Y14 -1.84169 -0.00021 -0.00020 -0.02717 -0.01917 -1.86086 Z14 0.99163 -0.00021 0.00013 0.03534 0.02307 1.01470 X15 5.27717 -0.00043 0.00008 0.01756 0.01233 5.28950 Y15 -0.04217 -0.00046 -0.00002 -0.00882 -0.00016 -0.04233 Z15 -3.05272 0.00046 0.00019 0.03958 0.02935 -3.02337 X16 0.93971 0.00031 0.00008 0.01937 0.01338 0.95309 Y16 -0.92978 -0.00028 0.00010 0.00855 0.01505 -0.91473 Z16 -4.53945 0.00074 0.00015 0.02780 0.02106 -4.51839 X17 -1.91321 0.00075 0.00003 0.00773 0.00570 -1.90751 Y17 -3.59687 0.00011 0.00003 0.00585 0.00951 -3.58736 Z17 -1.96652 0.00024 0.00004 0.01061 0.00534 -1.96118 X18 -0.42981 0.00052 0.00002 -0.00446 -0.00175 -0.43157 Y18 -5.36811 0.00041 -0.00017 -0.01443 -0.01147 -5.37958 Z18 2.08840 -0.00043 -0.00003 0.00527 -0.00203 2.08637 X19 -7.23667 0.00048 -0.00005 0.00840 0.00568 -7.23098 Y19 0.51102 0.00025 0.00001 0.00421 0.00355 0.51457 Z19 0.37684 0.00035 -0.00003 -0.01059 -0.00975 0.36709 X20 -5.27532 -0.00070 -0.00001 0.02800 0.02814 -5.24719 Y20 0.92893 -0.00026 -0.00031 -0.02669 -0.02762 0.90131 Z20 3.84437 -0.00117 -0.00002 -0.02042 -0.02118 3.82319 X21 -10.33500 0.00084 0.00009 0.01526 0.01065 -10.32435 Y21 2.94721 -0.00058 0.00023 0.01957 0.01731 2.96452 Z21 -0.16251 0.00034 0.00013 0.02477 0.02939 -0.13312 X22 1.34269 -0.00092 -0.00020 -0.05674 -0.06625 1.27643 Y22 5.87593 -0.00001 0.00018 0.07298 0.07928 5.95521 Z22 -3.07246 0.00028 -0.00004 -0.06260 -0.06736 -3.13982 X23 -3.80928 0.00050 -0.00009 -0.03105 -0.03767 -3.84695 Y23 7.70656 -0.00083 -0.00029 -0.02347 -0.02255 7.68402 Z23 1.24873 -0.00038 0.00031 0.01453 0.01528 1.26401 Item Value Threshold Converged? Maximum Force 0.004990 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.079278 0.001800 NO RMS Displacement 0.024971 0.001200 NO Predicted change in Energy=-1.794652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.066326 2.780509 -0.618988 2 17 0 -4.046315 -1.694609 -0.525964 3 17 0 -2.215680 1.123872 -1.401163 4 17 0 0.386775 1.350329 1.595474 5 6 0 1.916184 1.898012 1.439633 6 7 0 2.995396 2.279198 1.355801 7 6 0 1.729877 -1.978385 0.951945 8 6 0 2.580671 -1.186531 0.191242 9 6 0 2.138474 -0.645422 -1.009992 10 6 0 0.847550 -0.902554 -1.452812 11 6 0 -0.002778 -1.696514 -0.692851 12 6 0 0.437059 -2.232412 0.510426 13 1 0 2.073550 -2.394778 1.890657 14 1 0 3.586744 -0.984727 0.536955 15 1 0 2.799085 -0.022402 -1.599900 16 1 0 0.504356 -0.484056 -2.391029 17 1 0 -1.009411 -1.898349 -1.037809 18 1 0 -0.228375 -2.846751 1.104060 19 13 0 -3.826472 0.272296 0.194254 20 17 0 -2.776692 0.476954 2.023142 21 17 0 -5.463411 1.568756 -0.070443 22 17 0 0.675459 3.151360 -1.661523 23 17 0 -2.035719 4.066206 0.668885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.377329 0.000000 3 Cl 2.162697 3.472899 0.000000 4 Cl 3.010110 5.781387 3.975411 0.000000 5 C 3.729891 7.233387 5.073629 1.631973 0.000000 6 N 4.544084 8.301679 6.007575 2.779415 1.147619 7 C 5.738785 5.969014 5.543333 3.646696 3.911394 8 C 5.449263 6.685018 5.556861 3.636029 3.393292 9 C 4.707508 6.291795 4.716151 3.720206 3.538239 10 C 4.233573 5.043442 3.673207 3.818357 4.165500 11 C 4.602209 4.046980 3.654206 3.830331 4.598969 12 C 5.353982 4.632923 4.685706 3.743780 4.484600 13 H 6.552918 6.616876 6.450928 4.118030 4.319286 14 H 6.096250 7.739335 6.470751 4.100336 3.451924 15 H 4.874414 7.128051 5.147943 4.232499 3.702197 16 H 4.032934 5.064830 3.311173 4.389875 4.726677 17 H 4.697910 3.086467 3.274283 4.408790 5.395292 18 H 5.944502 4.308256 5.098173 4.270290 5.217711 19 Al 3.817185 2.106125 2.421815 4.569138 6.096886 20 Cl 3.900330 3.581281 3.529746 3.309563 4.937912 21 Cl 4.593866 3.586811 3.537866 6.086679 7.539706 22 Cl 2.063547 6.860617 3.540789 3.732973 3.567555 23 Cl 2.061882 6.217487 3.602057 3.755400 4.573036 6 7 8 9 10 6 N 0.000000 7 C 4.460006 0.000000 8 C 3.679603 1.389083 0.000000 9 C 3.858070 2.406853 1.389713 0.000000 10 C 4.756585 2.778268 2.405673 1.388773 0.000000 11 C 5.384451 2.405597 2.777753 2.406311 1.389594 12 C 5.254938 1.389549 2.406411 2.779392 2.406518 13 H 4.793946 1.082901 2.145936 3.387953 3.861165 14 H 3.416637 2.146515 1.082786 2.146080 3.386607 15 H 3.751277 3.388361 2.147345 1.082844 2.145878 16 H 5.280114 3.861399 3.387135 2.145611 1.083132 17 H 6.262568 3.386624 3.860821 3.388182 2.147589 18 H 6.060646 2.147545 3.388260 3.862258 3.387494 19 Al 7.205189 6.042572 6.571124 6.154105 5.093092 20 Cl 6.083620 5.242644 5.901218 5.883748 5.207729 21 Cl 8.607574 8.085226 8.506900 7.973330 6.917120 22 Cl 3.904744 5.852888 5.087227 4.120736 4.062930 23 Cl 5.383063 7.127195 7.009311 6.514749 6.124003 11 12 13 14 15 11 C 0.000000 12 C 1.388712 0.000000 13 H 3.387215 2.146976 0.000000 14 H 3.860535 3.387910 2.471944 0.000000 15 H 3.387599 3.862226 4.282354 2.472372 0.000000 16 H 2.147335 3.388174 4.944297 4.280757 2.470788 17 H 1.083071 2.144972 4.281005 4.943604 4.282495 18 H 2.145421 1.082874 2.474242 4.282975 4.945085 19 Al 4.391333 4.954920 6.693380 7.526840 6.870506 20 Cl 4.449178 4.467345 5.638195 6.696162 6.668215 21 Cl 6.392800 7.042857 8.738495 9.423084 8.552185 22 Cl 4.990012 5.810267 6.732926 5.515080 3.819209 23 Cl 6.260680 6.768480 7.753911 7.559194 6.726027 16 17 18 19 20 16 H 0.000000 17 H 2.474453 0.000000 18 H 4.281924 2.469228 0.000000 19 Al 5.100179 3.763710 4.847938 0.000000 20 Cl 5.583344 4.258494 4.287848 2.118669 0.000000 21 Cl 6.724091 5.726669 6.948508 2.104861 3.576813 22 Cl 3.711834 5.359792 6.666536 5.656881 5.713716 23 Cl 6.043173 6.288245 7.158550 4.222064 3.907145 21 22 23 21 Cl 0.000000 22 Cl 6.536199 0.000000 23 Cl 4.304989 3.690289 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 -0.029098 -1.902940 -0.670869 2 17 0 2.735776 2.707319 -0.541863 3 17 0 1.060437 -0.199667 -1.438354 4 17 0 -1.600795 -0.527330 1.496671 5 6 0 -3.098748 -1.147066 1.308523 6 7 0 -4.156647 -1.578923 1.201844 7 6 0 -3.081626 2.730396 0.794711 8 6 0 -3.875793 1.894421 0.020116 9 6 0 -3.379731 1.366449 -1.165831 10 6 0 -2.091808 1.680721 -1.579571 11 6 0 -1.298188 2.518773 -0.805745 12 6 0 -1.791700 3.041663 0.382342 13 1 0 -3.467095 3.136617 1.721573 14 1 0 -4.879475 1.648091 0.343177 15 1 0 -3.996010 0.709185 -1.766460 16 1 0 -1.706732 1.272377 -2.505932 17 1 0 -0.293966 2.765165 -1.128038 18 1 0 -1.170290 3.690507 0.986882 19 13 0 2.590445 0.737223 0.188452 20 17 0 1.507146 0.496086 1.993188 21 17 0 4.292028 -0.482946 -0.026593 22 17 0 -1.725798 -2.362017 -1.751926 23 17 0 0.967569 -3.133051 0.650055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2592280 0.1717423 0.1335551 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2504.1554201298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2504.1336135532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26362 LenP2D= 58126. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.39D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004596 0.001965 -0.003547 Ang= 0.70 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20046675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2579. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 2585 2271. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2579 2540. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88231092 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80519-101.75116-101.71183-101.71146-101.69076 Alpha occ. eigenvalues -- -101.68539-101.68388 -56.28830 -56.25134 -14.47653 Alpha occ. eigenvalues -- -10.40235 -10.29341 -10.29310 -10.29301 -10.29253 Alpha occ. eigenvalues -- -10.29236 -10.29212 -9.68841 -9.63875 -9.59894 Alpha occ. eigenvalues -- -9.59859 -9.57823 -9.57284 -9.57135 -7.43590 Alpha occ. eigenvalues -- -7.42627 -7.42522 -7.38148 -7.37896 -7.37736 Alpha occ. eigenvalues -- -7.34215 -7.34182 -7.33836 -7.33794 -7.33791 Alpha occ. eigenvalues -- -7.33760 -7.32106 -7.31786 -7.31738 -7.31577 Alpha occ. eigenvalues -- -7.31429 -7.31228 -7.31206 -7.31076 -7.31059 Alpha occ. eigenvalues -- -4.35565 -4.31826 -2.89799 -2.89399 -2.89247 Alpha occ. eigenvalues -- -2.85972 -2.85662 -2.85639 -1.08457 -1.02533 Alpha occ. eigenvalues -- -0.98331 -0.96520 -0.94378 -0.93504 -0.92574 Alpha occ. eigenvalues -- -0.91158 -0.90799 -0.85246 -0.85239 -0.70237 Alpha occ. eigenvalues -- -0.70226 -0.68761 -0.62158 -0.59038 -0.56352 Alpha occ. eigenvalues -- -0.55214 -0.54995 -0.54732 -0.54070 -0.51448 Alpha occ. eigenvalues -- -0.51295 -0.51141 -0.50707 -0.50115 -0.49329 Alpha occ. eigenvalues -- -0.48291 -0.47128 -0.46859 -0.46454 -0.45221 Alpha occ. eigenvalues -- -0.44812 -0.44231 -0.43857 -0.43373 -0.43274 Alpha occ. eigenvalues -- -0.43062 -0.42930 -0.42700 -0.42447 -0.42277 Alpha occ. eigenvalues -- -0.41484 -0.41109 -0.40101 -0.33993 -0.33951 Alpha virt. eigenvalues -- -0.00254 0.02637 0.03895 0.04768 0.05280 Alpha virt. eigenvalues -- 0.06489 0.06611 0.06886 0.08628 0.10090 Alpha virt. eigenvalues -- 0.10442 0.12235 0.12488 0.13880 0.14663 Alpha virt. eigenvalues -- 0.15335 0.15834 0.17068 0.17615 0.17827 Alpha virt. eigenvalues -- 0.18691 0.19233 0.19516 0.20169 0.20235 Alpha virt. eigenvalues -- 0.21113 0.21540 0.22466 0.22702 0.23565 Alpha virt. eigenvalues -- 0.24084 0.24779 0.25675 0.26014 0.27473 Alpha virt. eigenvalues -- 0.27907 0.27937 0.28726 0.28900 0.29431 Alpha virt. eigenvalues -- 0.29499 0.29840 0.30319 0.30985 0.31103 Alpha virt. eigenvalues -- 0.31208 0.31716 0.32714 0.33652 0.34045 Alpha virt. eigenvalues -- 0.34476 0.34494 0.34832 0.36601 0.37931 Alpha virt. eigenvalues -- 0.38611 0.39232 0.39406 0.40106 0.40297 Alpha virt. eigenvalues -- 0.40570 0.40919 0.41741 0.41948 0.42065 Alpha virt. eigenvalues -- 0.42532 0.42903 0.43140 0.43890 0.44701 Alpha virt. eigenvalues -- 0.44723 0.45666 0.46034 0.46402 0.46636 Alpha virt. eigenvalues -- 0.48094 0.48554 0.48631 0.49025 0.49491 Alpha virt. eigenvalues -- 0.49883 0.50022 0.50199 0.50555 0.50934 Alpha virt. eigenvalues -- 0.51773 0.52406 0.52551 0.53100 0.53801 Alpha virt. eigenvalues -- 0.53959 0.54184 0.54583 0.55593 0.56312 Alpha virt. eigenvalues -- 0.56828 0.57110 0.57369 0.57795 0.58339 Alpha virt. eigenvalues -- 0.58929 0.59093 0.59551 0.59675 0.60785 Alpha virt. eigenvalues -- 0.61521 0.62051 0.62471 0.63462 0.63850 Alpha virt. eigenvalues -- 0.64885 0.65864 0.66110 0.66242 0.67137 Alpha virt. eigenvalues -- 0.68059 0.68629 0.69237 0.69550 0.69987 Alpha virt. eigenvalues -- 0.71650 0.72119 0.72999 0.73159 0.73644 Alpha virt. eigenvalues -- 0.74644 0.75041 0.75538 0.76142 0.77105 Alpha virt. eigenvalues -- 0.77691 0.77974 0.78101 0.79906 0.80901 Alpha virt. eigenvalues -- 0.81680 0.82366 0.83313 0.83422 0.84194 Alpha virt. eigenvalues -- 0.84394 0.85015 0.85821 0.86676 0.87598 Alpha virt. eigenvalues -- 0.88033 0.88273 0.88848 0.89465 0.90151 Alpha virt. eigenvalues -- 0.90421 0.91750 0.92811 0.93215 0.93903 Alpha virt. eigenvalues -- 0.94458 0.96318 0.98213 0.99419 1.01144 Alpha virt. eigenvalues -- 1.02619 1.03838 1.05092 1.05408 1.06219 Alpha virt. eigenvalues -- 1.07330 1.08056 1.08950 1.09431 1.10027 Alpha virt. eigenvalues -- 1.10254 1.11131 1.11997 1.12889 1.13430 Alpha virt. eigenvalues -- 1.13999 1.14643 1.15886 1.16544 1.16912 Alpha virt. eigenvalues -- 1.17295 1.17411 1.17680 1.18127 1.18340 Alpha virt. eigenvalues -- 1.18746 1.19101 1.19778 1.20343 1.20925 Alpha virt. eigenvalues -- 1.22338 1.23585 1.25061 1.26088 1.26703 Alpha virt. eigenvalues -- 1.26999 1.28162 1.28667 1.29085 1.30874 Alpha virt. eigenvalues -- 1.31368 1.33727 1.34201 1.35036 1.35807 Alpha virt. eigenvalues -- 1.37745 1.38292 1.40522 1.42098 1.43183 Alpha virt. eigenvalues -- 1.43930 1.44722 1.45688 1.48090 1.51274 Alpha virt. eigenvalues -- 1.53326 1.55866 1.56639 1.58115 1.58882 Alpha virt. eigenvalues -- 1.62582 1.64567 1.65679 1.66257 1.67090 Alpha virt. eigenvalues -- 1.68386 1.68816 1.70199 1.70817 1.72786 Alpha virt. eigenvalues -- 1.75961 1.77768 1.79235 1.80875 1.82189 Alpha virt. eigenvalues -- 1.82989 1.83281 1.83445 1.84080 1.84465 Alpha virt. eigenvalues -- 1.85246 1.85576 1.86156 1.86522 1.86884 Alpha virt. eigenvalues -- 1.87659 1.87805 1.88499 1.89161 1.89417 Alpha virt. eigenvalues -- 1.89797 1.90622 1.91457 1.92534 1.92882 Alpha virt. eigenvalues -- 1.93778 1.94214 1.95016 1.95628 1.95870 Alpha virt. eigenvalues -- 1.96363 1.96536 1.97383 1.97929 1.99125 Alpha virt. eigenvalues -- 1.99845 2.00234 2.00987 2.01777 2.02241 Alpha virt. eigenvalues -- 2.02472 2.03388 2.04339 2.04701 2.05763 Alpha virt. eigenvalues -- 2.06390 2.07285 2.07836 2.08255 2.08496 Alpha virt. eigenvalues -- 2.08968 2.09304 2.10191 2.11721 2.12234 Alpha virt. eigenvalues -- 2.12349 2.13457 2.13848 2.14209 2.14626 Alpha virt. eigenvalues -- 2.14905 2.14976 2.15288 2.15798 2.16304 Alpha virt. eigenvalues -- 2.16641 2.16917 2.17174 2.17380 2.17604 Alpha virt. eigenvalues -- 2.17933 2.18184 2.19150 2.19647 2.21042 Alpha virt. eigenvalues -- 2.21570 2.22408 2.22779 2.24714 2.25630 Alpha virt. eigenvalues -- 2.26051 2.27175 2.28811 2.29473 2.30068 Alpha virt. eigenvalues -- 2.30914 2.31458 2.32089 2.32522 2.33041 Alpha virt. eigenvalues -- 2.33459 2.33954 2.34841 2.35617 2.35789 Alpha virt. eigenvalues -- 2.36731 2.36960 2.36992 2.37663 2.38145 Alpha virt. eigenvalues -- 2.38731 2.39094 2.39585 2.39927 2.41208 Alpha virt. eigenvalues -- 2.42238 2.42718 2.43716 2.44803 2.45366 Alpha virt. eigenvalues -- 2.45807 2.46052 2.46465 2.46831 2.47863 Alpha virt. eigenvalues -- 2.49403 2.49710 2.50261 2.51083 2.52770 Alpha virt. eigenvalues -- 2.53123 2.54972 2.58020 2.58462 2.59148 Alpha virt. eigenvalues -- 2.59562 2.60611 2.61361 2.62609 2.66609 Alpha virt. eigenvalues -- 2.67051 2.69179 2.70308 2.70810 2.71611 Alpha virt. eigenvalues -- 2.73768 2.74059 2.78119 2.78302 2.78615 Alpha virt. eigenvalues -- 2.81717 2.82241 2.83236 2.84766 2.85079 Alpha virt. eigenvalues -- 2.86255 2.87377 2.90194 2.90611 2.90804 Alpha virt. eigenvalues -- 2.91458 2.92110 2.93677 2.94171 2.96744 Alpha virt. eigenvalues -- 2.97119 3.00779 3.00969 3.01797 3.04646 Alpha virt. eigenvalues -- 3.05292 3.05877 3.06035 3.09733 3.11493 Alpha virt. eigenvalues -- 3.13331 3.13924 3.14426 3.14625 3.14803 Alpha virt. eigenvalues -- 3.15115 3.15461 3.16489 3.21470 3.21554 Alpha virt. eigenvalues -- 3.23383 3.24468 3.25748 3.26952 3.27797 Alpha virt. eigenvalues -- 3.29650 3.30958 3.31724 3.33048 3.34065 Alpha virt. eigenvalues -- 3.36711 3.37938 3.38783 3.39672 3.40001 Alpha virt. eigenvalues -- 3.40038 3.40859 3.41874 3.42436 3.44116 Alpha virt. eigenvalues -- 3.49390 3.49732 3.49830 3.50134 3.53489 Alpha virt. eigenvalues -- 3.59157 3.59355 3.63111 3.64221 3.65456 Alpha virt. eigenvalues -- 3.68155 3.69558 3.70301 3.70473 3.76960 Alpha virt. eigenvalues -- 3.78317 3.82263 3.84695 3.84969 3.85431 Alpha virt. eigenvalues -- 3.85851 3.85930 3.86319 3.86376 3.89007 Alpha virt. eigenvalues -- 3.90706 3.91573 3.93738 3.94925 3.96604 Alpha virt. eigenvalues -- 3.96900 3.97233 3.98395 3.99836 4.00348 Alpha virt. eigenvalues -- 4.02546 4.02638 4.03483 4.07274 4.07664 Alpha virt. eigenvalues -- 4.15347 4.18688 4.19033 4.23760 4.24473 Alpha virt. eigenvalues -- 4.25232 4.29942 4.32069 4.32321 4.33125 Alpha virt. eigenvalues -- 4.35817 4.35983 4.40339 4.40595 4.40855 Alpha virt. eigenvalues -- 4.41253 4.41625 4.52106 4.54571 4.55207 Alpha virt. eigenvalues -- 4.57149 4.57420 4.63579 4.67075 4.67499 Alpha virt. eigenvalues -- 4.68945 4.74012 4.74343 4.75325 4.76262 Alpha virt. eigenvalues -- 4.81230 4.84556 4.85050 4.85752 4.86406 Alpha virt. eigenvalues -- 4.86575 4.90611 4.96100 5.07497 5.07715 Alpha virt. eigenvalues -- 5.10604 5.11443 5.14614 5.22023 5.22699 Alpha virt. eigenvalues -- 5.30058 5.30622 5.31212 5.44511 5.45151 Alpha virt. eigenvalues -- 5.52596 5.53138 5.55185 5.63292 5.63756 Alpha virt. eigenvalues -- 5.66540 5.66882 5.67917 5.86939 5.87091 Alpha virt. eigenvalues -- 5.91655 5.94616 6.25936 6.26119 6.31918 Alpha virt. eigenvalues -- 6.89177 7.87785 7.95588 8.09166 8.12106 Alpha virt. eigenvalues -- 8.12962 8.13372 8.14242 8.14466 8.14736 Alpha virt. eigenvalues -- 8.15618 8.15851 8.16929 8.17478 8.18393 Alpha virt. eigenvalues -- 8.19038 8.19927 8.20207 8.20639 8.21730 Alpha virt. eigenvalues -- 8.23158 8.23969 8.24807 8.25744 8.26813 Alpha virt. eigenvalues -- 8.27289 8.27821 8.29755 8.30076 8.30113 Alpha virt. eigenvalues -- 8.31013 8.31762 8.33602 8.33947 8.35588 Alpha virt. eigenvalues -- 8.38043 8.43053 8.47782 9.30308 9.48429 Alpha virt. eigenvalues -- 9.50402 9.52178 9.55258 9.55780 10.81417 Alpha virt. eigenvalues -- 10.82751 10.83588 10.84830 10.86247 10.86632 Alpha virt. eigenvalues -- 10.88372 10.88561 10.88944 10.90053 10.91264 Alpha virt. eigenvalues -- 10.92582 10.94961 11.00444 11.13052 11.16539 Alpha virt. eigenvalues -- 11.23103 11.25109 11.26339 11.26704 11.44570 Alpha virt. eigenvalues -- 22.60228 22.72684 23.27945 23.28724 23.38683 Alpha virt. eigenvalues -- 23.39283 24.24958 24.96230 25.01579 25.03970 Alpha virt. eigenvalues -- 25.08923 25.25219 25.49235 26.59878 32.26379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.969858 -0.000551 0.357509 0.080576 -0.001429 -0.000894 2 Cl -0.000551 16.836671 -0.014734 -0.000005 -0.000000 -0.000000 3 Cl 0.357509 -0.014734 16.616465 -0.002242 0.000164 -0.000000 4 Cl 0.080576 -0.000005 -0.002242 16.484909 0.360545 -0.045491 5 C -0.001429 -0.000000 0.000164 0.360545 4.817793 0.846814 6 N -0.000894 -0.000000 -0.000000 -0.045491 0.846814 6.243464 7 C 0.000167 0.000093 -0.000029 0.006820 -0.002337 -0.000838 8 C -0.000663 -0.000001 0.000124 -0.006693 0.004106 -0.002504 9 C 0.000465 0.000004 -0.000757 0.004930 0.001207 -0.001827 10 C 0.002635 -0.000258 -0.003626 -0.007877 -0.000348 -0.000004 11 C 0.000280 -0.008938 -0.003566 0.004262 -0.000367 0.000019 12 C -0.000243 0.000993 0.000983 -0.010644 0.000094 0.000132 13 H 0.000008 -0.000001 -0.000000 0.000377 -0.000012 -0.000012 14 H 0.000008 -0.000000 0.000000 -0.000237 -0.000025 0.001035 15 H 0.000148 0.000000 -0.000004 -0.000093 0.000523 0.000430 16 H -0.000044 -0.000010 0.000021 -0.000015 -0.000071 -0.000004 17 H -0.000232 0.009629 -0.000659 0.000020 -0.000013 -0.000000 18 H -0.000008 0.000936 0.000011 -0.000391 0.000009 0.000001 19 Al 0.005611 0.464383 0.193768 -0.000594 0.000111 -0.000002 20 Cl 0.012201 -0.015595 -0.017700 -0.000015 0.000568 -0.000012 21 Cl 0.001672 -0.015465 -0.015329 0.000005 0.000000 -0.000000 22 Cl 0.500010 -0.000001 -0.012580 -0.007185 0.004238 -0.001684 23 Cl 0.504046 -0.000006 -0.012874 -0.006446 0.000721 0.000008 7 8 9 10 11 12 1 Al 0.000167 -0.000663 0.000465 0.002635 0.000280 -0.000243 2 Cl 0.000093 -0.000001 0.000004 -0.000258 -0.008938 0.000993 3 Cl -0.000029 0.000124 -0.000757 -0.003626 -0.003566 0.000983 4 Cl 0.006820 -0.006693 0.004930 -0.007877 0.004262 -0.010644 5 C -0.002337 0.004106 0.001207 -0.000348 -0.000367 0.000094 6 N -0.000838 -0.002504 -0.001827 -0.000004 0.000019 0.000132 7 C 4.962349 0.420868 -0.046565 -0.037201 -0.032638 0.448603 8 C 0.420868 5.093352 0.395416 -0.012620 -0.057741 -0.019888 9 C -0.046565 0.395416 5.026762 0.398707 -0.023964 -0.033215 10 C -0.037201 -0.012620 0.398707 5.113157 0.385467 -0.022776 11 C -0.032638 -0.057741 -0.023964 0.385467 5.057294 0.431743 12 C 0.448603 -0.019888 -0.033215 -0.022776 0.431743 4.977095 13 H 0.449519 -0.041509 0.008236 -0.003346 0.009227 -0.041705 14 H -0.039987 0.455634 -0.045953 0.008844 -0.003497 0.008639 15 H 0.008495 -0.042770 0.455591 -0.045806 0.009525 -0.003380 16 H -0.002063 0.006602 -0.032449 0.444719 -0.040252 0.005885 17 H 0.003436 -0.001234 0.003592 -0.032480 0.423357 -0.026419 18 H -0.035876 0.007851 -0.002880 0.008604 -0.041589 0.444847 19 Al -0.000128 0.000062 -0.000239 0.000095 0.000368 0.001138 20 Cl -0.000503 0.000072 -0.000049 -0.000269 -0.000389 0.001282 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000040 -0.000000 22 Cl 0.000223 -0.001115 -0.001342 -0.002087 0.000121 -0.000077 23 Cl 0.000003 0.000002 0.000003 -0.000033 -0.000003 0.000000 13 14 15 16 17 18 1 Al 0.000008 0.000008 0.000148 -0.000044 -0.000232 -0.000008 2 Cl -0.000001 -0.000000 0.000000 -0.000010 0.009629 0.000936 3 Cl -0.000000 0.000000 -0.000004 0.000021 -0.000659 0.000011 4 Cl 0.000377 -0.000237 -0.000093 -0.000015 0.000020 -0.000391 5 C -0.000012 -0.000025 0.000523 -0.000071 -0.000013 0.000009 6 N -0.000012 0.001035 0.000430 -0.000004 -0.000000 0.000001 7 C 0.449519 -0.039987 0.008495 -0.002063 0.003436 -0.035876 8 C -0.041509 0.455634 -0.042770 0.006602 -0.001234 0.007851 9 C 0.008236 -0.045953 0.455591 -0.032449 0.003592 -0.002880 10 C -0.003346 0.008844 -0.045806 0.444719 -0.032480 0.008604 11 C 0.009227 -0.003497 0.009525 -0.040252 0.423357 -0.041589 12 C -0.041705 0.008639 -0.003380 0.005885 -0.026419 0.444847 13 H 0.486763 -0.004474 -0.000094 0.000028 -0.000114 -0.004503 14 H -0.004474 0.479149 -0.004342 -0.000095 0.000035 -0.000104 15 H -0.000094 -0.004342 0.483022 -0.003916 -0.000126 0.000023 16 H 0.000028 -0.000095 -0.003916 0.470474 -0.002661 -0.000091 17 H -0.000114 0.000035 -0.000126 -0.002661 0.476158 -0.004078 18 H -0.004503 -0.000104 0.000023 -0.000091 -0.004078 0.488503 19 Al -0.000005 0.000001 -0.000003 0.000075 0.000293 0.000292 20 Cl -0.000011 0.000001 0.000000 -0.000002 -0.000575 0.000357 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000012 0.000000 22 Cl 0.000001 -0.000016 0.001597 0.001052 -0.000027 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005611 0.012201 0.001672 0.500010 0.504046 2 Cl 0.464383 -0.015595 -0.015465 -0.000001 -0.000006 3 Cl 0.193768 -0.017700 -0.015329 -0.012580 -0.012874 4 Cl -0.000594 -0.000015 0.000005 -0.007185 -0.006446 5 C 0.000111 0.000568 0.000000 0.004238 0.000721 6 N -0.000002 -0.000012 -0.000000 -0.001684 0.000008 7 C -0.000128 -0.000503 -0.000000 0.000223 0.000003 8 C 0.000062 0.000072 0.000000 -0.001115 0.000002 9 C -0.000239 -0.000049 -0.000000 -0.001342 0.000003 10 C 0.000095 -0.000269 0.000011 -0.002087 -0.000033 11 C 0.000368 -0.000389 -0.000040 0.000121 -0.000003 12 C 0.001138 0.001282 -0.000000 -0.000077 0.000000 13 H -0.000005 -0.000011 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000016 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001597 0.000001 16 H 0.000075 -0.000002 0.000000 0.001052 -0.000000 17 H 0.000293 -0.000575 0.000012 -0.000027 0.000000 18 H 0.000292 0.000357 0.000000 -0.000000 -0.000000 19 Al 10.897540 0.435519 0.469008 0.000030 0.002518 20 Cl 0.435519 16.881540 -0.015586 -0.000020 -0.004548 21 Cl 0.469008 -0.015586 16.837533 -0.000003 -0.000632 22 Cl 0.000030 -0.000020 -0.000003 16.678927 -0.010846 23 Cl 0.002518 -0.004548 -0.000632 -0.010846 16.673395 Mulliken charges: 1 1 Al 0.568871 2 Cl -0.257144 3 Cl -0.084946 4 Cl 0.145482 5 C -0.032288 6 N -0.038631 7 C -0.102410 8 C -0.197349 9 C -0.105673 10 C -0.193509 11 C -0.108676 12 C -0.163087 13 H 0.141629 14 H 0.145384 15 H 0.141180 16 H 0.152815 17 H 0.152087 18 H 0.138087 19 Al 0.530158 20 Cl -0.276268 21 Cl -0.261188 22 Cl -0.149215 23 Cl -0.145308 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.568871 2 Cl -0.257144 3 Cl -0.084946 4 Cl 0.145482 5 C -0.032288 6 N -0.038631 7 C 0.039218 8 C -0.051965 9 C 0.035507 10 C -0.040693 11 C 0.043411 12 C -0.025000 19 Al 0.530158 20 Cl -0.276268 21 Cl -0.261188 22 Cl -0.149215 23 Cl -0.145308 Electronic spatial extent (au): = 8173.4155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1540 Y= -1.3342 Z= -1.3436 Tot= 2.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1801 YY= -165.9895 ZZ= -153.7280 XY= -8.9138 XZ= -3.0417 YZ= 7.7864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8809 YY= 3.3098 ZZ= 15.5712 XY= -8.9138 XZ= -3.0417 YZ= 7.7864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7876 YYY= -37.5272 ZZZ= -3.9449 XYY= 20.6118 XXY= 23.6025 XXZ= -5.3196 XZZ= -0.0675 YZZ= -9.1013 YYZ= 10.6083 XYZ= -12.2856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6524.8326 YYYY= -3589.0186 ZZZZ= -1414.0516 XXXY= -155.3180 XXXZ= 93.1489 YYYX= 9.5784 YYYZ= 87.6935 ZZZX= -24.5405 ZZZY= 18.3192 XXYY= -1726.9301 XXZZ= -1227.3423 YYZZ= -811.1825 XXYZ= 106.1257 YYXZ= -32.9930 ZZXY= -6.7014 N-N= 2.504133613553D+03 E-N=-1.458067259541D+04 KE= 4.024778321896D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26362 LenP2D= 58126. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000661148 0.000811019 -0.000873254 2 17 0.000206983 0.001114157 0.000254986 3 17 0.000614855 0.000080780 0.000579607 4 17 0.000895024 0.000519816 -0.000636165 5 6 -0.002067745 -0.000924149 0.000602268 6 7 0.000829608 0.000633563 -0.000420497 7 6 0.000017922 0.000069904 -0.000144747 8 6 -0.000142784 -0.000093679 -0.000060642 9 6 -0.000120113 -0.000164540 0.000083900 10 6 0.000052828 0.000034169 0.000176333 11 6 0.000174126 0.000047346 0.000192187 12 6 0.000029145 0.000150208 -0.000167948 13 1 -0.000199960 0.000199074 -0.000530589 14 1 -0.000537061 -0.000153184 -0.000160432 15 1 -0.000305251 -0.000349536 0.000343754 16 1 0.000228899 -0.000205025 0.000535735 17 1 0.000576533 0.000061135 0.000183413 18 1 0.000366100 0.000308174 -0.000297812 19 13 0.000288211 0.000259973 0.000317092 20 17 -0.000619809 -0.000231251 -0.000880262 21 17 0.000709295 -0.000521448 0.000314927 22 17 -0.001165576 -0.000605103 0.001142783 23 17 0.000829918 -0.001041404 -0.000554636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067745 RMS 0.000564356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 7 5 8 9 DE= -8.20D-05 DEPred=-1.79D-04 R= 4.57D-01 Trust test= 4.57D-01 RLast= 2.07D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00140 -0.00006 -0.00002 -0.00000 -0.00000 Eigenvalues --- 0.00000 0.00011 0.00031 0.00082 0.00226 Eigenvalues --- 0.00269 0.00541 0.00697 0.01241 0.01584 Eigenvalues --- 0.01586 0.02369 0.02765 0.03249 0.03335 Eigenvalues --- 0.04582 0.05340 0.06475 0.06773 0.06774 Eigenvalues --- 0.06893 0.07043 0.07076 0.07105 0.07618 Eigenvalues --- 0.09504 0.09511 0.09527 0.10451 0.12681 Eigenvalues --- 0.12746 0.16212 0.18242 0.20381 0.22987 Eigenvalues --- 0.26766 0.29747 0.29762 0.30961 0.33746 Eigenvalues --- 0.42358 0.43228 0.43541 0.58706 0.58927 Eigenvalues --- 0.64386 0.66102 0.67267 0.67322 0.76274 Eigenvalues --- 0.99253 1.07742 1.21585 1.21668 1.46730 Eigenvalues --- 1.57560 1.57607 2.89853 RFO step: Lambda=-1.40054823D-03 EMin=-1.39931143D-03 I= 1 Eig= -1.40D-03 Dot1= -2.05D-05 I= 1 Stepn= -5.30D-01 RXN= 5.30D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.05D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.30D-01 in eigenvector direction(s). Step.Grad= -2.07D-04. Quartic linear search produced a step of 0.05739. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.400 B after Tr= -0.001336 -0.001298 -0.006112 Rot= 1.000000 -0.000009 -0.000344 -0.000214 Ang= -0.05 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.01506 -0.00066 -0.00223 -0.02867 -0.03529 -2.05036 Y1 5.25440 0.00081 0.00155 0.02608 0.02548 5.27988 Z1 -1.16972 -0.00087 -0.00215 -0.00447 -0.01123 -1.18095 X2 -7.64643 0.00021 -0.00083 0.01803 0.01655 -7.62988 Y2 -3.20235 0.00111 0.00091 -0.00276 -0.00639 -3.20873 Z2 -0.99393 0.00025 -0.00195 -0.00765 -0.01052 -1.00444 X3 -4.18703 0.00061 -0.00091 -0.01335 -0.01834 -4.20536 Y3 2.12381 0.00008 0.00038 0.01518 0.01251 2.13632 Z3 -2.64781 0.00058 -0.00129 -0.00706 -0.01152 -2.65934 X4 0.73090 0.00090 0.00118 0.02295 0.02374 0.75463 Y4 2.55175 0.00052 0.00046 -0.02377 -0.02433 2.52742 Z4 3.01501 -0.00064 0.00321 -0.07286 -0.07624 2.93877 X5 3.62106 -0.00207 0.00142 0.04246 0.04290 3.66397 Y5 3.58672 -0.00092 -0.00128 -0.07366 -0.07472 3.51200 Z5 2.72051 0.00060 -0.00066 -0.02859 -0.03783 2.68269 X6 5.66048 0.00083 0.00144 0.05522 0.05529 5.71577 Y6 4.30706 0.00063 -0.00139 -0.10408 -0.10437 4.20269 Z6 2.56209 -0.00042 -0.00371 -0.00102 -0.01470 2.54739 X7 3.26899 0.00002 -0.00000 -0.00436 -0.00285 3.26614 Y7 -3.73861 0.00007 -0.00091 0.00705 0.00621 -3.73239 Z7 1.79892 -0.00014 0.00059 0.02047 0.01263 1.81155 X8 4.87676 -0.00014 0.00023 -0.00123 -0.00111 4.87565 Y8 -2.24222 -0.00009 -0.00072 0.00896 0.00902 -2.23320 Z8 0.36140 -0.00006 0.00110 0.02623 0.01782 0.37922 X9 4.04113 -0.00012 0.00052 0.00269 0.00109 4.04222 Y9 -1.21967 -0.00016 -0.00013 0.01545 0.01578 -1.20389 Z9 -1.90861 0.00008 0.00129 0.02779 0.02017 -1.88844 X10 1.60164 0.00005 0.00055 0.00356 0.00161 1.60325 Y10 -1.70558 0.00003 0.00035 0.01972 0.01951 -1.68607 Z10 -2.74542 0.00018 0.00102 0.02333 0.01711 -2.72831 X11 -0.00525 0.00017 0.00029 0.00067 0.00010 -0.00515 Y11 -3.20595 0.00005 0.00019 0.01707 0.01599 -3.18996 Z11 -1.30930 0.00019 0.00053 0.01718 0.01155 -1.29775 X12 0.82592 0.00003 0.00004 -0.00341 -0.00224 0.82368 Y12 -4.21865 0.00015 -0.00046 0.01093 0.00951 -4.20914 Z12 0.96457 -0.00017 0.00030 0.01584 0.00938 0.97395 X13 3.91844 -0.00020 -0.00020 -0.00765 -0.00478 3.91366 Y13 -4.52547 0.00020 -0.00146 0.00290 0.00175 -4.52372 Z13 3.57282 -0.00053 0.00038 0.01979 0.01128 3.58410 X14 6.77796 -0.00054 0.00020 -0.00220 -0.00183 6.77614 Y14 -1.86086 -0.00015 -0.00110 0.00662 0.00710 -1.85376 Z14 1.01470 -0.00016 0.00132 0.03012 0.02063 1.03533 X15 5.28950 -0.00031 0.00071 0.00492 0.00225 5.29175 Y15 -0.04233 -0.00035 -0.00001 0.01775 0.01876 -0.02358 Z15 -3.02337 0.00034 0.00168 0.03278 0.02471 -2.99867 X16 0.95309 0.00023 0.00077 0.00656 0.00328 0.95637 Y16 -0.91473 -0.00021 0.00086 0.02505 0.02511 -0.88963 Z16 -4.51839 0.00054 0.00121 0.02458 0.01900 -4.49939 X17 -1.90751 0.00058 0.00033 0.00138 0.00056 -1.90695 Y17 -3.58736 0.00006 0.00055 0.02020 0.01867 -3.56869 Z17 -1.96118 0.00018 0.00031 0.01364 0.00909 -1.95209 X18 -0.43157 0.00037 -0.00010 -0.00601 -0.00371 -0.43528 Y18 -5.37958 0.00031 -0.00066 0.00952 0.00734 -5.37224 Z18 2.08637 -0.00030 -0.00012 0.01138 0.00536 2.09173 X19 -7.23098 0.00029 0.00033 0.00269 0.00171 -7.22927 Y19 0.51457 0.00026 0.00020 -0.00429 -0.00848 0.50609 Z19 0.36709 0.00032 -0.00056 -0.00151 -0.00320 0.36388 X20 -5.24719 -0.00062 0.00161 0.00980 0.01233 -5.23486 Y20 0.90131 -0.00023 -0.00159 -0.00138 -0.00657 0.89474 Z20 3.82319 -0.00088 -0.00122 -0.00593 -0.00964 3.81355 X21 -10.32435 0.00071 0.00061 -0.00943 -0.01149 -10.33585 Y21 2.96452 -0.00052 0.00099 -0.01808 -0.02280 2.94172 Z21 -0.13312 0.00031 0.00169 0.01395 0.01669 -0.11643 X22 1.27643 -0.00117 -0.00380 -0.02009 -0.02994 1.24649 Y22 5.95521 -0.00061 0.00455 0.02695 0.03079 5.98600 Z22 -3.13982 0.00114 -0.00387 0.01193 0.00120 -3.13862 X23 -3.84695 0.00083 -0.00216 -0.04390 -0.04983 -3.89678 Y23 7.68402 -0.00104 -0.00129 0.02841 0.02413 7.70815 Z23 1.26401 -0.00055 0.00088 -0.01933 -0.02175 1.24226 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.104369 0.001800 NO RMS Displacement 0.025648 0.001200 NO Predicted change in Energy=-3.910815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.085004 2.793991 -0.624930 2 17 0 -4.037556 -1.697989 -0.531529 3 17 0 -2.225383 1.130492 -1.407261 4 17 0 0.399335 1.337452 1.555132 5 6 0 1.938888 1.858471 1.419616 6 7 0 3.024657 2.223969 1.348022 7 6 0 1.728369 -1.975098 0.958630 8 6 0 2.580084 -1.181758 0.200673 9 6 0 2.139053 -0.637071 -0.999320 10 6 0 0.848404 -0.892232 -1.443759 11 6 0 -0.002726 -1.688053 -0.686742 12 6 0 0.435875 -2.227381 0.515392 13 1 0 2.071022 -2.393851 1.896626 14 1 0 3.585777 -0.980969 0.547873 15 1 0 2.800274 -0.012477 -1.586827 16 1 0 0.506091 -0.470770 -2.380974 17 1 0 -1.009116 -1.888470 -1.033001 18 1 0 -0.230340 -2.842865 1.106896 19 13 0 -3.825565 0.267811 0.192559 20 17 0 -2.770169 0.473478 2.018041 21 17 0 -5.469494 1.556693 -0.061610 22 17 0 0.659613 3.167654 -1.660888 23 17 0 -2.062089 4.078975 0.657377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.376260 0.000000 3 Cl 2.163270 3.471481 0.000000 4 Cl 3.012878 5.766633 3.963301 0.000000 5 C 3.768194 7.223106 5.085503 1.630965 0.000000 6 N 4.594211 8.293932 6.029113 2.778690 1.147871 7 C 5.759075 5.961817 5.556464 3.618720 3.866921 8 C 5.470015 6.678007 5.569961 3.596755 3.337655 9 C 4.723018 6.284494 4.726415 3.667504 3.481242 10 C 4.242262 5.035277 3.679798 3.763842 4.117577 11 C 4.611275 4.037826 3.661085 3.786995 4.558995 12 C 5.369132 4.624704 4.696190 3.713547 4.446443 13 H 6.575139 6.610211 6.464964 4.102899 4.281033 14 H 6.118985 7.732686 6.484628 4.067316 3.396263 15 H 4.888444 7.121132 5.157117 4.178363 3.644328 16 H 4.034097 5.056801 3.312568 4.332896 4.682174 17 H 4.700821 3.075583 3.276203 4.369066 5.361494 18 H 5.958508 4.300008 5.107715 4.251171 5.187090 19 Al 3.815829 2.105615 2.421617 4.566237 6.104489 20 Cl 3.899982 3.580761 3.530036 3.317604 4.944850 21 Cl 4.590424 3.586673 3.537892 6.091393 7.561033 22 Cl 2.063134 6.856626 3.540841 3.709469 3.583295 23 Cl 2.061599 6.220070 3.603186 3.792165 4.638907 6 7 8 9 10 6 N 0.000000 7 C 4.411819 0.000000 8 C 3.621191 1.388995 0.000000 9 C 3.805241 2.406771 1.389667 0.000000 10 C 4.716018 2.778203 2.405555 1.388671 0.000000 11 C 5.348759 2.405481 2.777544 2.406135 1.389543 12 C 5.216280 1.389478 2.406244 2.779253 2.406465 13 H 4.747067 1.082867 2.145826 3.387832 3.861066 14 H 3.350630 2.146387 1.082719 2.145945 3.386396 15 H 3.696671 3.388247 2.147291 1.082819 2.145748 16 H 5.245017 3.861337 3.387012 2.145504 1.083134 17 H 6.233197 3.386433 3.860538 3.387934 2.147462 18 H 6.027101 2.147451 3.388067 3.862084 3.387403 19 Al 7.217146 6.038518 6.567622 6.149476 5.086181 20 Cl 6.090415 5.230175 5.887940 5.868411 5.190694 21 Cl 8.636140 8.082306 8.506680 7.973825 6.915447 22 Cl 3.941765 5.869583 5.105977 4.135498 4.070069 23 Cl 5.458298 7.149135 7.030907 6.529573 6.131773 11 12 13 14 15 11 C 0.000000 12 C 1.388658 0.000000 13 H 3.387089 2.146911 0.000000 14 H 3.860258 3.387695 2.471812 0.000000 15 H 3.387406 3.862060 4.282195 2.472233 0.000000 16 H 2.147346 3.388147 4.944200 4.280527 2.470623 17 H 1.082997 2.144849 4.280815 4.943254 4.282234 18 H 2.145352 1.082839 2.474178 4.282746 4.944883 19 Al 4.383227 4.948745 6.690145 7.524207 6.866333 20 Cl 4.432472 4.453236 5.627917 6.683926 6.652899 21 Cl 6.387857 7.037437 8.735037 9.423859 8.554393 22 Cl 4.996553 5.821739 6.751171 5.536436 3.834207 23 Cl 6.269469 6.784549 7.779192 7.583760 6.739362 16 17 18 19 20 16 H 0.000000 17 H 2.474420 0.000000 18 H 4.281869 2.469114 0.000000 19 Al 5.092330 3.752857 4.841277 0.000000 20 Cl 5.565682 4.241340 4.275400 2.118619 0.000000 21 Cl 6.722921 5.719067 6.940479 2.104357 3.575564 22 Cl 3.712172 5.361276 6.676749 5.653422 5.705831 23 Cl 6.043782 6.290988 7.174206 4.225029 3.918213 21 22 23 21 Cl 0.000000 22 Cl 6.535965 0.000000 23 Cl 4.299913 3.689515 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.000206 -1.921882 -0.655877 2 17 0 2.709079 2.721126 -0.562856 3 17 0 1.070888 -0.212071 -1.436851 4 17 0 -1.613258 -0.513895 1.463496 5 6 0 -3.119360 -1.117710 1.298836 6 7 0 -4.182245 -1.541247 1.206646 7 6 0 -3.099219 2.714376 0.781348 8 6 0 -3.888616 1.865874 0.015708 9 6 0 -3.389390 1.327599 -1.164210 10 6 0 -2.103143 1.644176 -1.581048 11 6 0 -1.314436 2.495109 -0.816403 12 6 0 -1.811008 3.028194 0.365802 13 1 0 -3.486996 3.128238 1.703816 14 1 0 -4.890799 1.617246 0.341432 15 1 0 -4.001798 0.660207 -1.757542 16 1 0 -1.715582 1.227601 -2.502700 17 1 0 -0.311562 2.743417 -1.141163 18 1 0 -1.193237 3.686813 0.963398 19 13 0 2.582577 0.757802 0.187456 20 17 0 1.493713 0.523576 1.989692 21 17 0 4.297920 -0.445786 -0.005656 22 17 0 -1.695629 -2.402774 -1.727979 23 17 0 1.010849 -3.134143 0.670478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2598536 0.1717692 0.1332959 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2504.9006102223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2504.8787146999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26365 LenP2D= 58157. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.32D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.004290 0.001157 -0.003505 Ang= 0.65 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 19876428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2573. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2573 1313. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2570 1262. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88223632 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80461-101.75125-101.71173-101.71169-101.69076 Alpha occ. eigenvalues -- -101.68541-101.68390 -56.28835 -56.25124 -14.47626 Alpha occ. eigenvalues -- -10.40217 -10.29346 -10.29316 -10.29306 -10.29259 Alpha occ. eigenvalues -- -10.29240 -10.29217 -9.68788 -9.63883 -9.59886 Alpha occ. eigenvalues -- -9.59881 -9.57823 -9.57287 -9.57137 -7.43537 Alpha occ. eigenvalues -- -7.42573 -7.42471 -7.38155 -7.37904 -7.37743 Alpha occ. eigenvalues -- -7.34207 -7.34204 -7.33827 -7.33817 -7.33783 Alpha occ. eigenvalues -- -7.33781 -7.32105 -7.31786 -7.31738 -7.31581 Alpha occ. eigenvalues -- -7.31431 -7.31231 -7.31210 -7.31078 -7.31061 Alpha occ. eigenvalues -- -4.35571 -4.31819 -2.89806 -2.89404 -2.89253 Alpha occ. eigenvalues -- -2.85963 -2.85654 -2.85631 -1.08433 -1.02499 Alpha occ. eigenvalues -- -0.98335 -0.96537 -0.94387 -0.93512 -0.92578 Alpha occ. eigenvalues -- -0.91160 -0.90805 -0.85260 -0.85253 -0.70249 Alpha occ. eigenvalues -- -0.70237 -0.68760 -0.62171 -0.59023 -0.56314 Alpha occ. eigenvalues -- -0.55224 -0.55006 -0.54733 -0.54080 -0.51458 Alpha occ. eigenvalues -- -0.51305 -0.51155 -0.50712 -0.50096 -0.49334 Alpha occ. eigenvalues -- -0.48294 -0.47129 -0.46848 -0.46450 -0.45213 Alpha occ. eigenvalues -- -0.44830 -0.44170 -0.43843 -0.43364 -0.43305 Alpha occ. eigenvalues -- -0.43067 -0.42939 -0.42705 -0.42453 -0.42277 Alpha occ. eigenvalues -- -0.41486 -0.41111 -0.40102 -0.34010 -0.33957 Alpha virt. eigenvalues -- -0.00321 0.02611 0.03889 0.04758 0.05335 Alpha virt. eigenvalues -- 0.06503 0.06621 0.07053 0.08632 0.10080 Alpha virt. eigenvalues -- 0.10393 0.12253 0.12482 0.13926 0.14702 Alpha virt. eigenvalues -- 0.15357 0.15833 0.17067 0.17599 0.17818 Alpha virt. eigenvalues -- 0.18714 0.19240 0.19517 0.20148 0.20266 Alpha virt. eigenvalues -- 0.21107 0.21544 0.22451 0.22698 0.23555 Alpha virt. eigenvalues -- 0.24131 0.24776 0.25691 0.25982 0.27445 Alpha virt. eigenvalues -- 0.27884 0.27999 0.28723 0.28924 0.29445 Alpha virt. eigenvalues -- 0.29511 0.29836 0.30310 0.30922 0.31150 Alpha virt. eigenvalues -- 0.31209 0.31739 0.32719 0.33645 0.34017 Alpha virt. eigenvalues -- 0.34429 0.34510 0.34808 0.36620 0.37923 Alpha virt. eigenvalues -- 0.38673 0.39233 0.39528 0.40143 0.40269 Alpha virt. eigenvalues -- 0.40572 0.40920 0.41726 0.41943 0.42054 Alpha virt. eigenvalues -- 0.42522 0.42894 0.43133 0.43873 0.44745 Alpha virt. eigenvalues -- 0.44796 0.45727 0.46062 0.46368 0.46705 Alpha virt. eigenvalues -- 0.48101 0.48536 0.48602 0.49031 0.49503 Alpha virt. eigenvalues -- 0.49922 0.50066 0.50148 0.50611 0.50937 Alpha virt. eigenvalues -- 0.51806 0.52417 0.52564 0.53194 0.53704 Alpha virt. eigenvalues -- 0.53932 0.54140 0.54542 0.55638 0.56297 Alpha virt. eigenvalues -- 0.56878 0.57139 0.57349 0.57791 0.58291 Alpha virt. eigenvalues -- 0.59007 0.59126 0.59547 0.59739 0.60830 Alpha virt. eigenvalues -- 0.61474 0.62107 0.62514 0.63465 0.63819 Alpha virt. eigenvalues -- 0.64923 0.65920 0.66119 0.66254 0.67124 Alpha virt. eigenvalues -- 0.68109 0.68603 0.69303 0.69696 0.70111 Alpha virt. eigenvalues -- 0.71585 0.72133 0.73065 0.73305 0.73745 Alpha virt. eigenvalues -- 0.74772 0.75265 0.75703 0.76218 0.77078 Alpha virt. eigenvalues -- 0.77750 0.77902 0.78315 0.79961 0.80911 Alpha virt. eigenvalues -- 0.81684 0.82528 0.83309 0.83457 0.84128 Alpha virt. eigenvalues -- 0.84466 0.85069 0.85986 0.86626 0.87641 Alpha virt. eigenvalues -- 0.88071 0.88426 0.88845 0.89639 0.90179 Alpha virt. eigenvalues -- 0.90507 0.91637 0.92974 0.93303 0.93904 Alpha virt. eigenvalues -- 0.94371 0.96208 0.98151 0.99424 1.01243 Alpha virt. eigenvalues -- 1.02579 1.03833 1.05063 1.05435 1.06247 Alpha virt. eigenvalues -- 1.07530 1.08142 1.08990 1.09490 1.10022 Alpha virt. eigenvalues -- 1.10430 1.11077 1.12007 1.13034 1.13455 Alpha virt. eigenvalues -- 1.14001 1.14530 1.15854 1.16546 1.16926 Alpha virt. eigenvalues -- 1.17254 1.17448 1.17822 1.18203 1.18370 Alpha virt. eigenvalues -- 1.18818 1.19059 1.19899 1.20329 1.20985 Alpha virt. eigenvalues -- 1.22261 1.23599 1.25037 1.26062 1.26675 Alpha virt. eigenvalues -- 1.26990 1.28190 1.28714 1.29205 1.30830 Alpha virt. eigenvalues -- 1.31367 1.33839 1.34355 1.35094 1.35950 Alpha virt. eigenvalues -- 1.37774 1.38315 1.40520 1.41993 1.43186 Alpha virt. eigenvalues -- 1.43875 1.44720 1.45726 1.48144 1.51267 Alpha virt. eigenvalues -- 1.53714 1.55898 1.56575 1.58304 1.58834 Alpha virt. eigenvalues -- 1.62786 1.64553 1.65710 1.66281 1.66993 Alpha virt. eigenvalues -- 1.68846 1.68976 1.70270 1.71150 1.72921 Alpha virt. eigenvalues -- 1.75970 1.77922 1.79472 1.80952 1.82161 Alpha virt. eigenvalues -- 1.82959 1.83359 1.83438 1.84068 1.84663 Alpha virt. eigenvalues -- 1.85257 1.85565 1.86267 1.86538 1.86897 Alpha virt. eigenvalues -- 1.87726 1.88019 1.88518 1.89229 1.89468 Alpha virt. eigenvalues -- 1.89895 1.90731 1.91432 1.92585 1.93035 Alpha virt. eigenvalues -- 1.93804 1.94331 1.94939 1.95684 1.95865 Alpha virt. eigenvalues -- 1.96412 1.96589 1.97385 1.98032 1.99172 Alpha virt. eigenvalues -- 1.99811 2.00343 2.01052 2.01812 2.02217 Alpha virt. eigenvalues -- 2.02555 2.03458 2.04424 2.04815 2.05767 Alpha virt. eigenvalues -- 2.06460 2.07362 2.07888 2.08270 2.08618 Alpha virt. eigenvalues -- 2.09013 2.09392 2.10278 2.11803 2.12237 Alpha virt. eigenvalues -- 2.12417 2.13457 2.13886 2.14237 2.14619 Alpha virt. eigenvalues -- 2.14973 2.15001 2.15286 2.15839 2.16285 Alpha virt. eigenvalues -- 2.16663 2.16907 2.17182 2.17372 2.17603 Alpha virt. eigenvalues -- 2.17934 2.18238 2.19172 2.19674 2.21138 Alpha virt. eigenvalues -- 2.21803 2.22382 2.22992 2.24692 2.25631 Alpha virt. eigenvalues -- 2.26068 2.27184 2.28990 2.29454 2.30064 Alpha virt. eigenvalues -- 2.30851 2.31595 2.32102 2.32571 2.33059 Alpha virt. eigenvalues -- 2.33437 2.34011 2.34748 2.35541 2.35803 Alpha virt. eigenvalues -- 2.36785 2.36948 2.37034 2.37660 2.38084 Alpha virt. eigenvalues -- 2.38760 2.39057 2.39439 2.39956 2.41238 Alpha virt. eigenvalues -- 2.42186 2.42693 2.43693 2.44815 2.45345 Alpha virt. eigenvalues -- 2.45851 2.46040 2.46483 2.46933 2.47842 Alpha virt. eigenvalues -- 2.49448 2.49664 2.50291 2.51013 2.52744 Alpha virt. eigenvalues -- 2.53367 2.54989 2.58024 2.58482 2.59191 Alpha virt. eigenvalues -- 2.59607 2.60613 2.61490 2.62901 2.66668 Alpha virt. eigenvalues -- 2.67094 2.69182 2.70353 2.70839 2.71620 Alpha virt. eigenvalues -- 2.73763 2.74112 2.78224 2.78345 2.78654 Alpha virt. eigenvalues -- 2.81762 2.82246 2.83345 2.84756 2.85095 Alpha virt. eigenvalues -- 2.86423 2.87357 2.90228 2.90598 2.90881 Alpha virt. eigenvalues -- 2.91514 2.92181 2.93738 2.94274 2.96895 Alpha virt. eigenvalues -- 2.97249 3.00904 3.01079 3.02001 3.04723 Alpha virt. eigenvalues -- 3.05557 3.05952 3.06358 3.09888 3.11973 Alpha virt. eigenvalues -- 3.13360 3.14054 3.14477 3.14716 3.14837 Alpha virt. eigenvalues -- 3.15269 3.15586 3.16786 3.21490 3.21631 Alpha virt. eigenvalues -- 3.23443 3.24555 3.25919 3.26969 3.27928 Alpha virt. eigenvalues -- 3.29686 3.31110 3.31718 3.33176 3.33961 Alpha virt. eigenvalues -- 3.36703 3.37968 3.38739 3.39660 3.40045 Alpha virt. eigenvalues -- 3.40084 3.40945 3.41708 3.42497 3.44193 Alpha virt. eigenvalues -- 3.49410 3.49781 3.49863 3.50145 3.53640 Alpha virt. eigenvalues -- 3.59185 3.59401 3.63098 3.64243 3.65576 Alpha virt. eigenvalues -- 3.68262 3.69571 3.70517 3.70795 3.76965 Alpha virt. eigenvalues -- 3.78330 3.82235 3.84745 3.85008 3.85454 Alpha virt. eigenvalues -- 3.85868 3.85967 3.86356 3.86423 3.89011 Alpha virt. eigenvalues -- 3.90656 3.91699 3.93911 3.94848 3.96759 Alpha virt. eigenvalues -- 3.97153 3.97272 3.98450 3.99890 4.00470 Alpha virt. eigenvalues -- 4.02571 4.02691 4.03695 4.07328 4.07761 Alpha virt. eigenvalues -- 4.15374 4.18734 4.19073 4.23866 4.24505 Alpha virt. eigenvalues -- 4.25330 4.29990 4.32081 4.32349 4.33218 Alpha virt. eigenvalues -- 4.35835 4.36055 4.40366 4.40642 4.40924 Alpha virt. eigenvalues -- 4.41283 4.41706 4.52257 4.54652 4.55389 Alpha virt. eigenvalues -- 4.57172 4.57458 4.63585 4.67126 4.67617 Alpha virt. eigenvalues -- 4.69089 4.74054 4.74392 4.75317 4.76312 Alpha virt. eigenvalues -- 4.81404 4.84568 4.85106 4.85794 4.86413 Alpha virt. eigenvalues -- 4.86586 4.90627 4.96122 5.07497 5.07721 Alpha virt. eigenvalues -- 5.10666 5.11723 5.14639 5.22053 5.22748 Alpha virt. eigenvalues -- 5.30088 5.30674 5.31339 5.44544 5.45232 Alpha virt. eigenvalues -- 5.52702 5.53174 5.55228 5.63324 5.63800 Alpha virt. eigenvalues -- 5.66660 5.67027 5.68005 5.86965 5.87156 Alpha virt. eigenvalues -- 5.91684 5.94619 6.25971 6.26159 6.31959 Alpha virt. eigenvalues -- 6.89203 7.87902 7.95503 8.09335 8.12090 Alpha virt. eigenvalues -- 8.12972 8.13432 8.14294 8.14492 8.14750 Alpha virt. eigenvalues -- 8.15611 8.15973 8.16930 8.17504 8.18372 Alpha virt. eigenvalues -- 8.19092 8.19971 8.20317 8.20867 8.21759 Alpha virt. eigenvalues -- 8.23156 8.23950 8.24857 8.25748 8.26797 Alpha virt. eigenvalues -- 8.27261 8.27845 8.29762 8.30052 8.30113 Alpha virt. eigenvalues -- 8.30985 8.31823 8.33627 8.33924 8.35603 Alpha virt. eigenvalues -- 8.38027 8.43050 8.47844 9.30247 9.48431 Alpha virt. eigenvalues -- 9.50326 9.52186 9.55325 9.55735 10.81389 Alpha virt. eigenvalues -- 10.82718 10.83571 10.84836 10.86255 10.86660 Alpha virt. eigenvalues -- 10.88415 10.88635 10.89088 10.90155 10.91294 Alpha virt. eigenvalues -- 10.92660 10.94971 11.00421 11.13041 11.16523 Alpha virt. eigenvalues -- 11.23072 11.25123 11.26374 11.26698 11.44725 Alpha virt. eigenvalues -- 22.60879 22.73347 23.27982 23.28834 23.38754 Alpha virt. eigenvalues -- 23.39377 24.25061 24.96201 25.01655 25.03577 Alpha virt. eigenvalues -- 25.08810 25.25288 25.49228 26.60814 32.26429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.969791 -0.000537 0.357370 0.079628 -0.001653 -0.000875 2 Cl -0.000537 16.836250 -0.014775 -0.000005 -0.000001 -0.000000 3 Cl 0.357370 -0.014775 16.616694 -0.002286 0.000168 -0.000001 4 Cl 0.079628 -0.000005 -0.002286 16.488671 0.361191 -0.045740 5 C -0.001653 -0.000001 0.000168 0.361191 4.815312 0.847383 6 N -0.000875 -0.000000 -0.000001 -0.045740 0.847383 6.244380 7 C 0.000168 0.000092 -0.000029 0.006940 -0.002549 -0.000945 8 C -0.000559 -0.000001 0.000133 -0.007010 0.004084 -0.002807 9 C 0.000337 0.000004 -0.000770 0.004779 0.001175 -0.002109 10 C 0.002362 -0.000253 -0.003668 -0.007965 -0.000446 -0.000011 11 C 0.000156 -0.009119 -0.003324 0.003624 -0.000346 0.000022 12 C -0.000183 0.001012 0.000940 -0.010797 0.000080 0.000146 13 H 0.000007 -0.000001 -0.000000 0.000396 -0.000007 -0.000012 14 H 0.000009 -0.000000 0.000000 -0.000225 -0.000240 0.001097 15 H 0.000143 0.000000 -0.000004 -0.000119 0.000609 0.000482 16 H 0.000009 -0.000009 0.000011 0.000013 -0.000082 -0.000004 17 H -0.000232 0.009735 -0.000625 -0.000002 -0.000014 -0.000000 18 H -0.000008 0.000957 0.000010 -0.000399 0.000011 0.000001 19 Al 0.005686 0.464505 0.193653 -0.000550 0.000111 -0.000002 20 Cl 0.012411 -0.015610 -0.017721 0.000121 0.000601 -0.000011 21 Cl 0.001646 -0.015441 -0.015337 0.000005 0.000000 -0.000000 22 Cl 0.499762 -0.000001 -0.012590 -0.007725 0.004413 -0.001454 23 Cl 0.504198 -0.000006 -0.012845 -0.005652 0.000609 0.000010 7 8 9 10 11 12 1 Al 0.000168 -0.000559 0.000337 0.002362 0.000156 -0.000183 2 Cl 0.000092 -0.000001 0.000004 -0.000253 -0.009119 0.001012 3 Cl -0.000029 0.000133 -0.000770 -0.003668 -0.003324 0.000940 4 Cl 0.006940 -0.007010 0.004779 -0.007965 0.003624 -0.010797 5 C -0.002549 0.004084 0.001175 -0.000446 -0.000346 0.000080 6 N -0.000945 -0.002807 -0.002109 -0.000011 0.000022 0.000146 7 C 4.959787 0.419320 -0.047195 -0.037126 -0.032937 0.449270 8 C 0.419320 5.104258 0.389994 -0.011326 -0.058723 -0.018901 9 C -0.047195 0.389994 5.033532 0.397260 -0.024561 -0.033033 10 C -0.037126 -0.011326 0.397260 5.114409 0.385472 -0.022808 11 C -0.032937 -0.058723 -0.024561 0.385472 5.059153 0.431146 12 C 0.449270 -0.018901 -0.033033 -0.022808 0.431146 4.977844 13 H 0.449725 -0.041706 0.008270 -0.003366 0.009277 -0.041824 14 H -0.039637 0.456128 -0.046259 0.008842 -0.003510 0.008604 15 H 0.008599 -0.043455 0.456423 -0.045829 0.009618 -0.003428 16 H -0.002023 0.006517 -0.032021 0.444295 -0.039910 0.005807 17 H 0.003370 -0.001235 0.003573 -0.032258 0.423340 -0.026319 18 H -0.035919 0.007926 -0.002930 0.008673 -0.041756 0.445177 19 Al -0.000126 0.000060 -0.000232 0.000070 0.000435 0.001112 20 Cl -0.000490 0.000066 -0.000037 -0.000325 -0.000341 0.001242 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000041 -0.000000 22 Cl 0.000210 -0.001047 -0.001412 -0.001960 0.000071 -0.000062 23 Cl 0.000002 0.000001 0.000004 -0.000033 -0.000002 0.000000 13 14 15 16 17 18 1 Al 0.000007 0.000009 0.000143 0.000009 -0.000232 -0.000008 2 Cl -0.000001 -0.000000 0.000000 -0.000009 0.009735 0.000957 3 Cl -0.000000 0.000000 -0.000004 0.000011 -0.000625 0.000010 4 Cl 0.000396 -0.000225 -0.000119 0.000013 -0.000002 -0.000399 5 C -0.000007 -0.000240 0.000609 -0.000082 -0.000014 0.000011 6 N -0.000012 0.001097 0.000482 -0.000004 -0.000000 0.000001 7 C 0.449725 -0.039637 0.008599 -0.002023 0.003370 -0.035919 8 C -0.041706 0.456128 -0.043455 0.006517 -0.001235 0.007926 9 C 0.008270 -0.046259 0.456423 -0.032021 0.003573 -0.002930 10 C -0.003366 0.008842 -0.045829 0.444295 -0.032258 0.008673 11 C 0.009277 -0.003510 0.009618 -0.039910 0.423340 -0.041756 12 C -0.041824 0.008604 -0.003428 0.005807 -0.026319 0.445177 13 H 0.486696 -0.004455 -0.000093 0.000028 -0.000114 -0.004521 14 H -0.004455 0.477942 -0.004321 -0.000095 0.000034 -0.000103 15 H -0.000093 -0.004321 0.482481 -0.003911 -0.000125 0.000023 16 H 0.000028 -0.000095 -0.003911 0.470452 -0.002660 -0.000090 17 H -0.000114 0.000034 -0.000125 -0.002660 0.475680 -0.004098 18 H -0.004521 -0.000103 0.000023 -0.000090 -0.004098 0.488421 19 Al -0.000005 0.000001 -0.000003 0.000068 0.000304 0.000295 20 Cl -0.000011 0.000001 0.000000 -0.000003 -0.000601 0.000361 21 Cl -0.000000 0.000000 -0.000000 0.000000 0.000012 0.000000 22 Cl 0.000001 -0.000015 0.001557 0.001082 -0.000029 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005686 0.012411 0.001646 0.499762 0.504198 2 Cl 0.464505 -0.015610 -0.015441 -0.000001 -0.000006 3 Cl 0.193653 -0.017721 -0.015337 -0.012590 -0.012845 4 Cl -0.000550 0.000121 0.000005 -0.007725 -0.005652 5 C 0.000111 0.000601 0.000000 0.004413 0.000609 6 N -0.000002 -0.000011 -0.000000 -0.001454 0.000010 7 C -0.000126 -0.000490 -0.000000 0.000210 0.000002 8 C 0.000060 0.000066 0.000000 -0.001047 0.000001 9 C -0.000232 -0.000037 -0.000000 -0.001412 0.000004 10 C 0.000070 -0.000325 0.000011 -0.001960 -0.000033 11 C 0.000435 -0.000341 -0.000041 0.000071 -0.000002 12 C 0.001112 0.001242 -0.000000 -0.000062 0.000000 13 H -0.000005 -0.000011 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000015 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001557 0.000001 16 H 0.000068 -0.000003 0.000000 0.001082 -0.000000 17 H 0.000304 -0.000601 0.000012 -0.000029 0.000000 18 H 0.000295 0.000361 0.000000 -0.000000 -0.000000 19 Al 10.897773 0.435710 0.469335 0.000036 0.002519 20 Cl 0.435710 16.880651 -0.015622 -0.000020 -0.004433 21 Cl 0.469335 -0.015622 16.836864 -0.000003 -0.000641 22 Cl 0.000036 -0.000020 -0.000003 16.679799 -0.010878 23 Cl 0.002519 -0.004433 -0.000641 -0.010878 16.671852 Mulliken charges: 1 1 Al 0.570363 2 Cl -0.256795 3 Cl -0.085005 4 Cl 0.143104 5 C -0.030413 6 N -0.039551 7 C -0.098508 8 C -0.201717 9 C -0.104792 10 C -0.194019 11 C -0.107744 12 C -0.165025 13 H 0.141715 14 H 0.146200 15 H 0.141353 16 H 0.152525 17 H 0.152265 18 H 0.137969 19 Al 0.529246 20 Cl -0.275941 21 Cl -0.260791 22 Cl -0.149734 23 Cl -0.144706 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.570363 2 Cl -0.256795 3 Cl -0.085005 4 Cl 0.143104 5 C -0.030413 6 N -0.039551 7 C 0.043207 8 C -0.055518 9 C 0.036561 10 C -0.041494 11 C 0.044520 12 C -0.027056 19 Al 0.529246 20 Cl -0.275941 21 Cl -0.260791 22 Cl -0.149734 23 Cl -0.144706 Electronic spatial extent (au): = 8174.9771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0789 Y= -1.4297 Z= -1.4041 Tot= 2.8874 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3061 YY= -165.6530 ZZ= -154.0451 XY= -8.9820 XZ= -2.9870 YZ= 7.8866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9713 YY= 3.6817 ZZ= 15.2896 XY= -8.9820 XZ= -2.9870 YZ= 7.8866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.8932 YYY= -37.4876 ZZZ= -4.4011 XYY= 20.2177 XXY= 22.8017 XXZ= -6.1911 XZZ= 0.6852 YZZ= -9.2552 YYZ= 10.7155 XYZ= -12.3185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6552.3927 YYYY= -3583.2852 ZZZZ= -1402.4744 XXXY= -154.7862 XXXZ= 94.2031 YYYX= 7.6458 YYYZ= 87.4003 ZZZX= -23.6286 ZZZY= 18.6814 XXYY= -1725.1797 XXZZ= -1230.0072 YYZZ= -809.5857 XXYZ= 108.0706 YYXZ= -33.2364 ZZXY= -6.8473 N-N= 2.504878714700D+03 E-N=-1.458216152870D+04 KE= 4.024783825108D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26365 LenP2D= 58157. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000495318 0.000714914 -0.001014127 2 17 0.000143731 0.000962594 0.000206332 3 17 0.000669247 0.000203972 0.000641222 4 17 0.000221304 0.000333046 0.000390402 5 6 -0.001509218 0.000084635 0.000003170 6 7 0.000348143 0.000424393 -0.000244866 7 6 0.000061014 0.000016401 -0.000139288 8 6 -0.000097348 -0.000234388 -0.000135772 9 6 -0.000061689 -0.000284125 -0.000030266 10 6 0.000067038 -0.000016361 0.000064638 11 6 0.000157845 -0.000074042 0.000120423 12 6 -0.000011437 0.000111679 -0.000190676 13 1 -0.000189014 0.000184551 -0.000516976 14 1 -0.000522293 -0.000150730 -0.000154028 15 1 -0.000285004 -0.000340750 0.000335752 16 1 0.000219795 -0.000221945 0.000540857 17 1 0.000532458 0.000062654 0.000175003 18 1 0.000347357 0.000296999 -0.000285012 19 13 0.000328610 0.000295881 0.000388781 20 17 -0.000485068 -0.000156279 -0.000917396 21 17 0.000592095 -0.000423316 0.000270414 22 17 -0.000983535 -0.000525171 0.000913839 23 17 0.000951286 -0.001264612 -0.000422429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509218 RMS 0.000477080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 7 5 8 10 9 ITU= 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00014 -0.00005 -0.00001 -0.00000 0.00000 Eigenvalues --- 0.00008 0.00027 0.00065 0.00202 0.00225 Eigenvalues --- 0.00316 0.00638 0.00700 0.01227 0.01584 Eigenvalues --- 0.01586 0.02370 0.02765 0.03249 0.03355 Eigenvalues --- 0.04584 0.05348 0.06475 0.06773 0.06774 Eigenvalues --- 0.06894 0.07044 0.07076 0.07105 0.07618 Eigenvalues --- 0.09504 0.09511 0.09528 0.10457 0.12681 Eigenvalues --- 0.12746 0.16212 0.18242 0.20381 0.22988 Eigenvalues --- 0.26773 0.29747 0.29762 0.30961 0.33745 Eigenvalues --- 0.42373 0.43236 0.43541 0.58731 0.58933 Eigenvalues --- 0.64386 0.66102 0.67267 0.67322 0.76273 Eigenvalues --- 0.99252 1.07742 1.21587 1.21670 1.46730 Eigenvalues --- 1.57560 1.57607 2.89871 RFO step: Lambda=-3.20393908D-04 EMin=-1.42211783D-04 Quartic linear search produced a step of -0.95868. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.255 B after Tr= -0.001068 0.004926 -0.000222 Rot= 1.000000 0.000297 -0.000223 -0.000763 Ang= 0.10 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05036 -0.00050 0.03384 -0.03218 -0.00801 -2.05837 Y1 5.27988 0.00071 -0.02442 0.02641 0.00307 5.28295 Z1 -1.18095 -0.00101 0.01076 -0.01666 -0.00834 -1.18928 X2 -7.62988 0.00014 -0.01587 0.00071 -0.01178 -7.64165 Y2 -3.20873 0.00096 0.00612 0.00522 0.00401 -3.20472 Z2 -1.00444 0.00021 0.01008 -0.00709 0.00808 -0.99636 X3 -4.20536 0.00067 0.01758 0.01575 0.02786 -4.17750 Y3 2.13632 0.00020 -0.01199 -0.01514 -0.03015 2.10617 Z3 -2.65934 0.00064 0.01105 0.00196 0.01340 -2.64593 X4 0.75463 0.00022 -0.02275 0.00234 -0.02407 0.73057 Y4 2.52742 0.00033 0.02333 0.02315 0.05432 2.58173 Z4 2.93877 0.00039 0.07309 0.01370 0.08471 3.02348 X5 3.66397 -0.00151 -0.04113 0.00001 -0.04649 3.61748 Y5 3.51200 0.00008 0.07163 0.02135 0.10504 3.61705 Z5 2.68269 0.00000 0.03626 -0.00724 0.02505 2.70773 X6 5.71577 0.00035 -0.05301 -0.00143 -0.06098 5.65479 Y6 4.20269 0.00042 0.10006 0.02300 0.13813 4.34082 Z6 2.54739 -0.00024 0.01409 -0.02507 -0.01629 2.53110 X7 3.26614 0.00006 0.00273 -0.00677 0.00146 3.26761 Y7 -3.73239 0.00002 -0.00595 -0.04316 -0.03813 -3.77053 Z7 1.81155 -0.00014 -0.01211 -0.00424 -0.01579 1.79576 X8 4.87565 -0.00010 0.00106 0.01217 0.01583 4.89149 Y8 -2.23320 -0.00023 -0.00865 -0.05921 -0.05525 -2.28845 Z8 0.37922 -0.00014 -0.01709 0.00125 -0.01688 0.36234 X9 4.04222 -0.00006 -0.00105 0.02269 0.02164 4.06386 Y9 -1.20389 -0.00028 -0.01513 -0.03486 -0.03998 -1.24387 Z9 -1.88844 -0.00003 -0.01934 0.00816 -0.01247 -1.90091 X10 1.60325 0.00007 -0.00155 0.01391 0.01267 1.61592 Y10 -1.68607 -0.00002 -0.01870 0.00584 -0.00708 -1.69316 Z10 -2.72831 0.00006 -0.01640 0.00980 -0.00654 -2.73485 X11 -0.00515 0.00016 -0.00009 -0.00507 -0.00195 -0.00710 Y11 -3.18996 -0.00007 -0.01533 0.02144 0.01025 -3.17971 Z11 -1.29775 0.00012 -0.01107 0.00422 -0.00518 -1.30293 X12 0.82368 -0.00001 0.00215 -0.01529 -0.00734 0.81634 Y12 -4.20914 0.00011 -0.00911 -0.00291 -0.00529 -4.21443 Z12 0.97395 -0.00019 -0.00900 -0.00279 -0.00987 0.96408 X13 3.91366 -0.00019 0.00458 -0.01474 -0.00263 3.91103 Y13 -4.52372 0.00018 -0.00168 -0.06254 -0.05121 -4.57494 Z13 3.58410 -0.00052 -0.01081 -0.00992 -0.01998 3.56412 X14 6.77614 -0.00052 0.00175 0.01897 0.02308 6.79922 Y14 -1.85376 -0.00015 -0.00681 -0.09099 -0.08189 -1.93565 Z14 1.03533 -0.00015 -0.01978 0.00015 -0.02174 1.01359 X15 5.29175 -0.00029 -0.00215 0.03789 0.03345 5.32521 Y15 -0.02358 -0.00034 -0.01798 -0.04754 -0.05425 -0.07782 Z15 -2.99867 0.00034 -0.02368 0.01254 -0.01369 -3.01236 X16 0.95637 0.00022 -0.00314 0.02227 0.01740 0.97378 Y16 -0.88963 -0.00022 -0.02407 0.02492 0.00459 -0.88503 Z16 -4.49939 0.00054 -0.01822 0.01527 -0.00308 -4.50246 X17 -1.90695 0.00053 -0.00053 -0.01133 -0.00841 -1.91536 Y17 -3.56869 0.00006 -0.01790 0.05177 0.03471 -3.53398 Z17 -1.95209 0.00018 -0.00871 0.00489 -0.00109 -1.95318 X18 -0.43528 0.00035 0.00356 -0.02943 -0.01781 -0.45309 Y18 -5.37224 0.00030 -0.00704 0.00895 0.00738 -5.36486 Z18 2.09173 -0.00029 -0.00514 -0.00729 -0.00926 2.08247 X19 -7.22927 0.00033 -0.00164 0.01791 0.01459 -7.21468 Y19 0.50609 0.00030 0.00813 -0.00259 -0.00033 0.50576 Z19 0.36388 0.00039 0.00307 0.00443 0.01020 0.37408 X20 -5.23486 -0.00049 -0.01182 0.02580 0.01329 -5.22157 Y20 0.89474 -0.00016 0.00630 -0.02278 -0.01726 0.87749 Z20 3.81355 -0.00092 0.00924 -0.00036 0.01047 3.82402 X21 -10.33585 0.00059 0.01102 0.02787 0.03324 -10.30260 Y21 2.94172 -0.00042 0.02185 0.01178 0.02277 2.96449 Z21 -0.11643 0.00027 -0.01600 0.01960 0.00621 -0.11021 X22 1.24649 -0.00098 0.02871 -0.01496 0.00215 1.24864 Y22 5.98600 -0.00053 -0.02952 0.02937 0.00484 5.99084 Z22 -3.13862 0.00091 -0.00115 0.02266 0.01717 -3.12145 X23 -3.89678 0.00095 0.04777 -0.06271 -0.02721 -3.92400 Y23 7.70815 -0.00126 -0.02313 0.01516 -0.00829 7.69985 Z23 1.24226 -0.00042 0.02085 -0.03293 -0.01512 1.22714 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.138126 0.001800 NO RMS Displacement 0.033812 0.001200 NO Predicted change in Energy=-9.233014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.089240 2.795614 -0.629341 2 17 0 -4.043789 -1.695866 -0.527251 3 17 0 -2.210639 1.114539 -1.400168 4 17 0 0.386600 1.366195 1.599956 5 6 0 1.914288 1.914058 1.432871 6 7 0 2.992385 2.297062 1.339401 7 6 0 1.729142 -1.995278 0.950275 8 6 0 2.588463 -1.210994 0.191740 9 6 0 2.150503 -0.658230 -1.005917 10 6 0 0.855107 -0.895981 -1.447218 11 6 0 -0.003758 -1.682628 -0.689483 12 6 0 0.431991 -2.230179 0.510171 13 1 0 2.069628 -2.420952 1.886053 14 1 0 3.597990 -1.024303 0.536370 15 1 0 2.817978 -0.041183 -1.594071 16 1 0 0.515300 -0.468340 -2.382601 17 1 0 -1.013564 -1.870100 -1.033576 18 1 0 -0.239763 -2.838960 1.101995 19 13 0 -3.817844 0.267638 0.197955 20 17 0 -2.763138 0.464346 2.023584 21 17 0 -5.451902 1.568742 -0.058322 22 17 0 0.660752 3.170216 -1.651800 23 17 0 -2.076489 4.074586 0.649376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.377097 0.000000 3 Cl 2.162805 3.467102 0.000000 4 Cl 3.031685 5.790472 3.976145 0.000000 5 C 3.748472 7.236871 5.067580 1.631534 0.000000 6 N 4.558966 8.302746 5.997922 2.779302 1.147921 7 C 5.778505 5.966529 5.542330 3.677500 3.943360 8 C 5.500235 6.688708 5.565399 3.670583 3.429412 9 C 4.750451 6.298814 4.724162 3.741687 3.552485 10 C 4.251739 5.048300 3.666498 3.823900 4.160901 11 C 4.608313 4.043308 3.633118 3.832654 4.595589 12 C 5.373196 4.625401 4.671191 3.758138 4.497030 13 H 6.596834 6.612386 6.451329 4.154145 4.361401 14 H 6.157985 7.744616 6.485754 4.142309 3.503217 15 H 4.923868 7.138621 5.163360 4.253719 3.715104 16 H 4.037557 5.072912 3.301731 4.386667 4.710713 17 H 4.683804 3.077172 3.236580 4.401086 5.382892 18 H 5.955465 4.293217 5.076941 4.280610 5.228824 19 Al 3.810559 2.105308 2.419576 4.566156 6.090407 20 Cl 3.908294 3.579572 3.528468 3.303581 4.932436 21 Cl 4.567723 3.586132 3.537321 6.072810 7.523541 22 Cl 2.061122 6.861200 3.540341 3.728749 3.558719 23 Cl 2.060472 6.209092 3.602847 3.782300 4.605220 6 7 8 9 10 6 N 0.000000 7 C 4.491256 0.000000 8 C 3.713049 1.388852 0.000000 9 C 3.865621 2.406642 1.389870 0.000000 10 C 4.746443 2.778554 2.406229 1.389001 0.000000 11 C 5.378771 2.406138 2.778238 2.406318 1.389470 12 C 5.266797 1.389774 2.406348 2.778998 2.406342 13 H 4.838384 1.082964 2.145667 3.387804 3.861515 14 H 3.470314 2.146323 1.082944 2.146597 3.387403 15 H 3.755404 3.387882 2.147150 1.082679 2.145951 16 H 5.257061 3.861737 3.387738 2.145974 1.083183 17 H 6.248510 3.387296 3.861401 3.388320 2.147542 18 H 6.073044 2.147419 3.387876 3.861638 3.387092 19 Al 7.197269 6.037867 6.574737 6.158548 5.088917 20 Cl 6.078899 5.232813 5.899327 5.880640 5.195061 21 Cl 8.590115 8.080032 8.510990 7.978340 6.912471 22 Cl 3.891811 5.881716 5.129299 4.158548 4.075977 23 Cl 5.415645 7.170538 7.064599 6.557972 6.139747 11 12 13 14 15 11 C 0.000000 12 C 1.388834 0.000000 13 H 3.387837 2.147395 0.000000 14 H 3.861179 3.387975 2.471470 0.000000 15 H 3.387450 3.861667 4.281891 2.472594 0.000000 16 H 2.147223 3.388089 4.944698 4.281643 2.471147 17 H 1.083168 2.145330 4.281793 4.944344 4.282499 18 H 2.145272 1.082646 2.474423 4.282670 4.944300 19 Al 4.374738 4.939399 6.688836 7.535134 6.880470 20 Cl 4.425428 4.445192 5.630230 6.700137 6.670221 21 Cl 6.375896 7.026748 8.733366 9.432820 8.563954 22 Cl 4.991766 5.821574 6.764799 5.568613 3.869114 23 Cl 6.263727 6.786893 7.804593 7.629623 6.777051 16 17 18 19 20 16 H 0.000000 17 H 2.474313 0.000000 18 H 4.281631 2.469437 0.000000 19 Al 5.096771 3.735048 4.823992 0.000000 20 Cl 5.570685 4.225740 4.257767 2.117550 0.000000 21 Cl 6.720081 5.698737 6.923913 2.104447 3.575399 22 Cl 3.714071 5.346992 6.671170 5.648397 5.705542 23 Cl 6.045530 6.269085 7.167673 4.210576 3.923490 21 22 23 21 Cl 0.000000 22 Cl 6.516781 0.000000 23 Cl 4.263039 3.688602 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.002821 -1.916812 -0.674668 2 17 0 2.715228 2.724424 -0.552397 3 17 0 1.052948 -0.186685 -1.437307 4 17 0 -1.598714 -0.545407 1.503736 5 6 0 -3.091230 -1.174340 1.306904 6 7 0 -4.145281 -1.614324 1.192394 7 6 0 -3.099201 2.734479 0.786175 8 6 0 -3.897926 1.898851 0.016321 9 6 0 -3.403100 1.358307 -1.164651 10 6 0 -2.111704 1.659492 -1.578061 11 6 0 -1.313538 2.497447 -0.809043 12 6 0 -1.805932 3.032922 0.374035 13 1 0 -3.483797 3.150704 1.709026 14 1 0 -4.904279 1.662735 0.339231 15 1 0 -4.023121 0.701401 -1.761512 16 1 0 -1.727693 1.241271 -2.500511 17 1 0 -0.306961 2.734364 -1.131418 18 1 0 -1.181295 3.681834 0.974754 19 13 0 2.574931 0.758862 0.188687 20 17 0 1.488516 0.524679 1.991152 21 17 0 4.280444 -0.457038 -0.015050 22 17 0 -1.700196 -2.392672 -1.733683 23 17 0 1.024663 -3.129751 0.640689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2582157 0.1721935 0.1333806 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2503.4750880152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2503.4533246422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26347 LenP2D= 58101. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.42D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.001158 0.000081 -0.004116 Ang= 0.49 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003120 -0.001089 -0.000613 Ang= -0.39 deg. 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. Inv3: Mode=1 IEnd= 20031168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 2569 1489. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2210 1954. Error on total polarization charges = 0.01917 SCF Done: E(RwB97XD) = -4031.88236785 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80414-101.75138-101.71211-101.71187-101.69079 Alpha occ. eigenvalues -- -101.68538-101.68386 -56.28817 -56.25108 -14.47603 Alpha occ. eigenvalues -- -10.40192 -10.29331 -10.29299 -10.29291 -10.29243 Alpha occ. eigenvalues -- -10.29226 -10.29202 -9.68737 -9.63898 -9.59925 Alpha occ. eigenvalues -- -9.59901 -9.57828 -9.57285 -9.57133 -7.43487 Alpha occ. eigenvalues -- -7.42520 -7.42420 -7.38170 -7.37919 -7.37759 Alpha occ. eigenvalues -- -7.34246 -7.34224 -7.33867 -7.33837 -7.33822 Alpha occ. eigenvalues -- -7.33801 -7.32111 -7.31791 -7.31743 -7.31578 Alpha occ. eigenvalues -- -7.31427 -7.31229 -7.31207 -7.31075 -7.31057 Alpha occ. eigenvalues -- -4.35562 -4.31806 -2.89797 -2.89394 -2.89244 Alpha occ. eigenvalues -- -2.85950 -2.85642 -2.85619 -1.08384 -1.02458 Alpha occ. eigenvalues -- -0.98361 -0.96502 -0.94426 -0.93549 -0.92587 Alpha occ. eigenvalues -- -0.91167 -0.90804 -0.85238 -0.85218 -0.70224 Alpha occ. eigenvalues -- -0.70215 -0.68675 -0.62148 -0.59037 -0.56297 Alpha occ. eigenvalues -- -0.55202 -0.54917 -0.54740 -0.54057 -0.51484 Alpha occ. eigenvalues -- -0.51297 -0.51138 -0.50719 -0.50082 -0.49343 Alpha occ. eigenvalues -- -0.48321 -0.47134 -0.46858 -0.46453 -0.45220 Alpha occ. eigenvalues -- -0.44850 -0.44243 -0.43797 -0.43380 -0.43270 Alpha occ. eigenvalues -- -0.43072 -0.42921 -0.42712 -0.42463 -0.42269 Alpha occ. eigenvalues -- -0.41492 -0.41113 -0.40103 -0.33976 -0.33935 Alpha virt. eigenvalues -- -0.00210 0.02556 0.03975 0.04790 0.05305 Alpha virt. eigenvalues -- 0.06496 0.06656 0.06941 0.08646 0.10092 Alpha virt. eigenvalues -- 0.10410 0.12238 0.12499 0.13926 0.14672 Alpha virt. eigenvalues -- 0.15349 0.15819 0.17078 0.17624 0.17819 Alpha virt. eigenvalues -- 0.18699 0.19218 0.19521 0.20129 0.20208 Alpha virt. eigenvalues -- 0.21088 0.21561 0.22494 0.22711 0.23603 Alpha virt. eigenvalues -- 0.24074 0.24782 0.25699 0.26006 0.27445 Alpha virt. eigenvalues -- 0.27840 0.27906 0.28737 0.28845 0.29453 Alpha virt. eigenvalues -- 0.29519 0.29856 0.30313 0.30962 0.31019 Alpha virt. eigenvalues -- 0.31236 0.31694 0.32688 0.33711 0.33983 Alpha virt. eigenvalues -- 0.34409 0.34514 0.34818 0.36596 0.37913 Alpha virt. eigenvalues -- 0.38601 0.39253 0.39391 0.40125 0.40270 Alpha virt. eigenvalues -- 0.40583 0.40946 0.41753 0.41930 0.42077 Alpha virt. eigenvalues -- 0.42543 0.42862 0.43162 0.43923 0.44735 Alpha virt. eigenvalues -- 0.44780 0.45621 0.45999 0.46384 0.46612 Alpha virt. eigenvalues -- 0.48133 0.48568 0.48649 0.49015 0.49477 Alpha virt. eigenvalues -- 0.49881 0.50028 0.50191 0.50606 0.50914 Alpha virt. eigenvalues -- 0.51818 0.52323 0.52589 0.53111 0.53784 Alpha virt. eigenvalues -- 0.53871 0.54170 0.54452 0.55551 0.56345 Alpha virt. eigenvalues -- 0.56823 0.57109 0.57372 0.57750 0.58283 Alpha virt. eigenvalues -- 0.58845 0.59051 0.59539 0.59622 0.60844 Alpha virt. eigenvalues -- 0.61468 0.62140 0.62526 0.63440 0.63849 Alpha virt. eigenvalues -- 0.64896 0.65882 0.66129 0.66340 0.67098 Alpha virt. eigenvalues -- 0.68055 0.68618 0.69130 0.69520 0.69997 Alpha virt. eigenvalues -- 0.71716 0.72115 0.72938 0.73135 0.73614 Alpha virt. eigenvalues -- 0.74544 0.75083 0.75431 0.76124 0.77187 Alpha virt. eigenvalues -- 0.77763 0.77975 0.78193 0.79822 0.80945 Alpha virt. eigenvalues -- 0.81748 0.82290 0.83256 0.83382 0.84182 Alpha virt. eigenvalues -- 0.84445 0.84899 0.85595 0.86703 0.87573 Alpha virt. eigenvalues -- 0.88048 0.88149 0.88679 0.89479 0.90085 Alpha virt. eigenvalues -- 0.90564 0.91615 0.92696 0.93299 0.93911 Alpha virt. eigenvalues -- 0.94511 0.96185 0.98182 0.99368 1.01156 Alpha virt. eigenvalues -- 1.02473 1.03839 1.04992 1.05351 1.06246 Alpha virt. eigenvalues -- 1.07230 1.07998 1.08956 1.09372 1.10028 Alpha virt. eigenvalues -- 1.10191 1.11041 1.11992 1.12864 1.13491 Alpha virt. eigenvalues -- 1.13979 1.14607 1.15860 1.16556 1.16909 Alpha virt. eigenvalues -- 1.17332 1.17343 1.17702 1.18142 1.18337 Alpha virt. eigenvalues -- 1.18805 1.19098 1.19729 1.20325 1.21018 Alpha virt. eigenvalues -- 1.22198 1.23700 1.25059 1.26011 1.26702 Alpha virt. eigenvalues -- 1.27109 1.28121 1.28708 1.29058 1.30920 Alpha virt. eigenvalues -- 1.31436 1.33541 1.34069 1.34979 1.35731 Alpha virt. eigenvalues -- 1.37741 1.38251 1.40443 1.42114 1.43204 Alpha virt. eigenvalues -- 1.43949 1.44742 1.45688 1.48051 1.51281 Alpha virt. eigenvalues -- 1.53092 1.55877 1.56631 1.58006 1.58904 Alpha virt. eigenvalues -- 1.62495 1.64524 1.65591 1.66237 1.67079 Alpha virt. eigenvalues -- 1.68205 1.68817 1.70175 1.70834 1.72683 Alpha virt. eigenvalues -- 1.75984 1.77800 1.79108 1.80852 1.82082 Alpha virt. eigenvalues -- 1.82918 1.83283 1.83353 1.83949 1.84518 Alpha virt. eigenvalues -- 1.85271 1.85590 1.86130 1.86491 1.86940 Alpha virt. eigenvalues -- 1.87608 1.87700 1.88465 1.89152 1.89444 Alpha virt. eigenvalues -- 1.89810 1.90606 1.91433 1.92573 1.92716 Alpha virt. eigenvalues -- 1.93746 1.94161 1.95011 1.95598 1.95919 Alpha virt. eigenvalues -- 1.96395 1.96524 1.97413 1.97914 1.99135 Alpha virt. eigenvalues -- 1.99764 2.00228 2.00953 2.01756 2.02292 Alpha virt. eigenvalues -- 2.02490 2.03328 2.04312 2.04675 2.05797 Alpha virt. eigenvalues -- 2.06419 2.07259 2.07827 2.08205 2.08455 Alpha virt. eigenvalues -- 2.08946 2.09263 2.10169 2.11732 2.12228 Alpha virt. eigenvalues -- 2.12364 2.13416 2.13787 2.14132 2.14591 Alpha virt. eigenvalues -- 2.14890 2.14960 2.15237 2.15807 2.16287 Alpha virt. eigenvalues -- 2.16662 2.16916 2.17188 2.17376 2.17580 Alpha virt. eigenvalues -- 2.17957 2.18258 2.19076 2.19558 2.20945 Alpha virt. eigenvalues -- 2.21423 2.22235 2.22629 2.24101 2.25490 Alpha virt. eigenvalues -- 2.26070 2.27225 2.29014 2.29545 2.29976 Alpha virt. eigenvalues -- 2.30817 2.31476 2.32048 2.32526 2.33025 Alpha virt. eigenvalues -- 2.33416 2.33907 2.34754 2.35611 2.35853 Alpha virt. eigenvalues -- 2.36749 2.36946 2.37056 2.37667 2.38152 Alpha virt. eigenvalues -- 2.38745 2.39106 2.39453 2.39953 2.41233 Alpha virt. eigenvalues -- 2.42251 2.42679 2.43710 2.44789 2.45219 Alpha virt. eigenvalues -- 2.45764 2.46096 2.46431 2.46825 2.47924 Alpha virt. eigenvalues -- 2.49517 2.49787 2.50212 2.51168 2.52786 Alpha virt. eigenvalues -- 2.53103 2.55022 2.58039 2.58490 2.59279 Alpha virt. eigenvalues -- 2.59729 2.60700 2.61474 2.62583 2.66687 Alpha virt. eigenvalues -- 2.67103 2.69225 2.70431 2.70826 2.71594 Alpha virt. eigenvalues -- 2.73767 2.74011 2.78025 2.78308 2.78642 Alpha virt. eigenvalues -- 2.81704 2.82303 2.83273 2.84778 2.85105 Alpha virt. eigenvalues -- 2.86264 2.87473 2.90247 2.90623 2.90866 Alpha virt. eigenvalues -- 2.91530 2.92184 2.94026 2.94285 2.96785 Alpha virt. eigenvalues -- 2.97137 3.00702 3.01032 3.01674 3.04939 Alpha virt. eigenvalues -- 3.05240 3.05928 3.06012 3.09734 3.11127 Alpha virt. eigenvalues -- 3.13319 3.13888 3.14455 3.14608 3.14763 Alpha virt. eigenvalues -- 3.15042 3.15403 3.16430 3.21467 3.21555 Alpha virt. eigenvalues -- 3.23293 3.24404 3.25731 3.26923 3.27767 Alpha virt. eigenvalues -- 3.29524 3.30896 3.31756 3.32839 3.34073 Alpha virt. eigenvalues -- 3.36746 3.38040 3.38778 3.39678 3.39983 Alpha virt. eigenvalues -- 3.40054 3.40774 3.41751 3.42339 3.44017 Alpha virt. eigenvalues -- 3.49412 3.49672 3.49821 3.50138 3.53484 Alpha virt. eigenvalues -- 3.59162 3.59394 3.63115 3.64159 3.65413 Alpha virt. eigenvalues -- 3.68067 3.69583 3.70252 3.70433 3.76966 Alpha virt. eigenvalues -- 3.78437 3.82201 3.84675 3.84954 3.85428 Alpha virt. eigenvalues -- 3.85843 3.85956 3.86307 3.86349 3.89010 Alpha virt. eigenvalues -- 3.90721 3.91533 3.93624 3.94785 3.96499 Alpha virt. eigenvalues -- 3.96850 3.97218 3.98478 3.99870 4.00372 Alpha virt. eigenvalues -- 4.02576 4.02654 4.03466 4.07249 4.07638 Alpha virt. eigenvalues -- 4.15346 4.18681 4.19032 4.23706 4.24425 Alpha virt. eigenvalues -- 4.25177 4.29900 4.32060 4.32335 4.33051 Alpha virt. eigenvalues -- 4.35802 4.35974 4.40343 4.40565 4.40802 Alpha virt. eigenvalues -- 4.41256 4.41571 4.51994 4.54582 4.55142 Alpha virt. eigenvalues -- 4.57176 4.57375 4.63560 4.67090 4.67471 Alpha virt. eigenvalues -- 4.68891 4.73989 4.74318 4.75337 4.76193 Alpha virt. eigenvalues -- 4.81186 4.84583 4.85016 4.85727 4.86468 Alpha virt. eigenvalues -- 4.86532 4.90609 4.96096 5.07520 5.07727 Alpha virt. eigenvalues -- 5.10640 5.11346 5.14593 5.22013 5.22707 Alpha virt. eigenvalues -- 5.30071 5.30574 5.31244 5.44494 5.45103 Alpha virt. eigenvalues -- 5.52539 5.53134 5.55167 5.63265 5.63769 Alpha virt. eigenvalues -- 5.66419 5.66818 5.67940 5.86938 5.87053 Alpha virt. eigenvalues -- 5.91647 5.94530 6.25909 6.26121 6.31888 Alpha virt. eigenvalues -- 6.89181 7.88108 7.96070 8.09026 8.12044 Alpha virt. eigenvalues -- 8.12876 8.13376 8.14228 8.14408 8.14756 Alpha virt. eigenvalues -- 8.15602 8.15878 8.16900 8.17530 8.18395 Alpha virt. eigenvalues -- 8.19085 8.19930 8.20264 8.20662 8.21724 Alpha virt. eigenvalues -- 8.23168 8.23929 8.24829 8.25747 8.26701 Alpha virt. eigenvalues -- 8.27276 8.27827 8.29745 8.30072 8.30102 Alpha virt. eigenvalues -- 8.31016 8.31754 8.33582 8.33872 8.35621 Alpha virt. eigenvalues -- 8.38048 8.43211 8.47749 9.29822 9.48484 Alpha virt. eigenvalues -- 9.50368 9.52266 9.55314 9.55798 10.81317 Alpha virt. eigenvalues -- 10.82662 10.83638 10.84833 10.86290 10.86644 Alpha virt. eigenvalues -- 10.88334 10.88587 10.88991 10.90168 10.91299 Alpha virt. eigenvalues -- 10.92632 10.95060 11.00586 11.13124 11.16610 Alpha virt. eigenvalues -- 11.23089 11.25199 11.26424 11.26784 11.44689 Alpha virt. eigenvalues -- 22.59757 22.72247 23.27934 23.28608 23.38618 Alpha virt. eigenvalues -- 23.39230 24.24888 24.96225 25.01836 25.03672 Alpha virt. eigenvalues -- 25.08907 25.25595 25.49481 26.59930 32.26324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.970415 -0.000542 0.357350 0.077742 -0.001448 -0.000885 2 Cl -0.000542 16.836127 -0.014906 -0.000004 -0.000000 -0.000000 3 Cl 0.357350 -0.014906 16.616096 -0.002257 0.000174 -0.000000 4 Cl 0.077742 -0.000004 -0.002257 16.487730 0.361995 -0.045791 5 C -0.001448 -0.000000 0.000174 0.361995 4.815769 0.847609 6 N -0.000885 -0.000000 -0.000000 -0.045791 0.847609 6.244822 7 C 0.000157 0.000090 -0.000054 0.006262 -0.002454 -0.000810 8 C -0.000594 -0.000001 0.000143 -0.005751 0.004309 -0.002294 9 C 0.000408 0.000002 -0.000844 0.004482 0.001042 -0.001812 10 C 0.002457 -0.000231 -0.003810 -0.007553 -0.000230 -0.000020 11 C 0.000238 -0.009100 -0.003400 0.003893 -0.000456 0.000017 12 C -0.000229 0.000964 0.001143 -0.009941 0.000212 0.000135 13 H 0.000008 -0.000001 -0.000000 0.000312 -0.000027 -0.000012 14 H 0.000006 -0.000000 0.000000 -0.000215 0.000146 0.000978 15 H 0.000138 0.000000 -0.000003 -0.000098 0.000492 0.000431 16 H -0.000037 -0.000011 0.000006 -0.000015 -0.000072 -0.000004 17 H -0.000246 0.009758 -0.000946 0.000020 -0.000013 -0.000000 18 H -0.000008 0.000980 0.000014 -0.000374 0.000010 0.000001 19 Al 0.005739 0.464699 0.194083 -0.000632 0.000111 -0.000002 20 Cl 0.011947 -0.015605 -0.017714 -0.000137 0.000540 -0.000012 21 Cl 0.001742 -0.015466 -0.015409 0.000005 0.000000 -0.000000 22 Cl 0.500912 -0.000001 -0.012606 -0.007227 0.004178 -0.001718 23 Cl 0.504480 -0.000007 -0.012854 -0.005894 0.000667 0.000009 7 8 9 10 11 12 1 Al 0.000157 -0.000594 0.000408 0.002457 0.000238 -0.000229 2 Cl 0.000090 -0.000001 0.000002 -0.000231 -0.009100 0.000964 3 Cl -0.000054 0.000143 -0.000844 -0.003810 -0.003400 0.001143 4 Cl 0.006262 -0.005751 0.004482 -0.007553 0.003893 -0.009941 5 C -0.002454 0.004309 0.001042 -0.000230 -0.000456 0.000212 6 N -0.000810 -0.002294 -0.001812 -0.000020 0.000017 0.000135 7 C 4.957701 0.424867 -0.047092 -0.036598 -0.033470 0.451507 8 C 0.424867 5.079245 0.401527 -0.014382 -0.056543 -0.021426 9 C -0.047092 0.401527 5.020672 0.402359 -0.025209 -0.032364 10 C -0.036598 -0.014382 0.402359 5.106923 0.388411 -0.024273 11 C -0.033470 -0.056543 -0.025209 0.388411 5.056756 0.433646 12 C 0.451507 -0.021426 -0.032364 -0.024273 0.433646 4.974520 13 H 0.448913 -0.041287 0.008195 -0.003309 0.009192 -0.041525 14 H -0.040023 0.454801 -0.045545 0.008874 -0.003465 0.008627 15 H 0.008506 -0.042787 0.455167 -0.045515 0.009511 -0.003360 16 H -0.001984 0.006413 -0.031463 0.443823 -0.040225 0.005745 17 H 0.003206 -0.001130 0.003374 -0.032078 0.422286 -0.025827 18 H -0.035654 0.007833 -0.002860 0.008579 -0.041699 0.444648 19 Al -0.000136 0.000062 -0.000232 0.000060 0.000450 0.001154 20 Cl -0.000505 0.000064 -0.000033 -0.000309 -0.000326 0.001217 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000039 -0.000000 22 Cl 0.000191 -0.000957 -0.001243 -0.001988 0.000064 -0.000061 23 Cl 0.000002 0.000001 0.000004 -0.000032 -0.000003 0.000001 13 14 15 16 17 18 1 Al 0.000008 0.000006 0.000138 -0.000037 -0.000246 -0.000008 2 Cl -0.000001 -0.000000 0.000000 -0.000011 0.009758 0.000980 3 Cl -0.000000 0.000000 -0.000003 0.000006 -0.000946 0.000014 4 Cl 0.000312 -0.000215 -0.000098 -0.000015 0.000020 -0.000374 5 C -0.000027 0.000146 0.000492 -0.000072 -0.000013 0.000010 6 N -0.000012 0.000978 0.000431 -0.000004 -0.000000 0.000001 7 C 0.448913 -0.040023 0.008506 -0.001984 0.003206 -0.035654 8 C -0.041287 0.454801 -0.042787 0.006413 -0.001130 0.007833 9 C 0.008195 -0.045545 0.455167 -0.031463 0.003374 -0.002860 10 C -0.003309 0.008874 -0.045515 0.443823 -0.032078 0.008579 11 C 0.009192 -0.003465 0.009511 -0.040225 0.422286 -0.041699 12 C -0.041525 0.008627 -0.003360 0.005745 -0.025827 0.444648 13 H 0.487063 -0.004482 -0.000096 0.000029 -0.000116 -0.004485 14 H -0.004482 0.480564 -0.004380 -0.000098 0.000036 -0.000106 15 H -0.000096 -0.004380 0.483654 -0.003889 -0.000130 0.000024 16 H 0.000029 -0.000098 -0.003889 0.471021 -0.002610 -0.000092 17 H -0.000116 0.000036 -0.000130 -0.002610 0.476129 -0.004070 18 H -0.004485 -0.000106 0.000024 -0.000092 -0.004070 0.488633 19 Al -0.000006 0.000001 -0.000003 0.000076 0.000285 0.000313 20 Cl -0.000012 0.000001 0.000000 -0.000003 -0.000617 0.000398 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000011 0.000000 22 Cl 0.000001 -0.000014 0.001434 0.001083 -0.000029 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005739 0.011947 0.001742 0.500912 0.504480 2 Cl 0.464699 -0.015605 -0.015466 -0.000001 -0.000007 3 Cl 0.194083 -0.017714 -0.015409 -0.012606 -0.012854 4 Cl -0.000632 -0.000137 0.000005 -0.007227 -0.005894 5 C 0.000111 0.000540 0.000000 0.004178 0.000667 6 N -0.000002 -0.000012 -0.000000 -0.001718 0.000009 7 C -0.000136 -0.000505 -0.000000 0.000191 0.000002 8 C 0.000062 0.000064 0.000000 -0.000957 0.000001 9 C -0.000232 -0.000033 -0.000000 -0.001243 0.000004 10 C 0.000060 -0.000309 0.000011 -0.001988 -0.000032 11 C 0.000450 -0.000326 -0.000039 0.000064 -0.000003 12 C 0.001154 0.001217 -0.000000 -0.000061 0.000001 13 H -0.000006 -0.000012 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000014 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001434 0.000001 16 H 0.000076 -0.000003 0.000001 0.001083 -0.000000 17 H 0.000285 -0.000617 0.000011 -0.000029 0.000000 18 H 0.000313 0.000398 0.000000 -0.000000 -0.000000 19 Al 10.897958 0.436168 0.469255 0.000037 0.002635 20 Cl 0.436168 16.880512 -0.015627 -0.000019 -0.004344 21 Cl 0.469255 -0.015627 16.837245 -0.000003 -0.000757 22 Cl 0.000037 -0.000019 -0.000003 16.676370 -0.010915 23 Cl 0.002635 -0.004344 -0.000757 -0.010915 16.670742 Mulliken charges: 1 1 Al 0.570250 2 Cl -0.256745 3 Cl -0.084208 4 Cl 0.143448 5 C -0.032551 6 N -0.040641 7 C -0.102623 8 C -0.192113 9 C -0.108532 10 C -0.191169 11 C -0.110528 12 C -0.164512 13 H 0.141646 14 H 0.144294 15 H 0.140902 16 H 0.152307 17 H 0.152709 18 H 0.137916 19 Al 0.527926 20 Cl -0.275585 21 Cl -0.260967 22 Cl -0.147488 23 Cl -0.143736 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.570250 2 Cl -0.256745 3 Cl -0.084208 4 Cl 0.143448 5 C -0.032551 6 N -0.040641 7 C 0.039023 8 C -0.047820 9 C 0.032370 10 C -0.038862 11 C 0.042181 12 C -0.026597 19 Al 0.527926 20 Cl -0.275585 21 Cl -0.260967 22 Cl -0.147488 23 Cl -0.143736 Electronic spatial extent (au): = 8178.4122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0587 Y= -1.4420 Z= -1.3936 Tot= 2.8739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.0384 YY= -165.9350 ZZ= -153.6591 XY= -9.2355 XZ= -3.0574 YZ= 7.9048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8276 YY= 3.2759 ZZ= 15.5517 XY= -9.2355 XZ= -3.0574 YZ= 7.9048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9183 YYY= -38.0918 ZZZ= -4.0624 XYY= 21.3356 XXY= 24.2298 XXZ= -5.3548 XZZ= 0.1957 YZZ= -9.7532 YYZ= 10.5766 XYZ= -12.3547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6505.6789 YYYY= -3611.0511 ZZZZ= -1408.3833 XXXY= -161.0660 XXXZ= 90.8205 YYYX= 5.8119 YYYZ= 89.0918 ZZZX= -24.6820 ZZZY= 18.7901 XXYY= -1730.0272 XXZZ= -1224.5608 YYZZ= -813.8331 XXYZ= 107.6749 YYXZ= -32.8910 ZZXY= -6.5167 N-N= 2.503453324642D+03 E-N=-1.457934622165D+04 KE= 4.024784820772D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26347 LenP2D= 58101. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000883613 0.000418243 -0.000803796 2 17 0.000134181 0.000803088 0.000185359 3 17 0.000521076 0.000413314 0.000462612 4 17 0.000991665 0.000285726 -0.000520037 5 6 -0.001431621 -0.000629885 0.000517654 6 7 0.000312623 0.000350053 -0.000343344 7 6 -0.000281187 0.000005771 -0.000095312 8 6 -0.000128342 0.000185619 -0.000193858 9 6 -0.000288660 -0.000192626 0.000176779 10 6 0.000288020 0.000087091 0.000208446 11 6 0.000290545 -0.000094826 0.000329456 12 6 0.000174936 0.000254810 -0.000227393 13 1 -0.000258211 0.000204160 -0.000554904 14 1 -0.000621370 -0.000126797 -0.000229471 15 1 -0.000247343 -0.000293232 0.000257854 16 1 0.000271459 -0.000213571 0.000559018 17 1 0.000656608 -0.000016781 0.000251488 18 1 0.000258459 0.000218466 -0.000204638 19 13 0.000119111 0.000320578 0.000167565 20 17 -0.000513030 -0.000166435 -0.000582569 21 17 0.000551222 -0.000446570 0.000298823 22 17 -0.000649500 -0.000427301 0.000647280 23 17 0.000732971 -0.000938898 -0.000307012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431621 RMS 0.000454077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 5 8 10 9 11 DE= -5.69D-05 DEPred=-9.23D-05 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.5676D-01 6.1936D-01 Trust test= 6.17D-01 RLast= 2.06D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00044 -0.00013 -0.00002 -0.00000 0.00002 Eigenvalues --- 0.00007 0.00040 0.00165 0.00178 0.00220 Eigenvalues --- 0.00291 0.00669 0.00700 0.01212 0.01584 Eigenvalues --- 0.01587 0.02370 0.02765 0.03249 0.03368 Eigenvalues --- 0.04589 0.05351 0.06475 0.06774 0.06775 Eigenvalues --- 0.06894 0.07043 0.07076 0.07105 0.07618 Eigenvalues --- 0.09504 0.09512 0.09528 0.10461 0.12682 Eigenvalues --- 0.12747 0.16209 0.18242 0.20382 0.22991 Eigenvalues --- 0.26774 0.29747 0.29762 0.30961 0.33745 Eigenvalues --- 0.42357 0.43225 0.43541 0.58714 0.58932 Eigenvalues --- 0.64386 0.66103 0.67267 0.67322 0.76274 Eigenvalues --- 0.99252 1.07742 1.21585 1.21668 1.46730 Eigenvalues --- 1.57560 1.57607 2.89883 RFO step: Lambda=-6.25955050D-04 EMin=-4.38611691D-04 Quartic linear search produced a step of 0.40318. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.337 B after Tr= -0.005988 0.005320 -0.008057 Rot= 0.999999 -0.000468 -0.001022 -0.000343 Ang= -0.13 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05837 -0.00088 -0.01746 -0.05399 -0.08366 -2.14203 Y1 5.28295 0.00042 0.01151 0.02383 0.04038 5.32332 Z1 -1.18928 -0.00080 -0.00789 -0.06823 -0.07484 -1.26413 X2 -7.64165 0.00013 0.00192 -0.03421 -0.03820 -7.67986 Y2 -3.20472 0.00080 -0.00096 0.03388 0.03394 -3.17078 Z2 -0.99636 0.00019 -0.00098 -0.03960 -0.03592 -1.03228 X3 -4.17750 0.00052 0.00384 -0.05926 -0.06836 -4.24586 Y3 2.10617 0.00041 -0.00711 0.02852 0.02634 2.13251 Z3 -2.64593 0.00046 0.00076 -0.04845 -0.04510 -2.69104 X4 0.73057 0.00099 -0.00013 0.04202 0.04023 0.77080 Y4 2.58173 0.00029 0.01209 -0.06556 -0.05040 2.53134 Z4 3.02348 -0.00052 0.00341 -0.06125 -0.06511 2.95837 X5 3.61748 -0.00143 -0.00144 0.01244 0.00813 3.62561 Y5 3.61705 -0.00063 0.01223 0.03967 0.05713 3.67417 Z5 2.70773 0.00052 -0.00515 0.05591 0.03871 2.74644 X6 5.65479 0.00031 -0.00229 -0.00519 -0.01111 5.64368 Y6 4.34082 0.00035 0.01361 0.10327 0.12359 4.46441 Z6 2.53110 -0.00034 -0.01250 0.13616 0.10823 2.63933 X7 3.26761 -0.00028 -0.00056 -0.00166 -0.00189 3.26572 Y7 -3.77053 0.00001 -0.01287 -0.01803 -0.02504 -3.79557 Z7 1.79576 -0.00010 -0.00127 0.02754 0.00797 1.80373 X8 4.89149 -0.00013 0.00594 0.01944 0.02178 4.91327 Y8 -2.28845 0.00019 -0.01864 -0.04261 -0.05291 -2.34136 Z8 0.36234 -0.00019 0.00038 0.02656 0.00663 0.36897 X9 4.06386 -0.00029 0.00916 0.04083 0.04104 4.10490 Y9 -1.24387 -0.00019 -0.00976 -0.04931 -0.04917 -1.29304 Z9 -1.90091 0.00018 0.00311 0.01713 0.00255 -1.89835 X10 1.61592 0.00029 0.00576 0.04080 0.03618 1.65210 Y10 -1.69316 0.00009 0.00501 -0.03070 -0.01669 -1.70985 Z10 -2.73485 0.00021 0.00426 0.00946 0.00067 -2.73418 X11 -0.00710 0.00029 -0.00075 0.02023 0.01303 0.00593 Y11 -3.17971 -0.00009 0.01058 -0.00695 0.01017 -3.16954 Z11 -1.30293 0.00033 0.00257 0.01024 0.00176 -1.30118 X12 0.81634 0.00017 -0.00386 -0.00145 -0.00641 0.80993 Y12 -4.21443 0.00025 0.00170 0.00009 0.00675 -4.20767 Z12 0.96408 -0.00023 -0.00019 0.01949 0.00563 0.96972 X13 3.91103 -0.00026 -0.00299 -0.01775 -0.01623 3.89480 Y13 -4.57494 0.00020 -0.01994 -0.01488 -0.03019 -4.60512 Z13 3.56412 -0.00055 -0.00351 0.03351 0.00967 3.57380 X14 6.79922 -0.00062 0.00857 0.02037 0.02646 6.82567 Y14 -1.93565 -0.00013 -0.03015 -0.05938 -0.08050 -2.01615 Z14 1.01359 -0.00023 -0.00045 0.03134 0.00699 1.02058 X15 5.32521 -0.00025 0.01439 0.05833 0.06072 5.38592 Y15 -0.07782 -0.00029 -0.01431 -0.07108 -0.07356 -0.15139 Z15 -3.01236 0.00026 0.00444 0.01471 -0.00008 -3.01244 X16 0.97378 0.00027 0.00834 0.05778 0.05156 1.02534 Y16 -0.88503 -0.00021 0.01197 -0.03651 -0.01430 -0.89934 Z16 -4.50246 0.00056 0.00642 0.00185 -0.00276 -4.50522 X17 -1.91536 0.00066 -0.00316 0.02127 0.01054 -1.90482 Y17 -3.53398 -0.00002 0.02152 0.00420 0.03156 -3.50242 Z17 -1.95318 0.00025 0.00323 0.00276 -0.00148 -1.95465 X18 -0.45309 0.00026 -0.00868 -0.01749 -0.02421 -0.47729 Y18 -5.36486 0.00022 0.00594 0.01829 0.02726 -5.33760 Z18 2.08247 -0.00020 -0.00157 0.01941 0.00575 2.08822 X19 -7.21468 0.00012 0.00657 0.00070 0.00171 -7.21297 Y19 0.50576 0.00032 -0.00355 0.01767 0.01414 0.51991 Z19 0.37408 0.00017 0.00282 -0.00384 0.00614 0.38022 X20 -5.22157 -0.00051 0.01033 0.06748 0.07899 -5.14259 Y20 0.87749 -0.00017 -0.00961 -0.02499 -0.03635 0.84114 Z20 3.82402 -0.00058 0.00034 -0.03838 -0.03480 3.78922 X21 -10.30260 0.00055 0.00877 -0.00237 -0.00165 -10.30425 Y21 2.96449 -0.00045 -0.00001 0.03343 0.03168 2.99618 Z21 -0.11021 0.00030 0.00923 0.08394 0.10897 -0.00124 X22 1.24864 -0.00065 -0.01121 -0.06888 -0.09675 1.15189 Y22 5.99084 -0.00043 0.01437 0.03673 0.06020 6.05104 Z22 -3.12145 0.00065 0.00741 -0.08249 -0.07987 -3.20132 X23 -3.92400 0.00073 -0.03106 -0.00216 -0.04189 -3.96589 Y23 7.69985 -0.00094 0.00638 -0.04185 -0.03403 7.66582 Z23 1.22714 -0.00031 -0.01486 0.03794 0.03028 1.25742 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.123591 0.001800 NO RMS Displacement 0.045683 0.001200 NO Predicted change in Energy=-1.670739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.133511 2.816981 -0.668947 2 17 0 -4.064005 -1.677906 -0.546259 3 17 0 -2.246813 1.128475 -1.424035 4 17 0 0.407888 1.339525 1.565502 5 6 0 1.918589 1.944289 1.453355 6 7 0 2.986506 2.362463 1.396675 7 6 0 1.728143 -2.008528 0.954494 8 6 0 2.599989 -1.238993 0.195248 9 6 0 2.172221 -0.684248 -1.004565 10 6 0 0.874251 -0.904811 -1.446863 11 6 0 0.003138 -1.677247 -0.688554 12 6 0 0.428599 -2.226605 0.513152 13 1 0 2.061037 -2.436927 1.891172 14 1 0 3.611990 -1.066901 0.540067 15 1 0 2.850108 -0.080112 -1.594114 16 1 0 0.542586 -0.475908 -2.384059 17 1 0 -1.007985 -1.853399 -1.034358 18 1 0 -0.252572 -2.824536 1.105039 19 13 0 -3.816939 0.275122 0.201204 20 17 0 -2.721340 0.445112 2.005166 21 17 0 -5.452777 1.585509 -0.000659 22 17 0 0.609555 3.202073 -1.694064 23 17 0 -2.098658 4.056576 0.665400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.367201 0.000000 3 Cl 2.158853 3.456654 0.000000 4 Cl 3.090558 5.793293 4.003662 0.000000 5 C 3.818518 7.273938 5.127913 1.631115 0.000000 6 N 4.631191 8.355195 6.071800 2.779241 1.148272 7 C 5.840390 5.992541 5.594503 3.650461 3.988720 8 C 5.580034 6.719470 5.631915 3.651255 3.490046 9 C 4.826915 6.331502 4.794766 3.716689 3.607617 10 C 4.299767 5.078891 3.725025 3.785352 4.197533 11 C 4.635779 4.069631 3.670870 3.787547 4.623013 12 C 5.410666 4.648323 4.708193 3.718220 4.527738 13 H 6.660548 6.635761 6.500789 4.135281 4.405340 14 H 6.250283 7.776524 6.557663 4.136264 3.573369 15 H 5.011816 7.173277 5.241012 4.238276 3.775314 16 H 4.073577 5.103233 3.358041 4.348905 4.740937 17 H 4.686334 3.099725 3.252402 4.354163 5.401480 18 H 5.979113 4.309125 5.098971 4.241184 5.251377 19 Al 3.797234 2.105721 2.415555 4.565460 6.103301 20 Cl 3.911246 3.580464 3.528680 3.284104 4.907236 21 Cl 4.540836 3.588348 3.537384 6.071306 7.521962 22 Cl 2.058505 6.853745 3.539994 3.759592 3.633434 23 Cl 2.061210 6.181827 3.600203 3.804645 4.606616 6 7 8 9 10 6 N 0.000000 7 C 4.569963 0.000000 8 C 3.816191 1.388795 0.000000 9 C 3.963769 2.406000 1.389345 0.000000 10 C 4.818964 2.777380 2.405489 1.388885 0.000000 11 C 5.437640 2.405202 2.777914 2.406415 1.389435 12 C 5.327575 1.389661 2.406527 2.778948 2.405703 13 H 4.912755 1.082455 2.145150 3.386670 3.859834 14 H 3.589644 2.146460 1.082896 2.145984 3.386647 15 H 3.863884 3.387181 2.146482 1.082626 2.146117 16 H 5.321940 3.860104 3.386448 2.145255 1.082726 17 H 6.295981 3.386147 3.860945 3.388438 2.147741 18 H 6.122226 2.147503 3.388033 3.861462 3.386337 19 Al 7.216163 6.044042 6.593143 6.184198 5.110346 20 Cl 6.051942 5.188657 5.867584 5.854987 5.164017 21 Cl 8.589394 8.086719 8.535996 8.018741 6.951582 22 Cl 3.988422 5.951173 5.220575 4.245094 4.122823 23 Cl 5.409591 7.177289 7.095166 6.595802 6.157533 11 12 13 14 15 11 C 0.000000 12 C 1.388131 0.000000 13 H 3.386303 2.146632 0.000000 14 H 3.860809 3.388159 2.471418 0.000000 15 H 3.387642 3.861569 4.280704 2.471629 0.000000 16 H 2.146849 3.387000 4.942559 4.280307 2.470895 17 H 1.083042 2.144258 4.279968 4.943841 4.282844 18 H 2.144443 1.082518 2.474073 4.282910 4.944079 19 Al 4.381370 4.937666 6.690427 7.556775 6.913673 20 Cl 4.379876 4.391616 5.584825 6.674112 6.653699 21 Cl 6.394199 7.027574 8.730201 9.460320 8.616918 22 Cl 5.018622 5.863028 6.838058 5.677156 3.975274 23 Cl 6.255196 6.774111 7.808403 7.673150 6.834316 16 17 18 19 20 16 H 0.000000 17 H 2.474560 0.000000 18 H 4.280437 2.467949 0.000000 19 Al 5.123777 3.734627 4.809315 0.000000 20 Cl 5.546782 4.178211 4.194716 2.117431 0.000000 21 Cl 6.773065 5.714087 6.907473 2.105665 3.575554 22 Cl 3.742742 5.348780 6.700617 5.634974 5.690343 23 Cl 6.067848 6.245522 7.137999 4.179397 3.901971 21 22 23 21 Cl 0.000000 22 Cl 6.498675 0.000000 23 Cl 4.218995 3.692109 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.064486 -1.935102 -0.699363 2 17 0 2.700963 2.738240 -0.574001 3 17 0 1.088028 -0.190006 -1.452789 4 17 0 -1.624450 -0.527408 1.472605 5 6 0 -3.090515 -1.228484 1.332321 6 7 0 -4.128053 -1.714445 1.255594 7 6 0 -3.137370 2.721056 0.776603 8 6 0 -3.938925 1.887088 0.007996 9 6 0 -3.446078 1.343877 -1.171963 10 6 0 -2.153635 1.640269 -1.585177 11 6 0 -1.352970 2.477074 -0.817570 12 6 0 -1.843223 3.015081 0.364424 13 1 0 -3.520777 3.140527 1.697880 14 1 0 -4.946608 1.655873 0.330140 15 1 0 -4.068965 0.689664 -1.768701 16 1 0 -1.771409 1.220209 -2.506995 17 1 0 -0.346393 2.712269 -1.140783 18 1 0 -1.216727 3.663344 0.963676 19 13 0 2.558545 0.784135 0.197525 20 17 0 1.429594 0.570175 1.976065 21 17 0 4.278582 -0.422328 0.057005 22 17 0 -1.623673 -2.444550 -1.761448 23 17 0 1.071199 -3.092004 0.677842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2564452 0.1716196 0.1330293 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2499.6687781191 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2499.6472303806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26316 LenP2D= 57965. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.47D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003235 0.003248 -0.006400 Ang= 0.90 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20170947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2562 1457. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1974 1865. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88239060 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.80092-101.75232-101.71283-101.71237-101.69079 Alpha occ. eigenvalues -- -101.68535-101.68388 -56.28828 -56.25116 -14.47471 Alpha occ. eigenvalues -- -10.40076 -10.29320 -10.29287 -10.29280 -10.29231 Alpha occ. eigenvalues -- -10.29217 -10.29189 -9.68420 -9.63995 -9.59998 Alpha occ. eigenvalues -- -9.59948 -9.57829 -9.57281 -9.57134 -7.43173 Alpha occ. eigenvalues -- -7.42197 -7.42105 -7.38266 -7.38017 -7.37856 Alpha occ. eigenvalues -- -7.34319 -7.34271 -7.33941 -7.33894 -7.33884 Alpha occ. eigenvalues -- -7.33848 -7.32112 -7.31791 -7.31744 -7.31574 Alpha occ. eigenvalues -- -7.31428 -7.31225 -7.31204 -7.31075 -7.31058 Alpha occ. eigenvalues -- -4.35583 -4.31814 -2.89822 -2.89414 -2.89263 Alpha occ. eigenvalues -- -2.85959 -2.85650 -2.85627 -1.08176 -1.02265 Alpha occ. eigenvalues -- -0.98478 -0.96510 -0.94481 -0.93604 -0.92587 Alpha occ. eigenvalues -- -0.91167 -0.90799 -0.85241 -0.85220 -0.70232 Alpha occ. eigenvalues -- -0.70210 -0.68425 -0.62152 -0.59062 -0.56142 Alpha occ. eigenvalues -- -0.55199 -0.54730 -0.54675 -0.54060 -0.51520 Alpha occ. eigenvalues -- -0.51298 -0.51161 -0.50765 -0.50004 -0.49396 Alpha occ. eigenvalues -- -0.48368 -0.47135 -0.46854 -0.46521 -0.45230 Alpha occ. eigenvalues -- -0.44922 -0.44236 -0.43687 -0.43373 -0.43190 Alpha occ. eigenvalues -- -0.42998 -0.42920 -0.42733 -0.42463 -0.42261 Alpha occ. eigenvalues -- -0.41477 -0.41118 -0.40105 -0.33968 -0.33963 Alpha virt. eigenvalues -- -0.00153 0.02313 0.04109 0.04794 0.05370 Alpha virt. eigenvalues -- 0.06458 0.06788 0.07087 0.08663 0.10109 Alpha virt. eigenvalues -- 0.10426 0.12192 0.12466 0.13981 0.14745 Alpha virt. eigenvalues -- 0.15313 0.15722 0.17084 0.17558 0.17794 Alpha virt. eigenvalues -- 0.18684 0.19193 0.19487 0.20090 0.20226 Alpha virt. eigenvalues -- 0.21005 0.21582 0.22494 0.22690 0.23629 Alpha virt. eigenvalues -- 0.23998 0.24761 0.25776 0.25985 0.27419 Alpha virt. eigenvalues -- 0.27700 0.27842 0.28722 0.28775 0.29421 Alpha virt. eigenvalues -- 0.29543 0.29896 0.30323 0.30768 0.30875 Alpha virt. eigenvalues -- 0.31193 0.31688 0.32694 0.33756 0.33814 Alpha virt. eigenvalues -- 0.34301 0.34521 0.34783 0.36541 0.37935 Alpha virt. eigenvalues -- 0.38574 0.39173 0.39283 0.40101 0.40297 Alpha virt. eigenvalues -- 0.40530 0.41092 0.41790 0.41863 0.42071 Alpha virt. eigenvalues -- 0.42583 0.42747 0.43130 0.44032 0.44757 Alpha virt. eigenvalues -- 0.44827 0.45770 0.46054 0.46384 0.46702 Alpha virt. eigenvalues -- 0.48401 0.48478 0.48619 0.49009 0.49456 Alpha virt. eigenvalues -- 0.49834 0.50115 0.50253 0.50674 0.50928 Alpha virt. eigenvalues -- 0.51864 0.52223 0.52470 0.52996 0.53602 Alpha virt. eigenvalues -- 0.53753 0.54111 0.54532 0.55213 0.56336 Alpha virt. eigenvalues -- 0.56610 0.56849 0.57317 0.57694 0.58023 Alpha virt. eigenvalues -- 0.58648 0.58971 0.59317 0.59512 0.60826 Alpha virt. eigenvalues -- 0.61148 0.62116 0.62437 0.63402 0.63831 Alpha virt. eigenvalues -- 0.64727 0.65911 0.66062 0.66395 0.66983 Alpha virt. eigenvalues -- 0.68055 0.68507 0.69291 0.69752 0.70214 Alpha virt. eigenvalues -- 0.71691 0.71958 0.72687 0.73053 0.73691 Alpha virt. eigenvalues -- 0.74310 0.75054 0.75271 0.76037 0.76912 Alpha virt. eigenvalues -- 0.77774 0.77990 0.78227 0.79665 0.80764 Alpha virt. eigenvalues -- 0.81557 0.82165 0.83186 0.83235 0.84156 Alpha virt. eigenvalues -- 0.84582 0.84663 0.85354 0.86560 0.87316 Alpha virt. eigenvalues -- 0.87865 0.87989 0.88444 0.89437 0.89959 Alpha virt. eigenvalues -- 0.90466 0.91364 0.92437 0.93193 0.93855 Alpha virt. eigenvalues -- 0.94453 0.96025 0.98119 0.99335 1.01042 Alpha virt. eigenvalues -- 1.02335 1.03816 1.04705 1.05223 1.06157 Alpha virt. eigenvalues -- 1.07173 1.08070 1.08879 1.09282 1.09923 Alpha virt. eigenvalues -- 1.10303 1.10938 1.11831 1.12683 1.13353 Alpha virt. eigenvalues -- 1.13826 1.14506 1.15838 1.16653 1.16883 Alpha virt. eigenvalues -- 1.17228 1.17490 1.17872 1.18085 1.18374 Alpha virt. eigenvalues -- 1.18803 1.19023 1.19630 1.20155 1.21036 Alpha virt. eigenvalues -- 1.21905 1.23802 1.25155 1.25864 1.26706 Alpha virt. eigenvalues -- 1.27015 1.28028 1.28506 1.28895 1.30947 Alpha virt. eigenvalues -- 1.31548 1.33297 1.33970 1.34894 1.35546 Alpha virt. eigenvalues -- 1.37679 1.38191 1.40257 1.42207 1.43219 Alpha virt. eigenvalues -- 1.43900 1.44746 1.45651 1.47974 1.51532 Alpha virt. eigenvalues -- 1.52707 1.55954 1.56645 1.57804 1.58940 Alpha virt. eigenvalues -- 1.62144 1.64315 1.65325 1.66239 1.66996 Alpha virt. eigenvalues -- 1.67894 1.68920 1.70046 1.70657 1.72555 Alpha virt. eigenvalues -- 1.75992 1.77741 1.79131 1.80967 1.81881 Alpha virt. eigenvalues -- 1.82967 1.83200 1.83315 1.83916 1.84839 Alpha virt. eigenvalues -- 1.85325 1.85719 1.86012 1.86577 1.86924 Alpha virt. eigenvalues -- 1.87577 1.87799 1.88320 1.89074 1.89319 Alpha virt. eigenvalues -- 1.89761 1.90484 1.91307 1.92146 1.92483 Alpha virt. eigenvalues -- 1.93474 1.94000 1.94970 1.95606 1.95962 Alpha virt. eigenvalues -- 1.96413 1.96642 1.97541 1.98034 1.99079 Alpha virt. eigenvalues -- 1.99603 2.00024 2.00903 2.01733 2.02324 Alpha virt. eigenvalues -- 2.02372 2.03207 2.04283 2.04437 2.05759 Alpha virt. eigenvalues -- 2.06389 2.07227 2.07686 2.08163 2.08631 Alpha virt. eigenvalues -- 2.08919 2.09229 2.10237 2.11741 2.12211 Alpha virt. eigenvalues -- 2.12405 2.13390 2.13714 2.14021 2.14564 Alpha virt. eigenvalues -- 2.14931 2.15031 2.15102 2.15733 2.16331 Alpha virt. eigenvalues -- 2.16625 2.16927 2.17194 2.17327 2.17491 Alpha virt. eigenvalues -- 2.17966 2.18298 2.18866 2.19465 2.20812 Alpha virt. eigenvalues -- 2.21249 2.21775 2.21908 2.22783 2.25300 Alpha virt. eigenvalues -- 2.26015 2.27230 2.29166 2.29731 2.29894 Alpha virt. eigenvalues -- 2.30932 2.31415 2.32141 2.32591 2.33003 Alpha virt. eigenvalues -- 2.33381 2.33812 2.34567 2.35486 2.35869 Alpha virt. eigenvalues -- 2.36680 2.36858 2.37076 2.37647 2.38103 Alpha virt. eigenvalues -- 2.38692 2.39199 2.39400 2.39945 2.40989 Alpha virt. eigenvalues -- 2.41733 2.42704 2.43750 2.44741 2.45165 Alpha virt. eigenvalues -- 2.45846 2.46106 2.46470 2.46848 2.47578 Alpha virt. eigenvalues -- 2.49483 2.49692 2.50342 2.51384 2.52571 Alpha virt. eigenvalues -- 2.52851 2.55027 2.57783 2.58463 2.59329 Alpha virt. eigenvalues -- 2.59790 2.60594 2.61550 2.62787 2.66800 Alpha virt. eigenvalues -- 2.67137 2.69244 2.70504 2.70715 2.71368 Alpha virt. eigenvalues -- 2.73566 2.73886 2.77993 2.78262 2.78704 Alpha virt. eigenvalues -- 2.82113 2.82433 2.83396 2.84753 2.85093 Alpha virt. eigenvalues -- 2.86018 2.87610 2.90249 2.90577 2.90833 Alpha virt. eigenvalues -- 2.91468 2.91999 2.94200 2.94605 2.96699 Alpha virt. eigenvalues -- 2.97088 3.00702 3.01014 3.01719 3.04733 Alpha virt. eigenvalues -- 3.05420 3.05983 3.06292 3.09419 3.10574 Alpha virt. eigenvalues -- 3.13343 3.13847 3.14448 3.14564 3.14795 Alpha virt. eigenvalues -- 3.14990 3.15349 3.16347 3.21405 3.21453 Alpha virt. eigenvalues -- 3.23041 3.24261 3.25837 3.26890 3.27641 Alpha virt. eigenvalues -- 3.29417 3.30840 3.31753 3.32631 3.34107 Alpha virt. eigenvalues -- 3.36671 3.38135 3.38802 3.39687 3.39951 Alpha virt. eigenvalues -- 3.40024 3.40735 3.41530 3.42206 3.44022 Alpha virt. eigenvalues -- 3.49390 3.49576 3.49780 3.50153 3.53483 Alpha virt. eigenvalues -- 3.59236 3.59310 3.63210 3.64092 3.65261 Alpha virt. eigenvalues -- 3.67989 3.69528 3.70255 3.70401 3.76992 Alpha virt. eigenvalues -- 3.78560 3.82140 3.84703 3.84946 3.85422 Alpha virt. eigenvalues -- 3.85848 3.85979 3.86311 3.86404 3.89078 Alpha virt. eigenvalues -- 3.90840 3.91439 3.93541 3.94872 3.96417 Alpha virt. eigenvalues -- 3.96835 3.97152 3.98472 3.99876 4.00250 Alpha virt. eigenvalues -- 4.02654 4.02686 4.03410 4.07276 4.07684 Alpha virt. eigenvalues -- 4.15329 4.18646 4.19019 4.23604 4.24342 Alpha virt. eigenvalues -- 4.25084 4.29793 4.32018 4.32312 4.32977 Alpha virt. eigenvalues -- 4.35834 4.36005 4.40379 4.40543 4.40670 Alpha virt. eigenvalues -- 4.41287 4.41523 4.52216 4.54525 4.54911 Alpha virt. eigenvalues -- 4.57224 4.57406 4.63639 4.67092 4.67330 Alpha virt. eigenvalues -- 4.68895 4.73960 4.74285 4.75341 4.76138 Alpha virt. eigenvalues -- 4.81145 4.84672 4.85057 4.85749 4.86453 Alpha virt. eigenvalues -- 4.86650 4.90692 4.96184 5.07606 5.07840 Alpha virt. eigenvalues -- 5.10581 5.11121 5.14630 5.22101 5.22803 Alpha virt. eigenvalues -- 5.30130 5.30639 5.31190 5.44595 5.45146 Alpha virt. eigenvalues -- 5.52633 5.53254 5.55216 5.63325 5.63820 Alpha virt. eigenvalues -- 5.66328 5.66757 5.67902 5.87042 5.87161 Alpha virt. eigenvalues -- 5.91723 5.94480 6.26029 6.26296 6.31932 Alpha virt. eigenvalues -- 6.89305 7.88047 7.96666 8.09308 8.11962 Alpha virt. eigenvalues -- 8.12882 8.13310 8.14202 8.14293 8.14726 Alpha virt. eigenvalues -- 8.15589 8.15902 8.16803 8.17527 8.18211 Alpha virt. eigenvalues -- 8.18961 8.19856 8.20432 8.20762 8.21733 Alpha virt. eigenvalues -- 8.23179 8.23788 8.24863 8.25703 8.26433 Alpha virt. eigenvalues -- 8.27202 8.27777 8.29709 8.30024 8.30079 Alpha virt. eigenvalues -- 8.31005 8.31628 8.33527 8.33809 8.35608 Alpha virt. eigenvalues -- 8.38008 8.43363 8.47756 9.28564 9.48483 Alpha virt. eigenvalues -- 9.50241 9.52336 9.55204 9.55848 10.81342 Alpha virt. eigenvalues -- 10.82464 10.83635 10.84920 10.86328 10.86726 Alpha virt. eigenvalues -- 10.88181 10.88614 10.89300 10.90248 10.91048 Alpha virt. eigenvalues -- 10.92711 10.95193 11.00659 11.13190 11.16643 Alpha virt. eigenvalues -- 11.22997 11.25178 11.26400 11.26757 11.44919 Alpha virt. eigenvalues -- 22.60087 22.71490 23.28130 23.28624 23.38775 Alpha virt. eigenvalues -- 23.39309 24.25119 24.96286 25.02017 25.03026 Alpha virt. eigenvalues -- 25.08767 25.26102 25.49535 26.59666 32.25646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.970977 -0.000547 0.359563 0.070218 -0.001281 -0.000738 2 Cl -0.000547 16.836506 -0.015205 -0.000004 -0.000000 -0.000000 3 Cl 0.359563 -0.015205 16.607234 -0.001963 0.000152 0.000000 4 Cl 0.070218 -0.000004 -0.001963 16.498335 0.366242 -0.046485 5 C -0.001281 -0.000000 0.000152 0.366242 4.808717 0.849884 6 N -0.000738 -0.000000 0.000000 -0.046485 0.849884 6.247489 7 C 0.000176 0.000094 -0.000064 0.005290 -0.002490 -0.000648 8 C -0.000489 -0.000002 0.000141 -0.005454 0.003827 -0.001651 9 C 0.000340 0.000003 -0.000854 0.004303 0.000678 -0.001324 10 C 0.002178 -0.000212 -0.003676 -0.007278 -0.000143 -0.000022 11 C 0.000130 -0.008765 -0.002766 0.003094 -0.000427 0.000013 12 C -0.000192 0.000895 0.001125 -0.009493 0.000266 0.000103 13 H 0.000007 -0.000001 -0.000000 0.000277 -0.000034 -0.000011 14 H 0.000002 -0.000000 0.000000 -0.000252 0.000377 0.000803 15 H 0.000116 0.000000 -0.000005 -0.000117 0.000459 0.000348 16 H 0.000092 -0.000013 0.000225 -0.000039 -0.000065 -0.000004 17 H -0.000258 0.009568 -0.000984 0.000000 -0.000014 -0.000000 18 H -0.000006 0.000934 0.000015 -0.000353 0.000009 0.000001 19 Al 0.005990 0.464714 0.194686 -0.000770 0.000109 -0.000003 20 Cl 0.011642 -0.015546 -0.017606 -0.000648 0.000506 -0.000013 21 Cl 0.001851 -0.015380 -0.015436 0.000005 0.000000 -0.000000 22 Cl 0.502282 -0.000001 -0.012643 -0.006592 0.003429 -0.001072 23 Cl 0.503671 -0.000007 -0.012917 -0.005543 0.000673 0.000010 7 8 9 10 11 12 1 Al 0.000176 -0.000489 0.000340 0.002178 0.000130 -0.000192 2 Cl 0.000094 -0.000002 0.000003 -0.000212 -0.008765 0.000895 3 Cl -0.000064 0.000141 -0.000854 -0.003676 -0.002766 0.001125 4 Cl 0.005290 -0.005454 0.004303 -0.007278 0.003094 -0.009493 5 C -0.002490 0.003827 0.000678 -0.000143 -0.000427 0.000266 6 N -0.000648 -0.001651 -0.001324 -0.000022 0.000013 0.000103 7 C 4.956699 0.426697 -0.047941 -0.035199 -0.035457 0.451993 8 C 0.426697 5.072981 0.406538 -0.016809 -0.055060 -0.022608 9 C -0.047941 0.406538 5.012451 0.407974 -0.026615 -0.031547 10 C -0.035199 -0.016809 0.407974 5.094459 0.393926 -0.027030 11 C -0.035457 -0.055060 -0.026615 0.393926 5.053425 0.434270 12 C 0.451993 -0.022608 -0.031547 -0.027030 0.434270 4.976528 13 H 0.448794 -0.041059 0.008091 -0.003229 0.009063 -0.041362 14 H -0.040005 0.454143 -0.044936 0.008847 -0.003418 0.008557 15 H 0.008449 -0.042580 0.454221 -0.044838 0.009377 -0.003312 16 H -0.001999 0.006455 -0.031347 0.443306 -0.040113 0.005845 17 H 0.003268 -0.001163 0.003468 -0.032086 0.423065 -0.026403 18 H -0.035592 0.007774 -0.002832 0.008474 -0.041810 0.445047 19 Al -0.000117 0.000047 -0.000192 -0.000010 0.000678 0.001026 20 Cl -0.000521 0.000061 -0.000016 -0.000371 -0.000176 0.001027 21 Cl -0.000000 0.000000 -0.000000 0.000010 -0.000037 0.000000 22 Cl 0.000153 -0.000740 -0.000734 -0.001852 -0.000075 -0.000047 23 Cl 0.000002 0.000001 0.000002 -0.000027 -0.000004 0.000002 13 14 15 16 17 18 1 Al 0.000007 0.000002 0.000116 0.000092 -0.000258 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000013 0.009568 0.000934 3 Cl -0.000000 0.000000 -0.000005 0.000225 -0.000984 0.000015 4 Cl 0.000277 -0.000252 -0.000117 -0.000039 0.000000 -0.000353 5 C -0.000034 0.000377 0.000459 -0.000065 -0.000014 0.000009 6 N -0.000011 0.000803 0.000348 -0.000004 -0.000000 0.000001 7 C 0.448794 -0.040005 0.008449 -0.001999 0.003268 -0.035592 8 C -0.041059 0.454143 -0.042580 0.006455 -0.001163 0.007774 9 C 0.008091 -0.044936 0.454221 -0.031347 0.003468 -0.002832 10 C -0.003229 0.008847 -0.044838 0.443306 -0.032086 0.008474 11 C 0.009063 -0.003418 0.009377 -0.040113 0.423065 -0.041810 12 C -0.041362 0.008557 -0.003312 0.005845 -0.026403 0.445047 13 H 0.487004 -0.004486 -0.000098 0.000029 -0.000118 -0.004461 14 H -0.004486 0.481628 -0.004434 -0.000102 0.000036 -0.000107 15 H -0.000098 -0.004434 0.484438 -0.003908 -0.000132 0.000024 16 H 0.000029 -0.000102 -0.003908 0.471977 -0.002746 -0.000093 17 H -0.000118 0.000036 -0.000132 -0.002746 0.477696 -0.004136 18 H -0.004461 -0.000107 0.000024 -0.000093 -0.004136 0.488451 19 Al -0.000006 0.000001 -0.000003 0.000045 0.000449 0.000320 20 Cl -0.000013 0.000001 0.000000 -0.000005 -0.000719 0.000493 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000010 -0.000000 22 Cl 0.000001 -0.000010 0.001118 0.001143 -0.000032 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.005990 0.011642 0.001851 0.502282 0.503671 2 Cl 0.464714 -0.015546 -0.015380 -0.000001 -0.000007 3 Cl 0.194686 -0.017606 -0.015436 -0.012643 -0.012917 4 Cl -0.000770 -0.000648 0.000005 -0.006592 -0.005543 5 C 0.000109 0.000506 0.000000 0.003429 0.000673 6 N -0.000003 -0.000013 -0.000000 -0.001072 0.000010 7 C -0.000117 -0.000521 -0.000000 0.000153 0.000002 8 C 0.000047 0.000061 0.000000 -0.000740 0.000001 9 C -0.000192 -0.000016 -0.000000 -0.000734 0.000002 10 C -0.000010 -0.000371 0.000010 -0.001852 -0.000027 11 C 0.000678 -0.000176 -0.000037 -0.000075 -0.000004 12 C 0.001026 0.001027 0.000000 -0.000047 0.000002 13 H -0.000006 -0.000013 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000010 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001118 0.000000 16 H 0.000045 -0.000005 0.000001 0.001143 0.000000 17 H 0.000449 -0.000719 0.000010 -0.000032 0.000000 18 H 0.000320 0.000493 -0.000000 -0.000000 0.000000 19 Al 10.898676 0.436535 0.468848 0.000052 0.002935 20 Cl 0.436535 16.880460 -0.015613 -0.000019 -0.004628 21 Cl 0.468848 -0.015613 16.838070 -0.000003 -0.000937 22 Cl 0.000052 -0.000019 -0.000003 16.671454 -0.010888 23 Cl 0.002935 -0.004628 -0.000937 -0.010888 16.670860 Mulliken charges: 1 1 Al 0.574277 2 Cl -0.257032 3 Cl -0.079023 4 Cl 0.137226 5 C -0.030874 6 N -0.046682 7 C -0.101582 8 C -0.191053 9 C -0.109730 10 C -0.186391 11 C -0.112316 12 C -0.164691 13 H 0.141611 14 H 0.143353 15 H 0.140874 16 H 0.151316 17 H 0.151230 18 H 0.137848 19 Al 0.525988 20 Cl -0.274832 21 Cl -0.261389 22 Cl -0.144923 23 Cl -0.143205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.574277 2 Cl -0.257032 3 Cl -0.079023 4 Cl 0.137226 5 C -0.030874 6 N -0.046682 7 C 0.040029 8 C -0.047699 9 C 0.031144 10 C -0.035076 11 C 0.038914 12 C -0.026843 19 Al 0.525988 20 Cl -0.274832 21 Cl -0.261389 22 Cl -0.144923 23 Cl -0.143205 Electronic spatial extent (au): = 8210.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8379 Y= -1.4730 Z= -1.7872 Tot= 2.9566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.8707 YY= -165.9788 ZZ= -153.9324 XY= -10.2890 XZ= -2.6848 YZ= 8.6516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6101 YY= 3.2818 ZZ= 15.3283 XY= -10.2890 XZ= -2.6848 YZ= 8.6516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5343 YYY= -37.9923 ZZZ= -5.5737 XYY= 24.4339 XXY= 26.3202 XXZ= -8.9345 XZZ= 2.1962 YZZ= -9.4863 YYZ= 8.8758 XYZ= -13.5146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6511.5942 YYYY= -3626.2168 ZZZZ= -1425.5434 XXXY= -175.9342 XXXZ= 95.8102 YYYX= -3.8313 YYYZ= 94.0597 ZZZX= -21.2222 ZZZY= 21.1005 XXYY= -1744.1771 XXZZ= -1233.1894 YYZZ= -819.8673 XXYZ= 117.5330 YYXZ= -28.9264 ZZXY= -10.0964 N-N= 2.499647230381D+03 E-N=-1.457176198735D+04 KE= 4.024793034136D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26316 LenP2D= 57965. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000983595 0.001293370 0.000221420 2 17 0.000130020 0.000841402 0.000304849 3 17 0.000487466 -0.000032931 -0.000144859 4 17 0.001344293 0.000962181 0.000130199 5 6 -0.001355821 -0.001095102 -0.000022058 6 7 -0.000058371 0.000306026 -0.000445449 7 6 -0.000280372 -0.000069335 -0.000159049 8 6 -0.000006618 0.000060298 0.000040497 9 6 -0.000331960 0.000032053 0.000040446 10 6 0.000125140 0.000054176 0.000175024 11 6 0.000082532 0.000124057 -0.000168637 12 6 0.000484023 -0.000012269 0.000114814 13 1 -0.000142516 0.000117587 -0.000220504 14 1 -0.000577554 -0.000107482 -0.000132487 15 1 -0.000280406 -0.000216967 0.000201027 16 1 0.000101945 -0.000136418 0.000285750 17 1 0.000534837 0.000038836 0.000142487 18 1 0.000244736 0.000170029 -0.000104632 19 13 -0.000447541 0.000203695 0.000300725 20 17 -0.000798962 -0.000347440 -0.000606774 21 17 0.000809409 -0.000712021 0.000297061 22 17 -0.000075522 -0.000381273 0.000528967 23 17 0.000994838 -0.001092471 -0.000778816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355821 RMS 0.000503391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 10 9 11 12 DE= -2.27D-05 DEPred=-1.67D-04 R= 1.36D-01 Trust test= 1.36D-01 RLast= 3.79D-01 DXMaxT set to 3.57D-01 ITU= 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00055 -0.00004 -0.00000 0.00001 0.00006 Eigenvalues --- 0.00031 0.00112 0.00166 0.00195 0.00223 Eigenvalues --- 0.00295 0.00668 0.00707 0.01201 0.01584 Eigenvalues --- 0.01587 0.02372 0.02763 0.03249 0.03371 Eigenvalues --- 0.04588 0.05351 0.06475 0.06774 0.06775 Eigenvalues --- 0.06894 0.07043 0.07076 0.07105 0.07618 Eigenvalues --- 0.09504 0.09512 0.09528 0.10468 0.12684 Eigenvalues --- 0.12748 0.16209 0.18242 0.20373 0.22989 Eigenvalues --- 0.26772 0.29747 0.29762 0.30962 0.33737 Eigenvalues --- 0.42356 0.43213 0.43540 0.58747 0.58942 Eigenvalues --- 0.64388 0.66102 0.67267 0.67322 0.76278 Eigenvalues --- 0.99252 1.07742 1.21585 1.21667 1.46730 Eigenvalues --- 1.57560 1.57608 2.89873 RFO step: Lambda=-6.90708196D-04 EMin=-5.50822055D-04 Quartic linear search produced a step of -0.41049. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.388 B after Tr= -0.006874 0.003553 -0.005321 Rot= 0.999999 -0.000606 -0.000624 -0.000648 Ang= -0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.14203 -0.00098 0.03434 -0.06148 -0.04250 -2.18452 Y1 5.32332 0.00129 -0.01657 0.02490 0.01059 5.33391 Z1 -1.26413 0.00022 0.03072 -0.03009 0.00449 -1.25964 X2 -7.67986 0.00013 0.01568 -0.03205 -0.02050 -7.70036 Y2 -3.17078 0.00084 -0.01393 0.02336 0.00433 -3.16646 Z2 -1.03228 0.00030 0.01474 -0.07522 -0.06004 -1.09232 X3 -4.24586 0.00049 0.02806 -0.04804 -0.03301 -4.27887 Y3 2.13251 -0.00003 -0.01081 0.02704 0.01753 2.15004 Z3 -2.69104 -0.00014 0.01851 -0.03533 -0.01421 -2.70525 X4 0.77080 0.00134 -0.01651 0.07207 0.04916 0.81996 Y4 2.53134 0.00096 0.02069 0.03591 0.05750 2.58884 Z4 2.95837 0.00013 0.02673 0.08240 0.10591 3.06428 X5 3.62561 -0.00136 -0.00334 0.06163 0.04999 3.67560 Y5 3.67417 -0.00110 -0.02345 0.02451 0.00615 3.68032 Z5 2.74644 -0.00002 -0.01589 -0.06083 -0.08218 2.66427 X6 5.64368 -0.00006 0.00456 0.05388 0.04883 5.69251 Y6 4.46441 0.00031 -0.05073 0.02689 -0.01585 4.44856 Z6 2.63933 -0.00045 -0.04443 -0.16748 -0.21896 2.42038 X7 3.26572 -0.00028 0.00077 -0.00645 -0.00532 3.26039 Y7 -3.79557 -0.00007 0.01028 -0.03446 -0.01861 -3.81418 Z7 1.80373 -0.00016 -0.00327 0.03007 0.01277 1.81651 X8 4.91327 -0.00001 -0.00894 0.01853 0.00629 4.91955 Y8 -2.34136 0.00006 0.02172 -0.04859 -0.01743 -2.35878 Z8 0.36897 0.00004 -0.00272 0.04406 0.02701 0.39597 X9 4.10490 -0.00033 -0.01685 0.04214 0.01778 4.12268 Y9 -1.29304 0.00003 0.02018 -0.02761 0.00373 -1.28931 Z9 -1.89835 0.00004 -0.00105 0.04548 0.03239 -1.86596 X10 1.65210 0.00013 -0.01485 0.04067 0.01776 1.66986 Y10 -1.70985 0.00005 0.00685 0.00741 0.02326 -1.68658 Z10 -2.73418 0.00018 -0.00028 0.03263 0.02289 -2.71129 X11 0.00593 0.00008 -0.00535 0.01669 0.00695 0.01288 Y11 -3.16954 0.00012 -0.00417 0.01963 0.02059 -3.14895 Z11 -1.30118 -0.00017 -0.00072 0.01771 0.00782 -1.29336 X12 0.80993 0.00048 0.00263 -0.00744 -0.00500 0.80493 Y12 -4.20767 -0.00001 -0.00277 -0.00025 0.00039 -4.20728 Z12 0.96972 0.00011 -0.00231 0.01686 0.00311 0.97283 X13 3.89480 -0.00014 0.00666 -0.02489 -0.01460 3.88020 Y13 -4.60512 0.00012 0.01239 -0.05144 -0.03482 -4.63994 Z13 3.57380 -0.00022 -0.00397 0.02857 0.00880 3.58260 X14 6.82567 -0.00058 -0.01086 0.02024 0.00650 6.83217 Y14 -2.01615 -0.00011 0.03304 -0.07770 -0.03353 -2.04968 Z14 1.02058 -0.00013 -0.00287 0.05311 0.03389 1.05447 X15 5.38592 -0.00028 -0.02492 0.06261 0.02732 5.41325 Y15 -0.15139 -0.00022 0.03020 -0.04047 0.00389 -0.14750 Z15 -3.01244 0.00020 0.00003 0.05577 0.04352 -2.96891 X16 1.02534 0.00010 -0.02117 0.05934 0.02685 1.05219 Y16 -0.89934 -0.00014 0.00587 0.02304 0.03927 -0.86007 Z16 -4.50522 0.00029 0.00113 0.03346 0.02690 -4.47832 X17 -1.90482 0.00053 -0.00433 0.01682 0.00769 -1.89713 Y17 -3.50242 0.00004 -0.01296 0.04307 0.03358 -3.46884 Z17 -1.95465 0.00014 0.00061 0.00628 -0.00029 -1.95494 X18 -0.47729 0.00024 0.00994 -0.02675 -0.01416 -0.49145 Y18 -5.33760 0.00017 -0.01119 0.01033 -0.00048 -5.33808 Z18 2.08822 -0.00010 -0.00236 0.00547 -0.00808 2.08014 X19 -7.21297 -0.00045 -0.00070 -0.01875 -0.02654 -7.23951 Y19 0.51991 0.00020 -0.00581 0.00106 -0.01100 0.50891 Z19 0.38022 0.00030 -0.00252 -0.02416 -0.02236 0.35786 X20 -5.14259 -0.00080 -0.03242 0.00556 -0.03006 -5.17264 Y20 0.84114 -0.00035 0.01492 -0.05721 -0.05001 0.79113 Z20 3.78922 -0.00061 0.01429 -0.03337 -0.01699 3.77222 X21 -10.30425 0.00081 0.00068 -0.02083 -0.03089 -10.33514 Y21 2.99618 -0.00071 -0.01301 0.00808 -0.01477 2.98141 Z21 -0.00124 0.00030 -0.04473 0.04538 0.01183 0.01059 X22 1.15189 -0.00008 0.03971 -0.03186 -0.01075 1.14115 Y22 6.05104 -0.00038 -0.02471 -0.00233 -0.01818 6.03286 Z22 -3.20132 0.00053 0.03279 0.02663 0.05996 -3.14135 X23 -3.96589 0.00099 0.01720 -0.03378 -0.03179 -3.99768 Y23 7.66582 -0.00109 0.01397 -0.01695 -0.00614 7.65968 Z23 1.25742 -0.00078 -0.01243 0.02528 0.02180 1.27922 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.218958 0.001800 NO RMS Displacement 0.040313 0.001200 NO Predicted change in Energy=-2.067984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.156000 2.822585 -0.666571 2 17 0 -4.074853 -1.675616 -0.578028 3 17 0 -2.264283 1.137752 -1.431555 4 17 0 0.433902 1.369954 1.621549 5 6 0 1.945042 1.947543 1.409870 6 7 0 3.012346 2.354078 1.280807 7 6 0 1.725326 -2.018378 0.961253 8 6 0 2.603316 -1.248215 0.209539 9 6 0 2.181630 -0.682272 -0.987425 10 6 0 0.883651 -0.892502 -1.434753 11 6 0 0.006814 -1.666351 -0.684415 12 6 0 0.425952 -2.226399 0.514799 13 1 0 2.053311 -2.455353 1.895831 14 1 0 3.615429 -1.084644 0.558003 15 1 0 2.864567 -0.078051 -1.571082 16 1 0 0.556794 -0.455129 -2.369826 17 1 0 -1.003916 -1.835629 -1.034511 18 1 0 -0.260065 -2.824789 1.100765 19 13 0 -3.830982 0.269302 0.189372 20 17 0 -2.737244 0.418646 1.996174 21 17 0 -5.469122 1.577693 0.005602 22 17 0 0.603868 3.192450 -1.662333 23 17 0 -2.115483 4.053328 0.676933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.362962 0.000000 3 Cl 2.156885 3.452783 0.000000 4 Cl 3.142200 5.868774 4.081122 0.000000 5 C 3.833245 7.301928 5.142749 1.631552 0.000000 6 N 4.624596 8.361943 6.056333 2.780824 1.149377 7 C 5.864024 6.010737 5.621714 3.685724 3.997256 8 C 5.609942 6.738017 5.663881 3.681704 3.476634 9 C 4.850438 6.348064 4.824508 3.751391 3.566360 10 C 4.307221 5.092545 3.745855 3.829094 4.157437 11 C 4.637133 4.083064 3.684981 3.836538 4.604670 12 C 5.421297 4.664213 4.726856 3.762807 4.531068 13 H 6.687467 6.654500 6.528669 4.163015 4.430956 14 H 6.287492 7.796169 6.593056 4.156717 3.565112 15 H 5.039523 7.189849 5.272831 4.265882 3.719494 16 H 4.071628 5.113930 3.372847 4.390570 4.688941 17 H 4.675197 3.108799 3.253792 4.404286 5.383655 18 H 5.984899 4.323373 5.111874 4.283535 5.266231 19 Al 3.795711 2.105013 2.415813 4.631609 6.137472 20 Cl 3.920391 3.577939 3.534137 3.331891 4.960351 21 Cl 4.539228 3.587287 3.539769 6.123735 7.555037 22 Cl 2.055597 6.838437 3.535722 3.759556 3.575888 23 Cl 2.059208 6.183434 3.601173 3.819968 4.632428 6 7 8 9 10 6 N 0.000000 7 C 4.569125 0.000000 8 C 3.780402 1.388917 0.000000 9 C 3.879998 2.406395 1.389545 0.000000 10 C 4.737709 2.777923 2.405717 1.388901 0.000000 11 C 5.390656 2.405293 2.777736 2.406252 1.389494 12 C 5.315729 1.389592 2.406437 2.779103 2.406143 13 H 4.942532 1.082569 2.145522 3.387247 3.860492 14 H 3.565244 2.146383 1.082846 2.146166 3.386828 15 H 3.751048 3.387545 2.146660 1.082655 2.146146 16 H 5.220010 3.860738 3.386792 2.145395 1.082817 17 H 6.248576 3.386035 3.860679 3.388238 2.147695 18 H 6.128764 2.147450 3.388040 3.861708 3.386838 19 Al 7.236620 6.058204 6.610859 6.200149 5.120092 20 Cl 6.108636 5.188900 5.872995 5.857406 5.157640 21 Cl 8.611865 8.099696 8.555209 8.039126 6.966650 22 Cl 3.894318 5.940842 5.217395 4.237724 4.100842 23 Cl 5.435692 7.190150 7.112797 6.607660 6.157537 11 12 13 14 15 11 C 0.000000 12 C 1.388325 0.000000 13 H 3.386495 2.146617 0.000000 14 H 3.860581 3.387954 2.471607 0.000000 15 H 3.387569 3.861754 4.281260 2.471846 0.000000 16 H 2.147124 3.387562 4.943307 4.280621 2.471031 17 H 1.082958 2.144198 4.279906 4.943524 4.282774 18 H 2.144778 1.082610 2.473929 4.282774 4.944356 19 Al 4.386221 4.945293 6.705271 7.577473 6.931827 20 Cl 4.366076 4.381386 5.587429 6.684660 6.659753 21 Cl 6.402017 7.034366 8.742164 9.482734 8.641631 22 Cl 4.992068 5.842558 6.830746 5.682686 3.976841 23 Cl 6.250771 6.776441 7.824799 7.697808 6.850019 16 17 18 19 20 16 H 0.000000 17 H 2.474805 0.000000 18 H 4.281068 2.468026 0.000000 19 Al 5.130972 3.731075 4.812015 0.000000 20 Cl 5.538603 4.155867 4.178283 2.117333 0.000000 21 Cl 6.788718 5.715826 6.907641 2.104557 3.573363 22 Cl 3.715858 5.316080 6.677444 5.625078 5.678177 23 Cl 6.062177 6.232530 7.136575 4.183241 3.916362 21 22 23 21 Cl 0.000000 22 Cl 6.501588 0.000000 23 Cl 4.222125 3.688922 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.078918 -1.938061 -0.703048 2 17 0 2.716238 2.730310 -0.592558 3 17 0 1.103959 -0.197397 -1.459045 4 17 0 -1.659230 -0.559786 1.522400 5 6 0 -3.126108 -1.230668 1.277147 6 7 0 -4.162805 -1.702872 1.124345 7 6 0 -3.134692 2.736070 0.784226 8 6 0 -3.943111 1.905588 0.018818 9 6 0 -3.454714 1.353191 -1.158959 10 6 0 -2.159899 1.637148 -1.573528 11 6 0 -1.352815 2.471224 -0.809575 12 6 0 -1.838375 3.017918 0.370596 13 1 0 -3.514470 3.162555 1.703919 14 1 0 -4.952770 1.684522 0.341733 15 1 0 -4.083253 0.702072 -1.753203 16 1 0 -1.781208 1.210192 -2.493743 17 1 0 -0.344836 2.697884 -1.134231 18 1 0 -1.206474 3.663430 0.967305 19 13 0 2.569375 0.782749 0.192628 20 17 0 1.436771 0.587029 1.970829 21 17 0 4.288270 -0.425365 0.070058 22 17 0 -1.626870 -2.425437 -1.741426 23 17 0 1.073400 -3.093139 0.681560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2569465 0.1705521 0.1322980 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2495.6634507889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2495.6419034441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26302 LenP2D= 57931. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.47D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000346 0.001025 0.000733 Ang= -0.15 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20498988. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2614 2303. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1093 714. Error on total polarization charges = 0.01918 SCF Done: E(RwB97XD) = -4031.88248279 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79903-101.75253-101.71312-101.71281-101.69040 Alpha occ. eigenvalues -- -101.68524-101.68390 -56.28804 -56.25091 -14.47381 Alpha occ. eigenvalues -- -10.40022 -10.29302 -10.29268 -10.29261 -10.29213 Alpha occ. eigenvalues -- -10.29198 -10.29171 -9.68231 -9.64017 -9.60032 Alpha occ. eigenvalues -- -9.59993 -9.57788 -9.57272 -9.57137 -7.42986 Alpha occ. eigenvalues -- -7.42004 -7.41920 -7.38288 -7.38039 -7.37878 Alpha occ. eigenvalues -- -7.34352 -7.34316 -7.33975 -7.33931 -7.33927 Alpha occ. eigenvalues -- -7.33893 -7.32072 -7.31750 -7.31704 -7.31564 Alpha occ. eigenvalues -- -7.31431 -7.31216 -7.31195 -7.31079 -7.31061 Alpha occ. eigenvalues -- -4.35573 -4.31792 -2.89814 -2.89402 -2.89252 Alpha occ. eigenvalues -- -2.85937 -2.85628 -2.85606 -1.08010 -1.02098 Alpha occ. eigenvalues -- -0.98505 -0.96481 -0.94538 -0.93656 -0.92568 Alpha occ. eigenvalues -- -0.91141 -0.90804 -0.85212 -0.85199 -0.70207 Alpha occ. eigenvalues -- -0.70190 -0.68212 -0.62130 -0.59063 -0.56028 Alpha occ. eigenvalues -- -0.55182 -0.54653 -0.54558 -0.54035 -0.51537 Alpha occ. eigenvalues -- -0.51297 -0.51144 -0.50777 -0.49925 -0.49414 Alpha occ. eigenvalues -- -0.48385 -0.47125 -0.46835 -0.46488 -0.45224 Alpha occ. eigenvalues -- -0.44955 -0.44286 -0.43607 -0.43321 -0.43157 Alpha occ. eigenvalues -- -0.42969 -0.42900 -0.42705 -0.42454 -0.42268 Alpha occ. eigenvalues -- -0.41472 -0.41119 -0.40092 -0.33946 -0.33920 Alpha virt. eigenvalues -- -0.00088 0.02186 0.04192 0.04825 0.05411 Alpha virt. eigenvalues -- 0.06470 0.06875 0.07127 0.08687 0.10109 Alpha virt. eigenvalues -- 0.10428 0.12183 0.12483 0.13994 0.14720 Alpha virt. eigenvalues -- 0.15376 0.15724 0.17105 0.17584 0.17789 Alpha virt. eigenvalues -- 0.18683 0.19176 0.19459 0.20068 0.20240 Alpha virt. eigenvalues -- 0.21023 0.21618 0.22515 0.22698 0.23676 Alpha virt. eigenvalues -- 0.24043 0.24750 0.25782 0.26065 0.27443 Alpha virt. eigenvalues -- 0.27725 0.27907 0.28746 0.28769 0.29477 Alpha virt. eigenvalues -- 0.29544 0.29925 0.30319 0.30811 0.30923 Alpha virt. eigenvalues -- 0.31255 0.31653 0.32564 0.33739 0.33810 Alpha virt. eigenvalues -- 0.34308 0.34563 0.34767 0.36529 0.37941 Alpha virt. eigenvalues -- 0.38609 0.39217 0.39326 0.40052 0.40249 Alpha virt. eigenvalues -- 0.40496 0.41008 0.41794 0.41873 0.42056 Alpha virt. eigenvalues -- 0.42571 0.42692 0.43141 0.43975 0.44585 Alpha virt. eigenvalues -- 0.44844 0.45733 0.46003 0.46425 0.46682 Alpha virt. eigenvalues -- 0.48341 0.48485 0.48693 0.48946 0.49520 Alpha virt. eigenvalues -- 0.49836 0.50062 0.50238 0.50713 0.50884 Alpha virt. eigenvalues -- 0.51878 0.52112 0.52598 0.53017 0.53526 Alpha virt. eigenvalues -- 0.53687 0.54117 0.54248 0.55230 0.56389 Alpha virt. eigenvalues -- 0.56509 0.57093 0.57365 0.57674 0.57973 Alpha virt. eigenvalues -- 0.58604 0.58980 0.59395 0.59532 0.60774 Alpha virt. eigenvalues -- 0.61278 0.62144 0.62384 0.63183 0.63808 Alpha virt. eigenvalues -- 0.64648 0.65743 0.66136 0.66465 0.67015 Alpha virt. eigenvalues -- 0.67987 0.68511 0.69083 0.69648 0.70154 Alpha virt. eigenvalues -- 0.71711 0.71833 0.72657 0.73058 0.73551 Alpha virt. eigenvalues -- 0.74333 0.75102 0.75431 0.76099 0.76884 Alpha virt. eigenvalues -- 0.77733 0.77977 0.78353 0.79603 0.81047 Alpha virt. eigenvalues -- 0.81694 0.82242 0.83207 0.83246 0.84084 Alpha virt. eigenvalues -- 0.84566 0.84787 0.85314 0.86592 0.87371 Alpha virt. eigenvalues -- 0.87932 0.87962 0.88244 0.89495 0.89913 Alpha virt. eigenvalues -- 0.90418 0.91330 0.92345 0.93360 0.93897 Alpha virt. eigenvalues -- 0.94715 0.95962 0.98101 0.99162 1.00985 Alpha virt. eigenvalues -- 1.02279 1.03712 1.04557 1.05199 1.06154 Alpha virt. eigenvalues -- 1.06712 1.07866 1.08913 1.09250 1.09933 Alpha virt. eigenvalues -- 1.10195 1.10943 1.11974 1.12699 1.13430 Alpha virt. eigenvalues -- 1.13783 1.14475 1.15768 1.16660 1.16936 Alpha virt. eigenvalues -- 1.17246 1.17498 1.17744 1.18128 1.18278 Alpha virt. eigenvalues -- 1.18792 1.19120 1.19549 1.20072 1.21128 Alpha virt. eigenvalues -- 1.21704 1.23772 1.25086 1.25768 1.26669 Alpha virt. eigenvalues -- 1.27340 1.28035 1.28684 1.29028 1.30967 Alpha virt. eigenvalues -- 1.31736 1.33229 1.33874 1.34873 1.35607 Alpha virt. eigenvalues -- 1.37732 1.38226 1.40265 1.42056 1.43248 Alpha virt. eigenvalues -- 1.43904 1.44774 1.45648 1.47999 1.50987 Alpha virt. eigenvalues -- 1.52817 1.55853 1.56677 1.57832 1.58896 Alpha virt. eigenvalues -- 1.62343 1.64405 1.65450 1.66267 1.67077 Alpha virt. eigenvalues -- 1.68037 1.68776 1.70049 1.70826 1.72574 Alpha virt. eigenvalues -- 1.75987 1.77815 1.78998 1.81072 1.81821 Alpha virt. eigenvalues -- 1.83103 1.83188 1.83365 1.83932 1.84743 Alpha virt. eigenvalues -- 1.85345 1.85691 1.86044 1.86457 1.86957 Alpha virt. eigenvalues -- 1.87479 1.87724 1.88252 1.89023 1.89407 Alpha virt. eigenvalues -- 1.89725 1.90511 1.91166 1.92286 1.92351 Alpha virt. eigenvalues -- 1.93274 1.93994 1.94734 1.95444 1.95850 Alpha virt. eigenvalues -- 1.96368 1.96490 1.97258 1.97830 1.98986 Alpha virt. eigenvalues -- 1.99584 2.00095 2.00923 2.01743 2.02099 Alpha virt. eigenvalues -- 2.02380 2.03080 2.03909 2.04477 2.05685 Alpha virt. eigenvalues -- 2.06259 2.07317 2.07637 2.08107 2.08500 Alpha virt. eigenvalues -- 2.08957 2.09174 2.10164 2.11740 2.12176 Alpha virt. eigenvalues -- 2.12312 2.13331 2.13625 2.13951 2.14496 Alpha virt. eigenvalues -- 2.14887 2.14926 2.15107 2.15706 2.16263 Alpha virt. eigenvalues -- 2.16625 2.16884 2.17159 2.17326 2.17614 Alpha virt. eigenvalues -- 2.17923 2.18283 2.18762 2.19255 2.19534 Alpha virt. eigenvalues -- 2.20719 2.21163 2.21608 2.22284 2.25283 Alpha virt. eigenvalues -- 2.25976 2.27258 2.29161 2.29741 2.30058 Alpha virt. eigenvalues -- 2.30899 2.31308 2.32005 2.32500 2.32972 Alpha virt. eigenvalues -- 2.33331 2.33720 2.34574 2.35675 2.36032 Alpha virt. eigenvalues -- 2.36715 2.36945 2.37113 2.37577 2.38042 Alpha virt. eigenvalues -- 2.38763 2.39162 2.39423 2.40073 2.41272 Alpha virt. eigenvalues -- 2.41930 2.42581 2.43674 2.44721 2.45012 Alpha virt. eigenvalues -- 2.45799 2.46041 2.46472 2.46900 2.47702 Alpha virt. eigenvalues -- 2.49438 2.49735 2.50372 2.51501 2.52570 Alpha virt. eigenvalues -- 2.52765 2.54861 2.57554 2.58495 2.59440 Alpha virt. eigenvalues -- 2.59887 2.60740 2.61546 2.62346 2.66733 Alpha virt. eigenvalues -- 2.67326 2.69264 2.70589 2.70876 2.71576 Alpha virt. eigenvalues -- 2.73655 2.73913 2.77905 2.78256 2.78724 Alpha virt. eigenvalues -- 2.81949 2.82231 2.83281 2.84790 2.85102 Alpha virt. eigenvalues -- 2.86180 2.87851 2.90218 2.90552 2.90907 Alpha virt. eigenvalues -- 2.91533 2.92145 2.94302 2.95000 2.96961 Alpha virt. eigenvalues -- 2.97210 3.00627 3.00932 3.01589 3.05182 Alpha virt. eigenvalues -- 3.05430 3.05943 3.06738 3.09711 3.10642 Alpha virt. eigenvalues -- 3.13342 3.13809 3.14437 3.14578 3.14769 Alpha virt. eigenvalues -- 3.14936 3.15352 3.16396 3.21418 3.21518 Alpha virt. eigenvalues -- 3.23025 3.24193 3.25497 3.26896 3.27735 Alpha virt. eigenvalues -- 3.29476 3.30854 3.31797 3.32589 3.34260 Alpha virt. eigenvalues -- 3.36650 3.38171 3.38790 3.39713 3.39967 Alpha virt. eigenvalues -- 3.40029 3.40704 3.41544 3.42175 3.43968 Alpha virt. eigenvalues -- 3.49417 3.49605 3.49807 3.50143 3.53480 Alpha virt. eigenvalues -- 3.59249 3.59360 3.63224 3.64085 3.65381 Alpha virt. eigenvalues -- 3.67968 3.69536 3.70276 3.70396 3.76999 Alpha virt. eigenvalues -- 3.78417 3.82003 3.84678 3.84962 3.85431 Alpha virt. eigenvalues -- 3.85856 3.86013 3.86320 3.86399 3.89098 Alpha virt. eigenvalues -- 3.90612 3.91486 3.93251 3.94661 3.96286 Alpha virt. eigenvalues -- 3.96785 3.97145 3.98522 4.00000 4.00338 Alpha virt. eigenvalues -- 4.02719 4.02764 4.03346 4.07237 4.07642 Alpha virt. eigenvalues -- 4.15347 4.18695 4.19024 4.23653 4.24360 Alpha virt. eigenvalues -- 4.25153 4.29827 4.32032 4.32317 4.32982 Alpha virt. eigenvalues -- 4.35868 4.36015 4.40388 4.40535 4.40711 Alpha virt. eigenvalues -- 4.41306 4.41522 4.51592 4.54605 4.55004 Alpha virt. eigenvalues -- 4.57236 4.57410 4.63595 4.67135 4.67406 Alpha virt. eigenvalues -- 4.68864 4.73956 4.74323 4.75320 4.76172 Alpha virt. eigenvalues -- 4.81138 4.84652 4.85072 4.85749 4.86468 Alpha virt. eigenvalues -- 4.86654 4.90685 4.96182 5.07581 5.07859 Alpha virt. eigenvalues -- 5.10663 5.11222 5.14628 5.22087 5.22776 Alpha virt. eigenvalues -- 5.30126 5.30632 5.31262 5.44532 5.45127 Alpha virt. eigenvalues -- 5.52317 5.53248 5.55211 5.63319 5.63799 Alpha virt. eigenvalues -- 5.66084 5.66624 5.67962 5.87038 5.87135 Alpha virt. eigenvalues -- 5.91723 5.94095 6.26027 6.26264 6.31916 Alpha virt. eigenvalues -- 6.89303 7.88191 7.97350 8.08994 8.11908 Alpha virt. eigenvalues -- 8.12756 8.13427 8.14151 8.14277 8.14730 Alpha virt. eigenvalues -- 8.15532 8.15913 8.16767 8.17534 8.18295 Alpha virt. eigenvalues -- 8.19074 8.19790 8.20225 8.20626 8.21632 Alpha virt. eigenvalues -- 8.23177 8.23727 8.24724 8.25710 8.26267 Alpha virt. eigenvalues -- 8.27190 8.27752 8.29650 8.30021 8.30030 Alpha virt. eigenvalues -- 8.30925 8.31602 8.33468 8.33840 8.35595 Alpha virt. eigenvalues -- 8.37937 8.43376 8.47534 9.27822 9.48451 Alpha virt. eigenvalues -- 9.50268 9.52355 9.55167 9.55812 10.81119 Alpha virt. eigenvalues -- 10.82439 10.83610 10.85101 10.86397 10.86825 Alpha virt. eigenvalues -- 10.88271 10.88687 10.88928 10.90092 10.91063 Alpha virt. eigenvalues -- 10.92717 10.95116 11.00601 11.13278 11.16694 Alpha virt. eigenvalues -- 11.23069 11.25243 11.26470 11.26925 11.44734 Alpha virt. eigenvalues -- 22.58547 22.71444 23.28055 23.28585 23.38735 Alpha virt. eigenvalues -- 23.39297 24.25061 24.96234 25.02050 25.02839 Alpha virt. eigenvalues -- 25.08551 25.25980 25.49093 26.58917 32.26034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971860 -0.000549 0.360466 0.065097 -0.001194 -0.000801 2 Cl -0.000549 16.836540 -0.015340 -0.000002 -0.000000 -0.000000 3 Cl 0.360466 -0.015340 16.604424 -0.001541 0.000146 0.000000 4 Cl 0.065097 -0.000002 -0.001541 16.502156 0.367531 -0.046923 5 C -0.001194 -0.000000 0.000146 0.367531 4.807886 0.849094 6 N -0.000801 -0.000000 0.000000 -0.046923 0.849094 6.253159 7 C 0.000143 0.000097 -0.000089 0.004518 -0.002434 -0.000629 8 C -0.000493 -0.000002 0.000143 -0.004597 0.003941 -0.001970 9 C 0.000278 0.000004 -0.000878 0.003320 0.001149 -0.001663 10 C 0.002398 -0.000210 -0.003333 -0.005977 -0.000306 -0.000110 11 C 0.000199 -0.008644 -0.002790 0.002571 -0.000449 0.000024 12 C -0.000188 0.000885 0.001200 -0.008289 0.000258 0.000111 13 H 0.000007 -0.000001 -0.000000 0.000234 -0.000039 -0.000010 14 H 0.000002 -0.000000 0.000000 -0.000212 0.000354 0.000829 15 H 0.000107 0.000000 -0.000004 -0.000114 0.000486 0.000476 16 H 0.000113 -0.000014 0.000254 -0.000027 -0.000077 -0.000004 17 H -0.000288 0.009514 -0.001036 -0.000010 -0.000011 -0.000000 18 H -0.000006 0.000894 0.000019 -0.000331 0.000008 0.000001 19 Al 0.005977 0.464927 0.194421 -0.000641 0.000104 -0.000002 20 Cl 0.011990 -0.015645 -0.017272 -0.000247 0.000474 -0.000010 21 Cl 0.001882 -0.015405 -0.015335 0.000004 0.000000 -0.000000 22 Cl 0.503299 -0.000001 -0.012777 -0.006456 0.003710 -0.001593 23 Cl 0.504500 -0.000007 -0.012858 -0.005216 0.000619 0.000011 7 8 9 10 11 12 1 Al 0.000143 -0.000493 0.000278 0.002398 0.000199 -0.000188 2 Cl 0.000097 -0.000002 0.000004 -0.000210 -0.008644 0.000885 3 Cl -0.000089 0.000143 -0.000878 -0.003333 -0.002790 0.001200 4 Cl 0.004518 -0.004597 0.003320 -0.005977 0.002571 -0.008289 5 C -0.002434 0.003941 0.001149 -0.000306 -0.000449 0.000258 6 N -0.000629 -0.001970 -0.001663 -0.000110 0.000024 0.000111 7 C 4.954773 0.429069 -0.047708 -0.034393 -0.036418 0.454931 8 C 0.429069 5.066565 0.407611 -0.018782 -0.053209 -0.024742 9 C -0.047708 0.407611 5.014218 0.409574 -0.027768 -0.030633 10 C -0.034393 -0.018782 0.409574 5.086502 0.399309 -0.028447 11 C -0.036418 -0.053209 -0.027768 0.399309 5.043630 0.438746 12 C 0.454931 -0.024742 -0.030633 -0.028447 0.438746 4.971448 13 H 0.448325 -0.040920 0.008039 -0.003175 0.008993 -0.041103 14 H -0.039840 0.453881 -0.045022 0.008842 -0.003380 0.008524 15 H 0.008468 -0.042986 0.454389 -0.044662 0.009372 -0.003292 16 H -0.001918 0.006314 -0.030881 0.442306 -0.039520 0.005679 17 H 0.003289 -0.001118 0.003387 -0.032079 0.422404 -0.026340 18 H -0.035447 0.007742 -0.002791 0.008414 -0.041732 0.444469 19 Al -0.000115 0.000046 -0.000180 -0.000016 0.000727 0.001040 20 Cl -0.000544 0.000064 -0.000021 -0.000368 -0.000164 0.001095 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000036 0.000000 22 Cl 0.000154 -0.000707 -0.000800 -0.002007 -0.000059 -0.000056 23 Cl 0.000002 0.000001 0.000003 -0.000031 -0.000002 0.000001 13 14 15 16 17 18 1 Al 0.000007 0.000002 0.000107 0.000113 -0.000288 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000014 0.009514 0.000894 3 Cl -0.000000 0.000000 -0.000004 0.000254 -0.001036 0.000019 4 Cl 0.000234 -0.000212 -0.000114 -0.000027 -0.000010 -0.000331 5 C -0.000039 0.000354 0.000486 -0.000077 -0.000011 0.000008 6 N -0.000010 0.000829 0.000476 -0.000004 -0.000000 0.000001 7 C 0.448325 -0.039840 0.008468 -0.001918 0.003289 -0.035447 8 C -0.040920 0.453881 -0.042986 0.006314 -0.001118 0.007742 9 C 0.008039 -0.045022 0.454389 -0.030881 0.003387 -0.002791 10 C -0.003175 0.008842 -0.044662 0.442306 -0.032079 0.008414 11 C 0.008993 -0.003380 0.009372 -0.039520 0.422404 -0.041732 12 C -0.041103 0.008524 -0.003292 0.005679 -0.026340 0.444469 13 H 0.487236 -0.004473 -0.000099 0.000030 -0.000121 -0.004447 14 H -0.004473 0.482018 -0.004410 -0.000105 0.000037 -0.000109 15 H -0.000099 -0.004410 0.484443 -0.003886 -0.000133 0.000025 16 H 0.000030 -0.000105 -0.003886 0.472786 -0.002755 -0.000096 17 H -0.000121 0.000037 -0.000133 -0.002755 0.479047 -0.004148 18 H -0.004447 -0.000109 0.000025 -0.000096 -0.004148 0.488694 19 Al -0.000006 0.000001 -0.000003 0.000041 0.000521 0.000320 20 Cl -0.000014 0.000001 0.000000 -0.000003 -0.000768 0.000549 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000009 -0.000000 22 Cl 0.000001 -0.000010 0.001077 0.001170 -0.000031 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 1 Al 0.005977 0.011990 0.001882 0.503299 0.504500 2 Cl 0.464927 -0.015645 -0.015405 -0.000001 -0.000007 3 Cl 0.194421 -0.017272 -0.015335 -0.012777 -0.012858 4 Cl -0.000641 -0.000247 0.000004 -0.006456 -0.005216 5 C 0.000104 0.000474 0.000000 0.003710 0.000619 6 N -0.000002 -0.000010 -0.000000 -0.001593 0.000011 7 C -0.000115 -0.000544 -0.000000 0.000154 0.000002 8 C 0.000046 0.000064 0.000000 -0.000707 0.000001 9 C -0.000180 -0.000021 -0.000000 -0.000800 0.000003 10 C -0.000016 -0.000368 0.000009 -0.002007 -0.000031 11 C 0.000727 -0.000164 -0.000036 -0.000059 -0.000002 12 C 0.001040 0.001095 0.000000 -0.000056 0.000001 13 H -0.000006 -0.000014 -0.000000 0.000001 0.000000 14 H 0.000001 0.000001 0.000000 -0.000010 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001077 0.000000 16 H 0.000041 -0.000003 0.000001 0.001170 0.000000 17 H 0.000521 -0.000768 0.000009 -0.000031 0.000000 18 H 0.000320 0.000549 -0.000000 -0.000000 -0.000000 19 Al 10.898402 0.436859 0.469221 0.000048 0.002939 20 Cl 0.436859 16.879953 -0.015738 -0.000020 -0.004454 21 Cl 0.469221 -0.015738 16.837105 -0.000003 -0.000929 22 Cl 0.000048 -0.000020 -0.000003 16.668409 -0.011001 23 Cl 0.002939 -0.004454 -0.000929 -0.011001 16.667486 Mulliken charges: 1 1 Al 0.575200 2 Cl -0.257038 3 Cl -0.077822 4 Cl 0.135155 5 C -0.031250 6 N -0.049988 7 C -0.104233 8 C -0.185850 9 C -0.113626 10 C -0.183458 11 C -0.111803 12 C -0.165296 13 H 0.141543 14 H 0.143069 15 H 0.140745 16 H 0.150591 17 H 0.150631 18 H 0.137972 19 Al 0.525367 20 Cl -0.275717 21 Cl -0.260785 22 Cl -0.142344 23 Cl -0.141062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575200 2 Cl -0.257038 3 Cl -0.077822 4 Cl 0.135155 5 C -0.031250 6 N -0.049988 7 C 0.037309 8 C -0.042781 9 C 0.027119 10 C -0.032866 11 C 0.038828 12 C -0.027324 19 Al 0.525367 20 Cl -0.275717 21 Cl -0.260785 22 Cl -0.142344 23 Cl -0.141062 Electronic spatial extent (au): = 8241.0787 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7301 Y= -1.6461 Z= -1.6825 Tot= 2.9213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.3737 YY= -165.6523 ZZ= -153.3912 XY= -10.4183 XZ= -3.5192 YZ= 8.4655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2346 YY= 3.4867 ZZ= 15.7479 XY= -10.4183 XZ= -3.5192 YZ= 8.4655 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6133 YYY= -39.6824 ZZZ= -4.5102 XYY= 24.4768 XXY= 26.5152 XXZ= -5.7108 XZZ= 0.2993 YZZ= -10.9706 YYZ= 9.4785 XYZ= -11.7744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6580.7644 YYYY= -3622.3214 ZZZZ= -1413.7875 XXXY= -180.6105 XXXZ= 79.2329 YYYX= -3.2659 YYYZ= 93.7006 ZZZX= -26.0527 ZZZY= 19.3101 XXYY= -1752.1164 XXZZ= -1231.8913 YYZZ= -815.3977 XXYZ= 110.4924 YYXZ= -32.7192 ZZXY= -6.6165 N-N= 2.495641903444D+03 E-N=-1.456382458293D+04 KE= 4.024791094238D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26302 LenP2D= 57931. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001235891 0.001165504 0.000415198 2 17 0.000079531 0.000568365 0.000177859 3 17 0.000421708 -0.000311966 -0.000033672 4 17 0.001895211 0.000707307 -0.000716627 5 6 0.000264367 -0.000182348 0.000480524 6 7 -0.002277649 -0.000734983 -0.000034040 7 6 -0.000262964 0.000052084 -0.000188163 8 6 -0.000117847 0.000012732 -0.000067713 9 6 -0.000294618 -0.000122156 0.000164852 10 6 0.000119205 -0.000046208 0.000236269 11 6 0.000113366 0.000225020 0.000044778 12 6 0.000391158 0.000090135 0.000004777 13 1 -0.000136297 0.000161743 -0.000289082 14 1 -0.000554524 -0.000055689 -0.000136726 15 1 -0.000306806 -0.000188205 0.000251614 16 1 0.000079064 -0.000111341 0.000340966 17 1 0.000441981 0.000067041 0.000135387 18 1 0.000269307 0.000188583 -0.000164168 19 13 -0.000215675 0.000071194 0.000626595 20 17 -0.000426582 -0.000159679 -0.000802285 21 17 0.000591767 -0.000461620 0.000177811 22 17 0.000483524 -0.000108981 -0.000153232 23 17 0.000678662 -0.000826532 -0.000470924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277649 RMS 0.000532717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 DE= -9.22D-05 DEPred=-2.07D-04 R= 4.46D-01 Trust test= 4.46D-01 RLast= 3.35D-01 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00011 -0.00000 0.00001 0.00005 0.00021 Eigenvalues --- 0.00066 0.00129 0.00179 0.00202 0.00233 Eigenvalues --- 0.00349 0.00673 0.00707 0.01201 0.01584 Eigenvalues --- 0.01587 0.02373 0.02764 0.03249 0.03371 Eigenvalues --- 0.04588 0.05350 0.06475 0.06774 0.06775 Eigenvalues --- 0.06894 0.07043 0.07076 0.07105 0.07618 Eigenvalues --- 0.09504 0.09512 0.09529 0.10466 0.12684 Eigenvalues --- 0.12748 0.16207 0.18242 0.20370 0.22989 Eigenvalues --- 0.26774 0.29747 0.29762 0.30964 0.33733 Eigenvalues --- 0.42355 0.43223 0.43541 0.58682 0.58933 Eigenvalues --- 0.64388 0.66102 0.67267 0.67322 0.76280 Eigenvalues --- 0.99251 1.07742 1.21585 1.21668 1.46730 Eigenvalues --- 1.57560 1.57607 2.89893 RFO step: Lambda=-2.12727907D-04 EMin=-1.08443620D-04 Quartic linear search produced a step of -0.15228. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.359 B after Tr= 0.012020 0.000159 -0.010386 Rot= 0.999999 0.000758 -0.000426 -0.000643 Ang= 0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.18452 -0.00124 0.00647 -0.01603 -0.00555 -2.19008 Y1 5.33391 0.00117 -0.00161 0.02588 0.01960 5.35352 Z1 -1.25964 0.00042 -0.00068 -0.05053 -0.06785 -1.32748 X2 -7.70036 0.00008 0.00312 0.02248 0.04075 -7.65961 Y2 -3.16646 0.00057 -0.00066 -0.00444 -0.01653 -3.18298 Z2 -1.09232 0.00018 0.00914 -0.05018 -0.04007 -1.13239 X3 -4.27887 0.00042 0.00503 0.00418 0.01613 -4.26274 Y3 2.15004 -0.00031 -0.00267 0.00335 -0.00880 2.14124 Z3 -2.70525 -0.00003 0.00216 -0.03261 -0.04045 -2.74569 X4 0.81996 0.00190 -0.00749 0.05049 0.05427 0.87422 Y4 2.58884 0.00071 -0.00876 0.01882 0.01595 2.60478 Z4 3.06428 -0.00072 -0.01613 -0.00120 -0.03239 3.03190 X5 3.67560 0.00026 -0.00761 0.04063 0.04252 3.71812 Y5 3.68032 -0.00018 -0.00094 0.03712 0.04517 3.72549 Z5 2.66427 0.00048 0.01251 -0.00098 -0.00766 2.65661 X6 5.69251 -0.00228 -0.00744 0.03398 0.03485 5.72736 Y6 4.44856 -0.00073 0.00241 0.04954 0.06317 4.51174 Z6 2.42038 -0.00003 0.03334 -0.00362 0.00763 2.42801 X7 3.26039 -0.00026 0.00081 -0.03629 -0.01693 3.24346 Y7 -3.81418 0.00005 0.00283 -0.05908 -0.04916 -3.86334 Z7 1.81651 -0.00019 -0.00195 0.00907 -0.00015 1.81635 X8 4.91955 -0.00012 -0.00096 -0.04110 -0.02661 4.89295 Y8 -2.35878 0.00001 0.00265 -0.02793 -0.01819 -2.37698 Z8 0.39597 -0.00007 -0.00411 0.03617 0.02112 0.41710 X9 4.12268 -0.00029 -0.00271 -0.04919 -0.03979 4.08289 Y9 -1.28931 -0.00012 -0.00057 0.02635 0.02843 -1.26087 Z9 -1.86596 0.00016 -0.00493 0.06320 0.04632 -1.81964 X10 1.66986 0.00012 -0.00271 -0.05247 -0.04330 1.62656 Y10 -1.68658 -0.00005 -0.00354 0.04962 0.04430 -1.64228 Z10 -2.71129 0.00024 -0.00348 0.06227 0.04951 -2.66178 X11 0.01288 0.00011 -0.00106 -0.04714 -0.03322 -0.02034 Y11 -3.14895 0.00023 -0.00314 0.01750 0.01258 -3.13637 Z11 -1.29336 0.00004 -0.00119 0.03438 0.02758 -1.26578 X12 0.80493 0.00039 0.00076 -0.03910 -0.02002 0.78491 Y12 -4.20728 0.00009 -0.00006 -0.03681 -0.03423 -4.24151 Z12 0.97283 0.00000 -0.00047 0.00794 0.00285 0.97568 X13 3.88020 -0.00014 0.00222 -0.03015 -0.00677 3.87342 Y13 -4.63994 0.00016 0.00530 -0.10132 -0.08548 -4.72543 Z13 3.58260 -0.00029 -0.00134 -0.01147 -0.01931 3.56329 X14 6.83217 -0.00055 -0.00099 -0.03874 -0.02410 6.80807 Y14 -2.04968 -0.00006 0.00511 -0.04591 -0.03026 -2.07994 Z14 1.05447 -0.00014 -0.00516 0.03695 0.01877 1.07324 X15 5.41325 -0.00031 -0.00416 -0.05269 -0.04717 5.36607 Y15 -0.14750 -0.00019 -0.00059 0.05054 0.05261 -0.09488 Z15 -2.96891 0.00025 -0.00663 0.08519 0.06375 -2.90516 X16 1.05219 0.00008 -0.00409 -0.05881 -0.05363 0.99856 Y16 -0.86007 -0.00011 -0.00598 0.09229 0.08107 -0.77900 Z16 -4.47832 0.00034 -0.00410 0.08326 0.06911 -4.40921 X17 -1.89713 0.00044 -0.00117 -0.04904 -0.03540 -1.93252 Y17 -3.46884 0.00007 -0.00511 0.03357 0.02320 -3.44563 Z17 -1.95494 0.00014 0.00004 0.03300 0.02954 -1.92540 X18 -0.49145 0.00027 0.00216 -0.03506 -0.01217 -0.50362 Y18 -5.33808 0.00019 0.00007 -0.06190 -0.05919 -5.39727 Z18 2.08014 -0.00016 0.00123 -0.01342 -0.01395 2.06619 X19 -7.23951 -0.00022 0.00404 0.03745 0.05318 -7.18632 Y19 0.50891 0.00007 0.00167 -0.02090 -0.02780 0.48111 Z19 0.35786 0.00063 0.00340 -0.01199 -0.01357 0.34429 X20 -5.17264 -0.00043 0.00458 0.07095 0.08980 -5.08284 Y20 0.79113 -0.00016 0.00762 -0.06334 -0.05644 0.73469 Z20 3.77222 -0.00080 0.00259 -0.02833 -0.03290 3.73932 X21 -10.33514 0.00059 0.00470 0.03278 0.04575 -10.28940 Y21 2.98141 -0.00046 0.00225 -0.01620 -0.02695 2.95446 Z21 0.01059 0.00018 -0.00180 0.05312 0.04522 0.05581 X22 1.14115 0.00048 0.00164 -0.02069 -0.01759 1.12356 Y22 6.03286 -0.00011 0.00277 0.03968 0.03918 6.07204 Z22 -3.14135 -0.00015 -0.00913 -0.05256 -0.08223 -3.22358 X23 -3.99768 0.00068 0.00484 -0.00309 0.00500 -3.99268 Y23 7.65968 -0.00083 0.00093 -0.01010 -0.01224 7.64744 Z23 1.27922 -0.00047 -0.00332 -0.00899 -0.03088 1.24834 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.089797 0.001800 NO RMS Displacement 0.040406 0.001200 NO Predicted change in Energy=-8.265767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.158939 2.832960 -0.702473 2 17 0 -4.053291 -1.684362 -0.599233 3 17 0 -2.255745 1.133093 -1.452959 4 17 0 0.462618 1.378393 1.604410 5 6 0 1.967544 1.971443 1.405818 6 7 0 3.030789 2.387508 1.284846 7 6 0 1.716367 -2.044394 0.961172 8 6 0 2.589237 -1.257841 0.220718 9 6 0 2.160573 -0.667225 -0.962913 10 6 0 0.860738 -0.869059 -1.408554 11 6 0 -0.010763 -1.659696 -0.669821 12 6 0 0.415359 -2.244511 0.516307 13 1 0 2.049728 -2.500589 1.885611 14 1 0 3.602677 -1.100656 0.567936 15 1 0 2.839603 -0.050210 -1.537346 16 1 0 0.528414 -0.412227 -2.333254 17 1 0 -1.022647 -1.823349 -1.018880 18 1 0 -0.266507 -2.856113 1.093383 19 13 0 -3.802839 0.254592 0.182191 20 17 0 -2.689726 0.388779 1.978763 21 17 0 -5.444914 1.563434 0.029531 22 17 0 0.594562 3.213183 -1.705847 23 17 0 -2.112837 4.046850 0.660593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.366016 0.000000 3 Cl 2.157721 3.449358 0.000000 4 Cl 3.172841 5.884721 4.098435 0.000000 5 C 3.868074 7.323633 5.168327 1.629708 0.000000 6 N 4.658507 8.385349 6.084125 2.777757 1.148144 7 C 5.901159 5.987774 5.630464 3.701501 4.048178 8 C 5.624567 6.706521 5.656113 3.658803 3.495603 9 C 4.830971 6.307055 4.794283 3.695774 3.551157 10 C 4.275814 5.046524 3.704464 3.779880 4.148995 11 C 4.637168 4.043220 3.667821 3.824421 4.626786 12 C 5.453856 4.639723 4.735083 3.783072 4.579823 13 H 6.740954 6.639844 6.548801 4.200534 4.498447 14 H 6.305574 7.766392 6.587470 4.132787 3.579595 15 H 4.999802 7.145804 5.231625 4.190655 3.675566 16 H 4.004728 5.061342 3.303706 4.326182 4.661936 17 H 4.669037 3.062715 3.232570 4.397592 5.405632 18 H 6.032171 4.310184 5.133682 4.327102 5.328593 19 Al 3.797475 2.105443 2.416398 4.634627 6.143465 20 Cl 3.937811 3.578168 3.538228 3.325169 4.952096 21 Cl 4.529581 3.588891 3.543130 6.116651 7.550177 22 Cl 2.055747 6.842009 3.537651 3.787039 3.620699 23 Cl 2.059466 6.180560 3.602431 3.826803 4.638123 6 7 8 9 10 6 N 0.000000 7 C 4.634029 0.000000 8 C 3.823076 1.388827 0.000000 9 C 3.891155 2.407491 1.390525 0.000000 10 C 4.750659 2.780128 2.406945 1.388850 0.000000 11 C 5.426935 2.406473 2.777508 2.405328 1.389369 12 C 5.374638 1.389451 2.405543 2.778793 2.407347 13 H 5.021642 1.083435 2.146477 3.389336 3.863562 14 H 3.606703 2.145563 1.082741 2.147330 3.387975 15 H 3.734138 3.388366 2.147520 1.082481 2.145462 16 H 5.214504 3.863735 3.388927 2.146347 1.083608 17 H 6.282422 3.386985 3.860325 3.387129 2.147011 18 H 6.197127 2.146662 3.386929 3.861385 3.388031 19 Al 7.243180 6.029410 6.568682 6.141929 5.053911 20 Cl 6.099240 5.135121 5.802545 5.770095 5.065754 21 Cl 8.607698 8.072690 8.517261 7.987754 6.909874 22 Cl 3.944767 6.001129 5.261220 4.249930 4.101699 23 Cl 5.440588 7.201139 7.102305 6.566605 6.106528 11 12 13 14 15 11 C 0.000000 12 C 1.389421 0.000000 13 H 3.388652 2.147494 0.000000 14 H 3.860249 3.386748 2.471382 0.000000 15 H 3.386390 3.861270 4.283094 2.473445 0.000000 16 H 2.147999 3.389697 4.947169 4.282749 2.471058 17 H 1.082836 2.145236 4.281847 4.943065 4.281333 18 H 2.146091 1.082596 2.473655 4.281157 4.943860 19 Al 4.332466 4.914300 6.689186 7.538380 6.868170 20 Cl 4.288133 4.326031 5.551535 6.618397 6.567283 21 Cl 6.356701 7.005726 8.725307 9.447019 8.584415 22 Cl 5.018437 5.895465 6.903859 5.729577 3.964635 23 Cl 6.225221 6.781874 7.854716 7.692367 6.792900 16 17 18 19 20 16 H 0.000000 17 H 2.474800 0.000000 18 H 4.283260 2.469818 0.000000 19 Al 5.052907 3.672857 4.797125 0.000000 20 Cl 5.439810 4.081486 4.145505 2.117711 0.000000 21 Cl 6.720613 5.667972 6.890579 2.105417 3.573568 22 Cl 3.679893 5.334224 6.738952 5.626285 5.686841 23 Cl 5.985207 6.202289 7.158711 4.179259 3.930886 21 22 23 21 Cl 0.000000 22 Cl 6.496805 0.000000 23 Cl 4.203372 3.691212 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.079547 -1.958270 -0.706746 2 17 0 2.730964 2.706183 -0.623108 3 17 0 1.110155 -0.220305 -1.463771 4 17 0 -1.688173 -0.539709 1.513563 5 6 0 -3.153201 -1.215375 1.283089 6 7 0 -4.189027 -1.689381 1.139507 7 6 0 -3.096530 2.797152 0.750021 8 6 0 -3.903320 1.949407 0.002185 9 6 0 -3.406987 1.355801 -1.153170 10 6 0 -2.105788 1.615682 -1.563347 11 6 0 -1.300520 2.467394 -0.817372 12 6 0 -1.794095 3.055398 0.340697 13 1 0 -3.482481 3.255766 1.652543 14 1 0 -4.917826 1.746959 0.321748 15 1 0 -4.034396 0.691226 -1.733224 16 1 0 -1.720830 1.156372 -2.466147 17 1 0 -0.287844 2.676177 -1.138977 18 1 0 -1.163660 3.714777 0.923609 19 13 0 2.556548 0.774722 0.196604 20 17 0 1.395030 0.622439 1.960800 21 17 0 4.268327 -0.449047 0.126007 22 17 0 -1.618905 -2.452545 -1.754147 23 17 0 1.051051 -3.089500 0.713782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2553215 0.1716361 0.1326571 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2496.4044114780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2496.3827444505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26311 LenP2D= 57954. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.48D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.004722 0.002997 0.003138 Ang= 0.73 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20170947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 2593 2282. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2557 1358. Error on total polarization charges = 0.01919 SCF Done: E(RwB97XD) = -4031.88249946 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79767-101.75286-101.71353-101.71316-101.69042 Alpha occ. eigenvalues -- -101.68537-101.68399 -56.28848 -56.25116 -14.47284 Alpha occ. eigenvalues -- -10.39926 -10.29327 -10.29293 -10.29286 -10.29238 Alpha occ. eigenvalues -- -10.29222 -10.29197 -9.68101 -9.64049 -9.60070 Alpha occ. eigenvalues -- -9.60027 -9.57789 -9.57285 -9.57144 -7.42856 Alpha occ. eigenvalues -- -7.41871 -7.41790 -7.38320 -7.38070 -7.37910 Alpha occ. eigenvalues -- -7.34391 -7.34350 -7.34014 -7.33965 -7.33964 Alpha occ. eigenvalues -- -7.33926 -7.32073 -7.31750 -7.31704 -7.31577 Alpha occ. eigenvalues -- -7.31439 -7.31228 -7.31208 -7.31086 -7.31068 Alpha occ. eigenvalues -- -4.35616 -4.31815 -2.89858 -2.89443 -2.89293 Alpha occ. eigenvalues -- -2.85960 -2.85650 -2.85628 -1.07978 -1.02059 Alpha occ. eigenvalues -- -0.98529 -0.96483 -0.94564 -0.93684 -0.92570 Alpha occ. eigenvalues -- -0.91143 -0.90810 -0.85233 -0.85196 -0.70220 Alpha occ. eigenvalues -- -0.70203 -0.68124 -0.62140 -0.59071 -0.55986 Alpha occ. eigenvalues -- -0.55196 -0.54623 -0.54519 -0.54043 -0.51571 Alpha occ. eigenvalues -- -0.51345 -0.51145 -0.50781 -0.49879 -0.49416 Alpha occ. eigenvalues -- -0.48405 -0.47130 -0.46834 -0.46508 -0.45235 Alpha occ. eigenvalues -- -0.44992 -0.44293 -0.43595 -0.43292 -0.43178 Alpha occ. eigenvalues -- -0.42938 -0.42903 -0.42713 -0.42462 -0.42255 Alpha occ. eigenvalues -- -0.41477 -0.41119 -0.40096 -0.33976 -0.33918 Alpha virt. eigenvalues -- -0.00089 0.02058 0.04262 0.04779 0.05436 Alpha virt. eigenvalues -- 0.06434 0.06981 0.07215 0.08706 0.10075 Alpha virt. eigenvalues -- 0.10409 0.12227 0.12459 0.14042 0.14793 Alpha virt. eigenvalues -- 0.15372 0.15692 0.17125 0.17526 0.17756 Alpha virt. eigenvalues -- 0.18707 0.19153 0.19477 0.20064 0.20217 Alpha virt. eigenvalues -- 0.20994 0.21605 0.22547 0.22666 0.23685 Alpha virt. eigenvalues -- 0.24038 0.24760 0.25867 0.26049 0.27424 Alpha virt. eigenvalues -- 0.27679 0.27900 0.28717 0.28788 0.29458 Alpha virt. eigenvalues -- 0.29537 0.29918 0.30328 0.30809 0.30876 Alpha virt. eigenvalues -- 0.31204 0.31675 0.32588 0.33712 0.33801 Alpha virt. eigenvalues -- 0.34239 0.34579 0.34742 0.36500 0.37959 Alpha virt. eigenvalues -- 0.38654 0.39210 0.39350 0.40096 0.40288 Alpha virt. eigenvalues -- 0.40595 0.41016 0.41752 0.41872 0.42064 Alpha virt. eigenvalues -- 0.42603 0.42649 0.43087 0.44020 0.44617 Alpha virt. eigenvalues -- 0.44836 0.45634 0.45976 0.46480 0.46682 Alpha virt. eigenvalues -- 0.48460 0.48511 0.48835 0.48928 0.49649 Alpha virt. eigenvalues -- 0.49794 0.50148 0.50343 0.50835 0.50910 Alpha virt. eigenvalues -- 0.51881 0.52131 0.52542 0.53187 0.53509 Alpha virt. eigenvalues -- 0.53646 0.54215 0.54257 0.55095 0.56360 Alpha virt. eigenvalues -- 0.56546 0.57033 0.57379 0.57693 0.58015 Alpha virt. eigenvalues -- 0.58476 0.58903 0.59318 0.59636 0.60813 Alpha virt. eigenvalues -- 0.61056 0.62223 0.62405 0.63054 0.63791 Alpha virt. eigenvalues -- 0.64729 0.65779 0.66132 0.66347 0.67066 Alpha virt. eigenvalues -- 0.67894 0.68420 0.69037 0.69669 0.70451 Alpha virt. eigenvalues -- 0.71680 0.71892 0.72678 0.73107 0.73416 Alpha virt. eigenvalues -- 0.74284 0.75206 0.75477 0.76068 0.76857 Alpha virt. eigenvalues -- 0.77914 0.78176 0.78436 0.79667 0.81072 Alpha virt. eigenvalues -- 0.81692 0.82273 0.83134 0.83209 0.83891 Alpha virt. eigenvalues -- 0.84600 0.84872 0.85280 0.86502 0.87255 Alpha virt. eigenvalues -- 0.87825 0.88039 0.88283 0.89540 0.89937 Alpha virt. eigenvalues -- 0.90591 0.91290 0.92345 0.93407 0.94011 Alpha virt. eigenvalues -- 0.94900 0.95890 0.97976 0.99273 1.01123 Alpha virt. eigenvalues -- 1.02357 1.03755 1.04413 1.05219 1.06108 Alpha virt. eigenvalues -- 1.06769 1.07789 1.08720 1.09271 1.09789 Alpha virt. eigenvalues -- 1.10172 1.10895 1.11953 1.12597 1.13358 Alpha virt. eigenvalues -- 1.13657 1.14443 1.15762 1.16669 1.16844 Alpha virt. eigenvalues -- 1.17219 1.17743 1.17899 1.18206 1.18310 Alpha virt. eigenvalues -- 1.18773 1.19040 1.19648 1.20167 1.21108 Alpha virt. eigenvalues -- 1.21677 1.23756 1.25108 1.25688 1.26621 Alpha virt. eigenvalues -- 1.27461 1.28013 1.28617 1.29072 1.30892 Alpha virt. eigenvalues -- 1.31801 1.33062 1.33902 1.34879 1.35590 Alpha virt. eigenvalues -- 1.37794 1.38130 1.40126 1.41971 1.43245 Alpha virt. eigenvalues -- 1.43907 1.44791 1.45713 1.48092 1.51054 Alpha virt. eigenvalues -- 1.52525 1.55825 1.56509 1.57765 1.58972 Alpha virt. eigenvalues -- 1.62346 1.64427 1.65518 1.66236 1.67160 Alpha virt. eigenvalues -- 1.68182 1.69022 1.70143 1.70844 1.72507 Alpha virt. eigenvalues -- 1.76030 1.77892 1.78904 1.81116 1.81779 Alpha virt. eigenvalues -- 1.83137 1.83225 1.83320 1.83899 1.84833 Alpha virt. eigenvalues -- 1.85226 1.85717 1.86123 1.86528 1.86834 Alpha virt. eigenvalues -- 1.87480 1.87917 1.88313 1.89047 1.89394 Alpha virt. eigenvalues -- 1.89790 1.90844 1.91201 1.92031 1.92244 Alpha virt. eigenvalues -- 1.93296 1.93971 1.94628 1.95416 1.95825 Alpha virt. eigenvalues -- 1.96373 1.96559 1.97328 1.97860 1.99004 Alpha virt. eigenvalues -- 1.99518 2.00005 2.01024 2.01775 2.02087 Alpha virt. eigenvalues -- 2.02388 2.03110 2.04035 2.04566 2.05687 Alpha virt. eigenvalues -- 2.06219 2.07280 2.07610 2.08065 2.08544 Alpha virt. eigenvalues -- 2.08967 2.09184 2.10209 2.11807 2.12231 Alpha virt. eigenvalues -- 2.12348 2.13334 2.13568 2.13961 2.14474 Alpha virt. eigenvalues -- 2.14903 2.14959 2.15121 2.15716 2.16298 Alpha virt. eigenvalues -- 2.16700 2.16921 2.17153 2.17318 2.17608 Alpha virt. eigenvalues -- 2.17848 2.18342 2.18666 2.18931 2.19270 Alpha virt. eigenvalues -- 2.20756 2.21099 2.21452 2.22141 2.25212 Alpha virt. eigenvalues -- 2.25952 2.27282 2.29160 2.29696 2.30167 Alpha virt. eigenvalues -- 2.30933 2.31299 2.32125 2.32625 2.32963 Alpha virt. eigenvalues -- 2.33349 2.33739 2.34533 2.35671 2.36055 Alpha virt. eigenvalues -- 2.36628 2.36879 2.37109 2.37630 2.38124 Alpha virt. eigenvalues -- 2.38696 2.39230 2.39445 2.40033 2.41111 Alpha virt. eigenvalues -- 2.41673 2.42597 2.43623 2.44762 2.44985 Alpha virt. eigenvalues -- 2.45724 2.46002 2.46433 2.47024 2.47740 Alpha virt. eigenvalues -- 2.49341 2.49835 2.50447 2.51528 2.52400 Alpha virt. eigenvalues -- 2.52600 2.54919 2.57495 2.58418 2.59378 Alpha virt. eigenvalues -- 2.59845 2.60760 2.61736 2.62676 2.66824 Alpha virt. eigenvalues -- 2.67306 2.69263 2.70586 2.70861 2.71448 Alpha virt. eigenvalues -- 2.73724 2.73845 2.77956 2.78322 2.78810 Alpha virt. eigenvalues -- 2.82046 2.82432 2.83433 2.84742 2.85150 Alpha virt. eigenvalues -- 2.86125 2.87736 2.90085 2.90468 2.90868 Alpha virt. eigenvalues -- 2.91656 2.92099 2.94391 2.94998 2.97225 Alpha virt. eigenvalues -- 2.97312 3.00635 3.01148 3.01718 3.05486 Alpha virt. eigenvalues -- 3.05564 3.06168 3.06934 3.09654 3.10476 Alpha virt. eigenvalues -- 3.13263 3.13802 3.14467 3.14581 3.14723 Alpha virt. eigenvalues -- 3.14836 3.15383 3.16434 3.21332 3.21491 Alpha virt. eigenvalues -- 3.22992 3.24208 3.25594 3.26789 3.27720 Alpha virt. eigenvalues -- 3.29541 3.30811 3.31828 3.32448 3.34220 Alpha virt. eigenvalues -- 3.36592 3.38207 3.38822 3.39660 3.39914 Alpha virt. eigenvalues -- 3.40058 3.40847 3.41612 3.42070 3.44089 Alpha virt. eigenvalues -- 3.49440 3.49587 3.49779 3.50236 3.53526 Alpha virt. eigenvalues -- 3.59169 3.59388 3.63169 3.64027 3.65532 Alpha virt. eigenvalues -- 3.67996 3.69596 3.70549 3.70570 3.76952 Alpha virt. eigenvalues -- 3.78244 3.81840 3.84644 3.84936 3.85408 Alpha virt. eigenvalues -- 3.85806 3.85996 3.86217 3.86355 3.89019 Alpha virt. eigenvalues -- 3.90780 3.91371 3.93136 3.94647 3.96345 Alpha virt. eigenvalues -- 3.96706 3.97021 3.98558 4.00047 4.00523 Alpha virt. eigenvalues -- 4.02796 4.02823 4.03461 4.07244 4.07580 Alpha virt. eigenvalues -- 4.15350 4.18659 4.19067 4.23645 4.24270 Alpha virt. eigenvalues -- 4.25074 4.29768 4.32006 4.32306 4.32969 Alpha virt. eigenvalues -- 4.35792 4.35917 4.40313 4.40421 4.40604 Alpha virt. eigenvalues -- 4.41238 4.41448 4.51961 4.54778 4.55106 Alpha virt. eigenvalues -- 4.57145 4.57351 4.63566 4.67256 4.67471 Alpha virt. eigenvalues -- 4.68864 4.73832 4.74324 4.75208 4.76207 Alpha virt. eigenvalues -- 4.81164 4.84519 4.85085 4.85658 4.86395 Alpha virt. eigenvalues -- 4.86621 4.90583 4.96076 5.07493 5.07867 Alpha virt. eigenvalues -- 5.10805 5.11311 5.14525 5.21998 5.22702 Alpha virt. eigenvalues -- 5.30055 5.30526 5.31362 5.44366 5.45092 Alpha virt. eigenvalues -- 5.52587 5.53120 5.55122 5.63231 5.63750 Alpha virt. eigenvalues -- 5.66250 5.66836 5.68076 5.86937 5.86972 Alpha virt. eigenvalues -- 5.91615 5.94696 6.25922 6.26053 6.31821 Alpha virt. eigenvalues -- 6.89180 7.88217 7.97338 8.09088 8.11865 Alpha virt. eigenvalues -- 8.12733 8.13301 8.14113 8.14259 8.14745 Alpha virt. eigenvalues -- 8.15566 8.15994 8.16717 8.17647 8.18269 Alpha virt. eigenvalues -- 8.19150 8.19819 8.20290 8.20805 8.21654 Alpha virt. eigenvalues -- 8.23201 8.23663 8.24738 8.25685 8.26157 Alpha virt. eigenvalues -- 8.27151 8.27738 8.29635 8.30015 8.30046 Alpha virt. eigenvalues -- 8.30913 8.31592 8.33535 8.33779 8.35610 Alpha virt. eigenvalues -- 8.37940 8.43477 8.47707 9.27365 9.48408 Alpha virt. eigenvalues -- 9.50180 9.52447 9.55148 9.55924 10.81071 Alpha virt. eigenvalues -- 10.82353 10.83621 10.85166 10.86468 10.86940 Alpha virt. eigenvalues -- 10.88240 10.88642 10.89109 10.90103 10.90978 Alpha virt. eigenvalues -- 10.92887 10.95242 11.00592 11.13285 11.16691 Alpha virt. eigenvalues -- 11.23000 11.25269 11.26476 11.26863 11.44933 Alpha virt. eigenvalues -- 22.58761 22.71583 23.27680 23.28566 23.38438 Alpha virt. eigenvalues -- 23.39166 24.24777 24.96225 25.02248 25.02743 Alpha virt. eigenvalues -- 25.08556 25.26512 25.49225 26.60480 32.26001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971631 -0.000515 0.360067 0.061930 -0.001061 -0.000741 2 Cl -0.000515 16.836526 -0.015427 -0.000002 -0.000000 -0.000000 3 Cl 0.360067 -0.015427 16.606295 -0.001441 0.000142 0.000000 4 Cl 0.061930 -0.000002 -0.001441 16.506563 0.369510 -0.047381 5 C -0.001061 -0.000000 0.000142 0.369510 4.805756 0.851066 6 N -0.000741 -0.000000 0.000000 -0.047381 0.851066 6.251046 7 C 0.000179 0.000099 -0.000098 0.002795 -0.002301 -0.000486 8 C -0.000511 -0.000002 0.000153 -0.003161 0.003325 -0.001815 9 C 0.000288 0.000004 -0.000879 0.002003 0.001286 -0.001481 10 C 0.002594 -0.000227 -0.002872 -0.005585 -0.000448 -0.000155 11 C 0.000162 -0.009448 -0.003130 0.001443 -0.000392 0.000032 12 C -0.000261 0.000977 0.001179 -0.006415 0.000295 0.000083 13 H 0.000007 -0.000001 -0.000000 0.000120 -0.000043 -0.000008 14 H 0.000001 -0.000000 0.000001 -0.000199 0.000417 0.000757 15 H 0.000119 0.000000 -0.000001 -0.000168 0.000578 0.000520 16 H 0.000014 -0.000014 -0.000179 -0.000019 -0.000089 -0.000005 17 H -0.000284 0.010073 -0.001143 -0.000032 -0.000011 -0.000000 18 H -0.000006 0.000914 0.000022 -0.000294 0.000007 0.000001 19 Al 0.006120 0.464645 0.193908 -0.000697 0.000107 -0.000002 20 Cl 0.011506 -0.015607 -0.017052 -0.000328 0.000473 -0.000011 21 Cl 0.001864 -0.015296 -0.015236 0.000004 0.000000 -0.000000 22 Cl 0.503444 -0.000001 -0.012747 -0.005959 0.003430 -0.001268 23 Cl 0.504289 -0.000007 -0.012863 -0.005103 0.000628 0.000012 7 8 9 10 11 12 1 Al 0.000179 -0.000511 0.000288 0.002594 0.000162 -0.000261 2 Cl 0.000099 -0.000002 0.000004 -0.000227 -0.009448 0.000977 3 Cl -0.000098 0.000153 -0.000879 -0.002872 -0.003130 0.001179 4 Cl 0.002795 -0.003161 0.002003 -0.005585 0.001443 -0.006415 5 C -0.002301 0.003325 0.001286 -0.000448 -0.000392 0.000295 6 N -0.000486 -0.001815 -0.001481 -0.000155 0.000032 0.000083 7 C 4.949236 0.431409 -0.046377 -0.035556 -0.035282 0.457669 8 C 0.431409 5.060431 0.407922 -0.019207 -0.053504 -0.025293 9 C -0.046377 0.407922 5.023274 0.406075 -0.027546 -0.031077 10 C -0.035556 -0.019207 0.406075 5.094962 0.396675 -0.027422 11 C -0.035282 -0.053504 -0.027546 0.396675 5.046459 0.440817 12 C 0.457669 -0.025293 -0.031077 -0.027422 0.440817 4.965256 13 H 0.447545 -0.040769 0.008038 -0.003176 0.009054 -0.040932 14 H -0.039779 0.453604 -0.045342 0.008972 -0.003415 0.008605 15 H 0.008588 -0.043332 0.455134 -0.044906 0.009539 -0.003370 16 H -0.001762 0.005904 -0.029184 0.440218 -0.038687 0.005216 17 H 0.002881 -0.000931 0.003168 -0.031847 0.420098 -0.024521 18 H -0.035233 0.007776 -0.002839 0.008526 -0.041792 0.444022 19 Al -0.000131 0.000048 -0.000196 -0.000016 0.000999 0.001073 20 Cl -0.000520 0.000047 0.000005 -0.000585 0.000042 0.000982 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000042 0.000001 22 Cl 0.000133 -0.000631 -0.001055 -0.001800 -0.000057 -0.000044 23 Cl 0.000002 0.000001 0.000003 -0.000031 -0.000005 0.000002 13 14 15 16 17 18 1 Al 0.000007 0.000001 0.000119 0.000014 -0.000284 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000014 0.010073 0.000914 3 Cl -0.000000 0.000001 -0.000001 -0.000179 -0.001143 0.000022 4 Cl 0.000120 -0.000199 -0.000168 -0.000019 -0.000032 -0.000294 5 C -0.000043 0.000417 0.000578 -0.000089 -0.000011 0.000007 6 N -0.000008 0.000757 0.000520 -0.000005 -0.000000 0.000001 7 C 0.447545 -0.039779 0.008588 -0.001762 0.002881 -0.035233 8 C -0.040769 0.453604 -0.043332 0.005904 -0.000931 0.007776 9 C 0.008038 -0.045342 0.455134 -0.029184 0.003168 -0.002839 10 C -0.003176 0.008972 -0.044906 0.440218 -0.031847 0.008526 11 C 0.009054 -0.003415 0.009539 -0.038687 0.420098 -0.041792 12 C -0.040932 0.008605 -0.003370 0.005216 -0.024521 0.444022 13 H 0.487471 -0.004480 -0.000097 0.000030 -0.000125 -0.004423 14 H -0.004480 0.482160 -0.004410 -0.000106 0.000038 -0.000110 15 H -0.000097 -0.004410 0.483828 -0.003788 -0.000136 0.000024 16 H 0.000030 -0.000106 -0.003788 0.471651 -0.002541 -0.000094 17 H -0.000125 0.000038 -0.000136 -0.002541 0.477476 -0.004101 18 H -0.004423 -0.000110 0.000024 -0.000094 -0.004101 0.488595 19 Al -0.000006 0.000001 -0.000003 0.000044 0.000523 0.000327 20 Cl -0.000015 0.000001 0.000001 -0.000007 -0.000875 0.000554 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000010 0.000000 22 Cl 0.000000 -0.000008 0.001137 0.001182 -0.000032 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000001 0.000001 0.000000 19 20 21 22 23 1 Al 0.006120 0.011506 0.001864 0.503444 0.504289 2 Cl 0.464645 -0.015607 -0.015296 -0.000001 -0.000007 3 Cl 0.193908 -0.017052 -0.015236 -0.012747 -0.012863 4 Cl -0.000697 -0.000328 0.000004 -0.005959 -0.005103 5 C 0.000107 0.000473 0.000000 0.003430 0.000628 6 N -0.000002 -0.000011 -0.000000 -0.001268 0.000012 7 C -0.000131 -0.000520 -0.000000 0.000133 0.000002 8 C 0.000048 0.000047 0.000000 -0.000631 0.000001 9 C -0.000196 0.000005 -0.000000 -0.001055 0.000003 10 C -0.000016 -0.000585 0.000011 -0.001800 -0.000031 11 C 0.000999 0.000042 -0.000042 -0.000057 -0.000005 12 C 0.001073 0.000982 0.000001 -0.000044 0.000002 13 H -0.000006 -0.000015 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000008 -0.000000 15 H -0.000003 0.000001 -0.000000 0.001137 0.000001 16 H 0.000044 -0.000007 0.000001 0.001182 -0.000001 17 H 0.000523 -0.000875 0.000010 -0.000032 0.000001 18 H 0.000327 0.000554 0.000000 -0.000000 0.000000 19 Al 10.898752 0.437233 0.469404 0.000060 0.003043 20 Cl 0.437233 16.879431 -0.015719 -0.000019 -0.004250 21 Cl 0.469404 -0.015719 16.836586 -0.000003 -0.001007 22 Cl 0.000060 -0.000019 -0.000003 16.666621 -0.010947 23 Cl 0.003043 -0.004250 -0.001007 -0.010947 16.666768 Mulliken charges: 1 1 Al 0.579163 2 Cl -0.256691 3 Cl -0.078700 4 Cl 0.132415 5 C -0.032676 6 N -0.050165 7 C -0.103013 8 C -0.181466 9 C -0.121225 10 C -0.184201 11 C -0.112019 12 C -0.166841 13 H 0.141807 14 H 0.143291 15 H 0.140742 16 H 0.152212 17 H 0.152312 18 H 0.138124 19 Al 0.524766 20 Cl -0.275286 21 Cl -0.260576 22 Cl -0.141437 23 Cl -0.140535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.579163 2 Cl -0.256691 3 Cl -0.078700 4 Cl 0.132415 5 C -0.032676 6 N -0.050165 7 C 0.038794 8 C -0.038176 9 C 0.019517 10 C -0.031989 11 C 0.040293 12 C -0.028717 19 Al 0.524766 20 Cl -0.275286 21 Cl -0.260576 22 Cl -0.141437 23 Cl -0.140535 Electronic spatial extent (au): = 8224.7334 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6267 Y= -1.7039 Z= -1.8019 Tot= 2.9659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4666 YY= -165.0045 ZZ= -153.7896 XY= -10.7373 XZ= -3.4699 YZ= 8.9083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3796 YY= 4.0824 ZZ= 15.2973 XY= -10.7373 XZ= -3.4699 YZ= 8.9083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1984 YYY= -39.1203 ZZZ= -4.4121 XYY= 23.7025 XXY= 28.2382 XXZ= -7.0363 XZZ= 1.3816 YZZ= -11.7667 YYZ= 9.7415 XYZ= -12.1182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6539.2673 YYYY= -3638.9608 ZZZZ= -1419.7944 XXXY= -189.7872 XXXZ= 81.4271 YYYX= -8.2237 YYYZ= 99.1920 ZZZX= -25.6582 ZZZY= 20.4760 XXYY= -1741.4924 XXZZ= -1227.2505 YYZZ= -821.5806 XXYZ= 113.5119 YYXZ= -33.9301 ZZXY= -6.1682 N-N= 2.496382744450D+03 E-N=-1.456531693099D+04 KE= 4.024790747662D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26311 LenP2D= 57954. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001270685 0.001075923 0.000478617 2 17 -0.000016844 0.000676513 0.000248447 3 17 0.000366249 0.000102459 0.000032761 4 17 0.000918224 0.000482887 -0.000260638 5 6 -0.001852855 -0.000994576 0.000536717 6 7 0.000680068 0.000404627 -0.000448454 7 6 -0.000203283 -0.000009637 -0.000039096 8 6 -0.000281349 0.000430459 -0.000674087 9 6 0.000089683 -0.000472860 0.000674644 10 6 0.000195200 -0.000100841 0.000132219 11 6 0.000385413 -0.000202351 0.000664808 12 6 0.000048920 0.000383057 -0.000592565 13 1 -0.000324116 0.000424677 -0.000812199 14 1 -0.000439567 0.000044039 -0.000239082 15 1 -0.000138348 -0.000141257 0.000241419 16 1 0.000330449 -0.000425799 0.000759874 17 1 0.000366158 -0.000040421 0.000242488 18 1 0.000144548 0.000215205 -0.000262871 19 13 -0.000449137 0.000123591 0.000741438 20 17 -0.000529113 -0.000130121 -0.001018752 21 17 0.000879157 -0.000649155 0.000150054 22 17 0.000366835 -0.000245817 0.000133452 23 17 0.000734394 -0.000950603 -0.000689193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852855 RMS 0.000550852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 14 DE= -1.67D-05 DEPred=-8.27D-05 R= 2.02D-01 Trust test= 2.02D-01 RLast= 3.36D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00001 0.00000 0.00003 0.00020 0.00054 Eigenvalues --- 0.00070 0.00125 0.00179 0.00200 0.00235 Eigenvalues --- 0.00354 0.00674 0.00710 0.01201 0.01584 Eigenvalues --- 0.01587 0.02372 0.02764 0.03249 0.03370 Eigenvalues --- 0.04588 0.05350 0.06475 0.06774 0.06775 Eigenvalues --- 0.06894 0.07044 0.07077 0.07105 0.07618 Eigenvalues --- 0.09506 0.09512 0.09529 0.10466 0.12684 Eigenvalues --- 0.12748 0.16206 0.18242 0.20364 0.22990 Eigenvalues --- 0.26772 0.29747 0.29762 0.30965 0.33730 Eigenvalues --- 0.42378 0.43228 0.43541 0.58690 0.58934 Eigenvalues --- 0.64389 0.66102 0.67267 0.67321 0.76281 Eigenvalues --- 0.99250 1.07742 1.21588 1.21669 1.46730 Eigenvalues --- 1.57561 1.57607 2.89897 RFO step: Lambda=-1.42295873D-04 EMin=-9.00796597D-06 Quartic linear search produced a step of -0.39145. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.606 B after Tr= 0.003949 0.006698 -0.004152 Rot= 0.999999 -0.001395 -0.000457 -0.000183 Ang= -0.17 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.19008 -0.00127 0.00217 -0.04950 -0.04657 -2.23665 Y1 5.35352 0.00108 -0.00767 0.05453 0.05644 5.40995 Z1 -1.32748 0.00048 0.02656 -0.03467 0.00486 -1.32262 X2 -7.65961 -0.00002 -0.01595 -0.05091 -0.06285 -7.72246 Y2 -3.18298 0.00068 0.00647 0.02208 0.03576 -3.14722 Z2 -1.13239 0.00025 0.01569 -0.08386 -0.07406 -1.20645 X3 -4.26274 0.00037 -0.00632 0.02432 0.01867 -4.24407 Y3 2.14124 0.00010 0.00345 -0.00876 0.00746 2.14870 Z3 -2.74569 0.00003 0.01583 -0.01220 0.00934 -2.73636 X4 0.87422 0.00092 -0.02124 0.02156 0.00610 0.88032 Y4 2.60478 0.00048 -0.00624 0.03523 0.02747 2.63226 Z4 3.03190 -0.00026 0.01268 0.01034 0.02540 3.05730 X5 3.71812 -0.00185 -0.01665 0.02135 0.00972 3.72784 Y5 3.72549 -0.00099 -0.01768 0.01622 -0.00079 3.72469 Z5 2.65661 0.00054 0.00300 -0.01039 -0.00456 2.65205 X6 5.72736 0.00068 -0.01364 0.02033 0.01117 5.73853 Y6 4.51174 0.00040 -0.02473 0.01690 -0.00570 4.50603 Z6 2.42801 -0.00045 -0.00299 -0.03494 -0.03476 2.39325 X7 3.24346 -0.00020 0.00663 -0.03277 -0.01910 3.22437 Y7 -3.86334 -0.00001 0.01924 0.01341 0.03538 -3.82797 Z7 1.81635 -0.00004 0.00006 0.03632 0.01859 1.83495 X8 4.89295 -0.00028 0.01041 -0.02969 -0.01406 4.87889 Y8 -2.37698 0.00043 0.00712 0.00741 0.02179 -2.35519 Z8 0.41710 -0.00067 -0.00827 0.03570 0.01222 0.42932 X9 4.08289 0.00009 0.01558 -0.01195 0.00639 4.08928 Y9 -1.26087 -0.00047 -0.01113 -0.03107 -0.02891 -1.28978 Z9 -1.81964 0.00067 -0.01813 0.01585 -0.01380 -1.83344 X10 1.62656 0.00020 0.01695 0.00262 0.02169 1.64825 Y10 -1.64228 -0.00010 -0.01734 -0.06239 -0.06493 -1.70722 Z10 -2.66178 0.00013 -0.01938 -0.00244 -0.03227 -2.69405 X11 -0.02034 0.00039 0.01300 -0.00064 0.01631 -0.00403 Y11 -3.13637 -0.00020 -0.00492 -0.05541 -0.05006 -3.18643 Z11 -1.26578 0.00066 -0.01080 -0.00114 -0.02499 -1.29077 X12 0.78491 0.00005 0.00784 -0.01802 -0.00378 0.78114 Y12 -4.24151 0.00038 0.01340 -0.01819 -0.00056 -4.24207 Z12 0.97568 -0.00059 -0.00112 0.01785 0.00002 0.97570 X13 3.87342 -0.00032 0.00265 -0.04672 -0.03511 3.83831 Y13 -4.72543 0.00042 0.03346 0.04279 0.07427 -4.65116 Z13 3.56329 -0.00081 0.00756 0.05117 0.03809 3.60138 X14 6.80807 -0.00044 0.00943 -0.04146 -0.02632 6.78175 Y14 -2.07994 0.00004 0.01184 0.03214 0.05007 -2.02987 Z14 1.07324 -0.00024 -0.00735 0.05006 0.02668 1.09992 X15 5.36607 -0.00014 0.01847 -0.00963 0.01017 5.37625 Y15 -0.09488 -0.00014 -0.02060 -0.03617 -0.03995 -0.13483 Z15 -2.90516 0.00024 -0.02496 0.01476 -0.01967 -2.92484 X16 0.99856 0.00033 0.02099 0.01671 0.03791 1.03647 Y16 -0.77900 -0.00043 -0.03174 -0.09269 -0.10491 -0.88391 Z16 -4.40921 0.00076 -0.02705 -0.01805 -0.05270 -4.46192 X17 -1.93252 0.00037 0.01386 0.01076 0.02807 -1.90445 Y17 -3.44563 -0.00004 -0.00908 -0.08060 -0.07823 -3.52386 Z17 -1.92540 0.00024 -0.01156 -0.01574 -0.03957 -1.96498 X18 -0.50362 0.00014 0.00477 -0.02027 -0.00767 -0.51130 Y18 -5.39727 0.00022 0.02317 -0.01386 0.01001 -5.38726 Z18 2.06619 -0.00026 0.00546 0.01806 0.00481 2.07100 X19 -7.18632 -0.00045 -0.02082 0.03700 0.02028 -7.16605 Y19 0.48111 0.00012 0.01088 -0.01182 0.00215 0.48326 Z19 0.34429 0.00074 0.00531 -0.00376 0.00529 0.34958 X20 -5.08284 -0.00053 -0.03515 0.09630 0.06829 -5.01456 Y20 0.73469 -0.00013 0.02209 -0.12598 -0.10945 0.62524 Z20 3.73932 -0.00102 0.01288 -0.02267 -0.00761 3.73171 X21 -10.28940 0.00088 -0.01791 0.07364 0.05870 -10.23070 Y21 2.95446 -0.00065 0.01055 0.05951 0.07261 3.02707 Z21 0.05581 0.00015 -0.01770 0.09461 0.09055 0.14635 X22 1.12356 0.00037 0.00688 -0.01402 -0.00831 1.11525 Y22 6.07204 -0.00025 -0.01534 0.05935 0.05990 6.13194 Z22 -3.22358 0.00013 0.03219 0.03463 0.07873 -3.14486 X23 -3.99268 0.00073 -0.00196 -0.08999 -0.08969 -4.08237 Y23 7.64744 -0.00095 0.00479 0.02362 0.03018 7.67762 Z23 1.24834 -0.00069 0.01209 -0.04365 -0.01057 1.23777 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.109448 0.001800 NO RMS Displacement 0.042315 0.001200 NO Predicted change in Energy=-7.927883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.183584 2.862824 -0.699901 2 17 0 -4.086551 -1.665436 -0.638425 3 17 0 -2.245867 1.137042 -1.448017 4 17 0 0.465847 1.392932 1.617852 5 6 0 1.972686 1.971023 1.403404 6 7 0 3.036700 2.384490 1.266451 7 6 0 1.706261 -2.025672 0.971012 8 6 0 2.581799 -1.246312 0.227187 9 6 0 2.163952 -0.682522 -0.970213 10 6 0 0.872216 -0.903421 -1.425632 11 6 0 -0.002134 -1.686187 -0.683048 12 6 0 0.413360 -2.244807 0.516316 13 1 0 2.031148 -2.461286 1.905767 14 1 0 3.588749 -1.074160 0.582052 15 1 0 2.844987 -0.071351 -1.547756 16 1 0 0.548475 -0.467745 -2.361144 17 1 0 -1.007792 -1.864745 -1.039820 18 1 0 -0.270568 -2.850816 1.095925 19 13 0 -3.792108 0.255730 0.184990 20 17 0 -2.653591 0.330861 1.974737 21 17 0 -5.413851 1.601857 0.077448 22 17 0 0.590163 3.244882 -1.664187 23 17 0 -2.160296 4.062822 0.655002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.379232 0.000000 3 Cl 2.160196 3.449267 0.000000 4 Cl 3.202059 5.930323 4.101027 0.000000 5 C 3.896310 7.355763 5.159682 1.628110 0.000000 6 N 4.680399 8.412560 6.068771 2.777761 1.149712 7 C 5.919506 6.023017 5.610150 3.693763 4.028836 8 C 5.650008 6.737347 5.638532 3.657432 3.479331 9 C 4.883497 6.336007 4.794332 3.726815 3.565381 10 C 4.351735 5.078360 3.726451 3.834209 4.180538 11 C 4.699959 4.084714 3.686481 3.872224 4.650632 12 C 5.487924 4.681699 4.729376 3.801220 4.581664 13 H 6.743156 6.673270 6.518335 4.169899 4.461070 14 H 6.318101 7.794190 6.561504 4.112412 3.543926 15 H 5.055455 7.170371 5.233255 4.222026 3.693446 16 H 4.105173 5.087798 3.349252 4.393330 4.706143 17 H 4.743033 3.111205 3.272642 4.455030 5.437436 18 H 6.058405 4.356011 5.126058 4.338676 5.326994 19 Al 3.792673 2.110827 2.415427 4.634275 6.136743 20 Cl 3.965532 3.587088 3.539974 3.314552 4.941557 21 Cl 4.482128 3.598527 3.546719 6.081722 7.513679 22 Cl 2.054749 6.858212 3.540168 3.770537 3.597805 23 Cl 2.056629 6.180320 3.604191 3.866784 4.692256 6 7 8 9 10 6 N 0.000000 7 C 4.615938 0.000000 8 C 3.803910 1.388253 0.000000 9 C 3.894987 2.404555 1.387883 0.000000 10 C 4.768926 2.774704 2.402510 1.387365 0.000000 11 C 5.441091 2.402036 2.774657 2.404523 1.388756 12 C 5.373547 1.387934 2.404727 2.777602 2.404377 13 H 4.990131 1.081239 2.144064 3.384213 3.855941 14 H 3.568672 2.144860 1.081441 2.143118 3.382232 15 H 3.740009 3.385301 2.144813 1.082080 2.144546 16 H 5.242705 3.856276 3.382311 2.142564 1.081575 17 H 6.303397 3.381631 3.856544 3.385625 2.146492 18 H 6.194799 2.145767 3.386021 3.859703 3.384754 19 Al 7.234210 6.004556 6.548633 6.139174 5.068891 20 Cl 6.090852 5.056582 5.740271 5.736584 5.051463 21 Cl 8.569601 8.040735 8.489104 7.983675 6.931833 22 Cl 3.913369 5.997390 5.264478 4.287530 4.164718 23 Cl 5.495401 7.219410 7.131436 6.622592 6.179703 11 12 13 14 15 11 C 0.000000 12 C 1.386783 0.000000 13 H 3.381860 2.143519 0.000000 14 H 3.856098 3.384941 2.470315 0.000000 15 H 3.385486 3.859678 4.277960 2.468783 0.000000 16 H 2.145641 3.384669 4.937515 4.274740 2.468339 17 H 1.081905 2.141421 4.274050 4.937984 4.279974 18 H 2.143167 1.082105 2.470926 4.279591 4.941777 19 Al 4.346083 4.903919 6.652335 7.510214 6.867345 20 Cl 4.261752 4.262305 5.454138 6.548317 6.542484 21 Cl 6.377795 6.996128 8.676398 9.405450 8.581918 22 Cl 5.062499 5.909530 6.883412 5.717624 4.011881 23 Cl 6.284835 6.813892 7.854718 7.710085 6.855391 16 17 18 19 20 16 H 0.000000 17 H 2.473757 0.000000 18 H 4.277989 2.465207 0.000000 19 Al 5.083982 3.707963 4.783480 0.000000 20 Cl 5.448932 4.076383 4.071140 2.122513 0.000000 21 Cl 6.766041 5.716552 6.878732 2.110372 3.582481 22 Cl 3.777709 5.389953 6.746600 5.617721 5.679369 23 Cl 6.079524 6.271901 7.180799 4.168653 3.989056 21 22 23 21 Cl 0.000000 22 Cl 6.463823 0.000000 23 Cl 4.120138 3.689538 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.120397 -1.976691 -0.716319 2 17 0 2.744435 2.718654 -0.650728 3 17 0 1.101550 -0.203229 -1.463728 4 17 0 -1.688251 -0.569003 1.519835 5 6 0 -3.150141 -1.240466 1.269326 6 7 0 -4.182572 -1.719604 1.107001 7 6 0 -3.108784 2.756945 0.768813 8 6 0 -3.911620 1.913496 0.012973 9 6 0 -3.422186 1.355289 -1.159664 10 6 0 -2.131820 1.645715 -1.578460 11 6 0 -1.330332 2.492471 -0.823964 12 6 0 -1.817173 3.045695 0.350811 13 1 0 -3.489290 3.188289 1.684365 14 1 0 -4.917501 1.687142 0.339289 15 1 0 -4.046409 0.694294 -1.746459 16 1 0 -1.752429 1.214227 -2.494803 17 1 0 -0.326060 2.725108 -1.152348 18 1 0 -1.189824 3.701748 0.939859 19 13 0 2.538561 0.797763 0.199792 20 17 0 1.349002 0.685124 1.954021 21 17 0 4.240380 -0.449851 0.169102 22 17 0 -1.595117 -2.481557 -1.728305 23 17 0 1.122436 -3.092043 0.691386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2538008 0.1720431 0.1323339 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2493.6995168448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2493.6779622285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26303 LenP2D= 57917. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.37D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000440 0.000836 -0.003923 Ang= 0.46 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20530368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1461 874. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2364 2001. Error on total polarization charges = 0.01919 SCF Done: E(RwB97XD) = -4031.88249344 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79636-101.75302-101.71374-101.71368-101.69045 Alpha occ. eigenvalues -- -101.68535-101.68413 -56.28846 -56.25240 -14.47239 Alpha occ. eigenvalues -- -10.39890 -10.29231 -10.29196 -10.29192 -10.29141 Alpha occ. eigenvalues -- -10.29127 -10.29100 -9.67975 -9.64060 -9.60087 Alpha occ. eigenvalues -- -9.60086 -9.57784 -9.57274 -9.57150 -7.42730 Alpha occ. eigenvalues -- -7.41742 -7.41666 -7.38330 -7.38083 -7.37920 Alpha occ. eigenvalues -- -7.34410 -7.34407 -7.34030 -7.34026 -7.33986 Alpha occ. eigenvalues -- -7.33981 -7.32070 -7.31745 -7.31699 -7.31569 Alpha occ. eigenvalues -- -7.31447 -7.31217 -7.31197 -7.31092 -7.31074 Alpha occ. eigenvalues -- -4.35619 -4.31913 -2.89863 -2.89446 -2.89297 Alpha occ. eigenvalues -- -2.86059 -2.85748 -2.85726 -1.07889 -1.01942 Alpha occ. eigenvalues -- -0.98520 -0.96521 -0.94611 -0.93729 -0.92512 Alpha occ. eigenvalues -- -0.91104 -0.90777 -0.85236 -0.85205 -0.70227 Alpha occ. eigenvalues -- -0.70185 -0.68039 -0.62164 -0.59042 -0.55935 Alpha occ. eigenvalues -- -0.55162 -0.54582 -0.54431 -0.54046 -0.51585 Alpha occ. eigenvalues -- -0.51287 -0.51165 -0.50770 -0.49840 -0.49416 Alpha occ. eigenvalues -- -0.48424 -0.47087 -0.46817 -0.46497 -0.45236 Alpha occ. eigenvalues -- -0.45030 -0.44290 -0.43571 -0.43216 -0.43121 Alpha occ. eigenvalues -- -0.42903 -0.42876 -0.42683 -0.42446 -0.42222 Alpha occ. eigenvalues -- -0.41470 -0.41110 -0.40094 -0.33940 -0.33911 Alpha virt. eigenvalues -- -0.00012 0.01887 0.04377 0.04862 0.05471 Alpha virt. eigenvalues -- 0.06377 0.07020 0.07274 0.08665 0.10016 Alpha virt. eigenvalues -- 0.10390 0.12180 0.12439 0.14026 0.14757 Alpha virt. eigenvalues -- 0.15376 0.15654 0.17149 0.17580 0.17787 Alpha virt. eigenvalues -- 0.18689 0.19216 0.19380 0.20030 0.20285 Alpha virt. eigenvalues -- 0.20905 0.21678 0.22558 0.22696 0.23706 Alpha virt. eigenvalues -- 0.23993 0.24760 0.25745 0.26106 0.27440 Alpha virt. eigenvalues -- 0.27619 0.27889 0.28761 0.28812 0.29462 Alpha virt. eigenvalues -- 0.29574 0.29868 0.30355 0.30796 0.30855 Alpha virt. eigenvalues -- 0.31256 0.31638 0.32469 0.33627 0.33843 Alpha virt. eigenvalues -- 0.34216 0.34647 0.34773 0.36535 0.37889 Alpha virt. eigenvalues -- 0.38567 0.39246 0.39422 0.39966 0.40241 Alpha virt. eigenvalues -- 0.40506 0.41122 0.41692 0.41868 0.42129 Alpha virt. eigenvalues -- 0.42612 0.42672 0.43106 0.44073 0.44611 Alpha virt. eigenvalues -- 0.44934 0.45822 0.46064 0.46393 0.46747 Alpha virt. eigenvalues -- 0.48403 0.48461 0.48790 0.49037 0.49658 Alpha virt. eigenvalues -- 0.49772 0.50266 0.50420 0.50899 0.51095 Alpha virt. eigenvalues -- 0.51885 0.52169 0.52620 0.53120 0.53459 Alpha virt. eigenvalues -- 0.53605 0.53852 0.54257 0.55090 0.56227 Alpha virt. eigenvalues -- 0.56501 0.57027 0.57393 0.57670 0.58070 Alpha virt. eigenvalues -- 0.58337 0.58732 0.59320 0.59627 0.60899 Alpha virt. eigenvalues -- 0.60984 0.62133 0.62419 0.63017 0.63706 Alpha virt. eigenvalues -- 0.64470 0.65705 0.66029 0.66341 0.66906 Alpha virt. eigenvalues -- 0.67780 0.68310 0.68848 0.69528 0.70362 Alpha virt. eigenvalues -- 0.71602 0.71859 0.72632 0.73019 0.73479 Alpha virt. eigenvalues -- 0.74221 0.75201 0.75496 0.76237 0.76964 Alpha virt. eigenvalues -- 0.77859 0.78076 0.78372 0.79604 0.81095 Alpha virt. eigenvalues -- 0.81659 0.82297 0.83108 0.83146 0.84008 Alpha virt. eigenvalues -- 0.84660 0.85026 0.85478 0.86487 0.87123 Alpha virt. eigenvalues -- 0.87815 0.88051 0.88223 0.89481 0.89702 Alpha virt. eigenvalues -- 0.90497 0.91135 0.92300 0.93416 0.94100 Alpha virt. eigenvalues -- 0.95057 0.95590 0.98045 0.99302 1.01028 Alpha virt. eigenvalues -- 1.02174 1.03521 1.04250 1.05245 1.06029 Alpha virt. eigenvalues -- 1.06577 1.07840 1.08690 1.09279 1.09751 Alpha virt. eigenvalues -- 1.10175 1.10788 1.11810 1.12611 1.13301 Alpha virt. eigenvalues -- 1.13576 1.14300 1.15835 1.16683 1.16826 Alpha virt. eigenvalues -- 1.17208 1.17692 1.17807 1.18158 1.18287 Alpha virt. eigenvalues -- 1.18647 1.18867 1.19592 1.20060 1.21116 Alpha virt. eigenvalues -- 1.21619 1.23852 1.25019 1.25614 1.26362 Alpha virt. eigenvalues -- 1.27488 1.27994 1.28773 1.29079 1.30937 Alpha virt. eigenvalues -- 1.31989 1.33225 1.33982 1.34909 1.35645 Alpha virt. eigenvalues -- 1.37870 1.38379 1.40223 1.41935 1.43425 Alpha virt. eigenvalues -- 1.43948 1.44879 1.45799 1.48207 1.51094 Alpha virt. eigenvalues -- 1.52713 1.55859 1.56644 1.57869 1.59005 Alpha virt. eigenvalues -- 1.62474 1.64319 1.65340 1.66376 1.66992 Alpha virt. eigenvalues -- 1.68044 1.68855 1.70140 1.70705 1.72715 Alpha virt. eigenvalues -- 1.76046 1.77958 1.78879 1.80993 1.81666 Alpha virt. eigenvalues -- 1.83038 1.83182 1.83314 1.84034 1.84834 Alpha virt. eigenvalues -- 1.85212 1.85731 1.85988 1.86515 1.86881 Alpha virt. eigenvalues -- 1.87541 1.87957 1.88396 1.88925 1.89509 Alpha virt. eigenvalues -- 1.89709 1.90439 1.91187 1.91850 1.92219 Alpha virt. eigenvalues -- 1.93242 1.93970 1.94506 1.95304 1.95813 Alpha virt. eigenvalues -- 1.96410 1.96624 1.97336 1.97912 1.98900 Alpha virt. eigenvalues -- 1.99455 1.99982 2.00859 2.01699 2.02042 Alpha virt. eigenvalues -- 2.02332 2.03107 2.03789 2.04384 2.05753 Alpha virt. eigenvalues -- 2.06241 2.07152 2.07491 2.07993 2.08474 Alpha virt. eigenvalues -- 2.08968 2.09101 2.10254 2.11933 2.12172 Alpha virt. eigenvalues -- 2.12400 2.13502 2.13641 2.13958 2.14392 Alpha virt. eigenvalues -- 2.14870 2.14957 2.15078 2.15740 2.16211 Alpha virt. eigenvalues -- 2.16774 2.16908 2.17112 2.17232 2.17614 Alpha virt. eigenvalues -- 2.17726 2.18232 2.18341 2.18830 2.19259 Alpha virt. eigenvalues -- 2.20471 2.20855 2.21246 2.22059 2.25128 Alpha virt. eigenvalues -- 2.25899 2.27222 2.29065 2.29598 2.30273 Alpha virt. eigenvalues -- 2.30729 2.31277 2.32079 2.32630 2.32863 Alpha virt. eigenvalues -- 2.33222 2.33705 2.34535 2.35596 2.36099 Alpha virt. eigenvalues -- 2.36740 2.37041 2.37115 2.37660 2.37995 Alpha virt. eigenvalues -- 2.38671 2.39269 2.39477 2.40204 2.41049 Alpha virt. eigenvalues -- 2.41546 2.42523 2.43446 2.44656 2.44787 Alpha virt. eigenvalues -- 2.45844 2.46150 2.46253 2.47067 2.47726 Alpha virt. eigenvalues -- 2.49367 2.49756 2.50540 2.51400 2.52233 Alpha virt. eigenvalues -- 2.52434 2.54851 2.57303 2.57971 2.58890 Alpha virt. eigenvalues -- 2.59797 2.60618 2.61662 2.62576 2.66811 Alpha virt. eigenvalues -- 2.67413 2.69301 2.70233 2.70917 2.71574 Alpha virt. eigenvalues -- 2.73774 2.73950 2.77974 2.78405 2.78869 Alpha virt. eigenvalues -- 2.81782 2.82567 2.83536 2.84827 2.85127 Alpha virt. eigenvalues -- 2.86096 2.87676 2.90063 2.90308 2.90885 Alpha virt. eigenvalues -- 2.91661 2.92061 2.93932 2.95195 2.97256 Alpha virt. eigenvalues -- 2.97523 3.00608 3.01050 3.01679 3.05340 Alpha virt. eigenvalues -- 3.05677 3.06180 3.07470 3.09632 3.10671 Alpha virt. eigenvalues -- 3.13621 3.13943 3.14526 3.14666 3.14935 Alpha virt. eigenvalues -- 3.14990 3.15484 3.16576 3.21315 3.21439 Alpha virt. eigenvalues -- 3.23048 3.24111 3.25605 3.27042 3.27980 Alpha virt. eigenvalues -- 3.29387 3.30883 3.31837 3.32413 3.34114 Alpha virt. eigenvalues -- 3.36340 3.37981 3.38674 3.39757 3.40087 Alpha virt. eigenvalues -- 3.40166 3.40763 3.41381 3.42148 3.44314 Alpha virt. eigenvalues -- 3.49461 3.49721 3.49872 3.50270 3.53553 Alpha virt. eigenvalues -- 3.59491 3.59561 3.63566 3.64283 3.65662 Alpha virt. eigenvalues -- 3.68320 3.69714 3.70668 3.70723 3.77172 Alpha virt. eigenvalues -- 3.78102 3.81733 3.84924 3.85200 3.85600 Alpha virt. eigenvalues -- 3.86039 3.86163 3.86617 3.86776 3.89395 Alpha virt. eigenvalues -- 3.90827 3.91613 3.93035 3.94440 3.96310 Alpha virt. eigenvalues -- 3.96952 3.97299 3.98430 3.99726 4.00357 Alpha virt. eigenvalues -- 4.02814 4.02847 4.03424 4.07431 4.07874 Alpha virt. eigenvalues -- 4.15502 4.18936 4.19275 4.23920 4.24451 Alpha virt. eigenvalues -- 4.25421 4.29975 4.32192 4.32554 4.33299 Alpha virt. eigenvalues -- 4.36216 4.36369 4.40574 4.40853 4.40924 Alpha virt. eigenvalues -- 4.41559 4.41702 4.51607 4.54729 4.55058 Alpha virt. eigenvalues -- 4.57536 4.57792 4.63841 4.67193 4.67459 Alpha virt. eigenvalues -- 4.69042 4.74172 4.74597 4.75504 4.76450 Alpha virt. eigenvalues -- 4.81198 4.84989 4.85544 4.86070 4.86641 Alpha virt. eigenvalues -- 4.87062 4.91172 4.96676 5.07933 5.08331 Alpha virt. eigenvalues -- 5.10841 5.11411 5.15051 5.22515 5.23204 Alpha virt. eigenvalues -- 5.30594 5.31160 5.31415 5.44980 5.45659 Alpha virt. eigenvalues -- 5.52422 5.53866 5.55652 5.63761 5.64154 Alpha virt. eigenvalues -- 5.66118 5.66633 5.67951 5.87620 5.87801 Alpha virt. eigenvalues -- 5.92166 5.94186 6.26760 6.27076 6.32366 Alpha virt. eigenvalues -- 6.89922 7.86907 7.97433 8.08943 8.11784 Alpha virt. eigenvalues -- 8.12653 8.13333 8.14066 8.14200 8.14658 Alpha virt. eigenvalues -- 8.15522 8.15982 8.16594 8.17471 8.18187 Alpha virt. eigenvalues -- 8.19225 8.19713 8.20283 8.20822 8.21735 Alpha virt. eigenvalues -- 8.23146 8.23566 8.24706 8.25592 8.25994 Alpha virt. eigenvalues -- 8.27099 8.27725 8.29532 8.29941 8.29986 Alpha virt. eigenvalues -- 8.30950 8.31561 8.33355 8.33569 8.35485 Alpha virt. eigenvalues -- 8.37856 8.43539 8.47721 9.26848 9.48283 Alpha virt. eigenvalues -- 9.50037 9.52415 9.54989 9.55857 10.80925 Alpha virt. eigenvalues -- 10.82196 10.83587 10.85070 10.86375 10.86882 Alpha virt. eigenvalues -- 10.88192 10.88623 10.89206 10.90204 10.90995 Alpha virt. eigenvalues -- 10.92810 10.95390 11.00622 11.13029 11.16519 Alpha virt. eigenvalues -- 11.22805 11.24956 11.26194 11.26864 11.45247 Alpha virt. eigenvalues -- 22.58289 22.71244 23.28835 23.29480 23.39792 Alpha virt. eigenvalues -- 23.40362 24.26485 24.96058 25.02055 25.02457 Alpha virt. eigenvalues -- 25.08199 25.26413 25.49147 26.61682 32.25989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971420 -0.000502 0.359559 0.058354 -0.001118 -0.000784 2 Cl -0.000502 16.840304 -0.015345 -0.000001 -0.000000 -0.000000 3 Cl 0.359559 -0.015345 16.605445 -0.001422 0.000159 0.000001 4 Cl 0.058354 -0.000001 -0.001422 16.509529 0.371245 -0.047824 5 C -0.001118 -0.000000 0.000159 0.371245 4.803020 0.850721 6 N -0.000784 -0.000000 0.000001 -0.047824 0.850721 6.256408 7 C 0.000161 0.000105 -0.000110 0.002915 -0.002378 -0.000519 8 C -0.000442 -0.000003 0.000174 -0.003825 0.003671 -0.001909 9 C 0.000361 0.000007 -0.000933 0.002699 0.001040 -0.001562 10 C 0.001893 -0.000228 -0.003236 -0.005705 -0.000367 -0.000112 11 C 0.000151 -0.008714 -0.002957 0.002327 -0.000381 0.000026 12 C -0.000270 0.000871 0.001212 -0.006602 0.000271 0.000086 13 H 0.000006 -0.000001 -0.000001 0.000169 -0.000042 -0.000009 14 H 0.000003 -0.000000 0.000001 -0.000212 0.000413 0.000837 15 H 0.000101 0.000000 -0.000007 -0.000145 0.000562 0.000526 16 H 0.000060 -0.000012 0.000284 -0.000064 -0.000074 -0.000004 17 H -0.000237 0.009634 -0.001072 -0.000025 -0.000010 -0.000000 18 H -0.000007 0.000784 0.000020 -0.000294 0.000006 0.000001 19 Al 0.006213 0.462875 0.194458 -0.000691 0.000102 -0.000001 20 Cl 0.010672 -0.015306 -0.016989 -0.000459 0.000434 -0.000011 21 Cl 0.002056 -0.015010 -0.015266 0.000003 0.000000 -0.000000 22 Cl 0.503458 -0.000001 -0.012679 -0.006176 0.003642 -0.001418 23 Cl 0.505002 -0.000007 -0.012849 -0.004374 0.000553 0.000012 7 8 9 10 11 12 1 Al 0.000161 -0.000442 0.000361 0.001893 0.000151 -0.000270 2 Cl 0.000105 -0.000003 0.000007 -0.000228 -0.008714 0.000871 3 Cl -0.000110 0.000174 -0.000933 -0.003236 -0.002957 0.001212 4 Cl 0.002915 -0.003825 0.002699 -0.005705 0.002327 -0.006602 5 C -0.002378 0.003671 0.001040 -0.000367 -0.000381 0.000271 6 N -0.000519 -0.001909 -0.001562 -0.000112 0.000026 0.000086 7 C 4.954081 0.428227 -0.047102 -0.034277 -0.036151 0.455060 8 C 0.428227 5.070521 0.405425 -0.019077 -0.053563 -0.024223 9 C -0.047102 0.405425 5.019988 0.408633 -0.027003 -0.031135 10 C -0.034277 -0.019077 0.408633 5.081752 0.400942 -0.028188 11 C -0.036151 -0.053563 -0.027003 0.400942 5.041776 0.438887 12 C 0.455060 -0.024223 -0.031135 -0.028188 0.438887 4.970861 13 H 0.448441 -0.040964 0.008017 -0.003152 0.009040 -0.041177 14 H -0.039849 0.454464 -0.045648 0.008940 -0.003413 0.008576 15 H 0.008568 -0.043568 0.454881 -0.044530 0.009442 -0.003354 16 H -0.001901 0.006315 -0.030926 0.442704 -0.039760 0.005659 17 H 0.003243 -0.001086 0.003449 -0.032108 0.421556 -0.025722 18 H -0.035363 0.007718 -0.002787 0.008385 -0.041748 0.444349 19 Al -0.000100 0.000039 -0.000181 -0.000044 0.001107 0.001010 20 Cl -0.000621 0.000065 -0.000010 -0.000497 0.000023 0.000822 21 Cl -0.000000 0.000000 -0.000000 0.000010 -0.000041 0.000001 22 Cl 0.000130 -0.000604 -0.000753 -0.001649 -0.000059 -0.000045 23 Cl 0.000002 0.000001 0.000002 -0.000025 -0.000006 0.000002 13 14 15 16 17 18 1 Al 0.000006 0.000003 0.000101 0.000060 -0.000237 -0.000007 2 Cl -0.000001 -0.000000 0.000000 -0.000012 0.009634 0.000784 3 Cl -0.000001 0.000001 -0.000007 0.000284 -0.001072 0.000020 4 Cl 0.000169 -0.000212 -0.000145 -0.000064 -0.000025 -0.000294 5 C -0.000042 0.000413 0.000562 -0.000074 -0.000010 0.000006 6 N -0.000009 0.000837 0.000526 -0.000004 -0.000000 0.000001 7 C 0.448441 -0.039849 0.008568 -0.001901 0.003243 -0.035363 8 C -0.040964 0.454464 -0.043568 0.006315 -0.001086 0.007718 9 C 0.008017 -0.045648 0.454881 -0.030926 0.003449 -0.002787 10 C -0.003152 0.008940 -0.044530 0.442704 -0.032108 0.008385 11 C 0.009040 -0.003413 0.009442 -0.039760 0.421556 -0.041748 12 C -0.041177 0.008576 -0.003354 0.005659 -0.025722 0.444349 13 H 0.487266 -0.004466 -0.000100 0.000031 -0.000125 -0.004445 14 H -0.004466 0.481507 -0.004429 -0.000107 0.000038 -0.000109 15 H -0.000100 -0.004429 0.484295 -0.003921 -0.000132 0.000025 16 H 0.000031 -0.000107 -0.003921 0.473781 -0.002787 -0.000097 17 H -0.000125 0.000038 -0.000132 -0.002787 0.479068 -0.004128 18 H -0.004445 -0.000109 0.000025 -0.000097 -0.004128 0.488386 19 Al -0.000006 0.000001 -0.000003 0.000036 0.000634 0.000335 20 Cl -0.000022 0.000001 0.000000 -0.000003 -0.000939 0.000786 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000010 -0.000000 22 Cl 0.000000 -0.000008 0.001002 0.001086 -0.000026 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.006213 0.010672 0.002056 0.503458 0.505002 2 Cl 0.462875 -0.015306 -0.015010 -0.000001 -0.000007 3 Cl 0.194458 -0.016989 -0.015266 -0.012679 -0.012849 4 Cl -0.000691 -0.000459 0.000003 -0.006176 -0.004374 5 C 0.000102 0.000434 0.000000 0.003642 0.000553 6 N -0.000001 -0.000011 -0.000000 -0.001418 0.000012 7 C -0.000100 -0.000621 -0.000000 0.000130 0.000002 8 C 0.000039 0.000065 0.000000 -0.000604 0.000001 9 C -0.000181 -0.000010 -0.000000 -0.000753 0.000002 10 C -0.000044 -0.000497 0.000010 -0.001649 -0.000025 11 C 0.001107 0.000023 -0.000041 -0.000059 -0.000006 12 C 0.001010 0.000822 0.000001 -0.000045 0.000002 13 H -0.000006 -0.000022 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000008 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001002 0.000000 16 H 0.000036 -0.000003 0.000001 0.001086 0.000000 17 H 0.000634 -0.000939 0.000010 -0.000026 0.000000 18 H 0.000335 0.000786 -0.000000 -0.000000 0.000000 19 Al 10.898936 0.435921 0.467378 0.000065 0.003258 20 Cl 0.435921 16.882477 -0.015516 -0.000017 -0.003578 21 Cl 0.467378 -0.015516 16.840278 -0.000004 -0.001393 22 Cl 0.000065 -0.000017 -0.000004 16.666125 -0.011044 23 Cl 0.003258 -0.003578 -0.001393 -0.011044 16.662532 Mulliken charges: 1 1 Al 0.583888 2 Cl -0.259450 3 Cl -0.078447 4 Cl 0.130577 5 C -0.031471 6 N -0.054463 7 C -0.102561 8 C -0.187356 9 C -0.116461 10 C -0.180065 11 C -0.111483 12 C -0.166952 13 H 0.141537 14 H 0.143461 15 H 0.140786 16 H 0.149702 17 H 0.150766 18 H 0.138184 19 Al 0.528660 20 Cl -0.277232 21 Cl -0.262506 22 Cl -0.141025 23 Cl -0.138089 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.583888 2 Cl -0.259450 3 Cl -0.078447 4 Cl 0.130577 5 C -0.031471 6 N -0.054463 7 C 0.038976 8 C -0.043895 9 C 0.024325 10 C -0.030362 11 C 0.039283 12 C -0.028768 19 Al 0.528660 20 Cl -0.277232 21 Cl -0.262506 22 Cl -0.141025 23 Cl -0.138089 Electronic spatial extent (au): = 8237.9965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4751 Y= -1.8729 Z= -1.8687 Tot= 3.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7677 YY= -165.0881 ZZ= -153.4245 XY= -10.8798 XZ= -3.6308 YZ= 8.8074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6743 YY= 4.0053 ZZ= 15.6689 XY= -10.8798 XZ= -3.6308 YZ= 8.8074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0827 YYY= -41.0109 ZZZ= -4.9634 XYY= 25.5678 XXY= 26.9706 XXZ= -6.5185 XZZ= 0.7634 YZZ= -12.1729 YYZ= 8.9661 XYZ= -11.1829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6534.7229 YYYY= -3672.7556 ZZZZ= -1414.2442 XXXY= -187.8688 XXXZ= 75.4063 YYYX= -8.2354 YYYZ= 97.4789 ZZZX= -26.0767 ZZZY= 20.0331 XXYY= -1754.1773 XXZZ= -1222.3513 YYZZ= -824.3376 XXYZ= 112.8139 YYXZ= -32.5896 ZZXY= -7.3456 N-N= 2.493677962228D+03 E-N=-1.455994393656D+04 KE= 4.024800970204D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26303 LenP2D= 57917. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001118414 0.000089864 -0.000120829 2 17 0.000271892 0.002246521 0.001016477 3 17 0.000597858 0.000607889 0.000271667 4 17 0.000374776 -0.000218839 0.000036392 5 6 0.001921688 0.001029218 -0.000170427 6 7 -0.002454554 -0.001128141 0.000135201 7 6 0.000396074 0.000101532 0.000092577 8 6 0.000069674 -0.000269158 0.000488483 9 6 0.000220106 0.000310304 -0.000324285 10 6 -0.000442405 -0.000199808 -0.000088811 11 6 -0.000164599 0.000413483 -0.000606272 12 6 -0.000115768 -0.000280289 0.000459549 13 1 0.000254843 -0.000176352 0.000515292 14 1 0.000371202 0.000031411 0.000271349 15 1 -0.000043057 0.000040132 0.000000328 16 1 -0.000254817 0.000181702 -0.000380343 17 1 -0.000335956 0.000121373 -0.000185932 18 1 0.000047707 0.000000673 0.000040451 19 13 -0.000851001 -0.000299593 0.000926193 20 17 -0.001519524 -0.000110463 -0.002184163 21 17 0.001999438 -0.001779591 0.000267339 22 17 0.000421067 -0.000080052 -0.000304611 23 17 0.000353769 -0.000631815 -0.000155626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454554 RMS 0.000763096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 15 14 DE= 6.02D-06 DEPred=-7.93D-05 R=-7.59D-02 Trust test=-7.59D-02 RLast= 3.51D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00010 0.00000 0.00016 0.00036 0.00052 Eigenvalues --- 0.00120 0.00144 0.00181 0.00210 0.00237 Eigenvalues --- 0.00375 0.00676 0.00710 0.01200 0.01584 Eigenvalues --- 0.01587 0.02372 0.02763 0.03249 0.03369 Eigenvalues --- 0.04588 0.05350 0.06475 0.06774 0.06777 Eigenvalues --- 0.06894 0.07044 0.07076 0.07105 0.07618 Eigenvalues --- 0.09509 0.09513 0.09530 0.10469 0.12685 Eigenvalues --- 0.12748 0.16217 0.18242 0.20355 0.22990 Eigenvalues --- 0.26766 0.29747 0.29762 0.30963 0.33716 Eigenvalues --- 0.42372 0.43222 0.43541 0.58671 0.58939 Eigenvalues --- 0.64388 0.66103 0.67267 0.67322 0.76282 Eigenvalues --- 0.99251 1.07742 1.21587 1.21668 1.46730 Eigenvalues --- 1.57562 1.57608 2.89906 RFO step: Lambda=-2.22549893D-04 EMin=-1.00610711D-04 Quartic linear search produced a step of -0.51177. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.174 B after Tr= 0.001531 0.007870 0.000752 Rot= 1.000000 -0.000408 -0.000305 -0.000409 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.23665 -0.00112 0.02383 -0.01024 0.00989 -2.22676 Y1 5.40995 0.00009 -0.02888 0.03478 0.01302 5.42297 Z1 -1.32262 -0.00012 -0.00249 0.00954 0.01359 -1.30903 X2 -7.72246 0.00027 0.03217 0.05882 0.09441 -7.62806 Y2 -3.14722 0.00225 -0.01830 0.00097 -0.01477 -3.16199 Z2 -1.20645 0.00102 0.03790 0.01481 0.05553 -1.15092 X3 -4.24407 0.00060 -0.00955 0.00567 -0.00580 -4.24987 Y3 2.14870 0.00061 -0.00382 0.02647 0.02927 2.17797 Z3 -2.73636 0.00027 -0.00478 0.00418 0.00452 -2.73184 X4 0.88032 0.00037 -0.00312 0.00085 -0.00105 0.87927 Y4 2.63226 -0.00022 -0.01406 -0.00007 -0.00801 2.62425 Z4 3.05730 0.00004 -0.01300 -0.02313 -0.03378 3.02352 X5 3.72784 0.00192 -0.00497 -0.00141 -0.00630 3.72153 Y5 3.72469 0.00103 0.00041 0.00281 0.01198 3.73668 Z5 2.65205 -0.00017 0.00234 -0.02909 -0.02523 2.62682 X6 5.73853 -0.00245 -0.00572 -0.00324 -0.00967 5.72886 Y6 4.50603 -0.00113 0.00292 0.00446 0.01800 4.52403 Z6 2.39325 0.00014 0.01779 -0.03385 -0.01511 2.37814 X7 3.22437 0.00040 0.00977 -0.01943 -0.00384 3.22052 Y7 -3.82797 0.00010 -0.01811 -0.01651 -0.02561 -3.85358 Z7 1.83495 0.00009 -0.00952 0.01069 -0.00319 1.83176 X8 4.87889 0.00007 0.00719 -0.01040 0.00055 4.87944 Y8 -2.35519 -0.00027 -0.01115 -0.02248 -0.02212 -2.37731 Z8 0.42932 0.00049 -0.00626 0.01463 0.00420 0.43352 X9 4.08928 0.00022 -0.00327 0.00420 0.00242 4.09170 Y9 -1.28978 0.00031 0.01479 -0.03323 -0.00573 -1.29551 Z9 -1.83344 -0.00032 0.00706 0.00463 0.00888 -1.82455 X10 1.64825 -0.00044 -0.01110 0.00976 -0.00005 1.64820 Y10 -1.70722 -0.00020 0.03323 -0.03783 0.00681 -1.70040 Z10 -2.69405 -0.00009 0.01652 -0.00924 0.00563 -2.68843 X11 -0.00403 -0.00016 -0.00835 0.00063 -0.00436 -0.00839 Y11 -3.18643 0.00041 0.02562 -0.03149 0.00304 -3.18339 Z11 -1.29077 -0.00061 0.01279 -0.01295 -0.00201 -1.29278 X12 0.78114 -0.00012 0.00193 -0.01386 -0.00631 0.77482 Y12 -4.24207 -0.00028 0.00029 -0.02108 -0.01309 -4.25516 Z12 0.97570 0.00046 -0.00001 -0.00321 -0.00641 0.96928 X13 3.83831 0.00025 0.01797 -0.03094 -0.00540 3.83291 Y13 -4.65116 -0.00018 -0.03801 -0.00806 -0.03800 -4.68916 Z13 3.60138 0.00052 -0.01949 0.01841 -0.00650 3.59488 X14 6.78175 0.00037 0.01347 -0.01490 0.00247 6.78422 Y14 -2.02987 0.00003 -0.02563 -0.01863 -0.03174 -2.06160 Z14 1.09992 0.00027 -0.01365 0.02552 0.00680 1.10672 X15 5.37625 -0.00004 -0.00521 0.01120 0.00587 5.38212 Y15 -0.13483 0.00004 0.02045 -0.03786 -0.00276 -0.13760 Z15 -2.92484 0.00000 0.01007 0.00767 0.01509 -2.90974 X16 1.03647 -0.00025 -0.01940 0.02118 0.00131 1.03778 Y16 -0.88391 0.00018 0.05369 -0.04624 0.01981 -0.86410 Z16 -4.46192 -0.00038 0.02697 -0.01692 0.00946 -4.45246 X17 -1.90445 -0.00034 -0.01437 0.00488 -0.00627 -1.91073 Y17 -3.52386 0.00012 0.04003 -0.03480 0.01315 -3.51071 Z17 -1.96498 -0.00019 0.02025 -0.02366 -0.00436 -1.96934 X18 -0.51130 0.00005 0.00393 -0.02091 -0.00977 -0.52107 Y18 -5.38726 0.00000 -0.00512 -0.01636 -0.01573 -5.40299 Z18 2.07100 0.00004 -0.00246 -0.00636 -0.01216 2.05883 X19 -7.16605 -0.00085 -0.01038 0.01455 0.00552 -7.16053 Y19 0.48326 -0.00030 -0.00110 0.00465 0.00527 0.48853 Z19 0.34958 0.00093 -0.00271 0.00154 0.00434 0.35392 X20 -5.01456 -0.00152 -0.03495 -0.00622 -0.03794 -5.05250 Y20 0.62524 -0.00011 0.05601 0.03590 0.09259 0.71782 Z20 3.73171 -0.00218 0.00389 0.00410 0.01240 3.74412 X21 -10.23070 0.00200 -0.03004 -0.00631 -0.03719 -10.26788 Y21 3.02707 -0.00178 -0.03716 -0.03427 -0.07205 2.95502 Z21 0.14635 0.00027 -0.04634 -0.01405 -0.05097 0.09538 X22 1.11525 0.00042 0.00425 -0.01231 -0.01351 1.10174 Y22 6.13194 -0.00008 -0.03066 0.05625 0.03696 6.16890 Z22 -3.14486 -0.00030 -0.04029 0.01148 -0.02370 -3.16856 X23 -4.08237 0.00035 0.04590 -0.01690 0.02503 -4.05734 Y23 7.67762 -0.00063 -0.01545 0.01164 -0.00030 7.67732 Z23 1.23777 -0.00016 0.00541 0.02809 0.04298 1.28076 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.094405 0.001800 NO RMS Displacement 0.025810 0.001200 NO Predicted change in Energy=-8.689179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.178351 2.869713 -0.692711 2 17 0 -4.036594 -1.673254 -0.609040 3 17 0 -2.248936 1.152531 -1.445625 4 17 0 0.465292 1.388693 1.599977 5 6 0 1.969351 1.977365 1.390054 6 7 0 3.031583 2.394013 1.258457 7 6 0 1.704226 -2.039225 0.969324 8 6 0 2.582088 -1.258019 0.229410 9 6 0 2.165233 -0.685552 -0.965512 10 6 0 0.872191 -0.899815 -1.422654 11 6 0 -0.004438 -1.684577 -0.684111 12 6 0 0.410020 -2.251732 0.512922 13 1 0 2.028288 -2.481397 1.902326 14 1 0 3.590056 -1.090953 0.585651 15 1 0 2.848094 -0.072813 -1.539770 16 1 0 0.549170 -0.457263 -2.356140 17 1 0 -1.011112 -1.857788 -1.042129 18 1 0 -0.275736 -2.859138 1.089488 19 13 0 -3.789189 0.258519 0.187287 20 17 0 -2.673669 0.379856 1.981302 21 17 0 -5.433529 1.563731 0.050475 22 17 0 0.583016 3.264441 -1.676730 23 17 0 -2.147052 4.062665 0.677748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.367971 0.000000 3 Cl 2.159108 3.446833 0.000000 4 Cl 3.186127 5.875564 4.086380 0.000000 5 C 3.878431 7.307173 5.149309 1.628741 0.000000 6 N 4.664428 8.365963 6.061124 2.777257 1.148586 7 C 5.930370 5.965081 5.625548 3.699095 4.047259 8 C 5.659450 6.684488 5.652901 3.655730 3.491453 9 C 4.888138 6.290095 4.805617 3.711338 3.560644 10 C 4.352802 5.035509 3.735518 3.813022 4.170522 11 C 4.703159 4.032871 3.696871 3.857809 4.648421 12 C 5.495969 4.622317 4.742886 3.799663 4.591964 13 H 6.756562 6.613838 6.535202 4.184730 4.488480 14 H 6.329201 7.741585 6.576711 4.116024 3.562067 15 H 5.058480 7.129277 5.243095 4.203779 3.682294 16 H 4.101231 5.055712 3.354084 4.366401 4.688102 17 H 4.743346 3.061888 3.279793 4.438483 5.432041 18 H 6.067181 4.293643 5.139437 4.342095 5.340648 19 Al 3.795946 2.104065 2.416203 4.623158 6.128773 20 Cl 3.947874 3.575290 3.538538 3.319072 4.945629 21 Cl 4.512699 3.586706 3.542461 6.101449 7.534467 22 Cl 2.055849 6.845553 3.540272 3.777446 3.603284 23 Cl 2.059047 6.174703 3.603883 3.850322 4.669115 6 7 8 9 10 6 N 0.000000 7 C 4.636709 0.000000 8 C 3.820774 1.388668 0.000000 9 C 3.896193 2.405941 1.389001 0.000000 10 C 4.764518 2.777067 2.404449 1.388109 0.000000 11 C 5.442967 2.403988 2.776075 2.405143 1.389164 12 C 5.386220 1.388680 2.405354 2.778392 2.405771 13 H 5.019042 1.082139 2.145227 3.386489 3.859204 14 H 3.592986 2.145408 1.082043 2.144895 3.384761 15 H 3.734832 3.386852 2.146036 1.082368 2.145190 16 H 5.230436 3.859465 3.385119 2.144207 1.082400 17 H 6.301896 3.384070 3.858448 3.386618 2.146938 18 H 6.209871 2.146380 3.386809 3.860807 3.386376 19 Al 7.227079 6.005732 6.549414 6.138025 5.065778 20 Cl 6.093376 5.103139 5.777088 5.764875 5.079134 21 Cl 8.591083 8.048176 8.499671 7.989537 6.928295 22 Cl 3.920261 6.032213 5.299274 4.314127 4.182010 23 Cl 5.471735 7.221526 7.132703 6.621305 6.176871 11 12 13 14 15 11 C 0.000000 12 C 1.387922 0.000000 13 H 3.384754 2.145223 0.000000 14 H 3.858117 3.386049 2.471049 0.000000 15 H 3.386277 3.860756 4.280349 2.470735 0.000000 16 H 2.146733 3.386886 4.941603 4.278163 2.469678 17 H 1.082392 2.143126 4.277459 4.940491 4.281034 18 H 2.144493 1.082419 2.472230 4.280733 4.943169 19 Al 4.342728 4.903136 6.655188 7.512191 6.866296 20 Cl 4.300128 4.311674 5.504672 6.583720 6.564505 21 Cl 6.369156 6.994189 8.687412 9.421191 8.590252 22 Cl 5.081651 5.937396 6.921930 5.755877 4.035666 23 Cl 6.283012 6.814499 7.858614 7.712501 6.853542 16 17 18 19 20 16 H 0.000000 17 H 2.474384 0.000000 18 H 4.280400 2.467239 0.000000 19 Al 5.079638 3.702421 4.783106 0.000000 20 Cl 5.468168 4.112454 4.127530 2.116033 0.000000 21 Cl 6.757877 5.697223 6.873438 2.103842 3.570221 22 Cl 3.783362 5.401962 6.774042 5.623727 5.684015 23 Cl 6.074854 6.268979 7.182111 4.172373 3.942038 21 22 23 21 Cl 0.000000 22 Cl 6.486483 0.000000 23 Cl 4.176012 3.692424 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.115409 -1.981751 -0.706869 2 17 0 2.691430 2.727171 -0.634168 3 17 0 1.102927 -0.217173 -1.463720 4 17 0 -1.682517 -0.560467 1.506457 5 6 0 -3.141456 -1.243227 1.265347 6 7 0 -4.172267 -1.726010 1.111732 7 6 0 -3.105861 2.773436 0.769919 8 6 0 -3.912505 1.926600 0.021192 9 6 0 -3.426239 1.358158 -1.149168 10 6 0 -2.135266 1.641921 -1.573095 11 6 0 -1.330024 2.492204 -0.825847 12 6 0 -1.813644 3.055531 0.346801 13 1 0 -3.483834 3.212562 1.683883 14 1 0 -4.918853 1.705355 0.351542 15 1 0 -4.053436 0.694402 -1.730178 16 1 0 -1.758295 1.202343 -2.487565 17 1 0 -0.325283 2.719470 -1.158136 18 1 0 -1.183307 3.714183 0.930311 19 13 0 2.536831 0.799241 0.194249 20 17 0 1.377199 0.644109 1.957423 21 17 0 4.260065 -0.406049 0.131848 22 17 0 -1.588646 -2.501127 -1.733007 23 17 0 1.112467 -3.087720 0.715236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2534182 0.1724394 0.1323738 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2494.7918945971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2494.7703803871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26295 LenP2D= 57906. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.43D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000469 -0.000303 -0.005016 Ang= 0.58 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000039 -0.001137 -0.001091 Ang= 0.18 deg. 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. Inv3: Mode=1 IEnd= 20530368. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2553 1411. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1965 1140. Error on total polarization charges = 0.01919 SCF Done: E(RwB97XD) = -4031.88253394 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79704-101.75271-101.71360-101.71340-101.69029 Alpha occ. eigenvalues -- -101.68523-101.68393 -56.28855 -56.25065 -14.47255 Alpha occ. eigenvalues -- -10.39898 -10.29264 -10.29232 -10.29224 -10.29175 Alpha occ. eigenvalues -- -10.29160 -10.29135 -9.68041 -9.64031 -9.60077 Alpha occ. eigenvalues -- -9.60050 -9.57779 -9.57274 -9.57141 -7.42795 Alpha occ. eigenvalues -- -7.41809 -7.41731 -7.38303 -7.38053 -7.37893 Alpha occ. eigenvalues -- -7.34398 -7.34374 -7.34021 -7.33988 -7.33972 Alpha occ. eigenvalues -- -7.33949 -7.32062 -7.31741 -7.31695 -7.31566 Alpha occ. eigenvalues -- -7.31435 -7.31217 -7.31197 -7.31083 -7.31065 Alpha occ. eigenvalues -- -4.35622 -4.31773 -2.89865 -2.89448 -2.89299 Alpha occ. eigenvalues -- -2.85917 -2.85608 -2.85586 -1.07944 -1.02011 Alpha occ. eigenvalues -- -0.98501 -0.96490 -0.94575 -0.93698 -0.92579 Alpha occ. eigenvalues -- -0.91144 -0.90814 -0.85210 -0.85200 -0.70207 Alpha occ. eigenvalues -- -0.70185 -0.68084 -0.62139 -0.59042 -0.55957 Alpha occ. eigenvalues -- -0.55170 -0.54607 -0.54478 -0.54032 -0.51563 Alpha occ. eigenvalues -- -0.51286 -0.51152 -0.50785 -0.49860 -0.49410 Alpha occ. eigenvalues -- -0.48415 -0.47128 -0.46828 -0.46513 -0.45224 Alpha occ. eigenvalues -- -0.45004 -0.44292 -0.43583 -0.43258 -0.43157 Alpha occ. eigenvalues -- -0.42921 -0.42883 -0.42713 -0.42466 -0.42245 Alpha occ. eigenvalues -- -0.41475 -0.41117 -0.40088 -0.33941 -0.33912 Alpha virt. eigenvalues -- -0.00016 0.01959 0.04342 0.04834 0.05492 Alpha virt. eigenvalues -- 0.06455 0.07009 0.07244 0.08733 0.10096 Alpha virt. eigenvalues -- 0.10415 0.12243 0.12464 0.14032 0.14768 Alpha virt. eigenvalues -- 0.15384 0.15686 0.17136 0.17560 0.17792 Alpha virt. eigenvalues -- 0.18697 0.19214 0.19415 0.20043 0.20266 Alpha virt. eigenvalues -- 0.20937 0.21651 0.22521 0.22678 0.23717 Alpha virt. eigenvalues -- 0.24007 0.24758 0.25778 0.26058 0.27412 Alpha virt. eigenvalues -- 0.27635 0.27912 0.28764 0.28781 0.29451 Alpha virt. eigenvalues -- 0.29565 0.29870 0.30356 0.30786 0.30844 Alpha virt. eigenvalues -- 0.31238 0.31653 0.32497 0.33684 0.33831 Alpha virt. eigenvalues -- 0.34220 0.34613 0.34764 0.36529 0.37886 Alpha virt. eigenvalues -- 0.38609 0.39242 0.39359 0.40030 0.40301 Alpha virt. eigenvalues -- 0.40491 0.41093 0.41743 0.41902 0.42092 Alpha virt. eigenvalues -- 0.42608 0.42625 0.43107 0.44047 0.44693 Alpha virt. eigenvalues -- 0.44928 0.45735 0.46012 0.46431 0.46730 Alpha virt. eigenvalues -- 0.48399 0.48545 0.48861 0.48990 0.49631 Alpha virt. eigenvalues -- 0.49774 0.50201 0.50389 0.50844 0.50960 Alpha virt. eigenvalues -- 0.51892 0.52134 0.52503 0.53168 0.53486 Alpha virt. eigenvalues -- 0.53525 0.54042 0.54248 0.55068 0.56270 Alpha virt. eigenvalues -- 0.56493 0.57031 0.57371 0.57708 0.58011 Alpha virt. eigenvalues -- 0.58351 0.58734 0.59294 0.59609 0.60853 Alpha virt. eigenvalues -- 0.61033 0.62239 0.62445 0.63096 0.63817 Alpha virt. eigenvalues -- 0.64654 0.65794 0.66164 0.66316 0.66968 Alpha virt. eigenvalues -- 0.67876 0.68366 0.68989 0.69678 0.70409 Alpha virt. eigenvalues -- 0.71701 0.71823 0.72655 0.73033 0.73402 Alpha virt. eigenvalues -- 0.74256 0.75201 0.75458 0.76153 0.76860 Alpha virt. eigenvalues -- 0.77818 0.78104 0.78310 0.79732 0.81118 Alpha virt. eigenvalues -- 0.81675 0.82325 0.83075 0.83171 0.83962 Alpha virt. eigenvalues -- 0.84599 0.84925 0.85361 0.86433 0.87135 Alpha virt. eigenvalues -- 0.87826 0.88047 0.88275 0.89489 0.89868 Alpha virt. eigenvalues -- 0.90440 0.91200 0.92367 0.93349 0.94077 Alpha virt. eigenvalues -- 0.94902 0.95813 0.98008 0.99302 1.01054 Alpha virt. eigenvalues -- 1.02155 1.03635 1.04307 1.05227 1.06118 Alpha virt. eigenvalues -- 1.06675 1.07921 1.08734 1.09214 1.09743 Alpha virt. eigenvalues -- 1.10240 1.10933 1.11853 1.12581 1.13275 Alpha virt. eigenvalues -- 1.13684 1.14408 1.15830 1.16655 1.16904 Alpha virt. eigenvalues -- 1.17269 1.17770 1.17876 1.18203 1.18270 Alpha virt. eigenvalues -- 1.18767 1.18969 1.19683 1.20172 1.21175 Alpha virt. eigenvalues -- 1.21598 1.23829 1.25080 1.25695 1.26662 Alpha virt. eigenvalues -- 1.27517 1.28007 1.28703 1.29045 1.30883 Alpha virt. eigenvalues -- 1.31874 1.33162 1.33916 1.34889 1.35615 Alpha virt. eigenvalues -- 1.37831 1.38237 1.40135 1.41886 1.43343 Alpha virt. eigenvalues -- 1.43913 1.44835 1.45740 1.48093 1.51127 Alpha virt. eigenvalues -- 1.52598 1.55842 1.56577 1.57761 1.58955 Alpha virt. eigenvalues -- 1.62442 1.64258 1.65355 1.66323 1.67071 Alpha virt. eigenvalues -- 1.68097 1.68904 1.70144 1.70695 1.72655 Alpha virt. eigenvalues -- 1.76037 1.77984 1.78779 1.81050 1.81692 Alpha virt. eigenvalues -- 1.83081 1.83214 1.83328 1.84006 1.84885 Alpha virt. eigenvalues -- 1.85204 1.85813 1.85949 1.86460 1.86866 Alpha virt. eigenvalues -- 1.87564 1.87922 1.88339 1.88949 1.89396 Alpha virt. eigenvalues -- 1.89765 1.90503 1.91145 1.91935 1.92206 Alpha virt. eigenvalues -- 1.93216 1.93957 1.94566 1.95377 1.95875 Alpha virt. eigenvalues -- 1.96405 1.96597 1.97339 1.97851 1.98925 Alpha virt. eigenvalues -- 1.99462 1.99999 2.00925 2.01680 2.02048 Alpha virt. eigenvalues -- 2.02284 2.03105 2.03782 2.04376 2.05719 Alpha virt. eigenvalues -- 2.06293 2.07250 2.07579 2.08105 2.08495 Alpha virt. eigenvalues -- 2.08972 2.09164 2.10201 2.11872 2.12191 Alpha virt. eigenvalues -- 2.12328 2.13407 2.13632 2.13949 2.14437 Alpha virt. eigenvalues -- 2.14899 2.14940 2.15051 2.15747 2.16259 Alpha virt. eigenvalues -- 2.16723 2.16883 2.17135 2.17261 2.17659 Alpha virt. eigenvalues -- 2.17778 2.18293 2.18521 2.18861 2.19227 Alpha virt. eigenvalues -- 2.20565 2.20932 2.21278 2.22093 2.25191 Alpha virt. eigenvalues -- 2.25984 2.27295 2.29151 2.29708 2.30208 Alpha virt. eigenvalues -- 2.30876 2.31269 2.32120 2.32633 2.32978 Alpha virt. eigenvalues -- 2.33362 2.33724 2.34525 2.35708 2.36033 Alpha virt. eigenvalues -- 2.36663 2.37010 2.37141 2.37656 2.38066 Alpha virt. eigenvalues -- 2.38721 2.39324 2.39421 2.40160 2.41159 Alpha virt. eigenvalues -- 2.41598 2.42626 2.43561 2.44800 2.44900 Alpha virt. eigenvalues -- 2.45854 2.46112 2.46434 2.47013 2.47639 Alpha virt. eigenvalues -- 2.49474 2.49848 2.50550 2.51551 2.52292 Alpha virt. eigenvalues -- 2.52652 2.54898 2.57405 2.58551 2.59534 Alpha virt. eigenvalues -- 2.59873 2.60835 2.61785 2.62573 2.66783 Alpha virt. eigenvalues -- 2.67296 2.69312 2.70707 2.70875 2.71526 Alpha virt. eigenvalues -- 2.73718 2.73869 2.77967 2.78350 2.78864 Alpha virt. eigenvalues -- 2.82167 2.82593 2.83516 2.84787 2.85146 Alpha virt. eigenvalues -- 2.86120 2.87625 2.90123 2.90557 2.90918 Alpha virt. eigenvalues -- 2.91685 2.92163 2.94580 2.95048 2.97251 Alpha virt. eigenvalues -- 2.97426 3.00609 3.01096 3.01690 3.05421 Alpha virt. eigenvalues -- 3.05608 3.06196 3.07194 3.09593 3.10539 Alpha virt. eigenvalues -- 3.13443 3.13858 3.14462 3.14615 3.14821 Alpha virt. eigenvalues -- 3.14897 3.15443 3.16482 3.21298 3.21434 Alpha virt. eigenvalues -- 3.23005 3.24099 3.25608 3.26900 3.27868 Alpha virt. eigenvalues -- 3.29405 3.30829 3.31830 3.32388 3.34162 Alpha virt. eigenvalues -- 3.36564 3.38262 3.38784 3.39712 3.40021 Alpha virt. eigenvalues -- 3.40103 3.40815 3.41403 3.42085 3.44202 Alpha virt. eigenvalues -- 3.49439 3.49669 3.49820 3.50241 3.53503 Alpha virt. eigenvalues -- 3.59378 3.59420 3.63383 3.64146 3.65576 Alpha virt. eigenvalues -- 3.68194 3.69621 3.70643 3.70665 3.77079 Alpha virt. eigenvalues -- 3.78164 3.81772 3.84778 3.85072 3.85502 Alpha virt. eigenvalues -- 3.85936 3.86073 3.86436 3.86572 3.89223 Alpha virt. eigenvalues -- 3.90826 3.91476 3.93049 3.94489 3.96357 Alpha virt. eigenvalues -- 3.96830 3.97198 3.98637 4.00130 4.00428 Alpha virt. eigenvalues -- 4.02813 4.02839 4.03361 4.07328 4.07743 Alpha virt. eigenvalues -- 4.15417 4.18799 4.19155 4.23780 4.24336 Alpha virt. eigenvalues -- 4.25243 4.29872 4.32081 4.32434 4.33145 Alpha virt. eigenvalues -- 4.36018 4.36137 4.40444 4.40658 4.40749 Alpha virt. eigenvalues -- 4.41413 4.41573 4.51881 4.54790 4.55104 Alpha virt. eigenvalues -- 4.57365 4.57569 4.63713 4.67252 4.67472 Alpha virt. eigenvalues -- 4.68952 4.74016 4.74445 4.75359 4.76315 Alpha virt. eigenvalues -- 4.81143 4.84784 4.85316 4.85878 4.86562 Alpha virt. eigenvalues -- 4.86832 4.90897 4.96400 5.07728 5.08116 Alpha virt. eigenvalues -- 5.10858 5.11372 5.14809 5.22274 5.22950 Alpha virt. eigenvalues -- 5.30340 5.30875 5.31339 5.44688 5.45387 Alpha virt. eigenvalues -- 5.52559 5.53521 5.55398 5.63526 5.63942 Alpha virt. eigenvalues -- 5.66254 5.66772 5.68019 5.87312 5.87408 Alpha virt. eigenvalues -- 5.91900 5.94582 6.26380 6.26589 6.32111 Alpha virt. eigenvalues -- 6.89580 7.88666 7.97144 8.09006 8.11807 Alpha virt. eigenvalues -- 8.12692 8.13312 8.14088 8.14210 8.14739 Alpha virt. eigenvalues -- 8.15567 8.15951 8.16720 8.17615 8.18230 Alpha virt. eigenvalues -- 8.19183 8.19775 8.20279 8.20788 8.21697 Alpha virt. eigenvalues -- 8.23185 8.23627 8.24755 8.25672 8.26073 Alpha virt. eigenvalues -- 8.27137 8.27724 8.29621 8.29979 8.30056 Alpha virt. eigenvalues -- 8.30926 8.31590 8.33505 8.33736 8.35661 Alpha virt. eigenvalues -- 8.37944 8.43536 8.47721 9.27038 9.48416 Alpha virt. eigenvalues -- 9.50090 9.52504 9.55051 9.56003 10.81026 Alpha virt. eigenvalues -- 10.82252 10.83643 10.85151 10.86435 10.86820 Alpha virt. eigenvalues -- 10.88175 10.88694 10.89174 10.90149 10.90927 Alpha virt. eigenvalues -- 10.92976 10.95319 11.00620 11.13346 11.16683 Alpha virt. eigenvalues -- 11.22857 11.25366 11.26578 11.26830 11.45106 Alpha virt. eigenvalues -- 22.58516 22.71289 23.28341 23.28978 23.39144 Alpha virt. eigenvalues -- 23.39779 24.25672 24.96165 25.02123 25.02536 Alpha virt. eigenvalues -- 25.08314 25.26616 25.49157 26.61282 32.26059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971362 -0.000507 0.360202 0.060207 -0.001112 -0.000778 2 Cl -0.000507 16.835802 -0.015475 -0.000002 -0.000000 -0.000000 3 Cl 0.360202 -0.015475 16.605743 -0.001509 0.000159 0.000001 4 Cl 0.060207 -0.000002 -0.001509 16.508094 0.370209 -0.047584 5 C -0.001112 -0.000000 0.000159 0.370209 4.804814 0.851121 6 N -0.000778 -0.000000 0.000001 -0.047584 0.851121 6.252888 7 C 0.000178 0.000099 -0.000099 0.002610 -0.002358 -0.000474 8 C -0.000435 -0.000001 0.000166 -0.003359 0.003476 -0.001848 9 C 0.000356 0.000004 -0.000906 0.002432 0.001081 -0.001515 10 C 0.001845 -0.000216 -0.003181 -0.005734 -0.000341 -0.000134 11 C 0.000184 -0.009508 -0.002908 0.002088 -0.000386 0.000030 12 C -0.000265 0.000978 0.001147 -0.006362 0.000301 0.000079 13 H 0.000006 -0.000001 -0.000000 0.000137 -0.000043 -0.000008 14 H 0.000003 -0.000000 0.000001 -0.000204 0.000435 0.000784 15 H 0.000102 0.000000 -0.000007 -0.000153 0.000578 0.000533 16 H 0.000082 -0.000011 0.000253 -0.000059 -0.000076 -0.000005 17 H -0.000235 0.010042 -0.000892 -0.000027 -0.000010 -0.000000 18 H -0.000007 0.000945 0.000019 -0.000288 0.000006 0.000001 19 Al 0.006056 0.465093 0.193922 -0.000720 0.000105 -0.000002 20 Cl 0.011117 -0.015675 -0.016985 -0.000418 0.000444 -0.000011 21 Cl 0.001928 -0.015316 -0.015285 0.000004 0.000000 -0.000000 22 Cl 0.503166 -0.000001 -0.012695 -0.006079 0.003583 -0.001388 23 Cl 0.504119 -0.000007 -0.012858 -0.004676 0.000581 0.000012 7 8 9 10 11 12 1 Al 0.000178 -0.000435 0.000356 0.001845 0.000184 -0.000265 2 Cl 0.000099 -0.000001 0.000004 -0.000216 -0.009508 0.000978 3 Cl -0.000099 0.000166 -0.000906 -0.003181 -0.002908 0.001147 4 Cl 0.002610 -0.003359 0.002432 -0.005734 0.002088 -0.006362 5 C -0.002358 0.003476 0.001081 -0.000341 -0.000386 0.000301 6 N -0.000474 -0.001848 -0.001515 -0.000134 0.000030 0.000079 7 C 4.951396 0.429916 -0.046828 -0.034251 -0.035801 0.456768 8 C 0.429916 5.066305 0.406019 -0.019367 -0.053799 -0.024833 9 C -0.046828 0.406019 5.022700 0.408584 -0.026663 -0.031398 10 C -0.034251 -0.019367 0.408584 5.080434 0.400065 -0.028048 11 C -0.035801 -0.053799 -0.026663 0.400065 5.047329 0.438898 12 C 0.456768 -0.024833 -0.031398 -0.028048 0.438898 4.968265 13 H 0.447954 -0.040786 0.007991 -0.003140 0.009001 -0.041011 14 H -0.039737 0.453933 -0.045478 0.008918 -0.003400 0.008572 15 H 0.008584 -0.043737 0.455000 -0.044549 0.009524 -0.003368 16 H -0.001887 0.006268 -0.030703 0.442221 -0.039588 0.005635 17 H 0.002912 -0.000951 0.003232 -0.030921 0.420459 -0.025570 18 H -0.035086 0.007696 -0.002775 0.008367 -0.041545 0.443762 19 Al -0.000128 0.000047 -0.000198 0.000006 0.000992 0.001081 20 Cl -0.000571 0.000058 -0.000009 -0.000511 -0.000017 0.000986 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000043 0.000000 22 Cl 0.000118 -0.000532 -0.000737 -0.001595 -0.000088 -0.000037 23 Cl 0.000001 0.000002 0.000002 -0.000024 -0.000006 0.000002 13 14 15 16 17 18 1 Al 0.000006 0.000003 0.000102 0.000082 -0.000235 -0.000007 2 Cl -0.000001 -0.000000 0.000000 -0.000011 0.010042 0.000945 3 Cl -0.000000 0.000001 -0.000007 0.000253 -0.000892 0.000019 4 Cl 0.000137 -0.000204 -0.000153 -0.000059 -0.000027 -0.000288 5 C -0.000043 0.000435 0.000578 -0.000076 -0.000010 0.000006 6 N -0.000008 0.000784 0.000533 -0.000005 -0.000000 0.000001 7 C 0.447954 -0.039737 0.008584 -0.001887 0.002912 -0.035086 8 C -0.040786 0.453933 -0.043737 0.006268 -0.000951 0.007696 9 C 0.007991 -0.045478 0.455000 -0.030703 0.003232 -0.002775 10 C -0.003140 0.008918 -0.044549 0.442221 -0.030921 0.008367 11 C 0.009001 -0.003400 0.009524 -0.039588 0.420459 -0.041545 12 C -0.041011 0.008572 -0.003368 0.005635 -0.025570 0.443762 13 H 0.487374 -0.004462 -0.000099 0.000030 -0.000126 -0.004421 14 H -0.004462 0.481832 -0.004419 -0.000107 0.000038 -0.000110 15 H -0.000099 -0.004419 0.484227 -0.003912 -0.000136 0.000025 16 H 0.000030 -0.000107 -0.003912 0.473887 -0.002711 -0.000097 17 H -0.000126 0.000038 -0.000136 -0.002711 0.477071 -0.004065 18 H -0.004421 -0.000110 0.000025 -0.000097 -0.004065 0.488510 19 Al -0.000007 0.000001 -0.000003 0.000037 0.000492 0.000339 20 Cl -0.000018 0.000001 0.000000 -0.000004 -0.000830 0.000608 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000012 0.000000 22 Cl 0.000000 -0.000007 0.000951 0.001117 -0.000027 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.006056 0.011117 0.001928 0.503166 0.504119 2 Cl 0.465093 -0.015675 -0.015316 -0.000001 -0.000007 3 Cl 0.193922 -0.016985 -0.015285 -0.012695 -0.012858 4 Cl -0.000720 -0.000418 0.000004 -0.006079 -0.004676 5 C 0.000105 0.000444 0.000000 0.003583 0.000581 6 N -0.000002 -0.000011 -0.000000 -0.001388 0.000012 7 C -0.000128 -0.000571 -0.000000 0.000118 0.000001 8 C 0.000047 0.000058 0.000000 -0.000532 0.000002 9 C -0.000198 -0.000009 -0.000000 -0.000737 0.000002 10 C 0.000006 -0.000511 0.000011 -0.001595 -0.000024 11 C 0.000992 -0.000017 -0.000043 -0.000088 -0.000006 12 C 0.001081 0.000986 0.000000 -0.000037 0.000002 13 H -0.000007 -0.000018 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000007 -0.000000 15 H -0.000003 0.000000 -0.000000 0.000951 0.000000 16 H 0.000037 -0.000004 0.000001 0.001117 0.000000 17 H 0.000492 -0.000830 0.000012 -0.000027 0.000000 18 H 0.000339 0.000608 0.000000 -0.000000 0.000000 19 Al 10.899052 0.437831 0.469931 0.000062 0.003144 20 Cl 0.437831 16.878842 -0.015840 -0.000018 -0.004098 21 Cl 0.469931 -0.015840 16.835607 -0.000004 -0.001122 22 Cl 0.000062 -0.000018 -0.000004 16.666976 -0.010976 23 Cl 0.003144 -0.004098 -0.001122 -0.010976 16.666007 Mulliken charges: 1 1 Al 0.582427 2 Cl -0.256242 3 Cl -0.078811 4 Cl 0.131392 5 C -0.032567 6 N -0.051702 7 C -0.103316 8 C -0.184236 9 C -0.120191 10 C -0.178442 11 C -0.114815 12 C -0.165583 13 H 0.141625 14 H 0.143408 15 H 0.140859 16 H 0.149627 17 H 0.152242 18 H 0.138116 19 Al 0.522866 20 Cl -0.274882 21 Cl -0.259883 22 Cl -0.141789 23 Cl -0.140103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.582427 2 Cl -0.256242 3 Cl -0.078811 4 Cl 0.131392 5 C -0.032567 6 N -0.051702 7 C 0.038309 8 C -0.040829 9 C 0.020669 10 C -0.028815 11 C 0.037427 12 C -0.027467 19 Al 0.522866 20 Cl -0.274882 21 Cl -0.259883 22 Cl -0.141789 23 Cl -0.140103 Electronic spatial extent (au): = 8233.9938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5106 Y= -1.8230 Z= -1.8346 Tot= 2.9952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.4315 YY= -165.0853 ZZ= -153.5582 XY= -10.8869 XZ= -3.6408 YZ= 8.8339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4065 YY= 3.9397 ZZ= 15.4669 XY= -10.8869 XZ= -3.6408 YZ= 8.8339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.4374 YYY= -40.1686 ZZZ= -4.6983 XYY= 25.9735 XXY= 27.1046 XXZ= -6.3747 XZZ= 1.0208 YZZ= -11.7753 YYZ= 9.1398 XYZ= -11.5799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6513.1985 YYYY= -3684.4671 ZZZZ= -1411.5133 XXXY= -187.1566 XXXZ= 75.2431 YYYX= -7.7963 YYYZ= 98.6051 ZZZX= -25.7200 ZZZY= 19.9374 XXYY= -1751.3865 XXZZ= -1219.9926 YYZZ= -826.1389 XXYZ= 112.8401 YYXZ= -33.1572 ZZXY= -6.9879 N-N= 2.494770380387D+03 E-N=-1.456214590388D+04 KE= 4.024812177254D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26295 LenP2D= 57906. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001234189 0.000709037 0.000378639 2 17 -0.000124344 0.000222314 0.000073827 3 17 0.000650158 0.000381185 0.000086637 4 17 0.000542862 0.000082005 -0.000127766 5 6 -0.000565173 -0.000254598 0.000290496 6 7 -0.000135507 -0.000075617 -0.000252662 7 6 0.000154878 0.000111880 -0.000049780 8 6 -0.000147726 -0.000049370 0.000071367 9 6 0.000086361 -0.000002784 0.000057887 10 6 -0.000142396 -0.000209071 0.000095289 11 6 0.000085532 0.000237169 -0.000174833 12 6 -0.000003458 0.000060748 0.000057524 13 1 0.000030778 0.000060703 -0.000038015 14 1 -0.000000013 0.000011638 0.000055145 15 1 -0.000134956 -0.000081574 0.000132952 16 1 -0.000037859 -0.000052491 0.000114877 17 1 0.000060234 0.000124665 -0.000000572 18 1 0.000133739 0.000127277 -0.000113585 19 13 -0.000271743 0.000126819 0.000514222 20 17 -0.000266818 -0.000091434 -0.000506877 21 17 0.000450034 -0.000297190 0.000090523 22 17 0.000173801 -0.000199427 -0.000028888 23 17 0.000695803 -0.000941883 -0.000726405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234189 RMS 0.000319370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 15 14 16 DE= -3.45D-05 DEPred=-8.69D-05 R= 3.97D-01 Trust test= 3.97D-01 RLast= 2.71D-01 DXMaxT set to 1.78D-01 ITU= 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00004 0.00004 0.00029 0.00057 0.00063 Eigenvalues --- 0.00116 0.00171 0.00184 0.00234 0.00260 Eigenvalues --- 0.00389 0.00677 0.00710 0.01201 0.01584 Eigenvalues --- 0.01587 0.02372 0.02765 0.03249 0.03370 Eigenvalues --- 0.04589 0.05351 0.06475 0.06774 0.06778 Eigenvalues --- 0.06894 0.07043 0.07077 0.07105 0.07620 Eigenvalues --- 0.09509 0.09514 0.09532 0.10472 0.12685 Eigenvalues --- 0.12748 0.16225 0.18242 0.20388 0.22990 Eigenvalues --- 0.26780 0.29747 0.29762 0.30963 0.33741 Eigenvalues --- 0.42369 0.43214 0.43541 0.58680 0.58938 Eigenvalues --- 0.64389 0.66103 0.67267 0.67322 0.76279 Eigenvalues --- 0.99250 1.07742 1.21587 1.21667 1.46730 Eigenvalues --- 1.57562 1.57608 2.89910 RFO step: Lambda=-1.44791659D-04 EMin=-4.29034793D-05 Quartic linear search produced a step of 0.02813. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.217 B after Tr= 0.000451 -0.001081 -0.002365 Rot= 1.000000 0.000097 -0.000843 -0.000499 Ang= 0.11 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.22676 -0.00123 -0.00103 -0.02213 -0.03038 -2.25714 Y1 5.42297 0.00071 0.00195 0.01352 0.01189 5.43486 Z1 -1.30903 0.00038 0.00052 -0.02140 -0.02050 -1.32954 X2 -7.62806 -0.00012 0.00089 -0.01027 -0.00773 -7.63579 Y2 -3.16199 0.00022 0.00059 0.00082 -0.00752 -3.16951 Z2 -1.15092 0.00007 -0.00052 -0.01663 -0.00602 -1.15694 X3 -4.24987 0.00065 0.00036 -0.00515 -0.01113 -4.26100 Y3 2.17797 0.00038 0.00103 -0.00169 -0.00652 2.17145 Z3 -2.73184 0.00009 0.00039 -0.00980 -0.00502 -2.73686 X4 0.87927 0.00054 0.00014 0.01882 0.02190 0.90118 Y4 2.62425 0.00008 0.00055 0.00453 0.00548 2.62973 Z4 3.02352 -0.00013 -0.00024 0.00786 0.00323 3.02675 X5 3.72153 -0.00057 0.00010 0.01585 0.01706 3.73859 Y5 3.73668 -0.00025 0.00031 0.00024 0.00371 3.74039 Z5 2.62682 0.00029 -0.00084 -0.01683 -0.02706 2.59976 X6 5.72886 -0.00014 0.00004 0.01323 0.01314 5.74200 Y6 4.52403 -0.00008 0.00035 0.00126 0.00671 4.53074 Z6 2.37814 -0.00025 -0.00140 -0.03873 -0.05305 2.32508 X7 3.22052 0.00015 -0.00065 -0.02873 -0.02197 3.19855 Y7 -3.85358 0.00011 0.00027 -0.00679 -0.00406 -3.85763 Z7 1.83176 -0.00005 0.00043 0.01608 0.00951 1.84127 X8 4.87944 -0.00015 -0.00038 -0.00535 -0.00211 4.87733 Y8 -2.37731 -0.00005 -0.00001 -0.01780 -0.01393 -2.39124 Z8 0.43352 0.00007 0.00046 0.03113 0.02147 0.45499 X9 4.09170 0.00009 0.00025 0.02073 0.01969 4.11139 Y9 -1.29551 -0.00000 -0.00097 -0.00812 -0.00643 -1.30193 Z9 -1.82455 0.00006 -0.00014 0.02605 0.01687 -1.80769 X10 1.64820 -0.00014 0.00061 0.02324 0.02146 1.66966 Y10 -1.70040 -0.00021 -0.00164 0.01301 0.01144 -1.68896 Z10 -2.68843 0.00010 -0.00075 0.00599 0.00038 -2.68804 X11 -0.00839 0.00009 0.00034 -0.00043 0.00132 -0.00707 Y11 -3.18339 0.00024 -0.00132 0.02489 0.02222 -3.16117 Z11 -1.29278 -0.00017 -0.00076 -0.00875 -0.01125 -1.30403 X12 0.77482 -0.00000 -0.00028 -0.02620 -0.02018 0.75465 Y12 -4.25516 0.00006 -0.00038 0.01456 0.01403 -4.24113 Z12 0.96928 0.00006 -0.00018 -0.00396 -0.00695 0.96233 X13 3.83291 0.00003 -0.00114 -0.04899 -0.03890 3.79401 Y13 -4.68916 0.00006 0.00102 -0.01467 -0.01025 -4.69941 Z13 3.59488 -0.00004 0.00089 0.01989 0.01294 3.60782 X14 6.78422 -0.00000 -0.00067 -0.00748 -0.00367 6.78055 Y14 -2.06160 0.00001 0.00052 -0.03381 -0.02739 -2.08899 Z14 1.10672 0.00006 0.00094 0.04703 0.03459 1.14131 X15 5.38212 -0.00013 0.00045 0.03902 0.03522 5.41734 Y15 -0.13760 -0.00008 -0.00120 -0.01655 -0.01398 -0.15158 Z15 -2.90974 0.00013 -0.00013 0.03789 0.02629 -2.88346 X16 1.03778 -0.00004 0.00110 0.04335 0.03824 1.07602 Y16 -0.86410 -0.00005 -0.00239 0.02064 0.01738 -0.84672 Z16 -4.45246 0.00011 -0.00122 0.00219 -0.00305 -4.45550 X17 -1.91073 0.00006 0.00061 0.00137 0.00254 -1.90818 Y17 -3.51071 0.00012 -0.00183 0.04190 0.03670 -3.47402 Z17 -1.96934 -0.00000 -0.00124 -0.02434 -0.02405 -1.99339 X18 -0.52107 0.00013 -0.00049 -0.04448 -0.03570 -0.55677 Y18 -5.40299 0.00013 -0.00016 0.02312 0.02171 -5.38128 Z18 2.05883 -0.00011 -0.00021 -0.01590 -0.01648 2.04235 X19 -7.16053 -0.00027 0.00073 0.00791 0.00923 -7.15130 Y19 0.48853 0.00013 0.00021 -0.00816 -0.01610 0.47243 Z19 0.35392 0.00051 0.00027 0.00160 0.01147 0.36539 X20 -5.05250 -0.00027 0.00085 0.02696 0.03389 -5.01861 Y20 0.71782 -0.00009 -0.00047 -0.03402 -0.03986 0.67797 Z20 3.74412 -0.00051 0.00013 -0.00849 -0.00239 3.74173 X21 -10.26788 0.00045 0.00061 0.01189 0.01024 -10.25764 Y21 2.95502 -0.00030 0.00002 0.00117 -0.01010 2.94492 Z21 0.09538 0.00009 0.00111 0.03531 0.05078 0.14616 X22 1.10174 0.00017 -0.00061 -0.01778 -0.02948 1.07226 Y22 6.16890 -0.00020 0.00272 0.01532 0.01742 6.18632 Z22 -3.16856 -0.00003 0.00155 -0.01135 -0.01518 -3.18374 X23 -4.05734 0.00070 -0.00182 -0.01582 -0.02268 -4.08002 Y23 7.67732 -0.00094 0.00084 -0.00851 -0.01257 7.66476 Z23 1.28076 -0.00073 0.00091 -0.00045 0.00348 1.28424 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.053055 0.001800 NO RMS Displacement 0.020828 0.001200 NO Predicted change in Energy=-2.810108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.194426 2.876005 -0.703561 2 17 0 -4.040684 -1.677232 -0.612227 3 17 0 -2.254825 1.149082 -1.448283 4 17 0 0.476881 1.391594 1.601689 5 6 0 1.978376 1.979330 1.375733 6 7 0 3.038538 2.397562 1.230382 7 6 0 1.692602 -2.041371 0.974356 8 6 0 2.580969 -1.265391 0.240770 9 6 0 2.175651 -0.688953 -0.956586 10 6 0 0.883548 -0.893759 -1.422451 11 6 0 -0.003740 -1.672817 -0.690063 12 6 0 0.399342 -2.244307 0.509246 13 1 0 2.007702 -2.486822 1.909175 14 1 0 3.588111 -1.105446 0.603953 15 1 0 2.866731 -0.080211 -1.525859 16 1 0 0.569406 -0.448067 -2.357751 17 1 0 -1.009768 -1.838370 -1.054855 18 1 0 -0.294628 -2.847648 1.080767 19 13 0 -3.784307 0.249999 0.193357 20 17 0 -2.655736 0.358765 1.980038 21 17 0 -5.428109 1.558385 0.077346 22 17 0 0.567416 3.273661 -1.684764 23 17 0 -2.159052 4.056015 0.679590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.370428 0.000000 3 Cl 2.159009 3.446206 0.000000 4 Cl 3.211062 5.893006 4.101629 0.000000 5 C 3.897969 7.317890 5.156003 1.628182 0.000000 6 N 4.678357 8.373442 6.062477 2.777035 1.148907 7 C 5.943983 5.959900 5.624087 3.695508 4.050779 8 C 5.683004 6.689059 5.662816 3.652240 3.489910 9 C 4.912267 6.303816 4.821749 3.709349 3.549417 10 C 4.364161 5.051569 3.744763 3.812302 4.157298 11 C 4.702096 4.037696 3.688550 3.856649 4.640525 12 C 5.498054 4.614445 4.731977 3.797265 4.591651 13 H 6.770519 6.602717 6.531574 4.180918 4.497992 14 H 6.358790 7.746260 6.590483 4.112230 3.564090 15 H 5.090028 7.148257 5.267591 4.202279 3.667440 16 H 4.110585 5.080416 3.369614 4.366931 4.670798 17 H 4.731051 3.067301 3.260341 4.438470 5.423245 18 H 6.062481 4.274229 5.119797 4.340249 5.343526 19 Al 3.795768 2.104499 2.417157 4.630806 6.131649 20 Cl 3.958994 3.575361 3.541005 3.320117 4.946353 21 Cl 4.502223 3.587434 3.544686 6.100848 7.531203 22 Cl 2.055474 6.848084 3.540452 3.788290 3.610089 23 Cl 2.058162 6.170856 3.603786 3.859734 4.681405 6 7 8 9 10 6 N 0.000000 7 C 4.645559 0.000000 8 C 3.821770 1.389061 0.000000 9 C 3.879945 2.406431 1.389325 0.000000 10 C 4.744924 2.777817 2.405339 1.388707 0.000000 11 C 5.432453 2.404932 2.777259 2.405986 1.389462 12 C 5.388166 1.389256 2.406212 2.779040 2.406218 13 H 5.037915 1.082405 2.145718 3.387200 3.860221 14 H 3.600765 2.146184 1.082506 2.145645 3.386117 15 H 3.710221 3.387596 2.146460 1.082696 2.146060 16 H 5.202780 3.860457 3.386254 2.145068 1.082642 17 H 6.289213 3.385515 3.860096 3.387877 2.147571 18 H 6.216479 2.147205 3.387948 3.861742 3.387017 19 Al 7.227631 5.988060 6.543347 6.142076 5.070294 20 Cl 6.094541 5.067553 5.752045 5.750111 5.066782 21 Cl 8.585908 8.029159 8.493865 7.996043 6.935374 22 Cl 3.920723 6.048680 5.325887 4.338084 4.187617 23 Cl 5.483500 7.218050 7.139869 6.631851 6.178694 11 12 13 14 15 11 C 0.000000 12 C 1.388314 0.000000 13 H 3.385933 2.146029 0.000000 14 H 3.859764 3.387362 2.471739 0.000000 15 H 3.387412 3.861732 4.281258 2.471355 0.000000 16 H 2.147020 3.387487 4.942861 4.279769 2.470844 17 H 1.082854 2.144011 4.279146 4.942601 4.282548 18 H 2.144920 1.082706 2.473293 4.282322 4.944432 19 Al 4.332474 4.881010 6.631861 7.507221 6.877576 20 Cl 4.276663 4.274659 5.463519 6.559203 6.556040 21 Cl 6.360295 6.971813 8.660865 9.416238 8.605791 22 Cl 5.077725 5.940530 6.940748 5.791322 4.069467 23 Cl 6.272227 6.802092 7.853817 7.725043 6.872472 16 17 18 19 20 16 H 0.000000 17 H 2.474726 0.000000 18 H 4.281116 2.467985 0.000000 19 Al 5.094140 3.690174 4.749818 0.000000 20 Cl 5.465248 4.092333 4.082230 2.116065 0.000000 21 Cl 6.776852 5.686964 6.839050 2.104143 3.570067 22 Cl 3.782086 5.386757 6.772127 5.622042 5.684725 23 Cl 6.079201 6.250834 7.162233 4.166970 3.950636 21 22 23 21 Cl 0.000000 22 Cl 6.480240 0.000000 23 Cl 4.157834 3.692678 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.128043 -1.992141 -0.709778 2 17 0 2.698092 2.723039 -0.651298 3 17 0 1.106137 -0.222586 -1.466960 4 17 0 -1.693181 -0.557805 1.512101 5 6 0 -3.150435 -1.238668 1.259491 6 7 0 -4.179577 -1.722327 1.095390 7 6 0 -3.089934 2.781784 0.768461 8 6 0 -3.909717 1.937983 0.029917 9 6 0 -3.436970 1.359669 -1.141530 10 6 0 -2.146268 1.630269 -1.576699 11 6 0 -1.327709 2.477050 -0.839457 12 6 0 -1.797989 3.050602 0.334123 13 1 0 -3.457410 3.228788 1.683201 14 1 0 -4.915749 1.726758 0.369182 15 1 0 -4.074439 0.698210 -1.714537 16 1 0 -1.779720 1.182956 -2.491940 17 1 0 -0.323071 2.693769 -1.180496 18 1 0 -1.157385 3.706894 0.909587 19 13 0 2.532317 0.802724 0.193581 20 17 0 1.361173 0.667602 1.950822 21 17 0 4.252798 -0.407991 0.154442 22 17 0 -1.578448 -2.515881 -1.728874 23 17 0 1.120150 -3.081130 0.727532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2531103 0.1724755 0.1323545 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2494.1174860328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2494.0959475264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26296 LenP2D= 57893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.46D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.002004 0.000682 -0.000109 Ang= 0.24 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20750700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2630 2316. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2610. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 2376 2013. Error on total polarization charges = 0.01919 SCF Done: E(RwB97XD) = -4031.88255691 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79599-101.75280-101.71376-101.71364-101.69022 Alpha occ. eigenvalues -- -101.68524-101.68397 -56.28853 -56.25075 -14.47202 Alpha occ. eigenvalues -- -10.39855 -10.29278 -10.29246 -10.29239 -10.29190 Alpha occ. eigenvalues -- -10.29175 -10.29150 -9.67938 -9.64039 -9.60093 Alpha occ. eigenvalues -- -9.60075 -9.57771 -9.57274 -9.57144 -7.42693 Alpha occ. eigenvalues -- -7.41705 -7.41629 -7.38310 -7.38061 -7.37900 Alpha occ. eigenvalues -- -7.34414 -7.34398 -7.34037 -7.34013 -7.33987 Alpha occ. eigenvalues -- -7.33973 -7.32055 -7.31732 -7.31687 -7.31566 Alpha occ. eigenvalues -- -7.31438 -7.31218 -7.31197 -7.31086 -7.31068 Alpha occ. eigenvalues -- -4.35623 -4.31781 -2.89868 -2.89449 -2.89300 Alpha occ. eigenvalues -- -2.85925 -2.85616 -2.85594 -1.07876 -1.01938 Alpha occ. eigenvalues -- -0.98505 -0.96467 -0.94596 -0.93719 -0.92574 Alpha occ. eigenvalues -- -0.91137 -0.90814 -0.85196 -0.85185 -0.70197 Alpha occ. eigenvalues -- -0.70175 -0.67999 -0.62121 -0.59036 -0.55914 Alpha occ. eigenvalues -- -0.55170 -0.54567 -0.54417 -0.54017 -0.51577 Alpha occ. eigenvalues -- -0.51281 -0.51141 -0.50789 -0.49823 -0.49406 Alpha occ. eigenvalues -- -0.48424 -0.47124 -0.46818 -0.46503 -0.45226 Alpha occ. eigenvalues -- -0.45026 -0.44301 -0.43577 -0.43210 -0.43142 Alpha occ. eigenvalues -- -0.42900 -0.42864 -0.42704 -0.42462 -0.42243 Alpha occ. eigenvalues -- -0.41471 -0.41120 -0.40087 -0.33927 -0.33905 Alpha virt. eigenvalues -- 0.00024 0.01862 0.04379 0.04826 0.05521 Alpha virt. eigenvalues -- 0.06437 0.07057 0.07279 0.08745 0.10091 Alpha virt. eigenvalues -- 0.10422 0.12230 0.12461 0.14041 0.14785 Alpha virt. eigenvalues -- 0.15387 0.15668 0.17147 0.17551 0.17788 Alpha virt. eigenvalues -- 0.18706 0.19207 0.19390 0.20044 0.20284 Alpha virt. eigenvalues -- 0.20910 0.21657 0.22529 0.22677 0.23746 Alpha virt. eigenvalues -- 0.24000 0.24752 0.25789 0.26085 0.27393 Alpha virt. eigenvalues -- 0.27638 0.27908 0.28750 0.28800 0.29467 Alpha virt. eigenvalues -- 0.29566 0.29876 0.30347 0.30760 0.30818 Alpha virt. eigenvalues -- 0.31243 0.31652 0.32470 0.33637 0.33861 Alpha virt. eigenvalues -- 0.34183 0.34611 0.34752 0.36517 0.37879 Alpha virt. eigenvalues -- 0.38590 0.39253 0.39393 0.40022 0.40297 Alpha virt. eigenvalues -- 0.40484 0.41091 0.41718 0.41869 0.42103 Alpha virt. eigenvalues -- 0.42586 0.42626 0.43111 0.44060 0.44672 Alpha virt. eigenvalues -- 0.44950 0.45736 0.46010 0.46415 0.46745 Alpha virt. eigenvalues -- 0.48367 0.48519 0.48856 0.49040 0.49629 Alpha virt. eigenvalues -- 0.49795 0.50161 0.50440 0.50882 0.50974 Alpha virt. eigenvalues -- 0.51878 0.52125 0.52508 0.53194 0.53444 Alpha virt. eigenvalues -- 0.53518 0.53954 0.54258 0.55050 0.56186 Alpha virt. eigenvalues -- 0.56438 0.57063 0.57379 0.57682 0.58027 Alpha virt. eigenvalues -- 0.58293 0.58714 0.59304 0.59630 0.60900 Alpha virt. eigenvalues -- 0.60987 0.62233 0.62408 0.63061 0.63823 Alpha virt. eigenvalues -- 0.64578 0.65752 0.66172 0.66376 0.66992 Alpha virt. eigenvalues -- 0.67832 0.68357 0.68942 0.69661 0.70477 Alpha virt. eigenvalues -- 0.71654 0.71797 0.72626 0.73039 0.73397 Alpha virt. eigenvalues -- 0.74232 0.75240 0.75454 0.76116 0.76811 Alpha virt. eigenvalues -- 0.77806 0.78170 0.78347 0.79706 0.81154 Alpha virt. eigenvalues -- 0.81689 0.82337 0.83034 0.83091 0.83938 Alpha virt. eigenvalues -- 0.84585 0.84954 0.85338 0.86436 0.87105 Alpha virt. eigenvalues -- 0.87816 0.88022 0.88164 0.89522 0.89839 Alpha virt. eigenvalues -- 0.90488 0.91180 0.92328 0.93369 0.94133 Alpha virt. eigenvalues -- 0.94985 0.95762 0.97969 0.99293 1.01074 Alpha virt. eigenvalues -- 1.02105 1.03594 1.04212 1.05159 1.06063 Alpha virt. eigenvalues -- 1.06624 1.07851 1.08689 1.09224 1.09730 Alpha virt. eigenvalues -- 1.10268 1.10905 1.11848 1.12578 1.13276 Alpha virt. eigenvalues -- 1.13701 1.14354 1.15778 1.16666 1.16870 Alpha virt. eigenvalues -- 1.17298 1.17812 1.17843 1.18166 1.18281 Alpha virt. eigenvalues -- 1.18765 1.18924 1.19687 1.20116 1.21168 Alpha virt. eigenvalues -- 1.21559 1.23867 1.25107 1.25675 1.26631 Alpha virt. eigenvalues -- 1.27607 1.27997 1.28699 1.29051 1.30876 Alpha virt. eigenvalues -- 1.31962 1.33139 1.33899 1.34875 1.35602 Alpha virt. eigenvalues -- 1.37798 1.38194 1.40117 1.41829 1.43309 Alpha virt. eigenvalues -- 1.43871 1.44814 1.45695 1.48055 1.51045 Alpha virt. eigenvalues -- 1.52603 1.55817 1.56550 1.57719 1.58904 Alpha virt. eigenvalues -- 1.62481 1.64209 1.65396 1.66303 1.67112 Alpha virt. eigenvalues -- 1.68184 1.68935 1.70151 1.70751 1.72643 Alpha virt. eigenvalues -- 1.76028 1.78017 1.78719 1.81084 1.81654 Alpha virt. eigenvalues -- 1.83059 1.83209 1.83332 1.84060 1.84907 Alpha virt. eigenvalues -- 1.85247 1.85806 1.85934 1.86495 1.86884 Alpha virt. eigenvalues -- 1.87576 1.87835 1.88363 1.88918 1.89436 Alpha virt. eigenvalues -- 1.89780 1.90515 1.91122 1.91847 1.92161 Alpha virt. eigenvalues -- 1.93195 1.93952 1.94533 1.95348 1.95845 Alpha virt. eigenvalues -- 1.96418 1.96625 1.97334 1.97829 1.98903 Alpha virt. eigenvalues -- 1.99417 1.99975 2.00896 2.01624 2.01991 Alpha virt. eigenvalues -- 2.02288 2.03060 2.03697 2.04364 2.05710 Alpha virt. eigenvalues -- 2.06262 2.07201 2.07474 2.08105 2.08469 Alpha virt. eigenvalues -- 2.09013 2.09176 2.10216 2.11863 2.12201 Alpha virt. eigenvalues -- 2.12328 2.13341 2.13584 2.13914 2.14402 Alpha virt. eigenvalues -- 2.14882 2.14924 2.15049 2.15736 2.16200 Alpha virt. eigenvalues -- 2.16724 2.16884 2.17078 2.17238 2.17590 Alpha virt. eigenvalues -- 2.17694 2.18217 2.18371 2.18803 2.19148 Alpha virt. eigenvalues -- 2.20472 2.20818 2.21166 2.22006 2.25155 Alpha virt. eigenvalues -- 2.25973 2.27298 2.29146 2.29678 2.30293 Alpha virt. eigenvalues -- 2.30864 2.31249 2.32121 2.32634 2.32943 Alpha virt. eigenvalues -- 2.33350 2.33701 2.34552 2.35708 2.36082 Alpha virt. eigenvalues -- 2.36625 2.36972 2.37147 2.37631 2.38031 Alpha virt. eigenvalues -- 2.38702 2.39348 2.39471 2.40154 2.41186 Alpha virt. eigenvalues -- 2.41525 2.42606 2.43523 2.44694 2.44875 Alpha virt. eigenvalues -- 2.45808 2.46051 2.46425 2.47019 2.47569 Alpha virt. eigenvalues -- 2.49431 2.49918 2.50658 2.51585 2.52170 Alpha virt. eigenvalues -- 2.52581 2.54874 2.57341 2.58521 2.59506 Alpha virt. eigenvalues -- 2.59887 2.60839 2.61832 2.62623 2.66772 Alpha virt. eigenvalues -- 2.67356 2.69303 2.70696 2.70897 2.71553 Alpha virt. eigenvalues -- 2.73709 2.73856 2.77959 2.78316 2.78869 Alpha virt. eigenvalues -- 2.82114 2.82607 2.83544 2.84789 2.85154 Alpha virt. eigenvalues -- 2.86109 2.87642 2.90100 2.90527 2.90939 Alpha virt. eigenvalues -- 2.91694 2.92160 2.94538 2.95142 2.97357 Alpha virt. eigenvalues -- 2.97484 3.00639 3.01143 3.01682 3.05514 Alpha virt. eigenvalues -- 3.05658 3.06250 3.07470 3.09677 3.10510 Alpha virt. eigenvalues -- 3.13354 3.13832 3.14410 3.14587 3.14796 Alpha virt. eigenvalues -- 3.14870 3.15422 3.16504 3.21318 3.21476 Alpha virt. eigenvalues -- 3.22989 3.24081 3.25617 3.26843 3.27831 Alpha virt. eigenvalues -- 3.29411 3.30871 3.31834 3.32333 3.34184 Alpha virt. eigenvalues -- 3.36516 3.38253 3.38787 3.39695 3.39991 Alpha virt. eigenvalues -- 3.40068 3.40824 3.41361 3.42057 3.44144 Alpha virt. eigenvalues -- 3.49426 3.49654 3.49804 3.50214 3.53474 Alpha virt. eigenvalues -- 3.59333 3.59343 3.63300 3.64081 3.65558 Alpha virt. eigenvalues -- 3.68152 3.69589 3.70691 3.70749 3.77028 Alpha virt. eigenvalues -- 3.78013 3.81610 3.84697 3.84997 3.85440 Alpha virt. eigenvalues -- 3.85881 3.86044 3.86343 3.86461 3.89137 Alpha virt. eigenvalues -- 3.90761 3.91440 3.92974 3.94457 3.96345 Alpha virt. eigenvalues -- 3.96762 3.97114 3.98635 4.00107 4.00438 Alpha virt. eigenvalues -- 4.02849 4.02872 4.03365 4.07253 4.07687 Alpha virt. eigenvalues -- 4.15376 4.18747 4.19085 4.23709 4.24274 Alpha virt. eigenvalues -- 4.25216 4.29823 4.32021 4.32395 4.33065 Alpha virt. eigenvalues -- 4.35894 4.36039 4.40391 4.40524 4.40701 Alpha virt. eigenvalues -- 4.41332 4.41517 4.51805 4.54821 4.55129 Alpha virt. eigenvalues -- 4.57281 4.57442 4.63640 4.67268 4.67494 Alpha virt. eigenvalues -- 4.68896 4.73949 4.74361 4.75310 4.76224 Alpha virt. eigenvalues -- 4.81130 4.84685 4.85167 4.85769 4.86503 Alpha virt. eigenvalues -- 4.86720 4.90745 4.96243 5.07614 5.07987 Alpha virt. eigenvalues -- 5.10905 5.11415 5.14676 5.22135 5.22806 Alpha virt. eigenvalues -- 5.30191 5.30693 5.31281 5.44544 5.45203 Alpha virt. eigenvalues -- 5.52537 5.53325 5.55261 5.63395 5.63815 Alpha virt. eigenvalues -- 5.66216 5.66771 5.68058 5.87111 5.87210 Alpha virt. eigenvalues -- 5.91771 5.94517 6.26115 6.26356 6.31983 Alpha virt. eigenvalues -- 6.89383 7.88635 7.97290 8.09026 8.11771 Alpha virt. eigenvalues -- 8.12675 8.13323 8.14056 8.14199 8.14745 Alpha virt. eigenvalues -- 8.15562 8.15970 8.16689 8.17583 8.18233 Alpha virt. eigenvalues -- 8.19212 8.19756 8.20279 8.20856 8.21720 Alpha virt. eigenvalues -- 8.23185 8.23591 8.24743 8.25649 8.25997 Alpha virt. eigenvalues -- 8.27126 8.27721 8.29582 8.29971 8.30034 Alpha virt. eigenvalues -- 8.30907 8.31568 8.33463 8.33702 8.35645 Alpha virt. eigenvalues -- 8.37929 8.43565 8.47750 9.26713 9.48380 Alpha virt. eigenvalues -- 9.50060 9.52535 9.54989 9.56033 10.80978 Alpha virt. eigenvalues -- 10.82206 10.83658 10.85193 10.86469 10.86880 Alpha virt. eigenvalues -- 10.88173 10.88700 10.89238 10.90140 10.90929 Alpha virt. eigenvalues -- 10.92985 10.95410 11.00606 11.13348 11.16690 Alpha virt. eigenvalues -- 11.22828 11.25379 11.26572 11.26836 11.45217 Alpha virt. eigenvalues -- 22.58316 22.71298 23.28113 23.28650 23.38807 Alpha virt. eigenvalues -- 23.39453 24.25227 24.96145 25.01932 25.02631 Alpha virt. eigenvalues -- 25.08230 25.26803 25.49122 26.61670 32.26105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971307 -0.000502 0.360528 0.057521 -0.001031 -0.000768 2 Cl -0.000502 16.836077 -0.015471 -0.000001 -0.000000 -0.000000 3 Cl 0.360528 -0.015471 16.605673 -0.001433 0.000161 0.000001 4 Cl 0.057521 -0.000001 -0.001433 16.510772 0.371622 -0.047894 5 C -0.001031 -0.000000 0.000161 0.371622 4.803000 0.851487 6 N -0.000768 -0.000000 0.000001 -0.047894 0.851487 6.254816 7 C 0.000172 0.000097 -0.000111 0.002134 -0.002389 -0.000455 8 C -0.000405 -0.000001 0.000171 -0.003037 0.003444 -0.001837 9 C 0.000317 0.000002 -0.000960 0.002035 0.001181 -0.001586 10 C 0.001809 -0.000188 -0.003305 -0.005327 -0.000387 -0.000169 11 C 0.000164 -0.009424 -0.002799 0.001824 -0.000391 0.000032 12 C -0.000261 0.000898 0.001255 -0.006049 0.000311 0.000080 13 H 0.000006 -0.000001 -0.000001 0.000128 -0.000045 -0.000008 14 H 0.000002 -0.000000 0.000001 -0.000198 0.000458 0.000764 15 H 0.000095 0.000000 -0.000007 -0.000156 0.000582 0.000575 16 H 0.000119 -0.000013 0.000334 -0.000060 -0.000080 -0.000005 17 H -0.000249 0.009975 -0.001066 -0.000031 -0.000009 -0.000000 18 H -0.000007 0.000998 0.000022 -0.000279 0.000006 0.000001 19 Al 0.006071 0.464965 0.193537 -0.000725 0.000104 -0.000002 20 Cl 0.010740 -0.015665 -0.016847 -0.000449 0.000431 -0.000011 21 Cl 0.001986 -0.015306 -0.015239 0.000003 0.000000 -0.000000 22 Cl 0.503318 -0.000001 -0.012716 -0.005850 0.003523 -0.001374 23 Cl 0.504306 -0.000008 -0.012864 -0.004509 0.000567 0.000012 7 8 9 10 11 12 1 Al 0.000172 -0.000405 0.000317 0.001809 0.000164 -0.000261 2 Cl 0.000097 -0.000001 0.000002 -0.000188 -0.009424 0.000898 3 Cl -0.000111 0.000171 -0.000960 -0.003305 -0.002799 0.001255 4 Cl 0.002134 -0.003037 0.002035 -0.005327 0.001824 -0.006049 5 C -0.002389 0.003444 0.001181 -0.000387 -0.000391 0.000311 6 N -0.000455 -0.001837 -0.001586 -0.000169 0.000032 0.000080 7 C 4.952106 0.429556 -0.045978 -0.034524 -0.034843 0.455810 8 C 0.429556 5.065575 0.405336 -0.019426 -0.054215 -0.024391 9 C -0.045978 0.405336 5.024488 0.408823 -0.025807 -0.032171 10 C -0.034524 -0.019426 0.408823 5.076100 0.401198 -0.027795 11 C -0.034843 -0.054215 -0.025807 0.401198 5.047424 0.437465 12 C 0.455810 -0.024391 -0.032171 -0.027795 0.437465 4.971128 13 H 0.447968 -0.040823 0.008001 -0.003137 0.009016 -0.041095 14 H -0.039745 0.453750 -0.045509 0.008936 -0.003399 0.008590 15 H 0.008593 -0.043985 0.454922 -0.044333 0.009540 -0.003371 16 H -0.001910 0.006314 -0.030797 0.442213 -0.039726 0.005721 17 H 0.002862 -0.000921 0.003144 -0.030576 0.419971 -0.025526 18 H -0.035033 0.007724 -0.002796 0.008405 -0.041922 0.443856 19 Al -0.000133 0.000046 -0.000191 -0.000010 0.001086 0.001057 20 Cl -0.000598 0.000052 0.000007 -0.000544 0.000092 0.000795 21 Cl -0.000000 0.000000 -0.000000 0.000011 -0.000042 0.000000 22 Cl 0.000111 -0.000475 -0.000629 -0.001645 -0.000123 -0.000037 23 Cl 0.000001 0.000001 0.000002 -0.000024 -0.000006 0.000002 13 14 15 16 17 18 1 Al 0.000006 0.000002 0.000095 0.000119 -0.000249 -0.000007 2 Cl -0.000001 -0.000000 0.000000 -0.000013 0.009975 0.000998 3 Cl -0.000001 0.000001 -0.000007 0.000334 -0.001066 0.000022 4 Cl 0.000128 -0.000198 -0.000156 -0.000060 -0.000031 -0.000279 5 C -0.000045 0.000458 0.000582 -0.000080 -0.000009 0.000006 6 N -0.000008 0.000764 0.000575 -0.000005 -0.000000 0.000001 7 C 0.447968 -0.039745 0.008593 -0.001910 0.002862 -0.035033 8 C -0.040823 0.453750 -0.043985 0.006314 -0.000921 0.007724 9 C 0.008001 -0.045509 0.454922 -0.030797 0.003144 -0.002796 10 C -0.003137 0.008936 -0.044333 0.442213 -0.030576 0.008405 11 C 0.009016 -0.003399 0.009540 -0.039726 0.419971 -0.041922 12 C -0.041095 0.008590 -0.003371 0.005721 -0.025526 0.443856 13 H 0.487480 -0.004463 -0.000099 0.000030 -0.000124 -0.004417 14 H -0.004463 0.482096 -0.004414 -0.000108 0.000038 -0.000110 15 H -0.000099 -0.004414 0.484335 -0.003922 -0.000137 0.000025 16 H 0.000030 -0.000108 -0.003922 0.474566 -0.002721 -0.000096 17 H -0.000124 0.000038 -0.000137 -0.002721 0.477752 -0.004080 18 H -0.004417 -0.000110 0.000025 -0.000096 -0.004080 0.488687 19 Al -0.000007 0.000001 -0.000003 0.000033 0.000537 0.000368 20 Cl -0.000021 0.000001 0.000000 -0.000005 -0.000864 0.000698 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000010 0.000000 22 Cl 0.000000 -0.000006 0.000858 0.001168 -0.000028 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 19 20 21 22 23 1 Al 0.006071 0.010740 0.001986 0.503318 0.504306 2 Cl 0.464965 -0.015665 -0.015306 -0.000001 -0.000008 3 Cl 0.193537 -0.016847 -0.015239 -0.012716 -0.012864 4 Cl -0.000725 -0.000449 0.000003 -0.005850 -0.004509 5 C 0.000104 0.000431 0.000000 0.003523 0.000567 6 N -0.000002 -0.000011 -0.000000 -0.001374 0.000012 7 C -0.000133 -0.000598 -0.000000 0.000111 0.000001 8 C 0.000046 0.000052 0.000000 -0.000475 0.000001 9 C -0.000191 0.000007 -0.000000 -0.000629 0.000002 10 C -0.000010 -0.000544 0.000011 -0.001645 -0.000024 11 C 0.001086 0.000092 -0.000042 -0.000123 -0.000006 12 C 0.001057 0.000795 0.000000 -0.000037 0.000002 13 H -0.000007 -0.000021 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000006 -0.000000 15 H -0.000003 0.000000 -0.000000 0.000858 0.000000 16 H 0.000033 -0.000005 0.000001 0.001168 0.000001 17 H 0.000537 -0.000864 0.000010 -0.000028 0.000000 18 H 0.000368 0.000698 0.000000 -0.000000 0.000000 19 Al 10.899323 0.438301 0.469847 0.000064 0.003229 20 Cl 0.438301 16.878330 -0.015865 -0.000018 -0.003981 21 Cl 0.469847 -0.015865 16.835694 -0.000004 -0.001213 22 Cl 0.000064 -0.000018 -0.000004 16.666191 -0.010995 23 Cl 0.003229 -0.003981 -0.001213 -0.010995 16.664682 Mulliken charges: 1 1 Al 0.584762 2 Cl -0.256431 3 Cl -0.078864 4 Cl 0.129960 5 C -0.032546 6 N -0.053660 7 C -0.103692 8 C -0.182454 9 C -0.121833 10 C -0.176106 11 C -0.115118 12 C -0.166272 13 H 0.141611 14 H 0.143314 15 H 0.140901 16 H 0.148943 17 H 0.152042 18 H 0.137949 19 Al 0.522500 20 Cl -0.274582 21 Cl -0.259884 22 Cl -0.141335 23 Cl -0.139204 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.584762 2 Cl -0.256431 3 Cl -0.078864 4 Cl 0.129960 5 C -0.032546 6 N -0.053660 7 C 0.037919 8 C -0.039140 9 C 0.019067 10 C -0.027163 11 C 0.036924 12 C -0.028323 19 Al 0.522500 20 Cl -0.274582 21 Cl -0.259884 22 Cl -0.141335 23 Cl -0.139204 Electronic spatial extent (au): = 8235.7322 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4256 Y= -1.8995 Z= -1.8718 Tot= 3.0239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.5358 YY= -164.8957 ZZ= -153.5187 XY= -11.0674 XZ= -3.7374 YZ= 8.9488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5524 YY= 4.0877 ZZ= 15.4647 XY= -11.0674 XZ= -3.7374 YZ= 8.9488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.4960 YYY= -41.0249 ZZZ= -4.6202 XYY= 26.3330 XXY= 27.2622 XXZ= -6.3548 XZZ= 0.9776 YZZ= -12.1636 YYZ= 9.0544 XYZ= -11.2660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6514.2246 YYYY= -3686.4259 ZZZZ= -1412.5754 XXXY= -189.6591 XXXZ= 73.0675 YYYX= -8.6079 YYYZ= 99.6857 ZZZX= -25.9758 ZZZY= 20.0185 XXYY= -1751.3260 XXZZ= -1219.1385 YYZZ= -826.6399 XXYZ= 112.7108 YYXZ= -33.6702 ZZXY= -6.9290 N-N= 2.494095947526D+03 E-N=-1.456081459739D+04 KE= 4.024801712768D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26296 LenP2D= 57893. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001187271 0.000492011 0.000284851 2 17 -0.000080396 0.000347795 0.000115169 3 17 0.000580138 0.000537924 0.000095731 4 17 0.000507394 -0.000036967 -0.000009552 5 6 0.000085330 0.000149545 0.000116597 6 7 -0.000661931 -0.000354827 -0.000101600 7 6 -0.000047375 0.000160178 -0.000272324 8 6 -0.000281552 -0.000092136 0.000051233 9 6 -0.000148425 -0.000100382 0.000046567 10 6 0.000058521 -0.000240935 0.000278461 11 6 0.000256113 0.000217360 -0.000088292 12 6 0.000225328 0.000139216 0.000008707 13 1 -0.000049783 0.000128318 -0.000198270 14 1 -0.000300310 -0.000041332 -0.000059660 15 1 -0.000303443 -0.000218235 0.000225753 16 1 0.000026877 -0.000088878 0.000261124 17 1 0.000369918 0.000101189 0.000149584 18 1 0.000287218 0.000238018 -0.000191652 19 13 -0.000335088 0.000066806 0.000518248 20 17 -0.000308795 -0.000096276 -0.000585490 21 17 0.000557900 -0.000360543 0.000062608 22 17 0.000185909 -0.000160062 -0.000064315 23 17 0.000563722 -0.000787785 -0.000643478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187271 RMS 0.000327550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 15 14 16 17 DE= -2.30D-05 DEPred=-2.81D-05 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.0000D-01 5.1904D-01 Trust test= 8.18D-01 RLast= 1.73D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Linear search step of 0.327 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.89152. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.25714 -0.00119 -0.05746 0.00000 -0.05746 -2.31460 Y1 5.43486 0.00049 0.02249 0.00000 0.02249 5.45735 Z1 -1.32954 0.00028 -0.03878 0.00000 -0.03878 -1.36832 X2 -7.63579 -0.00008 -0.01462 0.00000 -0.01462 -7.65040 Y2 -3.16951 0.00035 -0.01422 0.00000 -0.01422 -3.18373 Z2 -1.15694 0.00012 -0.01139 0.00000 -0.01139 -1.16833 X3 -4.26100 0.00058 -0.02105 0.00000 -0.02105 -4.28205 Y3 2.17145 0.00054 -0.01233 0.00000 -0.01233 2.15912 Z3 -2.73686 0.00010 -0.00950 0.00000 -0.00950 -2.74635 X4 0.90118 0.00051 0.04143 0.00000 0.04143 0.94260 Y4 2.62973 -0.00004 0.01037 0.00000 0.01037 2.64010 Z4 3.02675 -0.00001 0.00612 0.00000 0.00612 3.03287 X5 3.73859 0.00009 0.03226 0.00000 0.03226 3.77085 Y5 3.74039 0.00015 0.00702 0.00000 0.00702 3.74742 Z5 2.59976 0.00012 -0.05119 0.00000 -0.05119 2.54857 X6 5.74200 -0.00066 0.02486 0.00000 0.02486 5.76686 Y6 4.53074 -0.00035 0.01269 0.00000 0.01269 4.54342 Z6 2.32508 -0.00010 -0.10035 0.00000 -0.10035 2.22473 X7 3.19855 -0.00005 -0.04155 0.00000 -0.04155 3.15701 Y7 -3.85763 0.00016 -0.00767 0.00000 -0.00767 -3.86530 Z7 1.84127 -0.00027 0.01798 0.00000 0.01798 1.85925 X8 4.87733 -0.00028 -0.00400 0.00000 -0.00400 4.87333 Y8 -2.39124 -0.00009 -0.02635 0.00000 -0.02635 -2.41760 Z8 0.45499 0.00005 0.04060 0.00000 0.04060 0.49559 X9 4.11139 -0.00015 0.03724 0.00000 0.03724 4.14862 Y9 -1.30193 -0.00010 -0.01216 0.00000 -0.01216 -1.31409 Z9 -1.80769 0.00005 0.03190 0.00000 0.03190 -1.77578 X10 1.66966 0.00006 0.04059 0.00000 0.04059 1.71026 Y10 -1.68896 -0.00024 0.02165 0.00000 0.02165 -1.66731 Z10 -2.68804 0.00028 0.00072 0.00000 0.00072 -2.68732 X11 -0.00707 0.00026 0.00250 0.00000 0.00250 -0.00457 Y11 -3.16117 0.00022 0.04203 0.00000 0.04203 -3.11913 Z11 -1.30403 -0.00009 -0.02127 0.00000 -0.02127 -1.32530 X12 0.75465 0.00023 -0.03817 0.00000 -0.03817 0.71648 Y12 -4.24113 0.00014 0.02654 0.00000 0.02654 -4.21458 Z12 0.96233 0.00001 -0.01314 0.00000 -0.01314 0.94919 X13 3.79401 -0.00005 -0.07358 0.00000 -0.07358 3.72042 Y13 -4.69941 0.00013 -0.01939 0.00000 -0.01939 -4.71880 Z13 3.60782 -0.00020 0.02448 0.00000 0.02448 3.63230 X14 6.78055 -0.00030 -0.00695 0.00000 -0.00695 6.77360 Y14 -2.08899 -0.00004 -0.05180 0.00000 -0.05180 -2.14080 Z14 1.14131 -0.00006 0.06542 0.00000 0.06542 1.20673 X15 5.41734 -0.00030 0.06662 0.00000 0.06662 5.48396 Y15 -0.15158 -0.00022 -0.02644 0.00000 -0.02644 -0.17802 Z15 -2.88346 0.00023 0.04972 0.00000 0.04972 -2.83373 X16 1.07602 0.00003 0.07233 0.00000 0.07233 1.14835 Y16 -0.84672 -0.00009 0.03287 0.00000 0.03287 -0.81385 Z16 -4.45550 0.00026 -0.00576 0.00000 -0.00576 -4.46126 X17 -1.90818 0.00037 0.00481 0.00000 0.00481 -1.90338 Y17 -3.47402 0.00010 0.06941 0.00000 0.06941 -3.40461 Z17 -1.99339 0.00015 -0.04549 0.00000 -0.04549 -2.03887 X18 -0.55677 0.00029 -0.06753 0.00000 -0.06753 -0.62429 Y18 -5.38128 0.00024 0.04107 0.00000 0.04107 -5.34020 Z18 2.04235 -0.00019 -0.03117 0.00000 -0.03117 2.01118 X19 -7.15130 -0.00034 0.01745 0.00000 0.01745 -7.13385 Y19 0.47243 0.00007 -0.03045 0.00000 -0.03045 0.44197 Z19 0.36539 0.00052 0.02170 0.00000 0.02170 0.38709 X20 -5.01861 -0.00031 0.06410 0.00000 0.06410 -4.95451 Y20 0.67797 -0.00010 -0.07539 0.00000 -0.07539 0.60258 Z20 3.74173 -0.00059 -0.00452 0.00000 -0.00452 3.73721 X21 -10.25764 0.00056 0.01937 0.00000 0.01937 -10.23826 Y21 2.94492 -0.00036 -0.01911 0.00000 -0.01911 2.92581 Z21 0.14616 0.00006 0.09605 0.00000 0.09605 0.24221 X22 1.07226 0.00019 -0.05576 0.00000 -0.05576 1.01650 Y22 6.18632 -0.00016 0.03295 0.00000 0.03295 6.21928 Z22 -3.18374 -0.00006 -0.02872 0.00000 -0.02872 -3.21246 X23 -4.08002 0.00056 -0.04289 0.00000 -0.04289 -4.12291 Y23 7.66476 -0.00079 -0.02377 0.00000 -0.02377 7.64099 Z23 1.28424 -0.00064 0.00658 0.00000 0.00658 1.29082 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.100354 0.001800 NO RMS Displacement 0.039397 0.001200 NO Predicted change in Energy=-1.667908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.224832 2.887907 -0.724085 2 17 0 -4.048419 -1.684758 -0.618256 3 17 0 -2.265963 1.142559 -1.453308 4 17 0 0.498803 1.397083 1.604926 5 6 0 1.995448 1.983047 1.348643 6 7 0 3.051693 2.404275 1.177277 7 6 0 1.670615 -2.045430 0.983873 8 6 0 2.578853 -1.279337 0.262257 9 6 0 2.195357 -0.695386 -0.939703 10 6 0 0.905029 -0.882305 -1.422068 11 6 0 -0.002420 -1.650575 -0.701320 12 6 0 0.379144 -2.230262 0.502292 13 1 0 1.968764 -2.497083 1.922130 14 1 0 3.584433 -1.132860 0.638572 15 1 0 2.901985 -0.094204 -1.499547 16 1 0 0.607682 -0.430673 -2.360800 17 1 0 -1.007225 -1.801640 -1.078926 18 1 0 -0.330363 -2.825915 1.064273 19 13 0 -3.775072 0.233883 0.204839 20 17 0 -2.621814 0.318870 1.977649 21 17 0 -5.417856 1.548273 0.128173 22 17 0 0.537908 3.291099 -1.699962 23 17 0 -2.181749 4.043436 0.683073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.375231 0.000000 3 Cl 2.159158 3.445022 0.000000 4 Cl 3.258492 5.926003 4.130558 0.000000 5 C 3.935121 7.338243 5.168847 1.627568 0.000000 6 N 4.705076 8.387831 6.065424 2.777510 1.149980 7 C 5.969804 5.950147 5.621368 3.689139 4.057980 8 C 5.727723 6.697791 5.681636 3.645900 3.487656 9 C 4.958243 6.329844 4.852341 3.705652 3.528526 10 C 4.386112 5.081996 3.762477 3.810947 4.132323 11 C 4.700279 4.046996 3.672970 3.854635 4.625692 12 C 5.502035 4.599621 4.711357 3.793118 4.591374 13 H 6.797031 6.581787 6.524836 4.174438 4.516765 14 H 6.415016 7.755297 6.616693 4.105553 3.569027 15 H 5.150238 7.184334 5.314077 4.199640 3.639914 16 H 4.129154 5.127227 3.399475 4.368011 4.638093 17 H 4.707984 3.078107 3.223801 4.438807 5.406754 18 H 6.053599 4.237580 5.082671 4.337457 5.349427 19 Al 3.796113 2.105561 2.419206 4.645351 6.137325 20 Cl 3.981317 3.576094 3.546345 3.322607 4.948155 21 Cl 4.483572 3.589568 3.549664 6.100042 7.525666 22 Cl 2.054787 6.853002 3.541011 3.809345 3.623454 23 Cl 2.056948 6.163613 3.603652 3.877933 4.705015 6 7 8 9 10 6 N 0.000000 7 C 4.663117 0.000000 8 C 3.824897 1.390153 0.000000 9 C 3.850041 2.407928 1.390242 0.000000 10 C 4.708117 2.779845 2.407545 1.390166 0.000000 11 C 5.412812 2.407246 2.780156 2.408201 1.390388 12 C 5.392314 1.390676 2.408443 2.780975 2.407634 13 H 5.074530 1.083147 2.147160 3.389328 3.862991 14 H 3.617367 2.148189 1.083632 2.147525 3.389428 15 H 3.664724 3.389828 2.147768 1.083591 2.148241 16 H 5.150544 3.863173 3.389125 2.147161 1.083330 17 H 6.265380 3.389011 3.864133 3.391122 2.149334 18 H 6.229442 2.149310 3.390969 3.864496 3.389056 19 Al 7.229174 5.954635 6.531883 6.149759 5.078981 20 Cl 6.097392 5.000246 5.704715 5.722307 5.043760 21 Cl 8.577098 7.993331 8.482966 8.008456 6.949088 22 Cl 3.922254 6.079848 5.376304 4.383743 4.198726 23 Cl 5.506360 7.211483 7.153484 6.651985 6.182454 11 12 13 14 15 11 C 0.000000 12 C 1.389356 0.000000 13 H 3.388898 2.148028 0.000000 14 H 3.863787 3.390684 2.473664 0.000000 15 H 3.390431 3.864560 4.283994 2.473074 0.000000 16 H 2.148082 3.389401 4.946320 4.283730 2.473620 17 H 1.083992 2.146156 4.283279 4.947766 4.286511 18 H 2.146227 1.083524 2.475890 4.286406 4.948079 19 Al 4.313376 4.839215 6.587785 7.497895 6.898961 20 Cl 4.232826 4.204819 5.385729 6.512922 6.540175 21 Cl 6.344102 6.929826 8.610769 9.406922 8.635216 22 Cl 5.070442 5.946474 6.976386 5.858453 4.133922 23 Cl 6.252022 6.778654 7.844770 7.748864 6.908564 16 17 18 19 20 16 H 0.000000 17 H 2.476019 0.000000 18 H 4.283483 2.469935 0.000000 19 Al 5.121784 3.667750 4.686898 0.000000 20 Cl 5.460182 4.055381 3.996833 2.116620 0.000000 21 Cl 6.813098 5.668569 6.774392 2.105288 3.570692 22 Cl 3.780630 5.358089 6.768511 5.619309 5.687074 23 Cl 6.088000 6.216837 7.124670 4.156932 3.967616 21 22 23 21 Cl 0.000000 22 Cl 6.469207 0.000000 23 Cl 4.123850 3.693427 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.151914 -2.012076 -0.715094 2 17 0 2.710541 2.715033 -0.683762 3 17 0 1.112223 -0.232950 -1.473038 4 17 0 -1.713362 -0.552597 1.522859 5 6 0 -3.167487 -1.230239 1.248445 6 7 0 -4.193542 -1.715867 1.064517 7 6 0 -3.059876 2.797438 0.765290 8 6 0 -3.904374 1.959578 0.046028 9 6 0 -3.457217 1.362611 -1.127197 10 6 0 -2.167181 1.608130 -1.583364 11 6 0 -1.323570 2.448091 -0.865057 12 6 0 -1.768602 3.040962 0.310001 13 1 0 -3.407486 3.259329 1.681278 14 1 0 -4.909692 1.767447 0.401951 15 1 0 -4.114008 0.705652 -1.685050 16 1 0 -1.820360 1.146200 -2.499846 17 1 0 -0.319250 2.644718 -1.222433 18 1 0 -1.108685 3.692632 0.870233 19 13 0 2.523800 0.809500 0.192285 20 17 0 1.330910 0.712219 1.938031 21 17 0 4.239240 -0.410942 0.197350 22 17 0 -1.559131 -2.544061 -1.720811 23 17 0 1.134864 -3.068518 0.750776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2524805 0.1725154 0.1323002 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2492.6073720172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2492.5857881753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26308 LenP2D= 57893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.53D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 0.003816 0.001294 -0.000235 Ang= 0.46 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2636 2605. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2634 2590. Error on total polarization charges = 0.01920 SCF Done: E(RwB97XD) = -4031.88256069 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79412-101.75294-101.71405-101.71404-101.68999 Alpha occ. eigenvalues -- -101.68528-101.68403 -56.28858 -56.25103 -14.47120 Alpha occ. eigenvalues -- -10.39794 -10.29316 -10.29284 -10.29279 -10.29228 Alpha occ. eigenvalues -- -10.29215 -10.29190 -9.67754 -9.64051 -9.60120 Alpha occ. eigenvalues -- -9.60116 -9.57747 -9.57275 -9.57148 -7.42510 Alpha occ. eigenvalues -- -7.41517 -7.41447 -7.38322 -7.38073 -7.37913 Alpha occ. eigenvalues -- -7.34441 -7.34439 -7.34064 -7.34055 -7.34014 Alpha occ. eigenvalues -- -7.34014 -7.32031 -7.31707 -7.31662 -7.31568 Alpha occ. eigenvalues -- -7.31442 -7.31219 -7.31199 -7.31090 -7.31072 Alpha occ. eigenvalues -- -4.35633 -4.31803 -2.89879 -2.89458 -2.89309 Alpha occ. eigenvalues -- -2.85947 -2.85637 -2.85616 -1.07740 -1.01791 Alpha occ. eigenvalues -- -0.98508 -0.96404 -0.94629 -0.93754 -0.92555 Alpha occ. eigenvalues -- -0.91118 -0.90810 -0.85167 -0.85140 -0.70172 Alpha occ. eigenvalues -- -0.70146 -0.67842 -0.62074 -0.59021 -0.55840 Alpha occ. eigenvalues -- -0.55169 -0.54478 -0.54298 -0.53978 -0.51599 Alpha occ. eigenvalues -- -0.51268 -0.51114 -0.50790 -0.49760 -0.49392 Alpha occ. eigenvalues -- -0.48436 -0.47111 -0.46795 -0.46470 -0.45226 Alpha occ. eigenvalues -- -0.45063 -0.44315 -0.43576 -0.43145 -0.43078 Alpha occ. eigenvalues -- -0.42881 -0.42805 -0.42675 -0.42442 -0.42234 Alpha occ. eigenvalues -- -0.41458 -0.41122 -0.40081 -0.33897 -0.33884 Alpha virt. eigenvalues -- 0.00118 0.01688 0.04426 0.04806 0.05558 Alpha virt. eigenvalues -- 0.06399 0.07128 0.07333 0.08758 0.10076 Alpha virt. eigenvalues -- 0.10431 0.12205 0.12456 0.14053 0.14821 Alpha virt. eigenvalues -- 0.15390 0.15634 0.17166 0.17532 0.17785 Alpha virt. eigenvalues -- 0.18723 0.19196 0.19336 0.20047 0.20326 Alpha virt. eigenvalues -- 0.20864 0.21658 0.22547 0.22679 0.23791 Alpha virt. eigenvalues -- 0.23988 0.24749 0.25807 0.26139 0.27334 Alpha virt. eigenvalues -- 0.27656 0.27898 0.28728 0.28834 0.29468 Alpha virt. eigenvalues -- 0.29586 0.29895 0.30326 0.30712 0.30772 Alpha virt. eigenvalues -- 0.31252 0.31653 0.32429 0.33554 0.33913 Alpha virt. eigenvalues -- 0.34105 0.34618 0.34727 0.36494 0.37864 Alpha virt. eigenvalues -- 0.38550 0.39277 0.39457 0.39998 0.40289 Alpha virt. eigenvalues -- 0.40481 0.41082 0.41658 0.41810 0.42113 Alpha virt. eigenvalues -- 0.42545 0.42629 0.43114 0.44080 0.44640 Alpha virt. eigenvalues -- 0.44993 0.45712 0.46008 0.46380 0.46764 Alpha virt. eigenvalues -- 0.48277 0.48464 0.48807 0.49138 0.49556 Alpha virt. eigenvalues -- 0.49862 0.50074 0.50554 0.50935 0.51032 Alpha virt. eigenvalues -- 0.51825 0.52124 0.52509 0.53215 0.53358 Alpha virt. eigenvalues -- 0.53536 0.53797 0.54310 0.55019 0.56019 Alpha virt. eigenvalues -- 0.56334 0.57108 0.57391 0.57622 0.58095 Alpha virt. eigenvalues -- 0.58180 0.58656 0.59292 0.59746 0.60896 Alpha virt. eigenvalues -- 0.60991 0.62204 0.62330 0.62998 0.63840 Alpha virt. eigenvalues -- 0.64428 0.65663 0.66175 0.66473 0.67050 Alpha virt. eigenvalues -- 0.67741 0.68334 0.68841 0.69621 0.70592 Alpha virt. eigenvalues -- 0.71517 0.71761 0.72593 0.72978 0.73434 Alpha virt. eigenvalues -- 0.74184 0.75289 0.75424 0.76037 0.76687 Alpha virt. eigenvalues -- 0.77767 0.78235 0.78468 0.79656 0.81202 Alpha virt. eigenvalues -- 0.81699 0.82349 0.82917 0.82964 0.83881 Alpha virt. eigenvalues -- 0.84543 0.84978 0.85310 0.86437 0.87031 Alpha virt. eigenvalues -- 0.87762 0.87869 0.88115 0.89575 0.89786 Alpha virt. eigenvalues -- 0.90577 0.91156 0.92270 0.93394 0.94251 Alpha virt. eigenvalues -- 0.95127 0.95669 0.97902 0.99263 1.01105 Alpha virt. eigenvalues -- 1.02000 1.03492 1.04053 1.05002 1.05882 Alpha virt. eigenvalues -- 1.06582 1.07702 1.08588 1.09233 1.09699 Alpha virt. eigenvalues -- 1.10325 1.10846 1.11818 1.12566 1.13274 Alpha virt. eigenvalues -- 1.13734 1.14254 1.15655 1.16647 1.16798 Alpha virt. eigenvalues -- 1.17320 1.17731 1.17878 1.18057 1.18325 Alpha virt. eigenvalues -- 1.18733 1.18821 1.19687 1.20061 1.21140 Alpha virt. eigenvalues -- 1.21488 1.23922 1.25176 1.25649 1.26557 Alpha virt. eigenvalues -- 1.27733 1.27977 1.28669 1.29037 1.30858 Alpha virt. eigenvalues -- 1.32096 1.33092 1.33869 1.34839 1.35571 Alpha virt. eigenvalues -- 1.37707 1.38092 1.40065 1.41710 1.43211 Alpha virt. eigenvalues -- 1.43754 1.44754 1.45595 1.47969 1.50869 Alpha virt. eigenvalues -- 1.52618 1.55751 1.56484 1.57618 1.58790 Alpha virt. eigenvalues -- 1.62542 1.64105 1.65480 1.66265 1.67230 Alpha virt. eigenvalues -- 1.68378 1.68996 1.70135 1.70858 1.72578 Alpha virt. eigenvalues -- 1.76000 1.78072 1.78621 1.81118 1.81611 Alpha virt. eigenvalues -- 1.82997 1.83175 1.83368 1.84128 1.84985 Alpha virt. eigenvalues -- 1.85293 1.85750 1.85916 1.86555 1.86914 Alpha virt. eigenvalues -- 1.87596 1.87631 1.88432 1.88856 1.89571 Alpha virt. eigenvalues -- 1.89818 1.90513 1.91083 1.91678 1.92082 Alpha virt. eigenvalues -- 1.93170 1.93949 1.94471 1.95273 1.95798 Alpha virt. eigenvalues -- 1.96448 1.96694 1.97320 1.97787 1.98854 Alpha virt. eigenvalues -- 1.99340 1.99930 2.00807 2.01513 2.01877 Alpha virt. eigenvalues -- 2.02301 2.02964 2.03532 2.04353 2.05683 Alpha virt. eigenvalues -- 2.06196 2.07054 2.07265 2.08082 2.08438 Alpha virt. eigenvalues -- 2.09072 2.09225 2.10234 2.11821 2.12195 Alpha virt. eigenvalues -- 2.12345 2.13155 2.13528 2.13847 2.14343 Alpha virt. eigenvalues -- 2.14836 2.14901 2.15052 2.15693 2.15921 Alpha virt. eigenvalues -- 2.16677 2.16861 2.16969 2.17211 2.17398 Alpha virt. eigenvalues -- 2.17744 2.18105 2.18293 2.18753 2.19013 Alpha virt. eigenvalues -- 2.20267 2.20670 2.20979 2.21861 2.25083 Alpha virt. eigenvalues -- 2.25942 2.27303 2.29126 2.29624 2.30370 Alpha virt. eigenvalues -- 2.30842 2.31222 2.32118 2.32622 2.32880 Alpha virt. eigenvalues -- 2.33332 2.33654 2.34591 2.35699 2.36150 Alpha virt. eigenvalues -- 2.36534 2.36850 2.37135 2.37576 2.37933 Alpha virt. eigenvalues -- 2.38649 2.39371 2.39575 2.40096 2.41174 Alpha virt. eigenvalues -- 2.41458 2.42562 2.43433 2.44482 2.44834 Alpha virt. eigenvalues -- 2.45674 2.45900 2.46393 2.46979 2.47425 Alpha virt. eigenvalues -- 2.49302 2.50009 2.50885 2.51554 2.52010 Alpha virt. eigenvalues -- 2.52446 2.54772 2.57268 2.58428 2.59409 Alpha virt. eigenvalues -- 2.59884 2.60800 2.61866 2.62670 2.66736 Alpha virt. eigenvalues -- 2.67437 2.69265 2.70638 2.70928 2.71603 Alpha virt. eigenvalues -- 2.73668 2.73837 2.77948 2.78238 2.78868 Alpha virt. eigenvalues -- 2.81958 2.82622 2.83567 2.84790 2.85171 Alpha virt. eigenvalues -- 2.86081 2.87648 2.90044 2.90457 2.90960 Alpha virt. eigenvalues -- 2.91685 2.92129 2.94405 2.95253 2.97510 Alpha virt. eigenvalues -- 2.97545 3.00700 3.01232 3.01660 3.05633 Alpha virt. eigenvalues -- 3.05714 3.06295 3.07927 3.09844 3.10438 Alpha virt. eigenvalues -- 3.13121 3.13749 3.14282 3.14509 3.14722 Alpha virt. eigenvalues -- 3.14787 3.15346 3.16532 3.21362 3.21575 Alpha virt. eigenvalues -- 3.22968 3.24040 3.25612 3.26691 3.27705 Alpha virt. eigenvalues -- 3.29416 3.30961 3.31836 3.32229 3.34214 Alpha virt. eigenvalues -- 3.36406 3.38217 3.38787 3.39645 3.39921 Alpha virt. eigenvalues -- 3.39979 3.40841 3.41249 3.41992 3.44015 Alpha virt. eigenvalues -- 3.49380 3.49623 3.49761 3.50141 3.53395 Alpha virt. eigenvalues -- 3.59143 3.59205 3.63077 3.63920 3.65477 Alpha virt. eigenvalues -- 3.68021 3.69498 3.70713 3.70859 3.76890 Alpha virt. eigenvalues -- 3.77732 3.81293 3.84484 3.84798 3.85280 Alpha virt. eigenvalues -- 3.85742 3.85931 3.86101 3.86187 3.88899 Alpha virt. eigenvalues -- 3.90611 3.91331 3.92826 3.94378 3.96225 Alpha virt. eigenvalues -- 3.96647 3.96889 3.98598 4.00043 4.00440 Alpha virt. eigenvalues -- 4.02898 4.02916 4.03351 4.07059 4.07529 Alpha virt. eigenvalues -- 4.15265 4.18597 4.18909 4.23511 4.24113 Alpha virt. eigenvalues -- 4.25121 4.29694 4.31864 4.32276 4.32856 Alpha virt. eigenvalues -- 4.35572 4.35769 4.40131 4.40273 4.40572 Alpha virt. eigenvalues -- 4.41117 4.41361 4.51540 4.54807 4.55127 Alpha virt. eigenvalues -- 4.57031 4.57125 4.63449 4.67247 4.67495 Alpha virt. eigenvalues -- 4.68750 4.73760 4.74145 4.75173 4.76006 Alpha virt. eigenvalues -- 4.81079 4.84403 4.84795 4.85482 4.86298 Alpha virt. eigenvalues -- 4.86478 4.90344 4.95828 5.07302 5.07648 Alpha virt. eigenvalues -- 5.10935 5.11454 5.14324 5.21765 5.22426 Alpha virt. eigenvalues -- 5.29783 5.30234 5.31138 5.44148 5.44733 Alpha virt. eigenvalues -- 5.52408 5.52809 5.54896 5.63051 5.63473 Alpha virt. eigenvalues -- 5.66049 5.66677 5.68132 5.86575 5.86691 Alpha virt. eigenvalues -- 5.91422 5.94184 6.25421 6.25734 6.31644 Alpha virt. eigenvalues -- 6.88857 7.88447 7.97458 8.09067 8.11710 Alpha virt. eigenvalues -- 8.12647 8.13332 8.13998 8.14186 8.14757 Alpha virt. eigenvalues -- 8.15559 8.16000 8.16630 8.17509 8.18237 Alpha virt. eigenvalues -- 8.19256 8.19725 8.20261 8.20979 8.21775 Alpha virt. eigenvalues -- 8.23183 8.23527 8.24720 8.25578 8.25883 Alpha virt. eigenvalues -- 8.27111 8.27718 8.29504 8.29956 8.29991 Alpha virt. eigenvalues -- 8.30872 8.31533 8.33373 8.33651 8.35604 Alpha virt. eigenvalues -- 8.37900 8.43603 8.47746 9.26158 9.48298 Alpha virt. eigenvalues -- 9.49995 9.52583 9.54865 9.56080 10.80887 Alpha virt. eigenvalues -- 10.82132 10.83683 10.85255 10.86522 10.86988 Alpha virt. eigenvalues -- 10.88187 10.88705 10.89348 10.90112 10.90943 Alpha virt. eigenvalues -- 10.92999 10.95584 11.00566 11.13326 11.16684 Alpha virt. eigenvalues -- 11.22759 11.25379 11.26529 11.26835 11.45388 Alpha virt. eigenvalues -- 22.57893 22.71303 23.27466 23.27835 23.37919 Alpha virt. eigenvalues -- 23.38576 24.24046 24.96111 25.01540 25.02838 Alpha virt. eigenvalues -- 25.08063 25.27087 25.49044 26.61951 32.26102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971216 -0.000491 0.360923 0.052819 -0.000933 -0.000743 2 Cl -0.000491 16.836795 -0.015467 -0.000001 -0.000000 -0.000000 3 Cl 0.360923 -0.015467 16.606323 -0.001294 0.000164 0.000001 4 Cl 0.052819 -0.000001 -0.001294 16.515118 0.374068 -0.048391 5 C -0.000933 -0.000000 0.000164 0.374068 4.799447 0.851719 6 N -0.000743 -0.000000 0.000001 -0.048391 0.851719 6.259606 7 C 0.000161 0.000093 -0.000138 0.001193 -0.002441 -0.000413 8 C -0.000352 0.000000 0.000184 -0.002348 0.003381 -0.001817 9 C 0.000255 -0.000001 -0.001074 0.001195 0.001327 -0.001704 10 C 0.001726 -0.000137 -0.003412 -0.004497 -0.000470 -0.000241 11 C 0.000140 -0.009229 -0.002613 0.001300 -0.000401 0.000036 12 C -0.000249 0.000731 0.001482 -0.005457 0.000331 0.000080 13 H 0.000006 -0.000001 -0.000001 0.000108 -0.000049 -0.000008 14 H 0.000002 -0.000000 0.000001 -0.000183 0.000505 0.000722 15 H 0.000082 0.000000 -0.000007 -0.000159 0.000575 0.000661 16 H 0.000179 -0.000016 0.000463 -0.000062 -0.000086 -0.000005 17 H -0.000278 0.009830 -0.001456 -0.000042 -0.000009 -0.000000 18 H -0.000006 0.001100 0.000030 -0.000263 0.000005 0.000001 19 Al 0.006063 0.464610 0.192706 -0.000725 0.000103 -0.000001 20 Cl 0.010013 -0.015623 -0.016531 -0.000475 0.000415 -0.000010 21 Cl 0.002091 -0.015272 -0.015124 0.000003 0.000000 -0.000000 22 Cl 0.503633 -0.000001 -0.012752 -0.005417 0.003368 -0.001335 23 Cl 0.504635 -0.000008 -0.012890 -0.004201 0.000533 0.000013 7 8 9 10 11 12 1 Al 0.000161 -0.000352 0.000255 0.001726 0.000140 -0.000249 2 Cl 0.000093 0.000000 -0.000001 -0.000137 -0.009229 0.000731 3 Cl -0.000138 0.000184 -0.001074 -0.003412 -0.002613 0.001482 4 Cl 0.001193 -0.002348 0.001195 -0.004497 0.001300 -0.005457 5 C -0.002441 0.003381 0.001327 -0.000470 -0.000401 0.000331 6 N -0.000413 -0.001817 -0.001704 -0.000241 0.000036 0.000080 7 C 4.953584 0.428980 -0.044285 -0.035044 -0.032957 0.453915 8 C 0.428980 5.064381 0.404034 -0.019595 -0.055095 -0.023565 9 C -0.044285 0.404034 5.027702 0.409725 -0.024097 -0.033664 10 C -0.035044 -0.019595 0.409725 5.066670 0.403249 -0.027499 11 C -0.032957 -0.055095 -0.024097 0.403249 5.050038 0.433972 12 C 0.453915 -0.023565 -0.033664 -0.027499 0.433972 4.976111 13 H 0.447940 -0.040897 0.008024 -0.003132 0.009046 -0.041276 14 H -0.039750 0.453315 -0.045513 0.008950 -0.003385 0.008615 15 H 0.008575 -0.044331 0.454594 -0.043843 0.009537 -0.003358 16 H -0.001946 0.006382 -0.030919 0.442081 -0.039908 0.005866 17 H 0.002807 -0.000900 0.003082 -0.029898 0.419530 -0.026084 18 H -0.034914 0.007764 -0.002833 0.008465 -0.042573 0.443922 19 Al -0.000150 0.000046 -0.000181 -0.000024 0.001246 0.001022 20 Cl -0.000693 0.000054 0.000025 -0.000566 0.000170 0.000510 21 Cl -0.000001 0.000000 -0.000000 0.000011 -0.000038 -0.000000 22 Cl 0.000100 -0.000375 -0.000413 -0.001766 -0.000178 -0.000039 23 Cl 0.000001 0.000001 0.000001 -0.000025 -0.000005 0.000002 13 14 15 16 17 18 1 Al 0.000006 0.000002 0.000082 0.000179 -0.000278 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000016 0.009830 0.001100 3 Cl -0.000001 0.000001 -0.000007 0.000463 -0.001456 0.000030 4 Cl 0.000108 -0.000183 -0.000159 -0.000062 -0.000042 -0.000263 5 C -0.000049 0.000505 0.000575 -0.000086 -0.000009 0.000005 6 N -0.000008 0.000722 0.000661 -0.000005 -0.000000 0.000001 7 C 0.447940 -0.039750 0.008575 -0.001946 0.002807 -0.034914 8 C -0.040897 0.453315 -0.044331 0.006382 -0.000900 0.007764 9 C 0.008024 -0.045513 0.454594 -0.030919 0.003082 -0.002833 10 C -0.003132 0.008950 -0.043843 0.442081 -0.029898 0.008465 11 C 0.009046 -0.003385 0.009537 -0.039908 0.419530 -0.042573 12 C -0.041276 0.008615 -0.003358 0.005866 -0.026084 0.443922 13 H 0.487752 -0.004461 -0.000100 0.000029 -0.000121 -0.004401 14 H -0.004461 0.482637 -0.004400 -0.000109 0.000038 -0.000109 15 H -0.000100 -0.004400 0.484582 -0.003933 -0.000138 0.000025 16 H 0.000029 -0.000109 -0.003933 0.476214 -0.002750 -0.000094 17 H -0.000121 0.000038 -0.000138 -0.002750 0.479059 -0.004098 18 H -0.004401 -0.000109 0.000025 -0.000094 -0.004098 0.489196 19 Al -0.000008 0.000001 -0.000003 0.000027 0.000624 0.000428 20 Cl -0.000028 0.000001 0.000001 -0.000005 -0.000945 0.000916 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000006 0.000000 22 Cl 0.000000 -0.000005 0.000698 0.001260 -0.000029 -0.000000 23 Cl 0.000000 -0.000000 0.000000 0.000001 0.000000 0.000000 19 20 21 22 23 1 Al 0.006063 0.010013 0.002091 0.503633 0.504635 2 Cl 0.464610 -0.015623 -0.015272 -0.000001 -0.000008 3 Cl 0.192706 -0.016531 -0.015124 -0.012752 -0.012890 4 Cl -0.000725 -0.000475 0.000003 -0.005417 -0.004201 5 C 0.000103 0.000415 0.000000 0.003368 0.000533 6 N -0.000001 -0.000010 -0.000000 -0.001335 0.000013 7 C -0.000150 -0.000693 -0.000001 0.000100 0.000001 8 C 0.000046 0.000054 0.000000 -0.000375 0.000001 9 C -0.000181 0.000025 -0.000000 -0.000413 0.000001 10 C -0.000024 -0.000566 0.000011 -0.001766 -0.000025 11 C 0.001246 0.000170 -0.000038 -0.000178 -0.000005 12 C 0.001022 0.000510 -0.000000 -0.000039 0.000002 13 H -0.000008 -0.000028 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000005 -0.000000 15 H -0.000003 0.000001 -0.000000 0.000698 0.000000 16 H 0.000027 -0.000005 0.000001 0.001260 0.000001 17 H 0.000624 -0.000945 0.000006 -0.000029 0.000000 18 H 0.000428 0.000916 0.000000 -0.000000 0.000000 19 Al 10.899487 0.438769 0.469360 0.000067 0.003385 20 Cl 0.438769 16.878148 -0.015904 -0.000017 -0.003758 21 Cl 0.469360 -0.015904 16.836575 -0.000004 -0.001398 22 Cl 0.000067 -0.000017 -0.000004 16.664725 -0.011033 23 Cl 0.003385 -0.003758 -0.001398 -0.011033 16.662457 Mulliken charges: 1 1 Al 0.589107 2 Cl -0.256913 3 Cl -0.079518 4 Cl 0.127714 5 C -0.031553 6 N -0.058171 7 C -0.104618 8 C -0.179249 9 C -0.125280 10 C -0.170729 11 C -0.117785 12 C -0.165369 13 H 0.141578 14 H 0.143129 15 H 0.140941 16 H 0.147330 17 H 0.151773 18 H 0.137439 19 Al 0.523146 20 Cl -0.274467 21 Cl -0.260305 22 Cl -0.140488 23 Cl -0.137714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.589107 2 Cl -0.256913 3 Cl -0.079518 4 Cl 0.127714 5 C -0.031553 6 N -0.058171 7 C 0.036960 8 C -0.036120 9 C 0.015661 10 C -0.023398 11 C 0.033988 12 C -0.027930 19 Al 0.523146 20 Cl -0.274467 21 Cl -0.260305 22 Cl -0.140488 23 Cl -0.137714 Electronic spatial extent (au): = 8240.3179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2733 Y= -2.0435 Z= -1.9394 Tot= 3.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7481 YY= -164.5581 ZZ= -153.4698 XY= -11.4012 XZ= -3.9371 YZ= 9.1742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8228 YY= 4.3672 ZZ= 15.4556 XY= -11.4012 XZ= -3.9371 YZ= 9.1742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3415 YYY= -42.6330 ZZZ= -4.4716 XYY= 27.0389 XXY= 27.5185 XXZ= -6.2901 XZZ= 0.8793 YZZ= -12.9025 YYZ= 8.8946 XYZ= -10.6634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6517.3605 YYYY= -3690.9790 ZZZZ= -1415.1670 XXXY= -194.2213 XXXZ= 68.7536 YYYX= -10.0959 YYYZ= 101.8909 ZZZX= -26.4932 ZZZY= 20.2053 XXYY= -1751.5441 XXZZ= -1217.9182 YYZZ= -827.8619 XXYZ= 112.5077 YYXZ= -34.7689 ZZXY= -6.8385 N-N= 2.492585788175D+03 E-N=-1.455780956777D+04 KE= 4.024768372270D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26308 LenP2D= 57893. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001097514 -0.000007606 0.000273577 2 17 0.000011569 0.000652740 0.000225504 3 17 0.000514779 0.000840758 0.000167068 4 17 0.000678550 -0.000147072 0.000092856 5 6 0.002052815 0.001267118 -0.000384193 6 7 -0.002683442 -0.001301748 0.000397994 7 6 -0.000426591 0.000323320 -0.000838414 8 6 -0.000670629 -0.000209971 -0.000008318 9 6 -0.000676893 -0.000363683 0.000057295 10 6 0.000438810 -0.000325103 0.000779569 11 6 0.000711351 0.000158837 0.000088712 12 6 0.000737744 0.000334237 -0.000143104 13 1 -0.000240046 0.000329939 -0.000651863 14 1 -0.001032838 -0.000158606 -0.000343969 15 1 -0.000757564 -0.000570253 0.000496649 16 1 0.000157106 -0.000189915 0.000687296 17 1 0.001132079 0.000087910 0.000434759 18 1 0.000689597 0.000567882 -0.000424446 19 13 -0.000454158 -0.000014866 0.000619045 20 17 -0.000551527 -0.000056076 -0.000813440 21 17 0.000850099 -0.000622684 -0.000007824 22 17 0.000198386 -0.000055402 -0.000142307 23 17 0.000418315 -0.000539757 -0.000562445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683442 RMS 0.000680134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 17 18 ITU= 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00005 0.00019 0.00035 0.00056 0.00069 Eigenvalues --- 0.00114 0.00164 0.00183 0.00229 0.00256 Eigenvalues --- 0.00388 0.00679 0.00710 0.01201 0.01584 Eigenvalues --- 0.01587 0.02371 0.02765 0.03249 0.03369 Eigenvalues --- 0.04588 0.05352 0.06474 0.06774 0.06778 Eigenvalues --- 0.06895 0.07044 0.07077 0.07105 0.07621 Eigenvalues --- 0.09509 0.09515 0.09532 0.10471 0.12684 Eigenvalues --- 0.12748 0.16239 0.18242 0.20386 0.22988 Eigenvalues --- 0.26782 0.29747 0.29762 0.30964 0.33736 Eigenvalues --- 0.42389 0.43221 0.43541 0.58657 0.58936 Eigenvalues --- 0.64391 0.66102 0.67267 0.67322 0.76281 Eigenvalues --- 0.99246 1.07742 1.21589 1.21668 1.46730 Eigenvalues --- 1.57562 1.57608 2.89915 RFO step: Lambda=-1.93223330D-04 EMin=-4.72992387D-05 Quartic linear search produced a step of -0.40725. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 B after Tr= 0.000915 0.007782 -0.010034 Rot= 0.999999 -0.001397 0.000253 -0.000746 Ang= -0.18 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31460 -0.00110 0.02340 -0.05206 -0.03526 -2.34986 Y1 5.45735 -0.00001 -0.00916 0.05674 0.05570 5.51306 Z1 -1.36832 0.00027 0.01580 -0.02830 -0.00834 -1.37667 X2 -7.65040 0.00001 0.00595 0.01624 0.02847 -7.62194 Y2 -3.18373 0.00065 0.00579 0.01704 0.02273 -3.16100 Z2 -1.16833 0.00023 0.00464 -0.08021 -0.09830 -1.26664 X3 -4.28205 0.00051 0.00857 -0.01879 -0.01120 -4.29325 Y3 2.15912 0.00084 0.00502 0.04604 0.06019 2.21932 Z3 -2.74635 0.00017 0.00387 -0.03659 -0.03875 -2.78511 X4 0.94260 0.00068 -0.01687 0.05164 0.03021 0.97281 Y4 2.64010 -0.00015 -0.00422 0.00467 0.00118 2.64129 Z4 3.03287 0.00009 -0.00249 0.00793 0.00327 3.03614 X5 3.77085 0.00205 -0.01314 0.04033 0.02121 3.79206 Y5 3.74742 0.00127 -0.00286 0.01404 0.01753 3.76495 Z5 2.54857 -0.00038 0.02085 -0.03680 -0.01357 2.53500 X6 5.76686 -0.00268 -0.01012 0.03368 0.01656 5.78342 Y6 4.54342 -0.00130 -0.00517 0.01893 0.02402 4.56744 Z6 2.22473 0.00040 0.04087 -0.07178 -0.02528 2.19945 X7 3.15701 -0.00043 0.01692 -0.00075 0.02195 3.17895 Y7 -3.86530 0.00032 0.00312 -0.03127 -0.02088 -3.88619 Z7 1.85925 -0.00084 -0.00732 0.03413 0.00749 1.86675 X8 4.87333 -0.00067 0.00163 0.00160 0.00756 4.88088 Y8 -2.41760 -0.00021 0.01073 -0.05038 -0.02598 -2.44357 Z8 0.49559 -0.00001 -0.01654 0.02169 -0.00927 0.48633 X9 4.14862 -0.00068 -0.01517 -0.00389 -0.01523 4.13340 Y9 -1.31409 -0.00036 0.00495 -0.04776 -0.02393 -1.33802 Z9 -1.77578 0.00006 -0.01299 0.02728 0.00257 -1.77321 X10 1.71026 0.00044 -0.01653 -0.01221 -0.02396 1.68630 Y10 -1.66731 -0.00033 -0.00882 -0.02540 -0.01653 -1.68385 Z10 -2.68732 0.00078 -0.00030 0.04559 0.03137 -2.65595 X11 -0.00457 0.00071 -0.00102 -0.01419 -0.00896 -0.01353 Y11 -3.11913 0.00016 -0.01712 -0.00682 -0.01265 -3.13179 Z11 -1.32530 0.00009 0.00866 0.05782 0.04766 -1.27764 X12 0.71648 0.00074 0.01554 -0.00857 0.01370 0.73018 Y12 -4.21458 0.00033 -0.01081 -0.00960 -0.01434 -4.22892 Z12 0.94919 -0.00014 0.00535 0.05207 0.03592 0.98511 X13 3.72042 -0.00024 0.02997 0.00352 0.03964 3.76006 Y13 -4.71880 0.00033 0.00790 -0.03314 -0.02204 -4.74084 Z13 3.63230 -0.00065 -0.00997 0.02992 -0.00145 3.63085 X14 6.77360 -0.00103 0.00283 0.00788 0.01428 6.78788 Y14 -2.14080 -0.00016 0.02110 -0.06689 -0.03120 -2.17199 Z14 1.20673 -0.00034 -0.02664 0.00799 -0.03136 1.17537 X15 5.48396 -0.00076 -0.02713 -0.00210 -0.02655 5.45740 Y15 -0.17802 -0.00057 0.01077 -0.06204 -0.02743 -0.20545 Z15 -2.83373 0.00050 -0.02025 0.01789 -0.01025 -2.84399 X16 1.14835 0.00016 -0.02946 -0.01774 -0.04280 1.10556 Y16 -0.81385 -0.00019 -0.01339 -0.02153 -0.01317 -0.82702 Z16 -4.46126 0.00069 0.00235 0.05100 0.04152 -4.41975 X17 -1.90338 0.00113 -0.00196 -0.02033 -0.01527 -1.91865 Y17 -3.40461 0.00009 -0.02827 0.00938 -0.00852 -3.41312 Z17 -2.03887 0.00043 0.01853 0.07197 0.06993 -1.96894 X18 -0.62429 0.00069 0.02750 -0.01055 0.02481 -0.59949 Y18 -5.34020 0.00057 -0.01673 0.00546 -0.01019 -5.35039 Z18 2.01118 -0.00042 0.01269 0.06177 0.04917 2.06035 X19 -7.13385 -0.00045 -0.00711 0.01678 0.00975 -7.12411 Y19 0.44197 -0.00001 0.01240 -0.00460 0.00398 0.44595 Z19 0.38709 0.00062 -0.00884 -0.02813 -0.04937 0.33772 X20 -4.95451 -0.00055 -0.02611 0.04279 0.01487 -4.93964 Y20 0.60258 -0.00006 0.03070 -0.05128 -0.03050 0.57208 Z20 3.73721 -0.00081 0.00184 -0.04258 -0.05168 3.68554 X21 -10.23826 0.00085 -0.00789 0.00837 -0.00308 -10.24134 Y21 2.92581 -0.00062 0.00778 -0.01078 -0.01118 2.91463 Z21 0.24221 -0.00001 -0.03912 0.03840 -0.00778 0.23443 X22 1.01650 0.00020 0.02271 -0.04026 -0.02440 0.99210 Y22 6.21928 -0.00006 -0.01342 0.07272 0.07748 6.29676 Z22 -3.21246 -0.00014 0.01170 0.00189 0.02161 -3.19085 X23 -4.12291 0.00042 0.01747 -0.04260 -0.03629 -4.15920 Y23 7.64099 -0.00054 0.00968 -0.00184 0.00571 7.64670 Z23 1.29082 -0.00056 -0.00268 0.02835 0.03489 1.32571 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.098303 0.001800 NO RMS Displacement 0.031088 0.001200 NO Predicted change in Energy=-6.798246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.243492 2.917384 -0.728501 2 17 0 -4.033355 -1.672730 -0.670276 3 17 0 -2.271888 1.174412 -1.473815 4 17 0 0.514791 1.397708 1.606655 5 6 0 2.006673 1.992324 1.341463 6 7 0 3.060454 2.416988 1.163898 7 6 0 1.682230 -2.056482 0.987839 8 6 0 2.582851 -1.293083 0.257353 9 6 0 2.187299 -0.708052 -0.938343 10 6 0 0.892350 -0.891053 -1.405468 11 6 0 -0.007162 -1.657270 -0.676098 12 6 0 0.386395 -2.237850 0.521300 13 1 0 1.989740 -2.508747 1.921364 14 1 0 3.591991 -1.149370 0.621979 15 1 0 2.887933 -0.108719 -1.504973 16 1 0 0.585035 -0.437640 -2.338829 17 1 0 -1.015308 -1.806148 -1.041921 18 1 0 -0.317235 -2.831307 1.090290 19 13 0 -3.769915 0.235988 0.178713 20 17 0 -2.613943 0.302732 1.950304 21 17 0 -5.419486 1.542357 0.124053 22 17 0 0.524996 3.332100 -1.688525 23 17 0 -2.200955 4.046460 0.701535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.371766 0.000000 3 Cl 2.156627 3.443060 0.000000 4 Cl 3.294529 5.941181 4.159896 0.000000 5 C 3.962834 7.345859 5.186603 1.627761 0.000000 6 N 4.728162 8.391192 6.077450 2.777654 1.149923 7 C 6.020383 5.963600 5.668639 3.698280 4.077149 8 C 5.774152 6.691697 5.714365 3.652101 3.507303 9 C 4.995813 6.300715 4.869780 3.702502 3.538668 10 C 4.418630 5.041239 3.779314 3.801823 4.135361 11 C 4.739062 4.026227 3.712649 3.849192 4.630941 12 C 5.549322 4.612310 4.763454 3.796283 4.603514 13 H 6.849705 6.610083 6.576806 4.187470 4.538305 14 H 6.460973 7.751756 6.646608 4.114165 3.591815 15 H 5.179660 7.144723 5.317062 4.193250 3.645983 16 H 4.146426 5.063501 3.392487 4.352043 4.633609 17 H 4.739415 3.043769 3.263321 4.429542 5.407520 18 H 6.100278 4.272170 5.142090 4.340906 5.360135 19 Al 3.794171 2.105561 2.419830 4.663402 6.148632 20 Cl 3.986293 3.575558 3.549848 3.332573 4.957368 21 Cl 4.478445 3.590140 3.549076 6.118388 7.538726 22 Cl 2.054552 6.845708 3.538965 3.821019 3.629213 23 Cl 2.058288 6.160250 3.603587 3.900052 4.725792 6 7 8 9 10 6 N 0.000000 7 C 4.684275 0.000000 8 C 3.848968 1.388347 0.000000 9 C 3.866224 2.404898 1.388672 0.000000 10 C 4.716508 2.776699 2.405078 1.388737 0.000000 11 C 5.421755 2.404600 2.777072 2.405296 1.388593 12 C 5.406574 1.389151 2.405550 2.777426 2.404640 13 H 5.097357 1.081931 2.144424 3.385182 3.858629 14 H 3.646247 2.145668 1.082575 2.145350 3.386050 15 H 3.678564 3.385500 2.145130 1.082200 2.145763 16 H 5.152252 3.858912 3.385737 2.145166 1.082214 17 H 6.269956 3.385159 3.859805 3.387216 2.146793 18 H 6.241698 2.146791 3.386801 3.859567 3.384744 19 Al 7.237492 5.969589 6.534668 6.134120 5.051392 20 Cl 6.106332 4.994931 5.693801 5.693671 4.998041 21 Cl 8.588110 8.008254 8.490871 8.003512 6.935430 22 Cl 3.924576 6.126902 5.423424 4.432703 4.248540 23 Cl 5.527330 7.239267 7.182813 6.674680 6.195726 11 12 13 14 15 11 C 0.000000 12 C 1.387704 0.000000 13 H 3.385179 2.145758 0.000000 14 H 3.859646 3.386852 2.470529 0.000000 15 H 3.386239 3.859621 4.278629 2.470339 0.000000 16 H 2.145430 3.385344 4.940843 4.279571 2.471203 17 H 1.082751 2.143548 4.278436 4.942380 4.281468 18 H 2.143510 1.082144 2.473230 4.281387 4.941759 19 Al 4.298074 4.848934 6.613927 7.504223 6.876086 20 Cl 4.187469 4.183138 5.394363 6.510504 6.509905 21 Cl 6.338068 6.939455 8.633562 9.418070 8.625137 22 Cl 5.118790 5.993904 7.020845 5.901565 4.178086 23 Cl 6.264434 6.798486 7.875318 7.782108 6.930437 16 17 18 19 20 16 H 0.000000 17 H 2.473030 0.000000 18 H 4.278153 2.466694 0.000000 19 Al 5.075173 3.639798 4.707470 0.000000 20 Cl 5.401691 3.994548 3.979534 2.116426 0.000000 21 Cl 6.785311 5.654093 6.789368 2.104916 3.569724 22 Cl 3.825891 5.402983 6.813131 5.614156 5.680764 23 Cl 6.092020 6.220805 7.141652 4.153874 3.968057 21 22 23 21 Cl 0.000000 22 Cl 6.467262 0.000000 23 Cl 4.118611 3.695065 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.190156 -2.031783 -0.713462 2 17 0 2.682869 2.726600 -0.707001 3 17 0 1.131329 -0.248615 -1.478673 4 17 0 -1.736781 -0.561754 1.518096 5 6 0 -3.178740 -1.257506 1.224344 6 7 0 -4.197290 -1.753319 1.026738 7 6 0 -3.097530 2.792110 0.758335 8 6 0 -3.923646 1.952494 0.023430 9 6 0 -3.452583 1.360246 -1.140938 10 6 0 -2.156853 1.612103 -1.572494 11 6 0 -1.331984 2.454428 -0.838824 12 6 0 -1.800834 3.042412 0.327443 13 1 0 -3.463716 3.250104 1.667580 14 1 0 -4.933345 1.755142 0.360371 15 1 0 -4.094968 0.701680 -1.710841 16 1 0 -1.790796 1.152957 -2.481545 17 1 0 -0.323561 2.656835 -1.177148 18 1 0 -1.155170 3.695373 0.899977 19 13 0 2.511675 0.829774 0.190847 20 17 0 1.303871 0.739676 1.926460 21 17 0 4.240908 -0.369837 0.227717 22 17 0 -1.515885 -2.585371 -1.715534 23 17 0 1.168502 -3.056609 0.779562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509982 0.1725528 0.1318021 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2489.8841451725 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2489.8626384694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26284 LenP2D= 57860. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.42D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.002050 0.002396 -0.004108 Ang= 0.59 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1031 925. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1969 983. Error on total polarization charges = 0.01921 SCF Done: E(RwB97XD) = -4031.88258926 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79288-101.75316-101.71415-101.71411-101.68986 Alpha occ. eigenvalues -- -101.68531-101.68406 -56.28864 -56.25103 -14.47058 Alpha occ. eigenvalues -- -10.39744 -10.29234 -10.29204 -10.29195 -10.29145 Alpha occ. eigenvalues -- -10.29131 -10.29105 -9.67630 -9.64075 -9.60131 Alpha occ. eigenvalues -- -9.60120 -9.57733 -9.57279 -9.57152 -7.42388 Alpha occ. eigenvalues -- -7.41391 -7.41324 -7.38346 -7.38096 -7.37936 Alpha occ. eigenvalues -- -7.34452 -7.34443 -7.34076 -7.34059 -7.34025 Alpha occ. eigenvalues -- -7.34017 -7.32018 -7.31693 -7.31648 -7.31572 Alpha occ. eigenvalues -- -7.31447 -7.31223 -7.31203 -7.31095 -7.31076 Alpha occ. eigenvalues -- -4.35641 -4.31803 -2.89888 -2.89465 -2.89316 Alpha occ. eigenvalues -- -2.85949 -2.85637 -2.85616 -1.07653 -1.01711 Alpha occ. eigenvalues -- -0.98539 -0.96462 -0.94628 -0.93755 -0.92553 Alpha occ. eigenvalues -- -0.91112 -0.90817 -0.85193 -0.85161 -0.70184 Alpha occ. eigenvalues -- -0.70157 -0.67724 -0.62117 -0.59030 -0.55795 Alpha occ. eigenvalues -- -0.55148 -0.54416 -0.54214 -0.53995 -0.51606 Alpha occ. eigenvalues -- -0.51277 -0.51124 -0.50803 -0.49723 -0.49400 Alpha occ. eigenvalues -- -0.48437 -0.47114 -0.46794 -0.46512 -0.45213 Alpha occ. eigenvalues -- -0.45074 -0.44315 -0.43571 -0.43149 -0.43032 Alpha occ. eigenvalues -- -0.42864 -0.42766 -0.42656 -0.42425 -0.42218 Alpha occ. eigenvalues -- -0.41453 -0.41118 -0.40077 -0.33901 -0.33883 Alpha virt. eigenvalues -- 0.00164 0.01596 0.04502 0.04854 0.05590 Alpha virt. eigenvalues -- 0.06400 0.07192 0.07390 0.08764 0.10077 Alpha virt. eigenvalues -- 0.10458 0.12221 0.12455 0.14063 0.14853 Alpha virt. eigenvalues -- 0.15409 0.15628 0.17195 0.17508 0.17797 Alpha virt. eigenvalues -- 0.18731 0.19211 0.19337 0.20035 0.20399 Alpha virt. eigenvalues -- 0.20865 0.21723 0.22564 0.22687 0.23820 Alpha virt. eigenvalues -- 0.23964 0.24772 0.25785 0.26182 0.27285 Alpha virt. eigenvalues -- 0.27643 0.27913 0.28729 0.28861 0.29505 Alpha virt. eigenvalues -- 0.29603 0.29897 0.30356 0.30661 0.30740 Alpha virt. eigenvalues -- 0.31270 0.31637 0.32393 0.33519 0.33966 Alpha virt. eigenvalues -- 0.34084 0.34655 0.34793 0.36501 0.37863 Alpha virt. eigenvalues -- 0.38564 0.39292 0.39456 0.40000 0.40295 Alpha virt. eigenvalues -- 0.40456 0.41151 0.41630 0.41851 0.42183 Alpha virt. eigenvalues -- 0.42536 0.42657 0.43061 0.44099 0.44682 Alpha virt. eigenvalues -- 0.45047 0.45748 0.46030 0.46474 0.46780 Alpha virt. eigenvalues -- 0.48197 0.48480 0.48805 0.49212 0.49537 Alpha virt. eigenvalues -- 0.49897 0.50137 0.50686 0.50933 0.51087 Alpha virt. eigenvalues -- 0.51822 0.52179 0.52471 0.53217 0.53260 Alpha virt. eigenvalues -- 0.53585 0.53739 0.54344 0.54858 0.56072 Alpha virt. eigenvalues -- 0.56414 0.57070 0.57405 0.57722 0.58109 Alpha virt. eigenvalues -- 0.58135 0.58533 0.59390 0.59674 0.60817 Alpha virt. eigenvalues -- 0.61035 0.62171 0.62397 0.62920 0.63802 Alpha virt. eigenvalues -- 0.64479 0.65664 0.66223 0.66407 0.67054 Alpha virt. eigenvalues -- 0.67731 0.68266 0.68807 0.69602 0.70746 Alpha virt. eigenvalues -- 0.71436 0.71772 0.72621 0.72967 0.73443 Alpha virt. eigenvalues -- 0.74169 0.75350 0.75432 0.76186 0.76646 Alpha virt. eigenvalues -- 0.77832 0.78301 0.78640 0.79648 0.81226 Alpha virt. eigenvalues -- 0.81671 0.82363 0.82932 0.82992 0.83872 Alpha virt. eigenvalues -- 0.84563 0.84968 0.85295 0.86327 0.86916 Alpha virt. eigenvalues -- 0.87739 0.87902 0.88294 0.89501 0.89814 Alpha virt. eigenvalues -- 0.90485 0.91157 0.92227 0.93359 0.94435 Alpha virt. eigenvalues -- 0.95238 0.95600 0.97957 0.99202 1.01065 Alpha virt. eigenvalues -- 1.02008 1.03429 1.03974 1.05050 1.05649 Alpha virt. eigenvalues -- 1.06620 1.07662 1.08540 1.09241 1.09713 Alpha virt. eigenvalues -- 1.10329 1.10813 1.11803 1.12393 1.13198 Alpha virt. eigenvalues -- 1.13669 1.14240 1.15629 1.16624 1.16790 Alpha virt. eigenvalues -- 1.17334 1.17709 1.17946 1.18102 1.18391 Alpha virt. eigenvalues -- 1.18744 1.18770 1.19853 1.20093 1.21251 Alpha virt. eigenvalues -- 1.21424 1.23917 1.25285 1.25639 1.26555 Alpha virt. eigenvalues -- 1.27751 1.28006 1.28668 1.29066 1.30875 Alpha virt. eigenvalues -- 1.32190 1.33003 1.33855 1.34893 1.35594 Alpha virt. eigenvalues -- 1.37879 1.38201 1.40104 1.41758 1.43389 Alpha virt. eigenvalues -- 1.43865 1.44897 1.45792 1.48118 1.50767 Alpha virt. eigenvalues -- 1.52617 1.55809 1.56466 1.57689 1.58987 Alpha virt. eigenvalues -- 1.62503 1.63953 1.65416 1.66373 1.67034 Alpha virt. eigenvalues -- 1.68247 1.69011 1.70160 1.70880 1.72637 Alpha virt. eigenvalues -- 1.76074 1.78063 1.78657 1.81086 1.81582 Alpha virt. eigenvalues -- 1.82945 1.83189 1.83313 1.84136 1.85018 Alpha virt. eigenvalues -- 1.85347 1.85872 1.85950 1.86631 1.86926 Alpha virt. eigenvalues -- 1.87601 1.87862 1.88454 1.88796 1.89623 Alpha virt. eigenvalues -- 1.89883 1.90566 1.91031 1.91557 1.92033 Alpha virt. eigenvalues -- 1.93009 1.93927 1.94322 1.95246 1.95779 Alpha virt. eigenvalues -- 1.96445 1.96721 1.97186 1.97879 1.98821 Alpha virt. eigenvalues -- 1.99261 1.99928 2.00671 2.01497 2.01853 Alpha virt. eigenvalues -- 2.02297 2.02935 2.03469 2.04440 2.05697 Alpha virt. eigenvalues -- 2.06152 2.06988 2.07309 2.08093 2.08502 Alpha virt. eigenvalues -- 2.09037 2.09280 2.10219 2.11964 2.12221 Alpha virt. eigenvalues -- 2.12358 2.13226 2.13535 2.13857 2.14338 Alpha virt. eigenvalues -- 2.14798 2.14907 2.15053 2.15532 2.15713 Alpha virt. eigenvalues -- 2.16633 2.16845 2.16971 2.17195 2.17349 Alpha virt. eigenvalues -- 2.17796 2.18024 2.18369 2.18831 2.18976 Alpha virt. eigenvalues -- 2.20247 2.20602 2.20885 2.21719 2.25039 Alpha virt. eigenvalues -- 2.25919 2.27307 2.29088 2.29589 2.30348 Alpha virt. eigenvalues -- 2.30860 2.31202 2.32134 2.32686 2.32888 Alpha virt. eigenvalues -- 2.33314 2.33626 2.34548 2.35808 2.36183 Alpha virt. eigenvalues -- 2.36627 2.37014 2.37164 2.37653 2.38004 Alpha virt. eigenvalues -- 2.38701 2.39359 2.39666 2.40204 2.41145 Alpha virt. eigenvalues -- 2.41329 2.42578 2.43371 2.44566 2.44968 Alpha virt. eigenvalues -- 2.45752 2.46046 2.46437 2.47142 2.47470 Alpha virt. eigenvalues -- 2.49273 2.50048 2.50952 2.51483 2.52027 Alpha virt. eigenvalues -- 2.52405 2.54643 2.57266 2.58420 2.59437 Alpha virt. eigenvalues -- 2.59865 2.60819 2.61892 2.62698 2.66836 Alpha virt. eigenvalues -- 2.67401 2.69379 2.70690 2.70923 2.71594 Alpha virt. eigenvalues -- 2.73701 2.73844 2.77967 2.78368 2.79037 Alpha virt. eigenvalues -- 2.81977 2.82766 2.83592 2.84845 2.85229 Alpha virt. eigenvalues -- 2.86162 2.87658 2.90135 2.90521 2.91026 Alpha virt. eigenvalues -- 2.91822 2.92191 2.94552 2.95274 2.97509 Alpha virt. eigenvalues -- 2.97530 3.00630 3.01182 3.01708 3.05584 Alpha virt. eigenvalues -- 3.05660 3.06270 3.08025 3.09781 3.10424 Alpha virt. eigenvalues -- 3.13454 3.13904 3.14446 3.14666 3.14927 Alpha virt. eigenvalues -- 3.14936 3.15501 3.16664 3.21300 3.21514 Alpha virt. eigenvalues -- 3.22875 3.24015 3.25547 3.26886 3.27900 Alpha virt. eigenvalues -- 3.29403 3.30969 3.31912 3.32143 3.34198 Alpha virt. eigenvalues -- 3.36325 3.38245 3.38790 3.39735 3.40000 Alpha virt. eigenvalues -- 3.40111 3.40903 3.41192 3.42099 3.44173 Alpha virt. eigenvalues -- 3.49431 3.49688 3.49871 3.50277 3.53544 Alpha virt. eigenvalues -- 3.59416 3.59506 3.63403 3.64099 3.65636 Alpha virt. eigenvalues -- 3.68272 3.69636 3.70753 3.70886 3.77112 Alpha virt. eigenvalues -- 3.77714 3.81215 3.84793 3.85073 3.85501 Alpha virt. eigenvalues -- 3.85951 3.86206 3.86484 3.86583 3.89277 Alpha virt. eigenvalues -- 3.90754 3.91510 3.92831 3.94409 3.96379 Alpha virt. eigenvalues -- 3.96823 3.97176 3.98681 4.00142 4.00575 Alpha virt. eigenvalues -- 4.02943 4.02962 4.03511 4.07330 4.07818 Alpha virt. eigenvalues -- 4.15442 4.18811 4.19259 4.23768 4.24350 Alpha virt. eigenvalues -- 4.25316 4.29834 4.32041 4.32503 4.33163 Alpha virt. eigenvalues -- 4.35994 4.36228 4.40452 4.40673 4.40762 Alpha virt. eigenvalues -- 4.41384 4.41626 4.51513 4.54848 4.55135 Alpha virt. eigenvalues -- 4.57462 4.57536 4.63738 4.67293 4.67522 Alpha virt. eigenvalues -- 4.68970 4.74036 4.74446 4.75434 4.76260 Alpha virt. eigenvalues -- 4.81223 4.84911 4.85261 4.85894 4.86660 Alpha virt. eigenvalues -- 4.86817 4.90940 4.96431 5.07809 5.08127 Alpha virt. eigenvalues -- 5.10951 5.11460 5.14821 5.22312 5.22994 Alpha virt. eigenvalues -- 5.30425 5.30848 5.31500 5.44753 5.45346 Alpha virt. eigenvalues -- 5.52413 5.53563 5.55437 5.63529 5.64036 Alpha virt. eigenvalues -- 5.66059 5.66676 5.68065 5.87339 5.87461 Alpha virt. eigenvalues -- 5.91952 5.94239 6.26360 6.26707 6.32157 Alpha virt. eigenvalues -- 6.89622 7.88562 7.97437 8.09077 8.11673 Alpha virt. eigenvalues -- 8.12619 8.13297 8.13946 8.14177 8.14759 Alpha virt. eigenvalues -- 8.15611 8.15971 8.16606 8.17635 8.18276 Alpha virt. eigenvalues -- 8.19235 8.19651 8.20199 8.21019 8.21803 Alpha virt. eigenvalues -- 8.23160 8.23503 8.24702 8.25490 8.25841 Alpha virt. eigenvalues -- 8.27095 8.27699 8.29474 8.29927 8.30014 Alpha virt. eigenvalues -- 8.30845 8.31575 8.33488 8.33637 8.35636 Alpha virt. eigenvalues -- 8.37882 8.43589 8.47662 9.25815 9.48239 Alpha virt. eigenvalues -- 9.49920 9.52636 9.54737 9.56225 10.80824 Alpha virt. eigenvalues -- 10.82072 10.83641 10.85319 10.86513 10.86943 Alpha virt. eigenvalues -- 10.88195 10.88735 10.89354 10.89942 10.90906 Alpha virt. eigenvalues -- 10.93188 10.95586 11.00526 11.13364 11.16684 Alpha virt. eigenvalues -- 11.22715 11.25424 11.26561 11.26796 11.45353 Alpha virt. eigenvalues -- 22.57559 22.71151 23.28523 23.28853 23.39194 Alpha virt. eigenvalues -- 23.39809 24.25737 24.96146 25.01185 25.02960 Alpha virt. eigenvalues -- 25.07823 25.27074 25.48928 26.61596 32.26018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.970899 -0.000478 0.362184 0.049523 -0.000865 -0.000716 2 Cl -0.000478 16.836962 -0.015494 -0.000000 -0.000000 -0.000000 3 Cl 0.362184 -0.015494 16.603122 -0.001151 0.000159 0.000001 4 Cl 0.049523 -0.000000 -0.001151 16.517664 0.375786 -0.048656 5 C -0.000865 -0.000000 0.000159 0.375786 4.797786 0.852218 6 N -0.000716 -0.000000 0.000001 -0.048656 0.852218 6.260892 7 C 0.000157 0.000101 -0.000117 0.000905 -0.002397 -0.000377 8 C -0.000316 -0.000001 0.000161 -0.002010 0.003250 -0.001736 9 C 0.000277 0.000003 -0.000941 0.000917 0.001287 -0.001579 10 C 0.001496 -0.000180 -0.003266 -0.004399 -0.000488 -0.000245 11 C 0.000164 -0.009835 -0.002268 0.001202 -0.000402 0.000039 12 C -0.000250 0.000916 0.001262 -0.005110 0.000337 0.000071 13 H 0.000005 -0.000001 -0.000001 0.000074 -0.000048 -0.000007 14 H 0.000002 -0.000000 0.000001 -0.000172 0.000526 0.000692 15 H 0.000078 0.000000 -0.000007 -0.000169 0.000582 0.000656 16 H 0.000164 -0.000013 0.000475 -0.000085 -0.000083 -0.000005 17 H -0.000254 0.010294 -0.001284 -0.000042 -0.000009 -0.000000 18 H -0.000006 0.000980 0.000026 -0.000252 0.000005 0.000001 19 Al 0.006118 0.464351 0.192361 -0.000723 0.000102 -0.000001 20 Cl 0.009931 -0.015638 -0.016324 -0.000442 0.000410 -0.000010 21 Cl 0.002094 -0.015198 -0.015120 0.000002 0.000000 -0.000000 22 Cl 0.503700 -0.000001 -0.012820 -0.005186 0.003261 -0.001310 23 Cl 0.503698 -0.000008 -0.012902 -0.003885 0.000505 0.000013 7 8 9 10 11 12 1 Al 0.000157 -0.000316 0.000277 0.001496 0.000164 -0.000250 2 Cl 0.000101 -0.000001 0.000003 -0.000180 -0.009835 0.000916 3 Cl -0.000117 0.000161 -0.000941 -0.003266 -0.002268 0.001262 4 Cl 0.000905 -0.002010 0.000917 -0.004399 0.001202 -0.005110 5 C -0.002397 0.003250 0.001287 -0.000488 -0.000402 0.000337 6 N -0.000377 -0.001736 -0.001579 -0.000245 0.000039 0.000071 7 C 4.952212 0.429993 -0.044612 -0.035114 -0.034009 0.454967 8 C 0.429993 5.060437 0.405961 -0.019802 -0.054940 -0.023733 9 C -0.044612 0.405961 5.026655 0.410893 -0.024825 -0.033544 10 C -0.035114 -0.019802 0.410893 5.061613 0.404732 -0.027314 11 C -0.034009 -0.054940 -0.024825 0.404732 5.048124 0.436165 12 C 0.454967 -0.023733 -0.033544 -0.027314 0.436165 4.974176 13 H 0.448058 -0.040918 0.008029 -0.003127 0.009051 -0.041213 14 H -0.039862 0.453397 -0.045361 0.008969 -0.003383 0.008623 15 H 0.008625 -0.044441 0.454904 -0.043825 0.009556 -0.003382 16 H -0.001871 0.006256 -0.030369 0.441826 -0.039705 0.005744 17 H 0.002718 -0.000868 0.003105 -0.030370 0.419209 -0.025678 18 H -0.034925 0.007760 -0.002828 0.008469 -0.042437 0.444189 19 Al -0.000135 0.000037 -0.000155 -0.000082 0.001486 0.000969 20 Cl -0.000674 0.000054 0.000025 -0.000636 0.000241 0.000459 21 Cl -0.000001 0.000000 -0.000000 0.000011 -0.000043 0.000000 22 Cl 0.000085 -0.000311 -0.000328 -0.001569 -0.000165 -0.000030 23 Cl 0.000001 0.000002 0.000001 -0.000021 -0.000008 0.000003 13 14 15 16 17 18 1 Al 0.000005 0.000002 0.000078 0.000164 -0.000254 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000013 0.010294 0.000980 3 Cl -0.000001 0.000001 -0.000007 0.000475 -0.001284 0.000026 4 Cl 0.000074 -0.000172 -0.000169 -0.000085 -0.000042 -0.000252 5 C -0.000048 0.000526 0.000582 -0.000083 -0.000009 0.000005 6 N -0.000007 0.000692 0.000656 -0.000005 -0.000000 0.000001 7 C 0.448058 -0.039862 0.008625 -0.001871 0.002718 -0.034925 8 C -0.040918 0.453397 -0.044441 0.006256 -0.000868 0.007760 9 C 0.008029 -0.045361 0.454904 -0.030369 0.003105 -0.002828 10 C -0.003127 0.008969 -0.043825 0.441826 -0.030370 0.008469 11 C 0.009051 -0.003383 0.009556 -0.039705 0.419209 -0.042437 12 C -0.041213 0.008623 -0.003382 0.005744 -0.025678 0.444189 13 H 0.487733 -0.004494 -0.000101 0.000031 -0.000127 -0.004401 14 H -0.004494 0.482996 -0.004439 -0.000113 0.000040 -0.000111 15 H -0.000101 -0.004439 0.484650 -0.003932 -0.000142 0.000025 16 H 0.000031 -0.000113 -0.003932 0.477195 -0.002818 -0.000097 17 H -0.000127 0.000040 -0.000142 -0.002818 0.478196 -0.004181 18 H -0.004401 -0.000111 0.000025 -0.000097 -0.004181 0.488996 19 Al -0.000007 0.000001 -0.000003 0.000013 0.000661 0.000402 20 Cl -0.000027 0.000001 0.000001 -0.000006 -0.001139 0.000991 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000009 0.000000 22 Cl 0.000000 -0.000004 0.000633 0.001168 -0.000027 -0.000000 23 Cl 0.000000 0.000000 0.000000 0.000001 -0.000000 0.000000 19 20 21 22 23 1 Al 0.006118 0.009931 0.002094 0.503700 0.503698 2 Cl 0.464351 -0.015638 -0.015198 -0.000001 -0.000008 3 Cl 0.192361 -0.016324 -0.015120 -0.012820 -0.012902 4 Cl -0.000723 -0.000442 0.000002 -0.005186 -0.003885 5 C 0.000102 0.000410 0.000000 0.003261 0.000505 6 N -0.000001 -0.000010 -0.000000 -0.001310 0.000013 7 C -0.000135 -0.000674 -0.000001 0.000085 0.000001 8 C 0.000037 0.000054 0.000000 -0.000311 0.000002 9 C -0.000155 0.000025 -0.000000 -0.000328 0.000001 10 C -0.000082 -0.000636 0.000011 -0.001569 -0.000021 11 C 0.001486 0.000241 -0.000043 -0.000165 -0.000008 12 C 0.000969 0.000459 0.000000 -0.000030 0.000003 13 H -0.000007 -0.000027 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000004 0.000000 15 H -0.000003 0.000001 -0.000000 0.000633 0.000000 16 H 0.000013 -0.000006 0.000001 0.001168 0.000001 17 H 0.000661 -0.001139 0.000009 -0.000027 -0.000000 18 H 0.000402 0.000991 0.000000 -0.000000 0.000000 19 Al 10.899745 0.439313 0.469672 0.000069 0.003518 20 Cl 0.439313 16.877109 -0.015921 -0.000017 -0.003748 21 Cl 0.469672 -0.015921 16.835715 -0.000004 -0.001437 22 Cl 0.000069 -0.000017 -0.000004 16.664241 -0.011037 23 Cl 0.003518 -0.003748 -0.001437 -0.011037 16.664053 Mulliken charges: 1 1 Al 0.592394 2 Cl -0.256760 3 Cl -0.078057 4 Cl 0.126207 5 C -0.031923 6 N -0.059942 7 C -0.103728 8 C -0.178230 9 C -0.127514 10 C -0.167569 11 C -0.117948 12 C -0.167627 13 H 0.141491 14 H 0.142694 15 H 0.140729 16 H 0.146224 17 H 0.152706 18 H 0.137394 19 Al 0.522289 20 Cl -0.273954 21 Cl -0.259781 22 Cl -0.140347 23 Cl -0.138749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.592394 2 Cl -0.256760 3 Cl -0.078057 4 Cl 0.126207 5 C -0.031923 6 N -0.059942 7 C 0.037763 8 C -0.035535 9 C 0.013215 10 C -0.021346 11 C 0.034758 12 C -0.030233 19 Al 0.522289 20 Cl -0.273954 21 Cl -0.259781 22 Cl -0.140347 23 Cl -0.138749 Electronic spatial extent (au): = 8263.3839 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1321 Y= -2.1280 Z= -1.9733 Tot= 3.1152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.6240 YY= -164.5297 ZZ= -153.5128 XY= -11.9201 XZ= -4.2328 YZ= 9.3047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7352 YY= 4.3591 ZZ= 15.3760 XY= -11.9201 XZ= -4.2328 YZ= 9.3047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.1002 YYY= -42.8678 ZZZ= -4.3121 XYY= 28.5106 XXY= 28.2761 XXZ= -6.0389 XZZ= 0.9142 YZZ= -13.3148 YYZ= 8.7873 XYZ= -10.0564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6521.0151 YYYY= -3722.2729 ZZZZ= -1411.0609 XXXY= -202.9225 XXXZ= 61.5345 YYYX= -15.0386 YYYZ= 103.8209 ZZZX= -27.1127 ZZZY= 19.9553 XXYY= -1759.2031 XXZZ= -1216.2655 YYZZ= -832.1537 XXYZ= 112.5123 YYXZ= -35.3445 ZZXY= -6.6588 N-N= 2.489862638469D+03 E-N=-1.455240813075D+04 KE= 4.024802965561D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26284 LenP2D= 57860. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001040279 0.000366722 0.000918974 2 17 -0.000127982 0.000617762 0.000230016 3 17 0.000427938 0.000424711 -0.000008801 4 17 0.000935268 0.000059864 0.000036038 5 6 0.001516830 0.000824100 -0.000225806 6 7 -0.002450843 -0.001135056 0.000327259 7 6 -0.000422880 -0.000065123 -0.000121016 8 6 0.000141508 0.000016455 0.000111104 9 6 -0.000336600 0.000062131 -0.000300480 10 6 0.000369795 0.000115831 0.000080767 11 6 -0.000011690 0.000080937 -0.000179979 12 6 0.000425105 -0.000060180 0.000282413 13 1 -0.000024697 -0.000047557 0.000103685 14 1 -0.000317735 -0.000047964 -0.000102175 15 1 -0.000115528 -0.000027113 -0.000020244 16 1 0.000008300 0.000124877 -0.000021346 17 1 0.000312585 0.000046262 0.000123301 18 1 0.000073111 0.000016003 0.000080346 19 13 -0.000409438 -0.000123829 0.000725373 20 17 -0.000569994 0.000027333 -0.000837156 21 17 0.000756401 -0.000585861 -0.000044982 22 17 0.000182059 0.000045790 -0.000170461 23 17 0.000678769 -0.000736094 -0.000986830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450843 RMS 0.000539252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 19 DE= -2.86D-05 DEPred=-6.80D-05 R= 4.20D-01 Trust test= 4.20D-01 RLast= 2.58D-01 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00015 0.00030 0.00038 0.00056 0.00080 Eigenvalues --- 0.00121 0.00164 0.00185 0.00229 0.00258 Eigenvalues --- 0.00389 0.00679 0.00710 0.01201 0.01584 Eigenvalues --- 0.01587 0.02371 0.02765 0.03249 0.03376 Eigenvalues --- 0.04588 0.05353 0.06473 0.06774 0.06778 Eigenvalues --- 0.06895 0.07044 0.07077 0.07105 0.07622 Eigenvalues --- 0.09509 0.09515 0.09532 0.10471 0.12686 Eigenvalues --- 0.12748 0.16255 0.18242 0.20378 0.22988 Eigenvalues --- 0.26781 0.29747 0.29762 0.30965 0.33732 Eigenvalues --- 0.42391 0.43219 0.43541 0.58649 0.58936 Eigenvalues --- 0.64391 0.66102 0.67267 0.67321 0.76280 Eigenvalues --- 0.99248 1.07742 1.21590 1.21667 1.46730 Eigenvalues --- 1.57562 1.57608 2.89916 RFO step: Lambda=-6.01036018D-05 EMin= 1.52479671D-04 Quartic linear search produced a step of -0.14694. B after Tr= -0.009887 0.003941 -0.000342 Rot= 0.999999 0.001464 -0.000749 0.000202 Ang= 0.19 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34986 -0.00104 0.00518 -0.04028 -0.04487 -2.39473 Y1 5.51306 0.00037 -0.00818 0.01319 0.00578 5.51884 Z1 -1.37667 0.00092 0.00123 -0.02874 -0.04044 -1.41711 X2 -7.62194 -0.00013 -0.00418 -0.03771 -0.05487 -7.67680 Y2 -3.16100 0.00062 -0.00334 0.01729 0.01744 -3.14356 Z2 -1.26664 0.00023 0.01444 0.02942 0.06422 -1.20242 X3 -4.29325 0.00043 0.00165 -0.01977 -0.03129 -4.32454 Y3 2.21932 0.00042 -0.00884 -0.00856 -0.01987 2.19945 Z3 -2.78511 -0.00001 0.00569 -0.00146 0.00392 -2.78119 X4 0.97281 0.00094 -0.00444 0.01837 0.00967 0.98248 Y4 2.64129 0.00006 -0.00017 -0.01468 -0.00238 2.63891 Z4 3.03614 0.00004 -0.00048 0.01846 0.00845 3.04459 X5 3.79206 0.00152 -0.00312 0.01342 0.00573 3.79779 Y5 3.76495 0.00082 -0.00258 -0.01681 -0.00955 3.75540 Z5 2.53500 -0.00023 0.00199 0.00908 -0.00594 2.52906 X6 5.78342 -0.00245 -0.00243 0.01109 0.00389 5.78731 Y6 4.56744 -0.00114 -0.00353 -0.01810 -0.01360 4.55384 Z6 2.19945 0.00033 0.00371 0.00094 -0.01768 2.18177 X7 3.17895 -0.00042 -0.00323 0.02507 0.01315 3.19210 Y7 -3.88619 -0.00007 0.00307 -0.05159 -0.04045 -3.92663 Z7 1.86675 -0.00012 -0.00110 -0.01502 -0.00974 1.85700 X8 4.88088 0.00014 -0.00111 0.02649 0.01525 4.89613 Y8 -2.44357 0.00002 0.00382 -0.02315 -0.01589 -2.45947 Z8 0.48633 0.00011 0.00136 0.01640 0.01728 0.50361 X9 4.13340 -0.00034 0.00224 0.03381 0.02302 4.15642 Y9 -1.33802 0.00006 0.00352 0.01701 0.01768 -1.32034 Z9 -1.77321 -0.00030 -0.00038 0.03211 0.02901 -1.74420 X10 1.68630 0.00037 0.00352 0.03916 0.02817 1.71446 Y10 -1.68385 0.00012 0.00243 0.02973 0.02766 -1.65618 Z10 -2.65595 0.00008 -0.00461 0.01681 0.01413 -2.64182 X11 -0.01353 -0.00001 0.00132 0.03893 0.02716 0.01362 Y11 -3.13179 0.00008 0.00186 -0.00075 0.00124 -3.13054 Z11 -1.27764 -0.00018 -0.00700 -0.01572 -0.01393 -1.29157 X12 0.73018 0.00043 -0.00201 0.03141 0.01921 0.74939 Y12 -4.22892 -0.00006 0.00211 -0.04113 -0.03260 -4.26152 Z12 0.98511 0.00028 -0.00528 -0.03127 -0.02553 0.95958 X13 3.76006 -0.00002 -0.00582 0.01890 0.00665 3.76672 Y13 -4.74084 -0.00005 0.00324 -0.08250 -0.06628 -4.80712 Z13 3.63085 0.00010 0.00021 -0.02662 -0.01830 3.61255 X14 6.78788 -0.00032 -0.00210 0.02200 0.01093 6.79881 Y14 -2.17199 -0.00005 0.00458 -0.03263 -0.02332 -2.19532 Z14 1.17537 -0.00010 0.00461 0.02897 0.02948 1.20485 X15 5.45740 -0.00012 0.00390 0.03488 0.02465 5.48205 Y15 -0.20545 -0.00003 0.00403 0.03858 0.03617 -0.16928 Z15 -2.84399 -0.00002 0.00151 0.05700 0.05043 -2.79356 X16 1.10556 0.00001 0.00629 0.04354 0.03305 1.13861 Y16 -0.82702 0.00012 0.00193 0.06382 0.05636 -0.77066 Z16 -4.41975 -0.00002 -0.00610 0.03056 0.02464 -4.39511 X17 -1.91865 0.00031 0.00224 0.04372 0.03170 -1.88695 Y17 -3.41312 0.00005 0.00125 0.00637 0.00646 -3.40667 Z17 -1.96894 0.00012 -0.01028 -0.02827 -0.02610 -1.99505 X18 -0.59949 0.00007 -0.00365 0.03021 0.01750 -0.58199 Y18 -5.35039 0.00002 0.00150 -0.06327 -0.05172 -5.40212 Z18 2.06035 0.00008 -0.00722 -0.05570 -0.04657 2.01378 X19 -7.12411 -0.00041 -0.00143 -0.01924 -0.02983 -7.15393 Y19 0.44595 -0.00012 -0.00058 0.01748 0.02479 0.47074 Z19 0.33772 0.00073 0.00725 0.01344 0.02969 0.36741 X20 -4.93964 -0.00057 -0.00219 -0.01287 -0.01916 -4.95880 Y20 0.57208 0.00003 0.00448 0.02557 0.04681 0.61889 Z20 3.68554 -0.00084 0.00759 0.00053 0.01341 3.69895 X21 -10.24134 0.00076 0.00045 -0.00720 -0.01508 -10.25642 Y21 2.91463 -0.00059 0.00164 0.02362 0.03407 2.94870 Z21 0.23443 -0.00004 0.00114 0.00881 0.01634 0.25077 X22 0.99210 0.00018 0.00359 -0.02869 -0.03727 0.95483 Y22 6.29676 0.00005 -0.01138 -0.00408 -0.02132 6.27543 Z22 -3.19085 -0.00017 -0.00318 -0.00946 -0.03280 -3.22365 X23 -4.15920 0.00068 0.00533 -0.03780 -0.03736 -4.19656 Y23 7.64670 -0.00074 -0.00084 0.01402 0.02253 7.66923 Z23 1.32571 -0.00099 -0.00513 -0.04234 -0.06397 1.26174 Item Value Threshold Converged? Maximum Force 0.002451 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.066279 0.001800 NO RMS Displacement 0.029663 0.001200 NO Predicted change in Energy=-3.358977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.267237 2.920442 -0.749901 2 17 0 -4.062389 -1.663502 -0.636292 3 17 0 -2.288447 1.163899 -1.471743 4 17 0 0.519907 1.396449 1.611127 5 6 0 2.009706 1.987270 1.338319 6 7 0 3.062512 2.409789 1.154543 7 6 0 1.689186 -2.077885 0.982684 8 6 0 2.590922 -1.301493 0.266497 9 6 0 2.199481 -0.698695 -0.922989 10 6 0 0.907255 -0.876415 -1.397993 11 6 0 0.007210 -1.656611 -0.683468 12 6 0 0.396562 -2.255100 0.507789 13 1 0 1.993260 -2.543820 1.911679 14 1 0 3.597775 -1.161713 0.637582 15 1 0 2.900978 -0.089579 -1.478286 16 1 0 0.602525 -0.407816 -2.325791 17 1 0 -0.998531 -1.802732 -1.055734 18 1 0 -0.307977 -2.858678 1.065648 19 13 0 -3.785699 0.249105 0.194426 20 17 0 -2.624083 0.327505 1.957400 21 17 0 -5.427464 1.560385 0.132702 22 17 0 0.505275 3.320817 -1.705880 23 17 0 -2.220726 4.058383 0.667683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.370132 0.000000 3 Cl 2.156239 3.440792 0.000000 4 Cl 3.330299 5.950767 4.176723 0.000000 5 C 3.996227 7.355104 5.200817 1.625728 0.000000 6 N 4.757563 8.400179 6.089530 2.774917 1.149216 7 C 6.060162 5.989442 5.688140 3.719294 4.093249 8 C 5.808889 6.724034 5.736539 3.657325 3.507503 9 C 5.014604 6.342244 4.889978 3.692200 3.516239 10 C 4.423185 5.088915 3.792207 3.790878 4.111385 11 C 4.751636 4.069878 3.721115 3.853466 4.623362 12 C 5.579986 4.641244 4.776753 3.816593 4.614078 13 H 6.897319 6.628575 6.597555 4.217442 4.567252 14 H 6.500572 7.781559 6.671232 4.118890 3.595704 15 H 5.192764 7.188510 5.338669 4.173997 3.611223 16 H 4.129981 5.117869 3.399619 4.331458 4.598075 17 H 4.740686 3.095569 3.261571 4.433121 5.398619 18 H 6.133076 4.291929 5.151868 4.369101 5.378588 19 Al 3.790836 2.103501 2.419655 4.675648 6.157631 20 Cl 3.986707 3.572124 3.545593 3.338746 4.960855 21 Cl 4.465000 3.584442 3.547516 6.130566 7.546339 22 Cl 2.053289 6.844780 3.537230 3.834833 3.648124 23 Cl 2.052704 6.150776 3.599967 3.935359 4.757711 6 7 8 9 10 6 N 0.000000 7 C 4.696252 0.000000 8 C 3.845080 1.388825 0.000000 9 C 3.837139 2.407105 1.389773 0.000000 10 C 4.686119 2.778952 2.405401 1.388186 0.000000 11 C 5.408213 2.404700 2.775628 2.404376 1.389005 12 C 5.411726 1.388456 2.404747 2.778496 2.406987 13 H 5.123944 1.082861 2.146439 3.388563 3.861810 14 H 3.648202 2.145036 1.082126 2.145925 3.385832 15 H 3.633830 3.387946 2.146890 1.082348 2.144875 16 H 5.109125 3.862121 3.387084 2.145398 1.083169 17 H 6.254816 3.384476 3.857941 3.385823 2.146444 18 H 6.254986 2.145969 3.386308 3.861029 3.387578 19 Al 7.244886 6.000883 6.562838 6.161925 5.081969 20 Cl 6.108834 5.033912 5.719184 5.711086 5.017812 21 Cl 8.593331 8.037797 8.514855 8.024226 6.957707 22 Cl 3.943533 6.146219 5.441134 4.431673 4.227663 23 Cl 5.555853 7.282886 7.213958 6.685676 6.197057 11 12 13 14 15 11 C 0.000000 12 C 1.388840 0.000000 13 H 3.386196 2.145627 0.000000 14 H 3.857753 3.385279 2.471440 0.000000 15 H 3.385443 3.860839 4.282419 2.472224 0.000000 16 H 2.147351 3.388813 4.944979 4.280358 2.470309 17 H 1.082334 2.143717 4.278500 4.940066 4.280142 18 H 2.145627 1.082537 2.471962 4.279934 4.943369 19 Al 4.334583 4.884725 6.644227 7.530105 6.901038 20 Cl 4.223104 4.230309 5.437504 6.532321 6.519525 21 Cl 6.367957 6.972653 8.664664 9.440321 8.641794 22 Cl 5.105701 6.000250 7.049454 5.928612 4.173966 23 Cl 6.280961 6.836361 7.930592 7.816986 6.931279 16 17 18 19 20 16 H 0.000000 17 H 2.474311 0.000000 18 H 4.282242 2.468228 0.000000 19 Al 5.102896 3.679842 4.744670 0.000000 20 Cl 5.412710 4.032283 4.038729 2.112718 0.000000 21 Cl 6.802850 5.686684 6.826980 2.102060 3.564893 22 Cl 3.781065 5.379114 6.821210 5.608835 5.672074 23 Cl 6.072773 6.230296 7.187679 4.145324 3.968062 21 22 23 21 Cl 0.000000 22 Cl 6.455764 0.000000 23 Cl 4.099922 3.689023 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.228556 -2.034513 -0.718033 2 17 0 2.669101 2.748973 -0.699948 3 17 0 1.138239 -0.232913 -1.477034 4 17 0 -1.740997 -0.565937 1.530309 5 6 0 -3.173218 -1.277301 1.237572 6 7 0 -4.185249 -1.784662 1.039894 7 6 0 -3.145655 2.784956 0.735578 8 6 0 -3.963893 1.917184 0.024034 9 6 0 -3.491186 1.303200 -1.129673 10 6 0 -2.201444 1.560964 -1.573726 11 6 0 -1.385122 2.432340 -0.864037 12 6 0 -1.855481 3.042253 0.291664 13 1 0 -3.512841 3.259770 1.636863 14 1 0 -4.968745 1.715075 0.371051 15 1 0 -4.127403 0.623080 -1.681163 16 1 0 -1.833443 1.083589 -2.473694 17 1 0 -0.381815 2.640639 -1.212509 18 1 0 -1.215901 3.717177 0.846014 19 13 0 2.509686 0.852149 0.195240 20 17 0 1.302006 0.749738 1.925730 21 17 0 4.245793 -0.332460 0.231202 22 17 0 -1.478058 -2.602166 -1.708607 23 17 0 1.218960 -3.045090 0.769054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509840 0.1715950 0.1312164 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2487.2221743305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2487.2007655054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26259 LenP2D= 57787. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.48D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 0.001329 0.000078 -0.005501 Ang= 0.65 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21147075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 2628 2387. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2630 1413. Error on total polarization charges = 0.01922 SCF Done: E(RwB97XD) = -4031.88260223 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79164-101.75293-101.71441-101.71409-101.68977 Alpha occ. eigenvalues -- -101.68508-101.68395 -56.28793 -56.25015 -14.46961 Alpha occ. eigenvalues -- -10.39656 -10.29244 -10.29214 -10.29206 -10.29156 Alpha occ. eigenvalues -- -10.29144 -10.29118 -9.67513 -9.64053 -9.60158 Alpha occ. eigenvalues -- -9.60128 -9.57729 -9.57259 -9.57146 -7.42270 Alpha occ. eigenvalues -- -7.41271 -7.41209 -7.38323 -7.38074 -7.37915 Alpha occ. eigenvalues -- -7.34479 -7.34448 -7.34098 -7.34073 -7.34055 Alpha occ. eigenvalues -- -7.34021 -7.32013 -7.31689 -7.31645 -7.31551 Alpha occ. eigenvalues -- -7.31439 -7.31203 -7.31183 -7.31089 -7.31069 Alpha occ. eigenvalues -- -4.35587 -4.31731 -2.89833 -2.89410 -2.89263 Alpha occ. eigenvalues -- -2.85876 -2.85565 -2.85545 -1.07617 -1.01658 Alpha occ. eigenvalues -- -0.98528 -0.96444 -0.94672 -0.93792 -0.92574 Alpha occ. eigenvalues -- -0.91121 -0.90821 -0.85179 -0.85154 -0.70174 Alpha occ. eigenvalues -- -0.70151 -0.67640 -0.62102 -0.59012 -0.55765 Alpha occ. eigenvalues -- -0.55147 -0.54373 -0.54175 -0.53980 -0.51614 Alpha occ. eigenvalues -- -0.51277 -0.51116 -0.50813 -0.49676 -0.49394 Alpha occ. eigenvalues -- -0.48452 -0.47122 -0.46803 -0.46508 -0.45235 Alpha occ. eigenvalues -- -0.45111 -0.44318 -0.43582 -0.43111 -0.42979 Alpha occ. eigenvalues -- -0.42857 -0.42739 -0.42651 -0.42423 -0.42238 Alpha occ. eigenvalues -- -0.41452 -0.41124 -0.40072 -0.33914 -0.33858 Alpha virt. eigenvalues -- 0.00233 0.01569 0.04561 0.04855 0.05674 Alpha virt. eigenvalues -- 0.06491 0.07270 0.07473 0.08815 0.10121 Alpha virt. eigenvalues -- 0.10490 0.12211 0.12481 0.14114 0.14858 Alpha virt. eigenvalues -- 0.15399 0.15662 0.17200 0.17493 0.17837 Alpha virt. eigenvalues -- 0.18722 0.19206 0.19312 0.20016 0.20369 Alpha virt. eigenvalues -- 0.20854 0.21719 0.22561 0.22690 0.23792 Alpha virt. eigenvalues -- 0.23973 0.24768 0.25818 0.26148 0.27191 Alpha virt. eigenvalues -- 0.27676 0.27902 0.28740 0.28846 0.29490 Alpha virt. eigenvalues -- 0.29585 0.29937 0.30341 0.30613 0.30752 Alpha virt. eigenvalues -- 0.31237 0.31631 0.32387 0.33512 0.33995 Alpha virt. eigenvalues -- 0.34043 0.34696 0.34798 0.36504 0.37859 Alpha virt. eigenvalues -- 0.38570 0.39321 0.39446 0.39994 0.40293 Alpha virt. eigenvalues -- 0.40486 0.41151 0.41594 0.41858 0.42210 Alpha virt. eigenvalues -- 0.42492 0.42660 0.43067 0.44093 0.44653 Alpha virt. eigenvalues -- 0.45023 0.45664 0.45973 0.46466 0.46776 Alpha virt. eigenvalues -- 0.48152 0.48447 0.48717 0.49219 0.49527 Alpha virt. eigenvalues -- 0.49900 0.50125 0.50715 0.50964 0.51133 Alpha virt. eigenvalues -- 0.51806 0.52111 0.52458 0.53148 0.53312 Alpha virt. eigenvalues -- 0.53443 0.53752 0.54300 0.54840 0.56035 Alpha virt. eigenvalues -- 0.56390 0.57099 0.57390 0.57714 0.58052 Alpha virt. eigenvalues -- 0.58084 0.58512 0.59356 0.59718 0.60785 Alpha virt. eigenvalues -- 0.61016 0.62027 0.62354 0.62880 0.63831 Alpha virt. eigenvalues -- 0.64432 0.65693 0.66274 0.66450 0.67060 Alpha virt. eigenvalues -- 0.67746 0.68280 0.68744 0.69607 0.70736 Alpha virt. eigenvalues -- 0.71399 0.71727 0.72571 0.72957 0.73341 Alpha virt. eigenvalues -- 0.74199 0.75326 0.75462 0.76110 0.76534 Alpha virt. eigenvalues -- 0.77720 0.78243 0.78669 0.79651 0.81105 Alpha virt. eigenvalues -- 0.81643 0.82388 0.82828 0.82985 0.83735 Alpha virt. eigenvalues -- 0.84574 0.84991 0.85314 0.86316 0.86936 Alpha virt. eigenvalues -- 0.87702 0.87877 0.88221 0.89494 0.89707 Alpha virt. eigenvalues -- 0.90528 0.91140 0.92158 0.93305 0.94383 Alpha virt. eigenvalues -- 0.95225 0.95711 0.97863 0.99226 1.01142 Alpha virt. eigenvalues -- 1.02049 1.03382 1.04011 1.05024 1.05568 Alpha virt. eigenvalues -- 1.06579 1.07620 1.08576 1.09043 1.09595 Alpha virt. eigenvalues -- 1.10307 1.10837 1.11826 1.12379 1.13171 Alpha virt. eigenvalues -- 1.13753 1.14254 1.15519 1.16698 1.16762 Alpha virt. eigenvalues -- 1.17443 1.17695 1.18004 1.18194 1.18459 Alpha virt. eigenvalues -- 1.18763 1.18820 1.19751 1.20141 1.21196 Alpha virt. eigenvalues -- 1.21400 1.23988 1.25371 1.25624 1.26669 Alpha virt. eigenvalues -- 1.27803 1.27975 1.28659 1.29036 1.30793 Alpha virt. eigenvalues -- 1.32319 1.32881 1.33871 1.34849 1.35592 Alpha virt. eigenvalues -- 1.37873 1.38196 1.39970 1.41661 1.43348 Alpha virt. eigenvalues -- 1.43829 1.44829 1.45721 1.48088 1.50712 Alpha virt. eigenvalues -- 1.52625 1.55811 1.56321 1.57718 1.58891 Alpha virt. eigenvalues -- 1.62473 1.63883 1.65444 1.66372 1.67105 Alpha virt. eigenvalues -- 1.68179 1.68955 1.70119 1.71017 1.72530 Alpha virt. eigenvalues -- 1.76050 1.78143 1.78651 1.81107 1.81568 Alpha virt. eigenvalues -- 1.82901 1.83201 1.83296 1.84113 1.85031 Alpha virt. eigenvalues -- 1.85382 1.85827 1.86010 1.86555 1.86975 Alpha virt. eigenvalues -- 1.87642 1.87822 1.88342 1.88701 1.89523 Alpha virt. eigenvalues -- 1.89795 1.90444 1.91014 1.91481 1.92007 Alpha virt. eigenvalues -- 1.92925 1.93906 1.94278 1.95140 1.95748 Alpha virt. eigenvalues -- 1.96383 1.96751 1.97185 1.97804 1.98803 Alpha virt. eigenvalues -- 1.99120 1.99908 2.00566 2.01441 2.01817 Alpha virt. eigenvalues -- 2.02285 2.02865 2.03273 2.04325 2.05645 Alpha virt. eigenvalues -- 2.06114 2.06738 2.07221 2.08009 2.08490 Alpha virt. eigenvalues -- 2.09067 2.09335 2.10110 2.11865 2.12144 Alpha virt. eigenvalues -- 2.12352 2.13089 2.13449 2.13827 2.14283 Alpha virt. eigenvalues -- 2.14750 2.14861 2.15035 2.15240 2.15694 Alpha virt. eigenvalues -- 2.16613 2.16813 2.16918 2.17195 2.17327 Alpha virt. eigenvalues -- 2.17803 2.18031 2.18266 2.18743 2.18911 Alpha virt. eigenvalues -- 2.20144 2.20592 2.20896 2.21653 2.25069 Alpha virt. eigenvalues -- 2.25998 2.27329 2.29156 2.29530 2.30454 Alpha virt. eigenvalues -- 2.30832 2.31323 2.32181 2.32708 2.32925 Alpha virt. eigenvalues -- 2.33342 2.33736 2.34605 2.35800 2.36252 Alpha virt. eigenvalues -- 2.36593 2.37015 2.37174 2.37646 2.37875 Alpha virt. eigenvalues -- 2.38721 2.39447 2.39701 2.40164 2.41244 Alpha virt. eigenvalues -- 2.41314 2.42591 2.43397 2.44424 2.44898 Alpha virt. eigenvalues -- 2.45797 2.46062 2.46525 2.47128 2.47425 Alpha virt. eigenvalues -- 2.49143 2.50111 2.50893 2.51522 2.52145 Alpha virt. eigenvalues -- 2.52457 2.54614 2.57206 2.58752 2.59700 Alpha virt. eigenvalues -- 2.60180 2.61018 2.62067 2.62794 2.66776 Alpha virt. eigenvalues -- 2.67780 2.69370 2.70851 2.70955 2.71588 Alpha virt. eigenvalues -- 2.73727 2.73771 2.77924 2.78348 2.78998 Alpha virt. eigenvalues -- 2.82306 2.82812 2.83706 2.84802 2.85189 Alpha virt. eigenvalues -- 2.86160 2.87925 2.90052 2.90634 2.91102 Alpha virt. eigenvalues -- 2.91807 2.92239 2.94733 2.95740 2.97680 Alpha virt. eigenvalues -- 2.97784 3.00573 3.01169 3.01714 3.05716 Alpha virt. eigenvalues -- 3.05876 3.06435 3.08500 3.09953 3.10347 Alpha virt. eigenvalues -- 3.13370 3.13837 3.14355 3.14622 3.14812 Alpha virt. eigenvalues -- 3.14853 3.15509 3.16637 3.21285 3.21496 Alpha virt. eigenvalues -- 3.22862 3.23982 3.25539 3.26787 3.27857 Alpha virt. eigenvalues -- 3.29419 3.30987 3.31923 3.32039 3.34320 Alpha virt. eigenvalues -- 3.36400 3.38310 3.38828 3.39696 3.39926 Alpha virt. eigenvalues -- 3.40111 3.40881 3.41113 3.41983 3.44104 Alpha virt. eigenvalues -- 3.49426 3.49638 3.49819 3.50256 3.53508 Alpha virt. eigenvalues -- 3.59319 3.59469 3.63323 3.64010 3.65643 Alpha virt. eigenvalues -- 3.68220 3.69587 3.70936 3.71139 3.77062 Alpha virt. eigenvalues -- 3.77639 3.81188 3.84715 3.85045 3.85467 Alpha virt. eigenvalues -- 3.85914 3.86121 3.86348 3.86554 3.89200 Alpha virt. eigenvalues -- 3.90680 3.91388 3.92812 3.94392 3.96269 Alpha virt. eigenvalues -- 3.96757 3.97085 3.98801 4.00216 4.00600 Alpha virt. eigenvalues -- 4.03016 4.03039 4.03336 4.07313 4.07713 Alpha virt. eigenvalues -- 4.15410 4.18787 4.19091 4.23726 4.24332 Alpha virt. eigenvalues -- 4.25175 4.29774 4.32017 4.32374 4.33111 Alpha virt. eigenvalues -- 4.35972 4.36056 4.40349 4.40579 4.40686 Alpha virt. eigenvalues -- 4.41371 4.41508 4.51683 4.55029 4.55340 Alpha virt. eigenvalues -- 4.57330 4.57508 4.63685 4.67401 4.67661 Alpha virt. eigenvalues -- 4.68941 4.73893 4.74462 4.75227 4.76324 Alpha virt. eigenvalues -- 4.81180 4.84670 4.85307 4.85816 4.86505 Alpha virt. eigenvalues -- 4.86826 4.90826 4.96313 5.07636 5.08110 Alpha virt. eigenvalues -- 5.11117 5.11680 5.14717 5.22199 5.22842 Alpha virt. eigenvalues -- 5.30287 5.30732 5.31312 5.44496 5.45298 Alpha virt. eigenvalues -- 5.52568 5.53415 5.55327 5.63462 5.63882 Alpha virt. eigenvalues -- 5.66207 5.66907 5.68119 5.87206 5.87278 Alpha virt. eigenvalues -- 5.91829 5.94659 6.26314 6.26364 6.32019 Alpha virt. eigenvalues -- 6.89467 7.89272 7.98124 8.09027 8.11662 Alpha virt. eigenvalues -- 8.12587 8.13227 8.13960 8.14181 8.14750 Alpha virt. eigenvalues -- 8.15537 8.15974 8.16599 8.17503 8.18217 Alpha virt. eigenvalues -- 8.19209 8.19671 8.20236 8.21174 8.21925 Alpha virt. eigenvalues -- 8.23126 8.23504 8.24709 8.25439 8.25848 Alpha virt. eigenvalues -- 8.27094 8.27724 8.29449 8.29916 8.29994 Alpha virt. eigenvalues -- 8.30850 8.31589 8.33356 8.33629 8.35693 Alpha virt. eigenvalues -- 8.37902 8.43673 8.47761 9.25588 9.48300 Alpha virt. eigenvalues -- 9.49968 9.52712 9.54782 9.56187 10.80804 Alpha virt. eigenvalues -- 10.82094 10.83709 10.85352 10.86560 10.87058 Alpha virt. eigenvalues -- 10.88202 10.88783 10.89256 10.89947 10.90960 Alpha virt. eigenvalues -- 10.93076 10.95567 11.00569 11.13528 11.16833 Alpha virt. eigenvalues -- 11.22838 11.25626 11.26747 11.27001 11.45479 Alpha virt. eigenvalues -- 22.57413 22.70996 23.28037 23.28897 23.38865 Alpha virt. eigenvalues -- 23.39592 24.25380 24.96074 25.00931 25.02862 Alpha virt. eigenvalues -- 25.07821 25.27105 25.49058 26.63344 32.26173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971656 -0.000479 0.362329 0.046269 -0.000799 -0.000680 2 Cl -0.000479 16.835995 -0.015580 -0.000001 -0.000000 -0.000000 3 Cl 0.362329 -0.015580 16.603790 -0.001084 0.000154 0.000001 4 Cl 0.046269 -0.000001 -0.001084 16.519986 0.377828 -0.049107 5 C -0.000799 -0.000000 0.000154 0.377828 4.795748 0.853396 6 N -0.000680 -0.000000 0.000001 -0.049107 0.853396 6.260794 7 C 0.000135 0.000098 -0.000117 0.000360 -0.002352 -0.000349 8 C -0.000280 -0.000001 0.000151 -0.001288 0.003094 -0.001781 9 C 0.000234 -0.000000 -0.000872 0.000014 0.001485 -0.001686 10 C 0.001539 -0.000171 -0.003091 -0.003605 -0.000625 -0.000299 11 C 0.000084 -0.009011 -0.002211 0.000446 -0.000394 0.000045 12 C -0.000218 0.000865 0.001184 -0.004173 0.000349 0.000068 13 H 0.000005 -0.000001 -0.000001 0.000026 -0.000048 -0.000006 14 H 0.000001 -0.000000 0.000001 -0.000155 0.000532 0.000687 15 H 0.000075 0.000000 -0.000005 -0.000184 0.000594 0.000732 16 H 0.000186 -0.000015 0.000358 -0.000072 -0.000090 -0.000005 17 H -0.000252 0.009660 -0.001139 -0.000062 -0.000008 -0.000000 18 H -0.000004 0.000953 0.000024 -0.000229 0.000004 0.000001 19 Al 0.006090 0.465360 0.192096 -0.000729 0.000096 -0.000001 20 Cl 0.010040 -0.015725 -0.016455 -0.000509 0.000383 -0.000009 21 Cl 0.002157 -0.015388 -0.015185 0.000002 0.000000 -0.000000 22 Cl 0.503990 -0.000001 -0.012915 -0.004949 0.003154 -0.001195 23 Cl 0.505810 -0.000008 -0.012972 -0.003442 0.000463 0.000013 7 8 9 10 11 12 1 Al 0.000135 -0.000280 0.000234 0.001539 0.000084 -0.000218 2 Cl 0.000098 -0.000001 -0.000000 -0.000171 -0.009011 0.000865 3 Cl -0.000117 0.000151 -0.000872 -0.003091 -0.002211 0.001184 4 Cl 0.000360 -0.001288 0.000014 -0.003605 0.000446 -0.004173 5 C -0.002352 0.003094 0.001485 -0.000625 -0.000394 0.000349 6 N -0.000349 -0.001781 -0.001686 -0.000299 0.000045 0.000068 7 C 4.949960 0.431925 -0.043936 -0.034412 -0.034582 0.457570 8 C 0.431925 5.056362 0.406565 -0.021935 -0.053368 -0.025853 9 C -0.043936 0.406565 5.028973 0.412350 -0.025908 -0.032616 10 C -0.034412 -0.021935 0.412350 5.057942 0.407552 -0.029231 11 C -0.034582 -0.053368 -0.025908 0.407552 5.040979 0.439828 12 C 0.457570 -0.025853 -0.032616 -0.029231 0.439828 4.967419 13 H 0.447160 -0.040501 0.007908 -0.003054 0.008916 -0.040742 14 H -0.039629 0.453001 -0.045149 0.008908 -0.003329 0.008547 15 H 0.008571 -0.044436 0.454848 -0.043586 0.009499 -0.003350 16 H -0.001842 0.006173 -0.030195 0.440858 -0.039279 0.005644 17 H 0.002924 -0.000905 0.003201 -0.030797 0.420167 -0.025822 18 H -0.034899 0.007720 -0.002786 0.008328 -0.041893 0.443456 19 Al -0.000112 0.000030 -0.000141 -0.000081 0.001322 0.000960 20 Cl -0.000583 0.000035 0.000032 -0.000633 0.000258 0.000635 21 Cl -0.000001 0.000000 -0.000000 0.000010 -0.000040 0.000001 22 Cl 0.000078 -0.000275 -0.000303 -0.001753 -0.000210 -0.000027 23 Cl 0.000001 0.000001 0.000001 -0.000022 -0.000007 0.000003 13 14 15 16 17 18 1 Al 0.000005 0.000001 0.000075 0.000186 -0.000252 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000015 0.009660 0.000953 3 Cl -0.000001 0.000001 -0.000005 0.000358 -0.001139 0.000024 4 Cl 0.000026 -0.000155 -0.000184 -0.000072 -0.000062 -0.000229 5 C -0.000048 0.000532 0.000594 -0.000090 -0.000008 0.000004 6 N -0.000006 0.000687 0.000732 -0.000005 -0.000000 0.000001 7 C 0.447160 -0.039629 0.008571 -0.001842 0.002924 -0.034899 8 C -0.040501 0.453001 -0.044436 0.006173 -0.000905 0.007720 9 C 0.007908 -0.045149 0.454848 -0.030195 0.003201 -0.002786 10 C -0.003054 0.008908 -0.043586 0.440858 -0.030797 0.008328 11 C 0.008916 -0.003329 0.009499 -0.039279 0.420167 -0.041893 12 C -0.040742 0.008547 -0.003350 0.005644 -0.025822 0.443456 13 H 0.487821 -0.004458 -0.000100 0.000031 -0.000129 -0.004387 14 H -0.004458 0.483086 -0.004387 -0.000115 0.000040 -0.000113 15 H -0.000100 -0.004387 0.484270 -0.003917 -0.000140 0.000025 16 H 0.000031 -0.000115 -0.003917 0.477695 -0.002877 -0.000097 17 H -0.000129 0.000040 -0.000140 -0.002877 0.480913 -0.004115 18 H -0.004387 -0.000113 0.000025 -0.000097 -0.004115 0.488976 19 Al -0.000007 0.000001 -0.000003 0.000011 0.000746 0.000369 20 Cl -0.000023 0.000001 0.000001 -0.000005 -0.001028 0.000797 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000008 0.000000 22 Cl 0.000000 -0.000004 0.000631 0.001302 -0.000029 -0.000000 23 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.006090 0.010040 0.002157 0.503990 0.505810 2 Cl 0.465360 -0.015725 -0.015388 -0.000001 -0.000008 3 Cl 0.192096 -0.016455 -0.015185 -0.012915 -0.012972 4 Cl -0.000729 -0.000509 0.000002 -0.004949 -0.003442 5 C 0.000096 0.000383 0.000000 0.003154 0.000463 6 N -0.000001 -0.000009 -0.000000 -0.001195 0.000013 7 C -0.000112 -0.000583 -0.000001 0.000078 0.000001 8 C 0.000030 0.000035 0.000000 -0.000275 0.000001 9 C -0.000141 0.000032 -0.000000 -0.000303 0.000001 10 C -0.000081 -0.000633 0.000010 -0.001753 -0.000022 11 C 0.001322 0.000258 -0.000040 -0.000210 -0.000007 12 C 0.000960 0.000635 0.000001 -0.000027 0.000003 13 H -0.000007 -0.000023 -0.000000 0.000000 0.000000 14 H 0.000001 0.000001 0.000000 -0.000004 0.000000 15 H -0.000003 0.000001 -0.000000 0.000631 0.000000 16 H 0.000011 -0.000005 0.000001 0.001302 0.000000 17 H 0.000746 -0.001028 0.000008 -0.000029 0.000000 18 H 0.000369 0.000797 0.000000 -0.000000 0.000000 19 Al 10.899578 0.440811 0.470549 0.000072 0.003582 20 Cl 0.440811 16.874297 -0.016061 -0.000017 -0.003744 21 Cl 0.470549 -0.016061 16.834237 -0.000004 -0.001543 22 Cl 0.000072 -0.000017 -0.000004 16.663616 -0.011190 23 Cl 0.003582 -0.003744 -0.001543 -0.011190 16.658196 Mulliken charges: 1 1 Al 0.592111 2 Cl -0.256551 3 Cl -0.078458 4 Cl 0.124657 5 C -0.032964 6 N -0.060618 7 C -0.105970 8 C -0.174434 9 C -0.132017 10 C -0.164193 11 C -0.118863 12 C -0.164495 13 H 0.141590 14 H 0.142534 15 H 0.140861 16 H 0.146251 17 H 0.149643 18 H 0.137870 19 Al 0.519402 20 Cl -0.272498 21 Cl -0.258744 22 Cl -0.139971 23 Cl -0.135143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.592111 2 Cl -0.256551 3 Cl -0.078458 4 Cl 0.124657 5 C -0.032964 6 N -0.060618 7 C 0.035621 8 C -0.031899 9 C 0.008844 10 C -0.017942 11 C 0.030780 12 C -0.026625 19 Al 0.519402 20 Cl -0.272498 21 Cl -0.258744 22 Cl -0.139971 23 Cl -0.135143 Electronic spatial extent (au): = 8294.4580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0308 Y= -2.1798 Z= -2.0016 Tot= 3.1337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.6357 YY= -164.3615 ZZ= -153.5757 XY= -12.3626 XZ= -4.3165 YZ= 9.4028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7781 YY= 4.4961 ZZ= 15.2819 XY= -12.3626 XZ= -4.3165 YZ= 9.4028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.6733 YYY= -41.3976 ZZZ= -4.1325 XYY= 29.2944 XXY= 27.7660 XXZ= -5.9162 XZZ= 1.8680 YZZ= -13.8369 YYZ= 8.6446 XYZ= -10.8058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6563.0732 YYYY= -3713.9186 ZZZZ= -1410.9686 XXXY= -205.1077 XXXZ= 58.1478 YYYX= -23.3452 YYYZ= 104.1574 ZZZX= -27.9387 ZZZY= 20.5382 XXYY= -1769.1710 XXZZ= -1225.2996 YYZZ= -832.4135 XXYZ= 117.0734 YYXZ= -35.5996 ZZXY= -6.2342 N-N= 2.487200765505D+03 E-N=-1.454713693831D+04 KE= 4.024824605251D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26259 LenP2D= 57787. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000635742 -0.000806366 -0.000206408 2 17 -0.000067962 -0.000057650 -0.000053817 3 17 0.000481488 0.000525727 -0.000199891 4 17 -0.000070678 -0.000332286 0.000340381 5 6 0.000839911 0.000609364 -0.000104103 6 7 -0.000725554 -0.000412819 0.000057393 7 6 0.000280584 0.000139581 0.000043291 8 6 -0.000219622 0.000120599 -0.000369733 9 6 0.000212064 -0.000309119 0.000518970 10 6 -0.000224273 -0.000114123 -0.000066636 11 6 0.000126947 -0.000087897 0.000387061 12 6 -0.000294355 0.000291073 -0.000517958 13 1 -0.000056690 0.000289845 -0.000477999 14 1 -0.000003507 0.000053389 -0.000067227 15 1 -0.000062107 -0.000096517 0.000191766 16 1 0.000118032 -0.000302664 0.000533214 17 1 -0.000044856 0.000045927 0.000037602 18 1 0.000119805 0.000171356 -0.000230602 19 13 -0.000293267 -0.000190368 0.000160772 20 17 0.000057284 0.000022360 0.000115381 21 17 -0.000017005 0.000018018 -0.000065388 22 17 0.000600462 0.000153947 -0.000386392 23 17 -0.000120958 0.000268622 0.000360323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839911 RMS 0.000315105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 19 20 DE= -1.30D-05 DEPred=-3.36D-05 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.46D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00001 0.00029 0.00031 0.00069 0.00086 Eigenvalues --- 0.00123 0.00165 0.00187 0.00232 0.00259 Eigenvalues --- 0.00389 0.00687 0.00711 0.01197 0.01585 Eigenvalues --- 0.01588 0.02372 0.02764 0.03250 0.03377 Eigenvalues --- 0.04587 0.05353 0.06474 0.06776 0.06778 Eigenvalues --- 0.06895 0.07044 0.07077 0.07105 0.07622 Eigenvalues --- 0.09511 0.09517 0.09534 0.10465 0.12686 Eigenvalues --- 0.12749 0.16252 0.18242 0.20392 0.22987 Eigenvalues --- 0.26782 0.29747 0.29762 0.30967 0.33736 Eigenvalues --- 0.42387 0.43214 0.43541 0.58635 0.58939 Eigenvalues --- 0.64392 0.66102 0.67267 0.67321 0.76281 Eigenvalues --- 0.99246 1.07742 1.21589 1.21667 1.46730 Eigenvalues --- 1.57563 1.57608 2.89914 RFO step: Lambda=-8.06275319D-05 EMin= 1.45052643D-05 Quartic linear search produced a step of -0.36770. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 B after Tr= -0.006281 -0.001892 -0.007163 Rot= 1.000000 0.000508 -0.000129 -0.000322 Ang= 0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.39473 -0.00064 0.01650 -0.04292 -0.03663 -2.43136 Y1 5.51884 -0.00081 -0.00212 0.00165 -0.00539 5.51344 Z1 -1.41711 -0.00021 0.01487 -0.04144 -0.03871 -1.45582 X2 -7.67680 -0.00007 0.02017 -0.04057 -0.02498 -7.70179 Y2 -3.14356 -0.00006 -0.00641 0.00871 -0.00582 -3.14938 Z2 -1.20242 -0.00005 -0.02361 -0.03225 -0.05784 -1.26026 X3 -4.32454 0.00048 0.01151 -0.04528 -0.04221 -4.36675 Y3 2.19945 0.00053 0.00731 0.01126 0.01101 2.21046 Z3 -2.78119 -0.00020 -0.00144 -0.03897 -0.04870 -2.82989 X4 0.98248 -0.00007 -0.00355 0.06227 0.05154 1.03403 Y4 2.63891 -0.00033 0.00087 -0.00978 -0.00699 2.63192 Z4 3.04459 0.00034 -0.00311 0.05651 0.04330 3.08789 X5 3.79779 0.00084 -0.00211 0.04922 0.03907 3.83686 Y5 3.75540 0.00061 0.00351 -0.00015 0.00650 3.76190 Z5 2.52906 -0.00010 0.00218 -0.00363 -0.01343 2.51563 X6 5.78731 -0.00073 -0.00143 0.04123 0.03113 5.81844 Y6 4.55384 -0.00041 0.00500 0.00599 0.01502 4.56886 Z6 2.18177 0.00006 0.00650 -0.04964 -0.05644 2.12532 X7 3.19210 0.00028 -0.00483 0.02177 0.01368 3.20578 Y7 -3.92663 0.00014 0.01487 -0.04140 -0.02446 -3.95110 Z7 1.85700 0.00004 0.00358 0.00180 0.00140 1.85841 X8 4.89613 -0.00022 -0.00561 0.02983 0.01968 4.91581 Y8 -2.45947 0.00012 0.00584 -0.04014 -0.03250 -2.49197 Z8 0.50361 -0.00037 -0.00635 0.01306 0.00080 0.50440 X9 4.15642 0.00021 -0.00846 0.02484 0.01050 4.16691 Y9 -1.32034 -0.00031 -0.00650 0.00675 -0.00070 -1.32104 Z9 -1.74420 0.00052 -0.01067 0.03865 0.02107 -1.72312 X10 1.71446 -0.00022 -0.01036 0.01178 -0.00449 1.70998 Y10 -1.65618 -0.00011 -0.01017 0.05354 0.03995 -1.61623 Z10 -2.64182 -0.00007 -0.00519 0.05326 0.04210 -2.59973 X11 0.01362 0.00013 -0.00999 0.00357 -0.01104 0.00259 Y11 -3.13054 -0.00009 -0.00046 0.05222 0.04861 -3.08193 Z11 -1.29157 0.00039 0.00512 0.04164 0.04272 -1.24885 X12 0.74939 -0.00029 -0.00706 0.00915 -0.00121 0.74819 Y12 -4.26152 0.00029 0.01199 0.00431 0.01589 -4.24563 Z12 0.95958 -0.00052 0.00939 0.01596 0.02230 0.98188 X13 3.76672 -0.00006 -0.00245 0.02618 0.02151 3.78823 Y13 -4.80712 0.00029 0.02437 -0.07848 -0.04991 -4.85703 Z13 3.61255 -0.00048 0.00673 -0.01810 -0.01458 3.59797 X14 6.79881 -0.00000 -0.00402 0.03981 0.03127 6.83008 Y14 -2.19532 0.00005 0.00858 -0.07615 -0.06385 -2.25917 Z14 1.20485 -0.00007 -0.01084 0.00185 -0.01563 1.18922 X15 5.48205 -0.00006 -0.00906 0.03120 0.01525 5.49730 Y15 -0.16928 -0.00010 -0.01330 0.00842 -0.00604 -0.17532 Z15 -2.79356 0.00019 -0.01854 0.04822 0.02127 -2.77228 X16 1.13861 0.00012 -0.01215 0.00772 -0.01138 1.12723 Y16 -0.77066 -0.00030 -0.02072 0.09112 0.06484 -0.70582 Z16 -4.39511 0.00053 -0.00906 0.07359 0.05779 -4.33732 X17 -1.88695 -0.00004 -0.01166 -0.00653 -0.02283 -1.90978 Y17 -3.40667 0.00005 -0.00237 0.08773 0.08028 -3.32639 Z17 -1.99505 0.00004 0.00960 0.05257 0.05887 -1.93618 X18 -0.58199 0.00012 -0.00643 0.00349 -0.00524 -0.58723 Y18 -5.40212 0.00017 0.01902 0.00226 0.02108 -5.38103 Z18 2.01378 -0.00023 0.01712 0.00664 0.02221 2.03600 X19 -7.15393 -0.00029 0.01097 -0.02428 -0.01981 -7.17374 Y19 0.47074 -0.00019 -0.00911 0.00155 -0.01372 0.45702 Z19 0.36741 0.00016 -0.01092 -0.01780 -0.03450 0.33292 X20 -4.95880 0.00006 0.00705 0.00353 0.00486 -4.95394 Y20 0.61889 0.00002 -0.01721 -0.01376 -0.03233 0.58656 Z20 3.69895 0.00012 -0.00493 -0.03538 -0.04679 3.65216 X21 -10.25642 -0.00002 0.00554 -0.02346 -0.02602 -10.28244 Y21 2.94870 0.00002 -0.01253 0.00517 -0.01559 2.93311 Z21 0.25077 -0.00007 -0.00601 0.01676 0.00326 0.25403 X22 0.95483 0.00060 0.01370 -0.03384 -0.03129 0.92354 Y22 6.27543 0.00015 0.00784 -0.00950 -0.00624 6.26919 Z22 -3.22365 -0.00039 0.01206 -0.02897 -0.03068 -3.25433 X23 -4.19656 -0.00012 0.01374 -0.00427 -0.00138 -4.19795 Y23 7.66923 0.00027 -0.00829 -0.02808 -0.03964 7.62959 Z23 1.26174 0.00036 0.02352 0.01052 0.02021 1.28195 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.080283 0.001800 NO RMS Displacement 0.032135 0.001200 NO Predicted change in Energy=-4.240004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.286620 2.917589 -0.770384 2 17 0 -4.075610 -1.666582 -0.666902 3 17 0 -2.310783 1.169724 -1.497512 4 17 0 0.547183 1.392751 1.634042 5 6 0 2.030381 1.990711 1.331214 6 7 0 3.078986 2.417735 1.124673 7 6 0 1.696427 -2.090830 0.983426 8 6 0 2.601336 -1.318693 0.266918 9 6 0 2.205035 -0.699066 -0.911837 10 6 0 0.904880 -0.855273 -1.375717 11 6 0 0.001369 -1.630886 -0.660863 12 6 0 0.395923 -2.246690 0.519591 13 1 0 2.004645 -2.570231 1.903961 14 1 0 3.614322 -1.195502 0.629309 15 1 0 2.909046 -0.092774 -1.467030 16 1 0 0.596503 -0.373504 -2.295212 17 1 0 -1.010610 -1.760248 -1.024582 18 1 0 -0.310749 -2.847521 1.077402 19 13 0 -3.796180 0.241843 0.176172 20 17 0 -2.621510 0.310396 1.932638 21 17 0 -5.441232 1.552133 0.134428 22 17 0 0.488717 3.317514 -1.722116 23 17 0 -2.221459 4.037404 0.678380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.366917 0.000000 3 Cl 2.152360 3.442261 0.000000 4 Cl 3.386625 6.002006 4.245509 0.000000 5 C 4.034639 7.392657 5.246086 1.627616 0.000000 6 N 4.785354 8.430874 6.122337 2.778502 1.150905 7 C 6.087584 6.018303 5.730969 3.725507 4.109922 8 C 5.842797 6.750900 5.782245 3.666129 3.522907 9 C 5.029101 6.359448 4.922196 3.688586 3.506662 10 C 4.404950 5.095677 3.802097 3.773620 4.085811 11 C 4.728586 4.077139 3.726855 3.834955 4.604479 12 C 5.582541 4.662499 4.802796 3.809254 4.613648 13 H 6.935467 6.662988 6.646819 4.231108 4.596835 14 H 6.549495 7.812626 6.724919 4.137134 3.626774 15 H 5.210682 7.204338 5.370424 4.171550 3.597657 16 H 4.086875 5.113911 3.386767 4.308263 4.560317 17 H 4.692862 3.087221 3.240193 4.408674 5.372811 18 H 6.132139 4.314092 5.173836 4.361858 5.380873 19 Al 3.788598 2.104980 2.422516 4.723852 6.192049 20 Cl 3.985689 3.574976 3.549779 3.361737 4.982495 21 Cl 4.465865 3.587086 3.550940 6.175383 7.579554 22 Cl 2.053669 6.840159 3.535626 3.869357 3.668781 23 Cl 2.055925 6.146797 3.600843 3.946246 4.763747 6 7 8 9 10 6 N 0.000000 7 C 4.717900 0.000000 8 C 3.863261 1.388683 0.000000 9 C 3.824344 2.405767 1.389408 0.000000 10 C 4.657389 2.778256 2.406444 1.389241 0.000000 11 C 5.389917 2.405922 2.778142 2.405707 1.388858 12 C 5.414962 1.389513 2.406006 2.777951 2.405675 13 H 5.161521 1.082685 2.145297 3.386758 3.860940 14 H 3.686116 2.146004 1.082887 2.146548 3.387767 15 H 3.612265 3.386356 2.145726 1.082340 2.146258 16 H 5.064520 3.861154 3.387809 2.146415 1.082898 17 H 6.228935 3.386655 3.861230 3.388096 2.147412 18 H 6.262225 2.147130 3.387394 3.860324 3.385942 19 Al 7.273381 6.021773 6.585720 6.171196 5.070699 20 Cl 6.131015 5.031051 5.718975 5.692591 4.973874 21 Cl 8.621135 8.058421 8.540614 8.039152 6.953364 22 Cl 3.952632 6.166742 5.469353 4.442433 4.207770 23 Cl 5.560326 7.279982 7.219171 6.675087 6.158863 11 12 13 14 15 11 C 0.000000 12 C 1.388653 0.000000 13 H 3.387301 2.146892 0.000000 14 H 3.861028 3.387495 2.470967 0.000000 15 H 3.386780 3.860285 4.280107 2.471449 0.000000 16 H 2.146227 3.387060 4.943838 4.282025 2.472357 17 H 1.083110 2.144629 4.280678 4.944117 4.282515 18 H 2.144571 1.082376 2.474093 4.282071 4.942656 19 Al 4.316145 4.887173 6.674022 7.562197 6.911739 20 Cl 4.168251 4.200036 5.449784 6.546144 6.504409 21 Cl 6.354998 6.975083 8.692883 9.476152 8.660111 22 Cl 5.084331 5.999518 7.078983 5.972095 4.189645 23 Cl 6.234103 6.809240 7.938693 7.838498 6.926993 16 17 18 19 20 16 H 0.000000 17 H 2.473938 0.000000 18 H 4.279999 2.467855 0.000000 19 Al 5.077603 3.634498 4.743903 0.000000 20 Cl 5.357056 3.953191 4.005432 2.114172 0.000000 21 Cl 6.787155 5.652042 6.824076 2.103521 3.567394 22 Cl 3.736800 5.340243 6.817925 5.605675 5.663347 23 Cl 6.019906 6.162711 7.156272 4.139836 3.952695 21 22 23 21 Cl 0.000000 22 Cl 6.459692 0.000000 23 Cl 4.103583 3.691297 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.242934 -2.037595 -0.723843 2 17 0 2.692490 2.737697 -0.716092 3 17 0 1.166424 -0.249762 -1.487698 4 17 0 -1.783313 -0.557005 1.550229 5 6 0 -3.207807 -1.272602 1.221790 6 7 0 -4.214887 -1.782484 0.997309 7 6 0 -3.152684 2.805638 0.715447 8 6 0 -3.972911 1.942275 0.001114 9 6 0 -3.489750 1.307362 -1.136382 10 6 0 -2.187614 1.539356 -1.561366 11 6 0 -1.368966 2.406016 -0.848877 12 6 0 -1.850178 3.037312 0.290535 13 1 0 -3.528419 3.297083 1.603992 14 1 0 -4.987371 1.760080 0.333260 15 1 0 -4.127565 0.630205 -1.689653 16 1 0 -1.811590 1.045603 -2.448768 17 1 0 -0.355901 2.594235 -1.182642 18 1 0 -1.209418 3.709323 0.846741 19 13 0 2.518429 0.848529 0.195877 20 17 0 1.286872 0.763682 1.912207 21 17 0 4.253045 -0.339348 0.265561 22 17 0 -1.462634 -2.602507 -1.718564 23 17 0 1.200423 -3.028842 0.801763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2511900 0.1704343 0.1308028 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2483.8914693869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2483.8700207421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26244 LenP2D= 57747. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.50D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.002093 0.002820 0.001055 Ang= 0.42 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21163008. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2650 1289. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2028 756. Error on total polarization charges = 0.01923 SCF Done: E(RwB97XD) = -4031.88260844 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.79008-101.75336-101.71439-101.71425-101.68961 Alpha occ. eigenvalues -- -101.68526-101.68408 -56.28818 -56.25072 -14.46930 Alpha occ. eigenvalues -- -10.39654 -10.29255 -10.29223 -10.29216 -10.29166 Alpha occ. eigenvalues -- -10.29153 -10.29128 -9.67354 -9.64099 -9.60150 Alpha occ. eigenvalues -- -9.60142 -9.57710 -9.57275 -9.57157 -7.42113 Alpha occ. eigenvalues -- -7.41109 -7.41051 -7.38369 -7.38120 -7.37961 Alpha occ. eigenvalues -- -7.34472 -7.34462 -7.34090 -7.34087 -7.34047 Alpha occ. eigenvalues -- -7.34035 -7.31996 -7.31670 -7.31626 -7.31567 Alpha occ. eigenvalues -- -7.31450 -7.31219 -7.31198 -7.31099 -7.31080 Alpha occ. eigenvalues -- -4.35609 -4.31780 -2.89857 -2.89432 -2.89284 Alpha occ. eigenvalues -- -2.85926 -2.85612 -2.85593 -1.07448 -1.01504 Alpha occ. eigenvalues -- -0.98581 -0.96434 -0.94656 -0.93779 -0.92556 Alpha occ. eigenvalues -- -0.91106 -0.90822 -0.85178 -0.85146 -0.70170 Alpha occ. eigenvalues -- -0.70152 -0.67474 -0.62099 -0.59031 -0.55715 Alpha occ. eigenvalues -- -0.55150 -0.54240 -0.54067 -0.53940 -0.51629 Alpha occ. eigenvalues -- -0.51303 -0.51108 -0.50815 -0.49638 -0.49399 Alpha occ. eigenvalues -- -0.48442 -0.47121 -0.46796 -0.46507 -0.45217 Alpha occ. eigenvalues -- -0.45114 -0.44320 -0.43575 -0.43126 -0.42923 Alpha occ. eigenvalues -- -0.42831 -0.42671 -0.42595 -0.42381 -0.42234 Alpha occ. eigenvalues -- -0.41438 -0.41128 -0.40074 -0.33903 -0.33862 Alpha virt. eigenvalues -- 0.00248 0.01452 0.04556 0.04851 0.05638 Alpha virt. eigenvalues -- 0.06440 0.07297 0.07475 0.08779 0.10108 Alpha virt. eigenvalues -- 0.10516 0.12180 0.12466 0.14109 0.14891 Alpha virt. eigenvalues -- 0.15400 0.15667 0.17220 0.17441 0.17811 Alpha virt. eigenvalues -- 0.18732 0.19163 0.19330 0.20013 0.20406 Alpha virt. eigenvalues -- 0.20880 0.21723 0.22590 0.22686 0.23809 Alpha virt. eigenvalues -- 0.23983 0.24758 0.25894 0.26166 0.27100 Alpha virt. eigenvalues -- 0.27721 0.27908 0.28743 0.28849 0.29495 Alpha virt. eigenvalues -- 0.29603 0.29981 0.30324 0.30570 0.30750 Alpha virt. eigenvalues -- 0.31242 0.31633 0.32373 0.33493 0.33951 Alpha virt. eigenvalues -- 0.34062 0.34704 0.34822 0.36476 0.37898 Alpha virt. eigenvalues -- 0.38591 0.39287 0.39463 0.39960 0.40324 Alpha virt. eigenvalues -- 0.40497 0.41117 0.41543 0.41851 0.42236 Alpha virt. eigenvalues -- 0.42457 0.42674 0.42994 0.43999 0.44626 Alpha virt. eigenvalues -- 0.45001 0.45601 0.45978 0.46526 0.46765 Alpha virt. eigenvalues -- 0.48154 0.48352 0.48661 0.49220 0.49465 Alpha virt. eigenvalues -- 0.49948 0.50095 0.50789 0.51004 0.51116 Alpha virt. eigenvalues -- 0.51804 0.52082 0.52455 0.53077 0.53290 Alpha virt. eigenvalues -- 0.53504 0.53735 0.54353 0.54730 0.56037 Alpha virt. eigenvalues -- 0.56369 0.57087 0.57401 0.57678 0.58031 Alpha virt. eigenvalues -- 0.58113 0.58460 0.59501 0.59756 0.60711 Alpha virt. eigenvalues -- 0.61067 0.61884 0.62275 0.62739 0.63782 Alpha virt. eigenvalues -- 0.64416 0.65581 0.66258 0.66422 0.67175 Alpha virt. eigenvalues -- 0.67730 0.68277 0.68640 0.69535 0.70837 Alpha virt. eigenvalues -- 0.71285 0.71656 0.72563 0.72860 0.73394 Alpha virt. eigenvalues -- 0.74130 0.75344 0.75424 0.76080 0.76404 Alpha virt. eigenvalues -- 0.77767 0.78278 0.78976 0.79539 0.81121 Alpha virt. eigenvalues -- 0.81585 0.82358 0.82778 0.82937 0.83681 Alpha virt. eigenvalues -- 0.84490 0.84833 0.85257 0.86311 0.86909 Alpha virt. eigenvalues -- 0.87702 0.87764 0.88314 0.89475 0.89783 Alpha virt. eigenvalues -- 0.90526 0.91166 0.92071 0.93354 0.94529 Alpha virt. eigenvalues -- 0.95293 0.95728 0.97875 0.99039 1.01077 Alpha virt. eigenvalues -- 1.02048 1.03367 1.03911 1.04939 1.05273 Alpha virt. eigenvalues -- 1.06535 1.07319 1.08452 1.09027 1.09609 Alpha virt. eigenvalues -- 1.10216 1.10754 1.11868 1.12196 1.13169 Alpha virt. eigenvalues -- 1.13659 1.14174 1.15404 1.16564 1.16774 Alpha virt. eigenvalues -- 1.17386 1.17599 1.18021 1.18127 1.18392 Alpha virt. eigenvalues -- 1.18703 1.18851 1.19810 1.20075 1.21141 Alpha virt. eigenvalues -- 1.21407 1.23948 1.25478 1.25619 1.26606 Alpha virt. eigenvalues -- 1.27777 1.27946 1.28592 1.29051 1.30801 Alpha virt. eigenvalues -- 1.32333 1.32717 1.33852 1.34854 1.35567 Alpha virt. eigenvalues -- 1.37901 1.38145 1.39965 1.41657 1.43331 Alpha virt. eigenvalues -- 1.43788 1.44868 1.45782 1.48119 1.50332 Alpha virt. eigenvalues -- 1.52680 1.55787 1.56269 1.57699 1.58967 Alpha virt. eigenvalues -- 1.62422 1.63904 1.65498 1.66373 1.67072 Alpha virt. eigenvalues -- 1.68229 1.69025 1.70059 1.71148 1.72397 Alpha virt. eigenvalues -- 1.76060 1.78117 1.78700 1.81111 1.81669 Alpha virt. eigenvalues -- 1.82896 1.83213 1.83281 1.84020 1.85015 Alpha virt. eigenvalues -- 1.85340 1.85763 1.86143 1.86615 1.86995 Alpha virt. eigenvalues -- 1.87620 1.87818 1.88363 1.88656 1.89648 Alpha virt. eigenvalues -- 1.89818 1.90486 1.90866 1.91565 1.91904 Alpha virt. eigenvalues -- 1.92864 1.93822 1.94104 1.95052 1.95655 Alpha virt. eigenvalues -- 1.96353 1.96750 1.97028 1.97812 1.98757 Alpha virt. eigenvalues -- 1.98996 1.99932 2.00219 2.01375 2.01796 Alpha virt. eigenvalues -- 2.02326 2.02703 2.03278 2.04451 2.05563 Alpha virt. eigenvalues -- 2.05942 2.06701 2.07190 2.07932 2.08551 Alpha virt. eigenvalues -- 2.09021 2.09417 2.10096 2.11866 2.12114 Alpha virt. eigenvalues -- 2.12394 2.12932 2.13452 2.13790 2.14293 Alpha virt. eigenvalues -- 2.14652 2.14835 2.14948 2.15075 2.15627 Alpha virt. eigenvalues -- 2.16637 2.16816 2.16941 2.17179 2.17311 Alpha virt. eigenvalues -- 2.17850 2.17925 2.18244 2.18769 2.18919 Alpha virt. eigenvalues -- 2.20018 2.20548 2.20789 2.21436 2.25009 Alpha virt. eigenvalues -- 2.25926 2.27296 2.29097 2.29470 2.30359 Alpha virt. eigenvalues -- 2.30878 2.31317 2.32127 2.32668 2.32884 Alpha virt. eigenvalues -- 2.33275 2.33664 2.34550 2.35867 2.36237 Alpha virt. eigenvalues -- 2.36656 2.36934 2.37156 2.37607 2.37826 Alpha virt. eigenvalues -- 2.38725 2.39390 2.39780 2.40137 2.41178 Alpha virt. eigenvalues -- 2.41258 2.42528 2.43336 2.44367 2.44935 Alpha virt. eigenvalues -- 2.45738 2.45916 2.46540 2.47169 2.47396 Alpha virt. eigenvalues -- 2.48900 2.50188 2.50991 2.51159 2.52217 Alpha virt. eigenvalues -- 2.52356 2.54312 2.57183 2.58609 2.59528 Alpha virt. eigenvalues -- 2.60044 2.60870 2.61963 2.62609 2.66797 Alpha virt. eigenvalues -- 2.67622 2.69377 2.70721 2.70931 2.71572 Alpha virt. eigenvalues -- 2.73718 2.73753 2.77910 2.78332 2.79086 Alpha virt. eigenvalues -- 2.82201 2.82746 2.83604 2.84848 2.85229 Alpha virt. eigenvalues -- 2.86172 2.87948 2.90063 2.90585 2.91107 Alpha virt. eigenvalues -- 2.91840 2.92169 2.94591 2.95653 2.97511 Alpha virt. eigenvalues -- 2.97721 3.00547 3.01106 3.01719 3.05518 Alpha virt. eigenvalues -- 3.05823 3.06216 3.08401 3.10068 3.10321 Alpha virt. eigenvalues -- 3.13322 3.13848 3.14336 3.14590 3.14839 Alpha virt. eigenvalues -- 3.14938 3.15494 3.16676 3.21307 3.21528 Alpha virt. eigenvalues -- 3.22774 3.23959 3.25357 3.26767 3.27765 Alpha virt. eigenvalues -- 3.29515 3.31025 3.31950 3.32024 3.34343 Alpha virt. eigenvalues -- 3.36258 3.38264 3.38806 3.39705 3.39882 Alpha virt. eigenvalues -- 3.40075 3.40882 3.41086 3.42007 3.44069 Alpha virt. eigenvalues -- 3.49377 3.49666 3.49847 3.50267 3.53551 Alpha virt. eigenvalues -- 3.59369 3.59434 3.63261 3.63962 3.65631 Alpha virt. eigenvalues -- 3.68129 3.69579 3.70744 3.71000 3.77035 Alpha virt. eigenvalues -- 3.77580 3.80998 3.84686 3.84992 3.85435 Alpha virt. eigenvalues -- 3.85880 3.86200 3.86340 3.86460 3.89161 Alpha virt. eigenvalues -- 3.90534 3.91431 3.92748 3.94365 3.96196 Alpha virt. eigenvalues -- 3.96662 3.97040 3.98757 4.00172 4.00724 Alpha virt. eigenvalues -- 4.03025 4.03050 4.03424 4.07256 4.07717 Alpha virt. eigenvalues -- 4.15410 4.18710 4.19193 4.23650 4.24290 Alpha virt. eigenvalues -- 4.25185 4.29717 4.31954 4.32414 4.33024 Alpha virt. eigenvalues -- 4.35862 4.36082 4.40322 4.40496 4.40645 Alpha virt. eigenvalues -- 4.41277 4.41514 4.51143 4.54862 4.55200 Alpha virt. eigenvalues -- 4.57357 4.57389 4.63650 4.67302 4.67581 Alpha virt. eigenvalues -- 4.68931 4.73911 4.74384 4.75322 4.76166 Alpha virt. eigenvalues -- 4.81244 4.84778 4.85110 4.85761 4.86590 Alpha virt. eigenvalues -- 4.86674 4.90756 4.96240 5.07663 5.07992 Alpha virt. eigenvalues -- 5.10956 5.11558 5.14645 5.22139 5.22819 Alpha virt. eigenvalues -- 5.30240 5.30648 5.31463 5.44524 5.45111 Alpha virt. eigenvalues -- 5.52245 5.53328 5.55277 5.63369 5.63904 Alpha virt. eigenvalues -- 5.65827 5.66639 5.68116 5.87100 5.87196 Alpha virt. eigenvalues -- 5.91767 5.93957 6.26069 6.26382 6.31941 Alpha virt. eigenvalues -- 6.89387 7.88880 7.98010 8.09074 8.11659 Alpha virt. eigenvalues -- 8.12578 8.13143 8.13913 8.14174 8.14732 Alpha virt. eigenvalues -- 8.15567 8.15958 8.16529 8.17552 8.18236 Alpha virt. eigenvalues -- 8.19133 8.19616 8.20155 8.21201 8.21883 Alpha virt. eigenvalues -- 8.23098 8.23494 8.24626 8.25303 8.25817 Alpha virt. eigenvalues -- 8.27102 8.27697 8.29399 8.29887 8.29954 Alpha virt. eigenvalues -- 8.30757 8.31601 8.33361 8.33605 8.35639 Alpha virt. eigenvalues -- 8.37815 8.43555 8.47450 9.25300 9.48168 Alpha virt. eigenvalues -- 9.49928 9.52718 9.54607 9.56222 10.80700 Alpha virt. eigenvalues -- 10.82072 10.83652 10.85417 10.86572 10.87177 Alpha virt. eigenvalues -- 10.88293 10.88798 10.89154 10.89704 10.90948 Alpha virt. eigenvalues -- 10.93126 10.95589 11.00465 11.13475 11.16773 Alpha virt. eigenvalues -- 11.22804 11.25566 11.26636 11.26885 11.45304 Alpha virt. eigenvalues -- 22.56722 22.70951 23.28071 23.28592 23.38720 Alpha virt. eigenvalues -- 23.39382 24.25153 24.96154 25.00805 25.02857 Alpha virt. eigenvalues -- 25.07652 25.26992 25.48826 26.61189 32.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971848 -0.000477 0.363950 0.041772 -0.000656 -0.000631 2 Cl -0.000477 16.836784 -0.015497 -0.000000 -0.000000 -0.000000 3 Cl 0.363950 -0.015497 16.601299 -0.000837 0.000138 0.000001 4 Cl 0.041772 -0.000000 -0.000837 16.522782 0.379500 -0.049235 5 C -0.000656 -0.000000 0.000138 0.379500 4.793623 0.852381 6 N -0.000631 -0.000000 0.000001 -0.049235 0.852381 6.267003 7 C 0.000116 0.000099 -0.000112 -0.000074 -0.002312 -0.000311 8 C -0.000266 -0.000002 0.000132 -0.000528 0.002945 -0.001724 9 C 0.000169 0.000001 -0.000822 -0.001068 0.001747 -0.001663 10 C 0.001857 -0.000179 -0.002845 -0.002702 -0.000780 -0.000384 11 C 0.000082 -0.009057 -0.001941 -0.000165 -0.000420 0.000053 12 C -0.000206 0.000890 0.001142 -0.003864 0.000356 0.000064 13 H 0.000005 -0.000001 -0.000000 -0.000005 -0.000048 -0.000006 14 H 0.000000 -0.000000 0.000001 -0.000128 0.000549 0.000628 15 H 0.000073 0.000000 -0.000002 -0.000201 0.000581 0.000787 16 H 0.000189 -0.000016 0.000216 -0.000059 -0.000101 -0.000006 17 H -0.000292 0.009736 -0.001401 -0.000067 -0.000008 -0.000000 18 H -0.000004 0.000893 0.000026 -0.000222 0.000004 0.000001 19 Al 0.006152 0.464766 0.190955 -0.000711 0.000093 -0.000000 20 Cl 0.010272 -0.015643 -0.016247 -0.000487 0.000375 -0.000008 21 Cl 0.002180 -0.015335 -0.015041 0.000002 0.000000 -0.000000 22 Cl 0.504054 -0.000001 -0.012992 -0.004412 0.002891 -0.001145 23 Cl 0.504432 -0.000008 -0.012942 -0.003325 0.000448 0.000013 7 8 9 10 11 12 1 Al 0.000116 -0.000266 0.000169 0.001857 0.000082 -0.000206 2 Cl 0.000099 -0.000002 0.000001 -0.000179 -0.009057 0.000890 3 Cl -0.000112 0.000132 -0.000822 -0.002845 -0.001941 0.001142 4 Cl -0.000074 -0.000528 -0.001068 -0.002702 -0.000165 -0.003864 5 C -0.002312 0.002945 0.001747 -0.000780 -0.000420 0.000356 6 N -0.000311 -0.001724 -0.001663 -0.000384 0.000053 0.000064 7 C 4.949669 0.433129 -0.043086 -0.035569 -0.034046 0.458231 8 C 0.433129 5.048640 0.409137 -0.022651 -0.053017 -0.026144 9 C -0.043086 0.409137 5.027925 0.413215 -0.025993 -0.032545 10 C -0.035569 -0.022651 0.413215 5.059148 0.407435 -0.029648 11 C -0.034046 -0.053017 -0.025993 0.407435 5.039364 0.441488 12 C 0.458231 -0.026144 -0.032545 -0.029648 0.441488 4.964941 13 H 0.446978 -0.040577 0.007947 -0.003051 0.008934 -0.040661 14 H -0.039643 0.452365 -0.044842 0.008931 -0.003299 0.008504 15 H 0.008605 -0.044475 0.454665 -0.043333 0.009431 -0.003332 16 H -0.001768 0.005956 -0.028922 0.439859 -0.039172 0.005454 17 H 0.002927 -0.000895 0.003192 -0.031772 0.420033 -0.025398 18 H -0.034911 0.007762 -0.002836 0.008469 -0.042297 0.443713 19 Al -0.000102 0.000021 -0.000107 -0.000174 0.001565 0.000872 20 Cl -0.000551 0.000020 0.000055 -0.000755 0.000419 0.000487 21 Cl -0.000001 0.000000 -0.000000 0.000010 -0.000039 0.000001 22 Cl 0.000072 -0.000239 -0.000236 -0.001896 -0.000240 -0.000026 23 Cl 0.000001 0.000001 0.000002 -0.000024 -0.000008 0.000003 13 14 15 16 17 18 1 Al 0.000005 0.000000 0.000073 0.000189 -0.000292 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000016 0.009736 0.000893 3 Cl -0.000000 0.000001 -0.000002 0.000216 -0.001401 0.000026 4 Cl -0.000005 -0.000128 -0.000201 -0.000059 -0.000067 -0.000222 5 C -0.000048 0.000549 0.000581 -0.000101 -0.000008 0.000004 6 N -0.000006 0.000628 0.000787 -0.000006 -0.000000 0.000001 7 C 0.446978 -0.039643 0.008605 -0.001768 0.002927 -0.034911 8 C -0.040577 0.452365 -0.044475 0.005956 -0.000895 0.007762 9 C 0.007947 -0.044842 0.454665 -0.028922 0.003192 -0.002836 10 C -0.003051 0.008931 -0.043333 0.439859 -0.031772 0.008469 11 C 0.008934 -0.003299 0.009431 -0.039172 0.420033 -0.042297 12 C -0.040661 0.008504 -0.003332 0.005454 -0.025398 0.443713 13 H 0.487922 -0.004474 -0.000102 0.000031 -0.000130 -0.004365 14 H -0.004474 0.483848 -0.004412 -0.000117 0.000040 -0.000113 15 H -0.000102 -0.004412 0.484253 -0.003826 -0.000141 0.000025 16 H 0.000031 -0.000117 -0.003826 0.477357 -0.002872 -0.000096 17 H -0.000130 0.000040 -0.000141 -0.002872 0.482442 -0.004239 18 H -0.004365 -0.000113 0.000025 -0.000096 -0.004239 0.489213 19 Al -0.000007 0.000001 -0.000003 -0.000001 0.000893 0.000364 20 Cl -0.000021 0.000000 0.000001 -0.000007 -0.001251 0.000883 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000006 0.000000 22 Cl 0.000000 -0.000004 0.000595 0.001379 -0.000033 0.000000 23 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.006152 0.010272 0.002180 0.504054 0.504432 2 Cl 0.464766 -0.015643 -0.015335 -0.000001 -0.000008 3 Cl 0.190955 -0.016247 -0.015041 -0.012992 -0.012942 4 Cl -0.000711 -0.000487 0.000002 -0.004412 -0.003325 5 C 0.000093 0.000375 0.000000 0.002891 0.000448 6 N -0.000000 -0.000008 -0.000000 -0.001145 0.000013 7 C -0.000102 -0.000551 -0.000001 0.000072 0.000001 8 C 0.000021 0.000020 0.000000 -0.000239 0.000001 9 C -0.000107 0.000055 -0.000000 -0.000236 0.000002 10 C -0.000174 -0.000755 0.000010 -0.001896 -0.000024 11 C 0.001565 0.000419 -0.000039 -0.000240 -0.000008 12 C 0.000872 0.000487 0.000001 -0.000026 0.000003 13 H -0.000007 -0.000021 -0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000004 0.000000 15 H -0.000003 0.000001 -0.000000 0.000595 0.000000 16 H -0.000001 -0.000007 0.000001 0.001379 0.000000 17 H 0.000893 -0.001251 0.000006 -0.000033 0.000000 18 H 0.000364 0.000883 0.000000 0.000000 0.000000 19 Al 10.899587 0.440920 0.470049 0.000068 0.003655 20 Cl 0.440920 16.873854 -0.015991 -0.000019 -0.003925 21 Cl 0.470049 -0.015991 16.834745 -0.000004 -0.001540 22 Cl 0.000068 -0.000019 -0.000004 16.662918 -0.011197 23 Cl 0.003655 -0.003925 -0.001540 -0.011197 16.661385 Mulliken charges: 1 1 Al 0.595380 2 Cl -0.256953 3 Cl -0.077180 4 Cl 0.124034 5 C -0.031304 6 N -0.065817 7 C -0.107342 8 C -0.169590 9 C -0.135934 10 C -0.163157 11 C -0.119112 12 C -0.164323 13 H 0.141631 14 H 0.142165 15 H 0.140810 16 H 0.146521 17 H 0.149230 18 H 0.137729 19 Al 0.521145 20 Cl -0.272381 21 Cl -0.259043 22 Cl -0.139535 23 Cl -0.136973 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.595380 2 Cl -0.256953 3 Cl -0.077180 4 Cl 0.124034 5 C -0.031304 6 N -0.065817 7 C 0.034289 8 C -0.027426 9 C 0.004876 10 C -0.016636 11 C 0.030118 12 C -0.026594 19 Al 0.521145 20 Cl -0.272381 21 Cl -0.259043 22 Cl -0.139535 23 Cl -0.136973 Electronic spatial extent (au): = 8320.9413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9296 Y= -2.2067 Z= -2.0254 Tot= 3.1362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.7342 YY= -164.1676 ZZ= -153.6359 XY= -12.7826 XZ= -4.6665 YZ= 9.6144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8883 YY= 4.6783 ZZ= 15.2100 XY= -12.7826 XZ= -4.6665 YZ= 9.6144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.0530 YYY= -41.6229 ZZZ= -3.5381 XYY= 29.1872 XXY= 29.4350 XXZ= -5.6089 XZZ= 1.8760 YZZ= -14.5429 YYZ= 8.8293 XYZ= -10.0646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6611.7270 YYYY= -3700.7421 ZZZZ= -1416.7313 XXXY= -216.6645 XXXZ= 52.7955 YYYX= -27.1485 YYYZ= 106.6411 ZZZX= -29.3827 ZZZY= 20.4991 XXYY= -1771.5012 XXZZ= -1231.5638 YYZZ= -831.7853 XXYZ= 115.9106 YYXZ= -37.8358 ZZXY= -4.7705 N-N= 2.483870020742D+03 E-N=-1.454047363852D+04 KE= 4.024796719589D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26244 LenP2D= 57747. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000505782 0.000331483 0.000799054 2 17 0.000025456 0.000426291 0.000142620 3 17 0.000013402 -0.000091588 -0.000330298 4 17 0.001340319 0.000524487 -0.000023643 5 6 0.002902373 0.001302568 -0.000423648 6 7 -0.004237755 -0.001796082 0.000788039 7 6 -0.000466451 -0.000062124 -0.000127337 8 6 -0.000135452 0.000127984 -0.000249081 9 6 -0.000420667 -0.000145107 0.000041697 10 6 0.000431591 0.000014755 0.000089780 11 6 0.000201041 -0.000086809 0.000303780 12 6 0.000390315 0.000206916 -0.000121215 13 1 -0.000207172 0.000166831 -0.000343654 14 1 -0.000517108 -0.000018525 -0.000233606 15 1 -0.000191842 -0.000087354 0.000033072 16 1 0.000223041 -0.000146760 0.000314480 17 1 0.000507613 -0.000004223 0.000224279 18 1 0.000154080 0.000111535 -0.000032402 19 13 -0.000415008 -0.000312756 0.000519501 20 17 -0.000231645 0.000041737 -0.000472266 21 17 0.000413655 -0.000308560 -0.000097647 22 17 0.000352813 0.000115453 -0.000233613 23 17 0.000373185 -0.000310153 -0.000567895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237755 RMS 0.000756590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 21 DE= -6.20D-06 DEPred=-4.24D-05 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.67D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00024 0.00029 0.00034 0.00068 0.00088 Eigenvalues --- 0.00133 0.00167 0.00191 0.00236 0.00259 Eigenvalues --- 0.00394 0.00688 0.00711 0.01210 0.01585 Eigenvalues --- 0.01588 0.02372 0.02764 0.03250 0.03378 Eigenvalues --- 0.04586 0.05353 0.06473 0.06777 0.06778 Eigenvalues --- 0.06895 0.07044 0.07077 0.07105 0.07623 Eigenvalues --- 0.09511 0.09519 0.09534 0.10464 0.12686 Eigenvalues --- 0.12749 0.16250 0.18242 0.20386 0.22985 Eigenvalues --- 0.26783 0.29747 0.29762 0.30971 0.33732 Eigenvalues --- 0.42398 0.43224 0.43541 0.58605 0.58939 Eigenvalues --- 0.64394 0.66101 0.67267 0.67321 0.76283 Eigenvalues --- 0.99245 1.07742 1.21591 1.21668 1.46730 Eigenvalues --- 1.57563 1.57608 2.89923 RFO step: Lambda=-3.95747142D-05 EMin= 2.43446208D-04 Quartic linear search produced a step of -0.43512. B after Tr= -0.004341 -0.002176 -0.002346 Rot= 1.000000 0.000496 0.000335 0.000057 Ang= 0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.43136 -0.00051 0.01594 -0.01436 -0.00115 -2.43251 Y1 5.51344 0.00033 0.00235 -0.00967 -0.01068 5.50276 Z1 -1.45582 0.00080 0.01684 -0.02509 -0.01768 -1.47350 X2 -7.70179 0.00003 0.01087 -0.02189 -0.01489 -7.71667 Y2 -3.14938 0.00043 0.00253 0.00160 0.00161 -3.14777 Z2 -1.26026 0.00014 0.02517 -0.00566 0.01511 -1.24515 X3 -4.36675 0.00001 0.01837 -0.03660 -0.02042 -4.38717 Y3 2.21046 -0.00009 -0.00479 0.00659 -0.00269 2.20777 Z3 -2.82989 -0.00033 0.02119 -0.02490 -0.01119 -2.84108 X4 1.03403 0.00134 -0.02243 0.01694 -0.01161 1.02242 Y4 2.63192 0.00052 0.00304 0.00367 0.00749 2.63940 Z4 3.08789 -0.00002 -0.01884 0.02949 0.00638 3.09427 X5 3.83686 0.00290 -0.01700 0.01896 -0.00367 3.83319 Y5 3.76190 0.00130 -0.00283 -0.00966 -0.01257 3.74933 Z5 2.51563 -0.00042 0.00584 0.04024 0.04259 2.55822 X6 5.81844 -0.00424 -0.01355 0.02135 0.00250 5.82094 Y6 4.56886 -0.00180 -0.00653 -0.02255 -0.02974 4.53912 Z6 2.12532 0.00079 0.02456 0.05185 0.07347 2.19879 X7 3.20578 -0.00047 -0.00595 0.02845 0.01646 3.22224 Y7 -3.95110 -0.00006 0.01064 -0.01075 -0.00081 -3.95191 Z7 1.85841 -0.00013 -0.00061 -0.01393 -0.01080 1.84760 X8 4.91581 -0.00014 -0.00856 0.02217 0.00866 4.92447 Y8 -2.49197 0.00013 0.01414 -0.01015 0.00173 -2.49023 Z8 0.50440 -0.00025 -0.00035 -0.01926 -0.01618 0.48822 X9 4.16691 -0.00042 -0.00457 0.00631 -0.00158 4.16533 Y9 -1.32104 -0.00015 0.00030 0.00989 0.00582 -1.31522 Z9 -1.72312 0.00004 -0.00917 -0.00193 -0.00935 -1.73247 X10 1.70998 0.00043 0.00195 -0.00301 -0.00384 1.70614 Y10 -1.61623 0.00001 -0.01738 0.02848 0.00615 -1.61008 Z10 -2.59973 0.00009 -0.01832 0.02024 0.00231 -2.59742 X11 0.00259 0.00020 0.00480 0.00275 0.00369 0.00627 Y11 -3.08193 -0.00009 -0.02115 0.02886 0.00430 -3.07763 Z11 -1.24885 0.00030 -0.01859 0.02599 0.00811 -1.24074 X12 0.74819 0.00039 0.00052 0.01861 0.01365 0.76184 Y12 -4.24563 0.00021 -0.00692 0.00914 0.00093 -4.24470 Z12 0.98188 -0.00012 -0.00970 0.00896 0.00163 0.98352 X13 3.78823 -0.00021 -0.00936 0.04121 0.02455 3.81278 Y13 -4.85703 0.00017 0.02172 -0.02676 -0.00410 -4.86114 Z13 3.59797 -0.00034 0.00635 -0.02763 -0.01625 3.58171 X14 6.83008 -0.00052 -0.01361 0.02990 0.01092 6.84099 Y14 -2.25917 -0.00002 0.02778 -0.02568 0.00029 -2.25888 Z14 1.18922 -0.00023 0.00680 -0.03705 -0.02577 1.16346 X15 5.49730 -0.00019 -0.00663 0.00148 -0.00765 5.48965 Y15 -0.17532 -0.00009 0.00263 0.01070 0.00776 -0.16756 Z15 -2.77228 0.00003 -0.00926 -0.00567 -0.01343 -2.78572 X16 1.12723 0.00022 0.00495 -0.01432 -0.01089 1.11634 Y16 -0.70582 -0.00015 -0.02821 0.04276 0.00795 -0.69787 Z16 -4.33732 0.00031 -0.02514 0.03288 0.00683 -4.33049 X17 -1.90978 0.00051 0.00993 -0.00492 0.00158 -1.90820 Y17 -3.32639 -0.00000 -0.03493 0.04365 0.00485 -3.32153 Z17 -1.93618 0.00022 -0.02561 0.04364 0.01770 -1.91848 X18 -0.58723 0.00015 0.00228 0.02354 0.01949 -0.56774 Y18 -5.38103 0.00011 -0.00917 0.00890 -0.00036 -5.38139 Z18 2.03600 -0.00003 -0.00967 0.01329 0.00624 2.04223 X19 -7.17374 -0.00042 0.00862 -0.01960 -0.01550 -7.18924 Y19 0.45702 -0.00031 0.00597 0.00103 0.00598 0.46300 Z19 0.33292 0.00052 0.01501 -0.00564 0.00175 0.33466 X20 -4.95394 -0.00023 -0.00212 0.00316 -0.00567 -4.95961 Y20 0.58656 0.00004 0.01407 0.00616 0.02224 0.60880 Z20 3.65216 -0.00047 0.02036 -0.02023 -0.00614 3.64602 X21 -10.28244 0.00041 0.01132 -0.02466 -0.01752 -10.29996 Y21 2.93311 -0.00031 0.00679 -0.00256 0.00348 2.93659 Z21 0.25403 -0.00010 -0.00142 0.01129 -0.00229 0.25174 X22 0.92354 0.00035 0.01361 -0.00685 0.00533 0.92887 Y22 6.26919 0.00012 0.00272 -0.03168 -0.03448 6.23471 Z22 -3.25433 -0.00023 0.01335 -0.02196 -0.01652 -3.27084 X23 -4.19795 0.00037 0.00060 0.01126 0.00755 -4.19039 Y23 7.62959 -0.00031 0.01725 -0.00195 0.01485 7.64444 Z23 1.28195 -0.00057 -0.00880 -0.01498 -0.03651 1.24544 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.073466 0.001800 NO RMS Displacement 0.016309 0.001200 NO Predicted change in Energy=-3.918642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.287229 2.911937 -0.779742 2 17 0 -4.083486 -1.665729 -0.658904 3 17 0 -2.321589 1.168301 -1.503436 4 17 0 0.541041 1.396713 1.637416 5 6 0 2.028439 1.984060 1.353751 6 7 0 3.080311 2.401997 1.163550 7 6 0 1.705137 -2.091261 0.977709 8 6 0 2.605917 -1.317775 0.258356 9 6 0 2.204198 -0.695986 -0.916782 10 6 0 0.902848 -0.852020 -1.374493 11 6 0 0.003320 -1.628610 -0.656570 12 6 0 0.403147 -2.246196 0.520454 13 1 0 2.017637 -2.572402 1.895361 14 1 0 3.620099 -1.195347 0.615674 15 1 0 2.905000 -0.088668 -1.474137 16 1 0 0.590742 -0.369296 -2.291598 17 1 0 -1.009775 -1.757679 -1.015218 18 1 0 -0.300434 -2.847711 1.080702 19 13 0 -3.804382 0.245008 0.177096 20 17 0 -2.624511 0.322166 1.929391 21 17 0 -5.450503 1.553975 0.133216 22 17 0 0.491538 3.299266 -1.730856 23 17 0 -2.217461 4.045262 0.659059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.365509 0.000000 3 Cl 2.152649 3.442273 0.000000 4 Cl 3.388382 6.003157 4.255792 0.000000 5 C 4.050482 7.397795 5.267991 1.624129 0.000000 6 N 4.807477 8.437282 6.149418 2.771830 1.147729 7 C 6.088915 6.030568 5.744159 3.735813 4.105384 8 C 5.841635 6.760958 5.793514 3.678853 3.526398 9 C 5.022545 6.367250 4.929755 3.697216 3.516939 10 C 4.395172 5.102717 3.807272 3.776149 4.093119 11 C 4.721997 4.086975 3.734314 3.834592 4.603682 12 C 5.581597 4.675223 4.814469 3.812795 4.607714 13 H 6.939473 6.676079 6.661348 4.242728 4.588551 14 H 6.549720 7.822470 6.736551 4.152509 3.631359 15 H 5.201980 7.210455 5.375692 4.180481 3.614071 16 H 4.071729 5.118090 3.386308 4.307947 4.570977 17 H 4.683775 3.095661 3.243544 4.403599 5.370603 18 H 6.132582 4.328371 5.185672 4.362699 5.370681 19 Al 3.790001 2.104214 2.423908 4.726696 6.199243 20 Cl 3.979276 3.574858 3.548521 3.355685 4.974253 21 Cl 4.473299 3.586459 3.552108 6.179478 7.590076 22 Cl 2.053936 6.836015 3.536441 3.868775 3.688717 23 Cl 2.054241 6.150976 3.600573 3.947319 4.770621 6 7 8 9 10 6 N 0.000000 7 C 4.702660 0.000000 8 C 3.857607 1.388219 0.000000 9 C 3.833126 2.405193 1.388867 0.000000 10 C 4.666008 2.777093 2.404905 1.388293 0.000000 11 C 5.387626 2.404392 2.776188 2.404446 1.388401 12 C 5.402451 1.388620 2.404757 2.777154 2.405048 13 H 5.139014 1.082237 2.144748 3.385836 3.859328 14 H 3.678644 2.144950 1.082233 2.145357 3.385571 15 H 3.632016 3.385499 2.145155 1.081944 2.145051 16 H 5.080951 3.859457 3.385677 2.144781 1.082364 17 H 6.227258 3.384344 3.858593 3.386223 2.146492 18 H 6.244656 2.145959 3.385828 3.859151 3.385064 19 Al 7.281805 6.037710 6.598547 6.179407 5.076309 20 Cl 6.120229 5.047394 5.730544 5.696821 4.973593 21 Cl 8.634554 8.074906 8.553859 8.047314 6.958956 22 Cl 3.985527 6.153611 5.453864 4.422438 4.186805 23 Cl 5.569670 7.290078 7.224106 6.671865 6.152644 11 12 13 14 15 11 C 0.000000 12 C 1.388042 0.000000 13 H 3.385346 2.145543 0.000000 14 H 3.858421 3.385577 2.470174 0.000000 15 H 3.385201 3.859092 4.279002 2.470509 0.000000 16 H 2.145752 3.386086 4.941692 4.279204 2.470381 17 H 1.082427 2.143195 4.277904 4.940826 4.280381 18 H 2.143966 1.082000 2.472431 4.279852 4.941085 19 Al 4.324817 4.901764 6.692245 7.575611 6.917638 20 Cl 4.171117 4.212873 5.470760 6.559257 6.506018 21 Cl 6.363709 6.989741 8.712362 9.490382 8.665811 22 Cl 5.067190 5.985679 7.067879 5.957822 4.167589 23 Cl 6.233424 6.816836 7.953489 7.844933 6.919502 16 17 18 19 20 16 H 0.000000 17 H 2.473542 0.000000 18 H 4.278919 2.466621 0.000000 19 Al 5.078281 3.638983 4.760154 0.000000 20 Cl 5.350955 3.950171 4.021160 2.113903 0.000000 21 Cl 6.787882 5.657386 6.840745 2.103577 3.567888 22 Cl 3.712495 5.323417 6.805689 5.605685 5.654228 23 Cl 6.006722 6.159208 7.166998 4.146388 3.954855 21 22 23 21 Cl 0.000000 22 Cl 6.467508 0.000000 23 Cl 4.115286 3.688751 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.246395 -2.032297 -0.730802 2 17 0 2.692573 2.743078 -0.704472 3 17 0 1.177353 -0.246180 -1.490407 4 17 0 -1.780409 -0.563564 1.553059 5 6 0 -3.208604 -1.271422 1.241623 6 7 0 -4.218823 -1.774161 1.031875 7 6 0 -3.170750 2.798540 0.704824 8 6 0 -3.983807 1.931860 -0.012782 9 6 0 -3.492313 1.295786 -1.145387 10 6 0 -2.189151 1.530549 -1.562533 11 6 0 -1.377514 2.400173 -0.846532 12 6 0 -1.866887 3.032275 0.288202 13 1 0 -3.553035 3.290941 1.589491 14 1 0 -4.999364 1.748102 0.312957 15 1 0 -4.124549 0.616074 -1.701150 16 1 0 -1.807164 1.036563 -2.446601 17 1 0 -0.363475 2.590413 -1.173919 18 1 0 -1.231568 3.706527 0.847200 19 13 0 2.522169 0.851465 0.201331 20 17 0 1.284098 0.755728 1.912062 21 17 0 4.260325 -0.331276 0.271841 22 17 0 -1.460963 -2.589141 -1.727552 23 17 0 1.200772 -3.034835 0.787088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2513969 0.1698784 0.1306845 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2483.1153968101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2483.0939874723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26236 LenP2D= 57737. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.46D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000801 0.000307 -0.000680 Ang= -0.13 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21194892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2630 2390. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1252 228. Error on total polarization charges = 0.01924 SCF Done: E(RwB97XD) = -4031.88262983 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78979-101.75324-101.71443-101.71414-101.68978 Alpha occ. eigenvalues -- -101.68531-101.68412 -56.28802 -56.25074 -14.46820 Alpha occ. eigenvalues -- -10.39531 -10.29228 -10.29196 -10.29190 -10.29139 Alpha occ. eigenvalues -- -10.29127 -10.29101 -9.67334 -9.64086 -9.60157 Alpha occ. eigenvalues -- -9.60130 -9.57728 -9.57281 -9.57160 -7.42091 Alpha occ. eigenvalues -- -7.41089 -7.41032 -7.38356 -7.38107 -7.37948 Alpha occ. eigenvalues -- -7.34479 -7.34450 -7.34097 -7.34076 -7.34054 Alpha occ. eigenvalues -- -7.34023 -7.32013 -7.31687 -7.31643 -7.31573 Alpha occ. eigenvalues -- -7.31453 -7.31225 -7.31204 -7.31102 -7.31083 Alpha occ. eigenvalues -- -4.35596 -4.31783 -2.89844 -2.89419 -2.89272 Alpha occ. eigenvalues -- -2.85929 -2.85615 -2.85595 -1.07547 -1.01581 Alpha occ. eigenvalues -- -0.98565 -0.96464 -0.94661 -0.93781 -0.92569 Alpha occ. eigenvalues -- -0.91121 -0.90827 -0.85186 -0.85171 -0.70176 Alpha occ. eigenvalues -- -0.70168 -0.67493 -0.62122 -0.59017 -0.55718 Alpha occ. eigenvalues -- -0.55147 -0.54284 -0.54108 -0.53975 -0.51625 Alpha occ. eigenvalues -- -0.51311 -0.51120 -0.50815 -0.49614 -0.49389 Alpha occ. eigenvalues -- -0.48436 -0.47134 -0.46806 -0.46528 -0.45227 Alpha occ. eigenvalues -- -0.45121 -0.44309 -0.43569 -0.43122 -0.42929 Alpha occ. eigenvalues -- -0.42839 -0.42684 -0.42609 -0.42386 -0.42246 Alpha occ. eigenvalues -- -0.41453 -0.41135 -0.40083 -0.33910 -0.33869 Alpha virt. eigenvalues -- 0.00239 0.01461 0.04614 0.04880 0.05686 Alpha virt. eigenvalues -- 0.06502 0.07403 0.07604 0.08810 0.10109 Alpha virt. eigenvalues -- 0.10519 0.12174 0.12473 0.14117 0.14882 Alpha virt. eigenvalues -- 0.15380 0.15676 0.17214 0.17429 0.17820 Alpha virt. eigenvalues -- 0.18726 0.19154 0.19343 0.20014 0.20395 Alpha virt. eigenvalues -- 0.20909 0.21739 0.22589 0.22694 0.23791 Alpha virt. eigenvalues -- 0.23996 0.24757 0.25911 0.26143 0.27071 Alpha virt. eigenvalues -- 0.27724 0.27895 0.28726 0.28839 0.29487 Alpha virt. eigenvalues -- 0.29599 0.30002 0.30324 0.30573 0.30758 Alpha virt. eigenvalues -- 0.31239 0.31631 0.32377 0.33500 0.33950 Alpha virt. eigenvalues -- 0.34084 0.34732 0.34822 0.36487 0.37914 Alpha virt. eigenvalues -- 0.38625 0.39286 0.39464 0.39982 0.40312 Alpha virt. eigenvalues -- 0.40512 0.41140 0.41542 0.41866 0.42237 Alpha virt. eigenvalues -- 0.42452 0.42701 0.42989 0.44012 0.44622 Alpha virt. eigenvalues -- 0.44977 0.45600 0.45980 0.46546 0.46763 Alpha virt. eigenvalues -- 0.48213 0.48368 0.48671 0.49166 0.49491 Alpha virt. eigenvalues -- 0.49922 0.50124 0.50772 0.51041 0.51120 Alpha virt. eigenvalues -- 0.51828 0.52098 0.52438 0.53037 0.53361 Alpha virt. eigenvalues -- 0.53515 0.53756 0.54315 0.54739 0.56130 Alpha virt. eigenvalues -- 0.56405 0.57080 0.57366 0.57696 0.58032 Alpha virt. eigenvalues -- 0.58130 0.58525 0.59467 0.59758 0.60677 Alpha virt. eigenvalues -- 0.61047 0.61895 0.62271 0.62709 0.63767 Alpha virt. eigenvalues -- 0.64413 0.65549 0.66223 0.66395 0.67185 Alpha virt. eigenvalues -- 0.67765 0.68285 0.68633 0.69525 0.70816 Alpha virt. eigenvalues -- 0.71306 0.71626 0.72574 0.72896 0.73425 Alpha virt. eigenvalues -- 0.74126 0.75376 0.75410 0.76127 0.76400 Alpha virt. eigenvalues -- 0.77747 0.78263 0.78963 0.79537 0.81070 Alpha virt. eigenvalues -- 0.81535 0.82358 0.82819 0.82990 0.83703 Alpha virt. eigenvalues -- 0.84475 0.84783 0.85345 0.86281 0.86950 Alpha virt. eigenvalues -- 0.87675 0.87777 0.88308 0.89457 0.89799 Alpha virt. eigenvalues -- 0.90517 0.91155 0.92026 0.93337 0.94468 Alpha virt. eigenvalues -- 0.95292 0.95896 0.97892 0.99077 1.01145 Alpha virt. eigenvalues -- 1.02143 1.03386 1.03944 1.04967 1.05315 Alpha virt. eigenvalues -- 1.06537 1.07285 1.08482 1.09013 1.09627 Alpha virt. eigenvalues -- 1.10148 1.10750 1.11895 1.12212 1.13179 Alpha virt. eigenvalues -- 1.13606 1.14171 1.15399 1.16595 1.16828 Alpha virt. eigenvalues -- 1.17521 1.17642 1.18073 1.18182 1.18482 Alpha virt. eigenvalues -- 1.18749 1.18889 1.19785 1.20088 1.21149 Alpha virt. eigenvalues -- 1.21471 1.23967 1.25516 1.25606 1.26631 Alpha virt. eigenvalues -- 1.27796 1.27948 1.28624 1.29101 1.30783 Alpha virt. eigenvalues -- 1.32310 1.32712 1.33843 1.34875 1.35544 Alpha virt. eigenvalues -- 1.37928 1.38234 1.39964 1.41718 1.43396 Alpha virt. eigenvalues -- 1.43846 1.44903 1.45844 1.48171 1.50489 Alpha virt. eigenvalues -- 1.52593 1.55805 1.56198 1.57769 1.59031 Alpha virt. eigenvalues -- 1.62320 1.63910 1.65443 1.66400 1.66995 Alpha virt. eigenvalues -- 1.68113 1.69002 1.70115 1.71222 1.72445 Alpha virt. eigenvalues -- 1.76073 1.78124 1.78769 1.81123 1.81640 Alpha virt. eigenvalues -- 1.82920 1.83236 1.83239 1.84003 1.85005 Alpha virt. eigenvalues -- 1.85338 1.85791 1.86188 1.86597 1.87002 Alpha virt. eigenvalues -- 1.87649 1.87866 1.88348 1.88663 1.89614 Alpha virt. eigenvalues -- 1.89792 1.90412 1.90851 1.91584 1.91939 Alpha virt. eigenvalues -- 1.92811 1.93863 1.94095 1.95055 1.95645 Alpha virt. eigenvalues -- 1.96352 1.96726 1.97047 1.97830 1.98769 Alpha virt. eigenvalues -- 1.98995 1.99943 2.00217 2.01357 2.01822 Alpha virt. eigenvalues -- 2.02357 2.02716 2.03281 2.04431 2.05554 Alpha virt. eigenvalues -- 2.05897 2.06676 2.07190 2.07919 2.08533 Alpha virt. eigenvalues -- 2.08999 2.09475 2.10134 2.11866 2.12106 Alpha virt. eigenvalues -- 2.12410 2.12979 2.13452 2.13780 2.14301 Alpha virt. eigenvalues -- 2.14619 2.14824 2.14896 2.15065 2.15615 Alpha virt. eigenvalues -- 2.16643 2.16812 2.16933 2.17172 2.17297 Alpha virt. eigenvalues -- 2.17815 2.17915 2.18257 2.18787 2.18863 Alpha virt. eigenvalues -- 2.20055 2.20568 2.20795 2.21472 2.24997 Alpha virt. eigenvalues -- 2.25922 2.27296 2.29101 2.29467 2.30411 Alpha virt. eigenvalues -- 2.30862 2.31443 2.32178 2.32754 2.32912 Alpha virt. eigenvalues -- 2.33266 2.33731 2.34596 2.35862 2.36291 Alpha virt. eigenvalues -- 2.36688 2.36992 2.37188 2.37621 2.37860 Alpha virt. eigenvalues -- 2.38719 2.39431 2.39763 2.40178 2.41162 Alpha virt. eigenvalues -- 2.41243 2.42520 2.43358 2.44364 2.44935 Alpha virt. eigenvalues -- 2.45796 2.46019 2.46546 2.47240 2.47453 Alpha virt. eigenvalues -- 2.48857 2.50177 2.50947 2.51223 2.52199 Alpha virt. eigenvalues -- 2.52333 2.54330 2.57177 2.58646 2.59552 Alpha virt. eigenvalues -- 2.60098 2.60945 2.62093 2.63029 2.66857 Alpha virt. eigenvalues -- 2.67720 2.69425 2.70697 2.70936 2.71492 Alpha virt. eigenvalues -- 2.73727 2.73750 2.77884 2.78381 2.79091 Alpha virt. eigenvalues -- 2.82324 2.82845 2.83779 2.84854 2.85226 Alpha virt. eigenvalues -- 2.86236 2.88004 2.90116 2.90617 2.91144 Alpha virt. eigenvalues -- 2.91875 2.92206 2.94610 2.95789 2.97778 Alpha virt. eigenvalues -- 2.97964 3.00538 3.01060 3.01747 3.05609 Alpha virt. eigenvalues -- 3.06079 3.06594 3.08428 3.09984 3.10339 Alpha virt. eigenvalues -- 3.13461 3.13891 3.14405 3.14668 3.14885 Alpha virt. eigenvalues -- 3.14986 3.15556 3.16704 3.21295 3.21500 Alpha virt. eigenvalues -- 3.22770 3.23961 3.25411 3.26857 3.27839 Alpha virt. eigenvalues -- 3.29511 3.31001 3.31934 3.31989 3.34374 Alpha virt. eigenvalues -- 3.36242 3.38259 3.38813 3.39732 3.39916 Alpha virt. eigenvalues -- 3.40130 3.40830 3.41123 3.42015 3.44111 Alpha virt. eigenvalues -- 3.49418 3.49659 3.49872 3.50311 3.53616 Alpha virt. eigenvalues -- 3.59507 3.59524 3.63396 3.64041 3.65680 Alpha virt. eigenvalues -- 3.68215 3.69642 3.71132 3.71343 3.77116 Alpha virt. eigenvalues -- 3.77483 3.80914 3.84813 3.85113 3.85528 Alpha virt. eigenvalues -- 3.85960 3.86277 3.86485 3.86637 3.89306 Alpha virt. eigenvalues -- 3.90606 3.91503 3.92769 3.94422 3.96239 Alpha virt. eigenvalues -- 3.96738 3.97179 3.98773 4.00140 4.00735 Alpha virt. eigenvalues -- 4.03138 4.03159 4.03477 4.07372 4.07806 Alpha virt. eigenvalues -- 4.15482 4.18815 4.19285 4.23762 4.24377 Alpha virt. eigenvalues -- 4.25248 4.29789 4.32055 4.32474 4.33138 Alpha virt. eigenvalues -- 4.36060 4.36242 4.40399 4.40635 4.40814 Alpha virt. eigenvalues -- 4.41406 4.41604 4.51965 4.55267 4.55599 Alpha virt. eigenvalues -- 4.57533 4.57575 4.63787 4.67592 4.67846 Alpha virt. eigenvalues -- 4.69031 4.74001 4.74516 4.75404 4.76305 Alpha virt. eigenvalues -- 4.81277 4.84929 4.85343 4.85926 4.86711 Alpha virt. eigenvalues -- 4.86822 4.90991 4.96483 5.07839 5.08224 Alpha virt. eigenvalues -- 5.11305 5.11908 5.14844 5.22350 5.23044 Alpha virt. eigenvalues -- 5.30467 5.30918 5.31541 5.44748 5.45378 Alpha virt. eigenvalues -- 5.52807 5.53631 5.55490 5.63605 5.64111 Alpha virt. eigenvalues -- 5.66455 5.67285 5.68140 5.87418 5.87489 Alpha virt. eigenvalues -- 5.91979 5.95391 6.26481 6.26727 6.32132 Alpha virt. eigenvalues -- 6.89694 7.88936 7.98103 8.09040 8.11668 Alpha virt. eigenvalues -- 8.12560 8.13076 8.13918 8.14191 8.14711 Alpha virt. eigenvalues -- 8.15556 8.15961 8.16489 8.17550 8.18202 Alpha virt. eigenvalues -- 8.19124 8.19598 8.20254 8.21311 8.21971 Alpha virt. eigenvalues -- 8.23100 8.23491 8.24643 8.25317 8.25821 Alpha virt. eigenvalues -- 8.27095 8.27698 8.29408 8.29902 8.29955 Alpha virt. eigenvalues -- 8.30758 8.31600 8.33349 8.33597 8.35633 Alpha virt. eigenvalues -- 8.37778 8.43498 8.47831 9.25325 9.48124 Alpha virt. eigenvalues -- 9.49957 9.52713 9.54612 9.56162 10.80706 Alpha virt. eigenvalues -- 10.82076 10.83624 10.85415 10.86567 10.87219 Alpha virt. eigenvalues -- 10.88340 10.88817 10.89139 10.89674 10.90971 Alpha virt. eigenvalues -- 10.93109 10.95575 11.00415 11.13470 11.16766 Alpha virt. eigenvalues -- 11.22838 11.25570 11.26639 11.26926 11.45488 Alpha virt. eigenvalues -- 22.57077 22.70806 23.28483 23.29005 23.39219 Alpha virt. eigenvalues -- 23.39891 24.25828 24.96140 25.00763 25.02754 Alpha virt. eigenvalues -- 25.07649 25.26965 25.48708 26.64721 32.26280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971938 -0.000479 0.363878 0.041492 -0.000703 -0.000599 2 Cl -0.000479 16.835932 -0.015505 -0.000000 -0.000000 -0.000000 3 Cl 0.363878 -0.015505 16.602338 -0.000789 0.000128 0.000001 4 Cl 0.041492 -0.000000 -0.000789 16.523424 0.380440 -0.049695 5 C -0.000703 -0.000000 0.000128 0.380440 4.793868 0.855337 6 N -0.000599 -0.000000 0.000001 -0.049695 0.855337 6.259412 7 C 0.000104 0.000099 -0.000105 0.000334 -0.002317 -0.000354 8 C -0.000274 -0.000002 0.000122 -0.000772 0.003103 -0.001700 9 C 0.000164 0.000001 -0.000780 -0.000860 0.001721 -0.001630 10 C 0.001996 -0.000188 -0.002807 -0.002657 -0.000809 -0.000354 11 C 0.000078 -0.008894 -0.001842 -0.000312 -0.000438 0.000048 12 C -0.000187 0.000904 0.001079 -0.003916 0.000355 0.000069 13 H 0.000005 -0.000001 -0.000000 -0.000003 -0.000048 -0.000006 14 H 0.000000 -0.000000 0.000001 -0.000132 0.000527 0.000653 15 H 0.000074 0.000000 -0.000001 -0.000201 0.000578 0.000745 16 H 0.000191 -0.000016 0.000167 -0.000054 -0.000100 -0.000006 17 H -0.000303 0.009604 -0.001362 -0.000071 -0.000008 -0.000000 18 H -0.000003 0.000862 0.000025 -0.000225 0.000005 0.000001 19 Al 0.006219 0.465136 0.190593 -0.000709 0.000088 -0.000000 20 Cl 0.010558 -0.015636 -0.016343 -0.000585 0.000357 -0.000009 21 Cl 0.002139 -0.015362 -0.014979 0.000002 0.000000 -0.000000 22 Cl 0.503925 -0.000001 -0.012986 -0.004426 0.002758 -0.000977 23 Cl 0.505179 -0.000008 -0.012932 -0.003294 0.000444 0.000014 7 8 9 10 11 12 1 Al 0.000104 -0.000274 0.000164 0.001996 0.000078 -0.000187 2 Cl 0.000099 -0.000002 0.000001 -0.000188 -0.008894 0.000904 3 Cl -0.000105 0.000122 -0.000780 -0.002807 -0.001842 0.001079 4 Cl 0.000334 -0.000772 -0.000860 -0.002657 -0.000312 -0.003916 5 C -0.002317 0.003103 0.001721 -0.000809 -0.000438 0.000355 6 N -0.000354 -0.001700 -0.001630 -0.000354 0.000048 0.000069 7 C 4.947954 0.433703 -0.043731 -0.035478 -0.034781 0.459198 8 C 0.433703 5.047922 0.410334 -0.022705 -0.052725 -0.026394 9 C -0.043731 0.410334 5.025217 0.413547 -0.026716 -0.031899 10 C -0.035478 -0.022705 0.413547 5.060801 0.407557 -0.029813 11 C -0.034781 -0.052725 -0.026716 0.407557 5.036434 0.442903 12 C 0.459198 -0.026394 -0.031899 -0.029813 0.442903 4.963283 13 H 0.446938 -0.040547 0.007942 -0.003054 0.008935 -0.040630 14 H -0.039662 0.452522 -0.044808 0.008941 -0.003305 0.008502 15 H 0.008599 -0.044266 0.454710 -0.043474 0.009425 -0.003325 16 H -0.001741 0.005910 -0.028828 0.439610 -0.038868 0.005377 17 H 0.002988 -0.000919 0.003235 -0.032087 0.420453 -0.025419 18 H -0.034980 0.007769 -0.002836 0.008483 -0.042227 0.443824 19 Al -0.000092 0.000018 -0.000101 -0.000188 0.001570 0.000852 20 Cl -0.000522 0.000018 0.000055 -0.000763 0.000435 0.000525 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000038 0.000002 22 Cl 0.000075 -0.000268 -0.000237 -0.001985 -0.000245 -0.000026 23 Cl 0.000001 0.000001 0.000002 -0.000025 -0.000007 0.000004 13 14 15 16 17 18 1 Al 0.000005 0.000000 0.000074 0.000191 -0.000303 -0.000003 2 Cl -0.000001 -0.000000 0.000000 -0.000016 0.009604 0.000862 3 Cl -0.000000 0.000001 -0.000001 0.000167 -0.001362 0.000025 4 Cl -0.000003 -0.000132 -0.000201 -0.000054 -0.000071 -0.000225 5 C -0.000048 0.000527 0.000578 -0.000100 -0.000008 0.000005 6 N -0.000006 0.000653 0.000745 -0.000006 -0.000000 0.000001 7 C 0.446938 -0.039662 0.008599 -0.001741 0.002988 -0.034980 8 C -0.040547 0.452522 -0.044266 0.005910 -0.000919 0.007769 9 C 0.007942 -0.044808 0.454710 -0.028828 0.003235 -0.002836 10 C -0.003054 0.008941 -0.043474 0.439610 -0.032087 0.008483 11 C 0.008935 -0.003305 0.009425 -0.038868 0.420453 -0.042227 12 C -0.040630 0.008502 -0.003325 0.005377 -0.025419 0.443824 13 H 0.487858 -0.004476 -0.000102 0.000032 -0.000131 -0.004376 14 H -0.004476 0.483885 -0.004425 -0.000118 0.000040 -0.000114 15 H -0.000102 -0.004425 0.484351 -0.003828 -0.000141 0.000025 16 H 0.000032 -0.000118 -0.003828 0.477077 -0.002878 -0.000096 17 H -0.000131 0.000040 -0.000141 -0.002878 0.482945 -0.004264 18 H -0.004376 -0.000114 0.000025 -0.000096 -0.004264 0.489134 19 Al -0.000007 0.000001 -0.000002 -0.000005 0.000917 0.000349 20 Cl -0.000020 0.000000 0.000001 -0.000007 -0.001266 0.000841 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000006 0.000000 22 Cl 0.000000 -0.000004 0.000638 0.001411 -0.000035 0.000000 23 Cl 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 1 Al 0.006219 0.010558 0.002139 0.503925 0.505179 2 Cl 0.465136 -0.015636 -0.015362 -0.000001 -0.000008 3 Cl 0.190593 -0.016343 -0.014979 -0.012986 -0.012932 4 Cl -0.000709 -0.000585 0.000002 -0.004426 -0.003294 5 C 0.000088 0.000357 0.000000 0.002758 0.000444 6 N -0.000000 -0.000009 -0.000000 -0.000977 0.000014 7 C -0.000092 -0.000522 -0.000000 0.000075 0.000001 8 C 0.000018 0.000018 0.000000 -0.000268 0.000001 9 C -0.000101 0.000055 -0.000000 -0.000237 0.000002 10 C -0.000188 -0.000763 0.000009 -0.001985 -0.000025 11 C 0.001570 0.000435 -0.000038 -0.000245 -0.000007 12 C 0.000852 0.000525 0.000002 -0.000026 0.000004 13 H -0.000007 -0.000020 -0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000004 0.000000 15 H -0.000002 0.000001 -0.000000 0.000638 0.000000 16 H -0.000005 -0.000007 0.000001 0.001411 -0.000000 17 H 0.000917 -0.001266 0.000006 -0.000035 0.000000 18 H 0.000349 0.000841 0.000000 0.000000 0.000000 19 Al 10.899473 0.440742 0.470007 0.000064 0.003590 20 Cl 0.440742 16.873726 -0.015961 -0.000019 -0.003916 21 Cl 0.470007 -0.015961 16.834706 -0.000004 -0.001465 22 Cl 0.000064 -0.000019 -0.000004 16.663592 -0.011244 23 Cl 0.003590 -0.003916 -0.001465 -0.011244 16.659600 Mulliken charges: 1 1 Al 0.594610 2 Cl -0.256446 3 Cl -0.077901 4 Cl 0.123009 5 C -0.035286 6 N -0.060950 7 C -0.106231 8 C -0.170850 9 C -0.134503 10 C -0.164557 11 C -0.117442 12 C -0.165267 13 H 0.141690 14 H 0.141971 15 H 0.140618 16 H 0.146768 17 H 0.148694 18 H 0.137803 19 Al 0.521486 20 Cl -0.272211 21 Cl -0.259061 22 Cl -0.140004 23 Cl -0.135943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.594610 2 Cl -0.256446 3 Cl -0.077901 4 Cl 0.123009 5 C -0.035286 6 N -0.060950 7 C 0.035460 8 C -0.028879 9 C 0.006115 10 C -0.017789 11 C 0.031253 12 C -0.027464 19 Al 0.521486 20 Cl -0.272211 21 Cl -0.259061 22 Cl -0.140004 23 Cl -0.135943 Electronic spatial extent (au): = 8331.3648 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8862 Y= -2.2005 Z= -2.0616 Tot= 3.1428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.8460 YY= -164.1000 ZZ= -153.6720 XY= -12.7851 XZ= -4.4777 YZ= 9.6512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9734 YY= 4.7727 ZZ= 15.2007 XY= -12.7851 XZ= -4.4777 YZ= 9.6512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7315 YYY= -41.3870 ZZZ= -3.6082 XYY= 28.8364 XXY= 29.5144 XXZ= -6.8747 XZZ= 2.4569 YZZ= -14.5122 YYZ= 8.7588 XYZ= -10.5021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6635.1363 YYYY= -3689.0237 ZZZZ= -1422.1935 XXXY= -218.0089 XXXZ= 57.7545 YYYX= -27.6922 YYYZ= 106.1505 ZZZX= -29.1512 ZZZY= 20.7773 XXYY= -1771.6509 XXZZ= -1237.2115 YYZZ= -831.2347 XXYZ= 118.0389 YYXZ= -37.2532 ZZXY= -4.9253 N-N= 2.483093987472D+03 E-N=-1.453894735724D+04 KE= 4.024836806786D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26236 LenP2D= 57737. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000288149 0.000064414 0.000252387 2 17 0.000002002 0.000244456 0.000084977 3 17 0.000049247 -0.000066109 -0.000239365 4 17 -0.000759832 -0.000447521 0.000435645 5 6 -0.001905547 -0.000694379 0.000585781 6 7 0.002756627 0.001094356 -0.000670673 7 6 -0.000168139 -0.000043492 0.000133311 8 6 0.000079709 0.000146085 -0.000119403 9 6 -0.000029651 -0.000056267 0.000058205 10 6 0.000087692 0.000050920 -0.000108022 11 6 -0.000051889 -0.000089982 0.000142929 12 6 0.000062778 0.000056916 -0.000066456 13 1 -0.000057202 0.000054786 -0.000077879 14 1 -0.000089875 0.000036483 -0.000061974 15 1 0.000022514 0.000056421 -0.000084697 16 1 0.000034959 -0.000002476 0.000009093 17 1 0.000047312 -0.000013576 0.000024188 18 1 -0.000047452 -0.000034357 0.000066957 19 13 -0.000411099 -0.000105946 0.000421839 20 17 -0.000224758 0.000042211 -0.000392564 21 17 0.000465413 -0.000310794 -0.000071731 22 17 0.000354070 0.000066267 -0.000210748 23 17 0.000071271 -0.000048415 -0.000111801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002756627 RMS 0.000485141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 21 22 DE= -2.14D-05 DEPred=-3.92D-05 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0643D-01 Trust test= 5.46D-01 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 ITU= 1 0 Eigenvalues --- -0.00122 0.00030 0.00040 0.00068 0.00090 Eigenvalues --- 0.00134 0.00159 0.00218 0.00233 0.00262 Eigenvalues --- 0.00445 0.00702 0.00714 0.01288 0.01585 Eigenvalues --- 0.01588 0.02371 0.02764 0.03250 0.03377 Eigenvalues --- 0.04586 0.05353 0.06473 0.06777 0.06778 Eigenvalues --- 0.06894 0.07044 0.07078 0.07105 0.07622 Eigenvalues --- 0.09511 0.09519 0.09536 0.10462 0.12688 Eigenvalues --- 0.12749 0.16256 0.18242 0.20388 0.22994 Eigenvalues --- 0.26786 0.29747 0.29762 0.30973 0.33726 Eigenvalues --- 0.42399 0.43226 0.43541 0.58678 0.58952 Eigenvalues --- 0.64394 0.66100 0.67267 0.67321 0.76282 Eigenvalues --- 0.99245 1.07742 1.21591 1.21668 1.46730 Eigenvalues --- 1.57563 1.57608 2.89952 RFO step: Lambda=-1.24924957D-03 EMin=-1.21638655D-03 I= 1 Eig= -1.22D-03 Dot1= 1.20D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.20D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.50D-04. Quartic linear search produced a step of -0.24774. Maximum step size ( 0.406) exceeded in Quadratic search. -- Step size scaled by 0.677 B after Tr= -0.008698 -0.003364 0.002569 Rot= 0.999998 0.001522 0.001051 0.000699 Ang= 0.23 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.43251 -0.00029 0.00029 -0.03326 -0.03080 -2.46331 Y1 5.50276 0.00006 0.00265 -0.02863 -0.03057 5.47219 Z1 -1.47350 0.00025 0.00438 -0.05334 -0.06823 -1.54173 X2 -7.71667 0.00000 0.00369 -0.06532 -0.07214 -7.78881 Y2 -3.14777 0.00024 -0.00040 0.00573 0.00911 -3.13867 Z2 -1.24515 0.00008 -0.00374 0.02476 0.01679 -1.22836 X3 -4.38717 0.00005 0.00506 -0.05005 -0.04458 -4.43174 Y3 2.20777 -0.00007 0.00067 -0.02387 -0.02916 2.17861 Z3 -2.84108 -0.00024 0.00277 -0.03891 -0.04952 -2.89060 X4 1.02242 -0.00076 0.00288 0.05293 0.04395 1.06637 Y4 2.63940 -0.00045 -0.00185 -0.00667 -0.00349 2.63592 Z4 3.09427 0.00044 -0.00158 0.16313 0.15836 3.25263 X5 3.83319 -0.00191 0.00091 0.05075 0.04264 3.87584 Y5 3.74933 -0.00069 0.00311 -0.00815 -0.00577 3.74356 Z5 2.55822 0.00059 -0.01055 0.10045 0.08923 2.64745 X6 5.82094 0.00276 -0.00062 0.04802 0.04039 5.86134 Y6 4.53912 0.00109 0.00737 0.00485 0.00741 4.54652 Z6 2.19879 -0.00067 -0.01820 0.04119 0.02404 2.22283 X7 3.22224 -0.00017 -0.00408 0.06836 0.04621 3.26846 Y7 -3.95191 -0.00004 0.00020 -0.02920 -0.03144 -3.98335 Z7 1.84760 0.00013 0.00268 -0.05066 -0.02639 1.82121 X8 4.92447 0.00008 -0.00214 0.03767 0.02240 4.94687 Y8 -2.49023 0.00015 -0.00043 0.00505 -0.00431 -2.49454 Z8 0.48822 -0.00012 0.00401 -0.05198 -0.02741 0.46081 X9 4.16533 -0.00003 0.00039 -0.00638 -0.01282 4.15251 Y9 -1.31522 -0.00006 -0.00144 0.04617 0.03025 -1.28497 Z9 -1.73247 0.00006 0.00232 -0.01628 0.00123 -1.73124 X10 1.70614 0.00009 0.00095 -0.01967 -0.02419 1.68194 Y10 -1.61008 0.00005 -0.00152 0.05360 0.03852 -1.57157 Z10 -2.59742 -0.00011 -0.00057 0.02059 0.03089 -2.56652 X11 0.00627 -0.00005 -0.00091 0.01040 -0.00094 0.00534 Y11 -3.07763 -0.00009 -0.00107 0.02110 0.01294 -3.06468 Z11 -1.24074 0.00014 -0.00201 0.02259 0.03250 -1.20824 X12 0.76184 0.00006 -0.00338 0.05478 0.03469 0.79652 Y12 -4.24470 0.00006 -0.00023 -0.02092 -0.02267 -4.26736 Z12 0.98352 -0.00007 -0.00040 -0.01310 0.00375 0.98727 X13 3.81278 -0.00006 -0.00608 0.10351 0.07446 3.88724 Y13 -4.86114 0.00005 0.00102 -0.06354 -0.06064 -4.92177 Z13 3.58171 -0.00008 0.00403 -0.07944 -0.04966 3.53205 X14 6.84099 -0.00009 -0.00270 0.04866 0.03178 6.87278 Y14 -2.25888 0.00004 -0.00007 -0.00285 -0.01257 -2.27144 Z14 1.16346 -0.00006 0.00638 -0.08190 -0.05159 1.11187 X15 5.48965 0.00002 0.00189 -0.02995 -0.03103 5.45862 Y15 -0.16756 0.00006 -0.00192 0.07119 0.04975 -0.11781 Z15 -2.78572 -0.00008 0.00333 -0.01809 -0.00039 -2.78611 X16 1.11634 0.00003 0.00270 -0.05232 -0.05019 1.06615 Y16 -0.69787 -0.00000 -0.00197 0.08352 0.06365 -0.63422 Z16 -4.33049 0.00001 -0.00169 0.04653 0.05156 -4.27893 X17 -1.90820 0.00005 -0.00039 -0.00004 -0.00981 -1.91801 Y17 -3.32153 -0.00001 -0.00120 0.02625 0.01867 -3.30286 Z17 -1.91848 0.00002 -0.00438 0.05134 0.05556 -1.86292 X18 -0.56774 -0.00005 -0.00483 0.07926 0.05387 -0.51387 Y18 -5.38139 -0.00003 0.00009 -0.04834 -0.04472 -5.42611 Z18 2.04223 0.00007 -0.00154 -0.01202 0.00447 2.04670 X19 -7.18924 -0.00041 0.00384 -0.04524 -0.05009 -7.23933 Y19 0.46300 -0.00011 -0.00148 0.01641 0.02264 0.48564 Z19 0.33466 0.00042 -0.00043 -0.00930 -0.02383 0.31084 X20 -4.95961 -0.00022 0.00140 -0.01644 -0.03040 -4.99001 Y20 0.60880 0.00004 -0.00551 0.04877 0.05785 0.66666 Z20 3.64602 -0.00039 0.00152 -0.03176 -0.04014 3.60588 X21 -10.29996 0.00047 0.00434 -0.03505 -0.03571 -10.33567 Y21 2.93659 -0.00031 -0.00086 0.02799 0.03886 2.97545 Z21 0.25174 -0.00007 0.00057 -0.02088 -0.04849 0.20325 X22 0.92887 0.00035 -0.00132 0.01240 0.01784 0.94672 Y22 6.23471 0.00007 0.00854 -0.09525 -0.10135 6.13336 Z22 -3.27084 -0.00021 0.00409 0.00515 -0.00490 -3.27575 X23 -4.19039 0.00007 -0.00187 -0.01318 -0.01554 -4.20594 Y23 7.64444 -0.00005 -0.00368 -0.00539 -0.00296 7.64147 Z23 1.24544 -0.00011 0.00905 -0.05736 -0.07784 1.16760 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.158362 0.001800 NO RMS Displacement 0.044529 0.001200 NO Predicted change in Energy=-2.041974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.303527 2.895759 -0.815848 2 17 0 -4.121663 -1.660910 -0.650018 3 17 0 -2.345178 1.152869 -1.529639 4 17 0 0.564300 1.394868 1.721217 5 6 0 2.051004 1.981005 1.400969 6 7 0 3.101687 2.405917 1.176271 7 6 0 1.729593 -2.107900 0.963742 8 6 0 2.617771 -1.320054 0.243850 9 6 0 2.197416 -0.679979 -0.916131 10 6 0 0.890047 -0.831637 -1.358146 11 6 0 0.002823 -1.621760 -0.639372 12 6 0 0.421502 -2.258192 0.522440 13 1 0 2.057037 -2.604489 1.869080 14 1 0 3.636918 -1.201996 0.588376 15 1 0 2.888579 -0.062340 -1.474344 16 1 0 0.564180 -0.335616 -2.264314 17 1 0 -1.014968 -1.747801 -0.985817 18 1 0 -0.271929 -2.871376 1.083069 19 13 0 -3.830889 0.256988 0.164488 20 17 0 -2.640597 0.352780 1.908150 21 17 0 -5.469399 1.574541 0.107556 22 17 0 0.500981 3.245633 -1.733452 23 17 0 -2.225687 4.043693 0.617870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.360282 0.000000 3 Cl 2.152255 3.441945 0.000000 4 Cl 3.489721 6.076083 4.369404 0.000000 5 C 4.123582 7.454658 5.347961 1.629848 0.000000 6 N 4.859463 8.488298 6.209703 2.785232 1.155410 7 C 6.115828 6.086149 5.783884 3.768430 4.124757 8 C 5.854281 6.806993 5.821638 3.710816 3.543606 9 C 5.005253 6.400297 4.936687 3.731978 3.531462 10 C 4.358822 5.128974 3.799257 3.813911 4.107493 11 C 4.705919 4.124686 3.742226 3.871394 4.619303 12 C 5.597316 4.729879 4.847771 3.847377 4.625785 13 H 6.982475 6.738882 6.711820 4.271415 4.609331 14 H 6.570498 7.870185 6.768815 4.179476 3.647867 15 H 5.172786 7.237294 5.373267 4.211572 3.625496 16 H 4.003519 5.130252 3.349582 4.345002 4.583850 17 H 4.655620 3.125999 3.237142 4.438298 5.385251 18 H 6.158727 4.391955 5.226773 4.394013 5.389127 19 Al 3.783084 2.103879 2.424872 4.799569 6.252822 20 Cl 3.959124 3.576692 3.542006 3.375242 4.991941 21 Cl 4.466854 3.585869 3.552319 6.248336 7.641635 22 Cl 2.054424 6.827652 3.538619 3.919704 3.718394 23 Cl 2.055159 6.143677 3.603185 4.002209 4.812278 6 7 8 9 10 6 N 0.000000 7 C 4.722537 0.000000 8 C 3.871233 1.388455 0.000000 9 C 3.836483 2.406604 1.389946 0.000000 10 C 4.668659 2.779361 2.406236 1.388377 0.000000 11 C 5.396453 2.405835 2.776519 2.404118 1.388558 12 C 5.418930 1.388681 2.404436 2.777430 2.406490 13 H 5.164828 1.083262 2.146059 3.388340 3.862623 14 H 3.694473 2.144634 1.082265 2.146675 3.386948 15 H 3.628149 3.387009 2.146479 1.082028 2.144633 16 H 5.078639 3.862580 3.387807 2.145610 1.083221 17 H 6.234969 3.385714 3.858994 3.385928 2.146407 18 H 6.264167 2.145512 3.385447 3.859623 3.386776 19 Al 7.328179 6.095118 6.639169 6.195652 5.078459 20 Cl 6.142055 5.103470 5.763566 5.696448 4.953481 21 Cl 8.677375 8.131353 8.590667 8.056726 6.955611 22 Cl 3.991902 6.119204 5.407034 4.353887 4.112951 23 Cl 5.601342 7.321610 7.236626 6.650570 6.114024 11 12 13 14 15 11 C 0.000000 12 C 1.389297 0.000000 13 H 3.387903 2.146703 0.000000 14 H 3.858784 3.385085 2.470468 0.000000 15 H 3.384753 3.859453 4.281643 2.472578 0.000000 16 H 2.147027 3.388607 4.945842 4.281376 2.470134 17 H 1.082501 2.144478 4.280370 4.941258 4.279849 18 H 2.145655 1.082195 2.472474 4.279093 4.941645 19 Al 4.344334 4.953493 6.764715 7.620791 6.923799 20 Cl 4.168495 4.256033 5.551103 6.600480 6.495027 21 Cl 6.381180 7.040219 8.787178 9.532332 8.662423 22 Cl 5.013651 5.948736 7.044394 5.916620 4.087842 23 Cl 6.216453 6.835970 8.006597 7.866910 6.884227 16 17 18 19 20 16 H 0.000000 17 H 2.474374 0.000000 18 H 4.281838 2.468768 0.000000 19 Al 5.056372 3.643047 4.826660 0.000000 20 Cl 5.306029 3.928123 4.084915 2.113368 0.000000 21 Cl 6.758590 5.663513 6.908799 2.103307 3.568887 22 Cl 3.620933 5.271759 6.778494 5.594575 5.612430 23 Cl 5.938745 6.130176 7.200817 4.137797 3.931897 21 22 23 21 Cl 0.000000 22 Cl 6.467402 0.000000 23 Cl 4.108381 3.687863 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.270101 -2.016686 -0.762703 2 17 0 2.720848 2.749563 -0.666113 3 17 0 1.208357 -0.226808 -1.503116 4 17 0 -1.825509 -0.568713 1.622656 5 6 0 -3.246171 -1.281465 1.261947 6 7 0 -4.249441 -1.795753 1.009105 7 6 0 -3.217593 2.799863 0.665650 8 6 0 -4.007734 1.917422 -0.058768 9 6 0 -3.484999 1.267424 -1.170614 10 6 0 -2.173488 1.503574 -1.560181 11 6 0 -1.384419 2.388165 -0.837019 12 6 0 -1.905293 3.034736 0.276885 13 1 0 -3.624719 3.304258 1.533574 14 1 0 -5.030122 1.733498 0.244866 15 1 0 -4.099619 0.576269 -1.732159 16 1 0 -1.767938 0.999590 -2.429029 17 1 0 -0.363901 2.579860 -1.142968 18 1 0 -1.288190 3.721725 0.841132 19 13 0 2.538999 0.848047 0.215630 20 17 0 1.277889 0.727518 1.907197 21 17 0 4.274211 -0.338437 0.287708 22 17 0 -1.456698 -2.542270 -1.743816 23 17 0 1.207988 -3.032087 0.758155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519447 0.1675316 0.1299791 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2476.5821099714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2476.5607809650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26208 LenP2D= 57648. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.53D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.002648 0.002593 -0.000493 Ang= -0.43 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21226800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2587 1442. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1949 1902. Error on total polarization charges = 0.01927 SCF Done: E(RwB97XD) = -4031.88256881 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78775-101.75328-101.71452-101.71430-101.68964 Alpha occ. eigenvalues -- -101.68535-101.68416 -56.28825 -56.25067 -14.46922 Alpha occ. eigenvalues -- -10.39689 -10.29243 -10.29208 -10.29205 -10.29154 Alpha occ. eigenvalues -- -10.29140 -10.29113 -9.67116 -9.64090 -9.60164 Alpha occ. eigenvalues -- -9.60144 -9.57714 -9.57285 -9.57165 -7.41879 Alpha occ. eigenvalues -- -7.40865 -7.40817 -7.38360 -7.38111 -7.37953 Alpha occ. eigenvalues -- -7.34486 -7.34465 -7.34104 -7.34090 -7.34060 Alpha occ. eigenvalues -- -7.34037 -7.32000 -7.31673 -7.31630 -7.31577 Alpha occ. eigenvalues -- -7.31459 -7.31229 -7.31208 -7.31107 -7.31088 Alpha occ. eigenvalues -- -4.35617 -4.31777 -2.89866 -2.89437 -2.89292 Alpha occ. eigenvalues -- -2.85925 -2.85609 -2.85590 -1.07166 -1.01226 Alpha occ. eigenvalues -- -0.98570 -0.96431 -0.94659 -0.93779 -0.92565 Alpha occ. eigenvalues -- -0.91119 -0.90832 -0.85179 -0.85136 -0.70170 Alpha occ. eigenvalues -- -0.70145 -0.67247 -0.62100 -0.58990 -0.55659 Alpha occ. eigenvalues -- -0.55144 -0.54020 -0.53977 -0.53734 -0.51626 Alpha occ. eigenvalues -- -0.51335 -0.51093 -0.50804 -0.49591 -0.49394 Alpha occ. eigenvalues -- -0.48424 -0.47137 -0.46807 -0.46500 -0.45211 Alpha occ. eigenvalues -- -0.45131 -0.44307 -0.43566 -0.43104 -0.42876 Alpha occ. eigenvalues -- -0.42796 -0.42549 -0.42525 -0.42309 -0.42233 Alpha occ. eigenvalues -- -0.41433 -0.41141 -0.40085 -0.33910 -0.33834 Alpha virt. eigenvalues -- 0.00234 0.01315 0.04595 0.04881 0.05624 Alpha virt. eigenvalues -- 0.06499 0.07279 0.07449 0.08734 0.10137 Alpha virt. eigenvalues -- 0.10541 0.12143 0.12489 0.14132 0.14861 Alpha virt. eigenvalues -- 0.15369 0.15694 0.17217 0.17390 0.17830 Alpha virt. eigenvalues -- 0.18696 0.19106 0.19339 0.19976 0.20381 Alpha virt. eigenvalues -- 0.20986 0.21720 0.22607 0.22719 0.23718 Alpha virt. eigenvalues -- 0.24006 0.24746 0.26027 0.26066 0.26952 Alpha virt. eigenvalues -- 0.27741 0.27916 0.28676 0.28841 0.29478 Alpha virt. eigenvalues -- 0.29575 0.30068 0.30296 0.30608 0.30810 Alpha virt. eigenvalues -- 0.31273 0.31622 0.32354 0.33525 0.33878 Alpha virt. eigenvalues -- 0.34143 0.34746 0.34873 0.36492 0.37939 Alpha virt. eigenvalues -- 0.38651 0.39153 0.39472 0.39840 0.40324 Alpha virt. eigenvalues -- 0.40571 0.41075 0.41501 0.41862 0.42281 Alpha virt. eigenvalues -- 0.42394 0.42746 0.42908 0.43813 0.44507 Alpha virt. eigenvalues -- 0.44900 0.45519 0.45982 0.46560 0.46711 Alpha virt. eigenvalues -- 0.48184 0.48278 0.48584 0.49149 0.49469 Alpha virt. eigenvalues -- 0.49811 0.50113 0.50746 0.51010 0.51211 Alpha virt. eigenvalues -- 0.51794 0.52027 0.52402 0.52893 0.53365 Alpha virt. eigenvalues -- 0.53431 0.53726 0.54355 0.54745 0.56107 Alpha virt. eigenvalues -- 0.56446 0.57019 0.57279 0.57595 0.57903 Alpha virt. eigenvalues -- 0.58102 0.58453 0.59469 0.59872 0.60616 Alpha virt. eigenvalues -- 0.61031 0.61571 0.62205 0.62538 0.63744 Alpha virt. eigenvalues -- 0.64374 0.65348 0.66186 0.66357 0.67241 Alpha virt. eigenvalues -- 0.67676 0.67905 0.68522 0.69508 0.70642 Alpha virt. eigenvalues -- 0.71080 0.71538 0.72475 0.72737 0.73334 Alpha virt. eigenvalues -- 0.73986 0.75168 0.75340 0.76017 0.76313 Alpha virt. eigenvalues -- 0.77605 0.78192 0.78884 0.79475 0.80970 Alpha virt. eigenvalues -- 0.81329 0.82142 0.82753 0.82919 0.83593 Alpha virt. eigenvalues -- 0.84418 0.84703 0.85208 0.86255 0.86933 Alpha virt. eigenvalues -- 0.87493 0.87789 0.88371 0.89298 0.89872 Alpha virt. eigenvalues -- 0.90500 0.91074 0.92008 0.93367 0.94413 Alpha virt. eigenvalues -- 0.95252 0.95934 0.97801 0.98809 1.00906 Alpha virt. eigenvalues -- 1.02039 1.03292 1.03910 1.04616 1.05032 Alpha virt. eigenvalues -- 1.06382 1.06891 1.08389 1.08754 1.09489 Alpha virt. eigenvalues -- 1.09927 1.10707 1.11888 1.12049 1.13059 Alpha virt. eigenvalues -- 1.13532 1.14108 1.15268 1.16482 1.16788 Alpha virt. eigenvalues -- 1.17235 1.17430 1.17786 1.18211 1.18305 Alpha virt. eigenvalues -- 1.18680 1.18950 1.19614 1.19989 1.21027 Alpha virt. eigenvalues -- 1.21460 1.23898 1.25421 1.25544 1.26675 Alpha virt. eigenvalues -- 1.27733 1.27747 1.28555 1.29146 1.30777 Alpha virt. eigenvalues -- 1.32250 1.32551 1.33820 1.34845 1.35509 Alpha virt. eigenvalues -- 1.37927 1.38205 1.39768 1.41715 1.43341 Alpha virt. eigenvalues -- 1.43793 1.44881 1.45862 1.48176 1.49887 Alpha virt. eigenvalues -- 1.52572 1.55729 1.56152 1.57740 1.59048 Alpha virt. eigenvalues -- 1.62221 1.64085 1.65510 1.66391 1.67030 Alpha virt. eigenvalues -- 1.68074 1.68840 1.69769 1.71107 1.72076 Alpha virt. eigenvalues -- 1.76052 1.78081 1.78847 1.81167 1.81667 Alpha virt. eigenvalues -- 1.82859 1.83195 1.83285 1.83894 1.84687 Alpha virt. eigenvalues -- 1.85207 1.85650 1.86256 1.86511 1.86984 Alpha virt. eigenvalues -- 1.87565 1.87782 1.88188 1.88500 1.89475 Alpha virt. eigenvalues -- 1.89747 1.90056 1.90677 1.91669 1.91820 Alpha virt. eigenvalues -- 1.92770 1.93575 1.93940 1.94873 1.95514 Alpha virt. eigenvalues -- 1.96208 1.96642 1.96879 1.97800 1.98482 Alpha virt. eigenvalues -- 1.98763 1.99636 2.00000 2.01237 2.01865 Alpha virt. eigenvalues -- 2.02261 2.02548 2.03213 2.04420 2.05341 Alpha virt. eigenvalues -- 2.05737 2.06475 2.07215 2.07829 2.08519 Alpha virt. eigenvalues -- 2.08952 2.09460 2.09943 2.11780 2.12044 Alpha virt. eigenvalues -- 2.12408 2.12784 2.13422 2.13702 2.14203 Alpha virt. eigenvalues -- 2.14302 2.14774 2.14793 2.15063 2.15556 Alpha virt. eigenvalues -- 2.16585 2.16795 2.16947 2.17161 2.17249 Alpha virt. eigenvalues -- 2.17771 2.17848 2.18143 2.18542 2.18879 Alpha virt. eigenvalues -- 2.19814 2.20420 2.20648 2.21194 2.24982 Alpha virt. eigenvalues -- 2.25920 2.27292 2.29090 2.29277 2.30292 Alpha virt. eigenvalues -- 2.30818 2.31371 2.31964 2.32616 2.32888 Alpha virt. eigenvalues -- 2.33189 2.33688 2.34508 2.35863 2.36158 Alpha virt. eigenvalues -- 2.36671 2.36933 2.37131 2.37496 2.37753 Alpha virt. eigenvalues -- 2.38710 2.39315 2.39658 2.40189 2.40862 Alpha virt. eigenvalues -- 2.41263 2.42478 2.43284 2.44155 2.44834 Alpha virt. eigenvalues -- 2.45825 2.45933 2.46517 2.47172 2.47629 Alpha virt. eigenvalues -- 2.48529 2.50276 2.50530 2.51005 2.52087 Alpha virt. eigenvalues -- 2.52344 2.53934 2.57040 2.58752 2.59531 Alpha virt. eigenvalues -- 2.60043 2.60682 2.61838 2.61994 2.66716 Alpha virt. eigenvalues -- 2.67643 2.69401 2.70621 2.71016 2.71455 Alpha virt. eigenvalues -- 2.73680 2.73788 2.77822 2.78357 2.79055 Alpha virt. eigenvalues -- 2.82548 2.82752 2.83438 2.84851 2.85212 Alpha virt. eigenvalues -- 2.86189 2.87999 2.90108 2.90592 2.91159 Alpha virt. eigenvalues -- 2.91818 2.92077 2.94593 2.95730 2.97363 Alpha virt. eigenvalues -- 2.97502 3.00370 3.00863 3.01476 3.05171 Alpha virt. eigenvalues -- 3.05507 3.05823 3.08372 3.09815 3.10317 Alpha virt. eigenvalues -- 3.13367 3.13764 3.14372 3.14539 3.14797 Alpha virt. eigenvalues -- 3.14958 3.15479 3.16569 3.21298 3.21488 Alpha virt. eigenvalues -- 3.22711 3.23889 3.25020 3.26784 3.27737 Alpha virt. eigenvalues -- 3.29494 3.30908 3.31918 3.32015 3.34522 Alpha virt. eigenvalues -- 3.36123 3.38200 3.38786 3.39686 3.39843 Alpha virt. eigenvalues -- 3.40093 3.40652 3.41082 3.41895 3.44041 Alpha virt. eigenvalues -- 3.49430 3.49594 3.49827 3.50326 3.53577 Alpha virt. eigenvalues -- 3.59361 3.59530 3.63292 3.63974 3.65645 Alpha virt. eigenvalues -- 3.67984 3.69602 3.70426 3.70633 3.77050 Alpha virt. eigenvalues -- 3.77529 3.80875 3.84705 3.85038 3.85487 Alpha virt. eigenvalues -- 3.85897 3.86218 3.86343 3.86538 3.89210 Alpha virt. eigenvalues -- 3.90327 3.91393 3.92527 3.94021 3.95890 Alpha virt. eigenvalues -- 3.96581 3.97005 3.98717 4.00018 4.00744 Alpha virt. eigenvalues -- 4.02989 4.03013 4.03323 4.07306 4.07617 Alpha virt. eigenvalues -- 4.15457 4.18723 4.19254 4.23659 4.24350 Alpha virt. eigenvalues -- 4.25072 4.29705 4.32027 4.32373 4.33031 Alpha virt. eigenvalues -- 4.35968 4.36107 4.40298 4.40516 4.40682 Alpha virt. eigenvalues -- 4.41310 4.41478 4.49824 4.54454 4.54757 Alpha virt. eigenvalues -- 4.57348 4.57487 4.63664 4.67025 4.67304 Alpha virt. eigenvalues -- 4.68905 4.73874 4.74486 4.75269 4.76282 Alpha virt. eigenvalues -- 4.81159 4.84730 4.85268 4.85805 4.86543 Alpha virt. eigenvalues -- 4.86809 4.90826 4.96310 5.07669 5.08113 Alpha virt. eigenvalues -- 5.10598 5.11244 5.14691 5.22180 5.22885 Alpha virt. eigenvalues -- 5.30298 5.30734 5.31507 5.44476 5.45207 Alpha virt. eigenvalues -- 5.51464 5.53422 5.55340 5.63351 5.63927 Alpha virt. eigenvalues -- 5.64860 5.65786 5.68105 5.87206 5.87241 Alpha virt. eigenvalues -- 5.91814 5.92129 6.26261 6.26399 6.31945 Alpha virt. eigenvalues -- 6.89483 7.89012 7.97854 8.08817 8.11705 Alpha virt. eigenvalues -- 8.12433 8.12780 8.13902 8.14191 8.14659 Alpha virt. eigenvalues -- 8.15510 8.15862 8.16396 8.17508 8.18141 Alpha virt. eigenvalues -- 8.18982 8.19597 8.20101 8.21133 8.21822 Alpha virt. eigenvalues -- 8.23005 8.23487 8.24528 8.25100 8.25810 Alpha virt. eigenvalues -- 8.27081 8.27688 8.29348 8.29794 8.29939 Alpha virt. eigenvalues -- 8.30661 8.31629 8.33249 8.33527 8.35619 Alpha virt. eigenvalues -- 8.37639 8.43454 8.46753 9.24970 9.48050 Alpha virt. eigenvalues -- 9.49926 9.52764 9.54471 9.56121 10.80523 Alpha virt. eigenvalues -- 10.82080 10.83598 10.85454 10.86547 10.87436 Alpha virt. eigenvalues -- 10.88367 10.88681 10.88907 10.89353 10.91059 Alpha virt. eigenvalues -- 10.93058 10.95602 11.00386 11.13440 11.16730 Alpha virt. eigenvalues -- 11.22757 11.25596 11.26639 11.26852 11.45142 Alpha virt. eigenvalues -- 22.55251 22.70026 23.27962 23.28860 23.38772 Alpha virt. eigenvalues -- 23.39540 24.25300 24.96182 25.00656 25.02531 Alpha virt. eigenvalues -- 25.07536 25.26644 25.48426 26.58101 32.24945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972369 -0.000475 0.363966 0.034213 -0.000549 -0.000536 2 Cl -0.000475 16.835603 -0.015521 -0.000000 -0.000000 -0.000000 3 Cl 0.363966 -0.015521 16.603479 -0.000510 0.000102 0.000001 4 Cl 0.034213 -0.000000 -0.000510 16.524093 0.383724 -0.049397 5 C -0.000549 -0.000000 0.000102 0.383724 4.787523 0.849080 6 N -0.000536 -0.000000 0.000001 -0.049397 0.849080 6.282033 7 C 0.000077 0.000097 -0.000092 0.000444 -0.002131 -0.000316 8 C -0.000322 -0.000003 0.000097 -0.000874 0.003039 -0.001733 9 C 0.000177 0.000001 -0.000648 -0.000996 0.001975 -0.001598 10 C 0.002552 -0.000205 -0.002383 -0.001963 -0.001016 -0.000395 11 C 0.000174 -0.008343 -0.001799 -0.000316 -0.000420 0.000053 12 C -0.000202 0.000920 0.000919 -0.003497 0.000322 0.000061 13 H 0.000005 -0.000001 -0.000000 -0.000027 -0.000046 -0.000005 14 H -0.000001 -0.000000 0.000000 -0.000128 0.000532 0.000647 15 H 0.000083 0.000000 0.000003 -0.000187 0.000550 0.000784 16 H 0.000101 -0.000016 -0.000157 -0.000043 -0.000107 -0.000006 17 H -0.000319 0.009219 -0.001343 -0.000070 -0.000007 -0.000000 18 H -0.000003 0.000730 0.000023 -0.000211 0.000004 0.000001 19 Al 0.006285 0.465413 0.189776 -0.000712 0.000076 0.000000 20 Cl 0.011441 -0.015565 -0.016620 -0.000833 0.000310 -0.000007 21 Cl 0.002178 -0.015396 -0.014952 0.000002 0.000000 -0.000000 22 Cl 0.503700 -0.000001 -0.013031 -0.003710 0.002428 -0.000937 23 Cl 0.504724 -0.000008 -0.012870 -0.002720 0.000383 0.000013 7 8 9 10 11 12 1 Al 0.000077 -0.000322 0.000177 0.002552 0.000174 -0.000202 2 Cl 0.000097 -0.000003 0.000001 -0.000205 -0.008343 0.000920 3 Cl -0.000092 0.000097 -0.000648 -0.002383 -0.001799 0.000919 4 Cl 0.000444 -0.000874 -0.000996 -0.001963 -0.000316 -0.003497 5 C -0.002131 0.003039 0.001975 -0.001016 -0.000420 0.000322 6 N -0.000316 -0.001733 -0.001598 -0.000395 0.000053 0.000061 7 C 4.945200 0.436744 -0.043519 -0.035776 -0.035921 0.462606 8 C 0.436744 5.040328 0.413986 -0.023429 -0.051065 -0.028756 9 C -0.043519 0.413986 5.020858 0.415117 -0.027751 -0.030671 10 C -0.035776 -0.023429 0.415117 5.061273 0.409695 -0.030911 11 C -0.035921 -0.051065 -0.027751 0.409695 5.025323 0.449893 12 C 0.462606 -0.028756 -0.030671 -0.030911 0.449893 4.953208 13 H 0.446142 -0.040474 0.007942 -0.003033 0.008891 -0.040358 14 H -0.039632 0.452111 -0.044723 0.008989 -0.003280 0.008445 15 H 0.008494 -0.043596 0.453974 -0.043442 0.009299 -0.003248 16 H -0.001536 0.005455 -0.027129 0.436470 -0.037503 0.004829 17 H 0.003155 -0.000934 0.003351 -0.033377 0.420578 -0.024659 18 H -0.035232 0.007751 -0.002826 0.008510 -0.041826 0.443383 19 Al -0.000073 0.000016 -0.000092 -0.000191 0.001499 0.000864 20 Cl -0.000476 0.000028 0.000023 -0.000712 0.000313 0.000857 21 Cl -0.000000 0.000000 -0.000000 0.000008 -0.000037 0.000002 22 Cl 0.000086 -0.000369 -0.000297 -0.002268 -0.000186 -0.000039 23 Cl 0.000001 0.000001 0.000003 -0.000031 -0.000007 0.000004 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000083 0.000101 -0.000319 -0.000003 2 Cl -0.000001 -0.000000 0.000000 -0.000016 0.009219 0.000730 3 Cl -0.000000 0.000000 0.000003 -0.000157 -0.001343 0.000023 4 Cl -0.000027 -0.000128 -0.000187 -0.000043 -0.000070 -0.000211 5 C -0.000046 0.000532 0.000550 -0.000107 -0.000007 0.000004 6 N -0.000005 0.000647 0.000784 -0.000006 -0.000000 0.000001 7 C 0.446142 -0.039632 0.008494 -0.001536 0.003155 -0.035232 8 C -0.040474 0.452111 -0.043596 0.005455 -0.000934 0.007751 9 C 0.007942 -0.044723 0.453974 -0.027129 0.003351 -0.002826 10 C -0.003033 0.008989 -0.043442 0.436470 -0.033377 0.008510 11 C 0.008891 -0.003280 0.009299 -0.037503 0.420578 -0.041826 12 C -0.040358 0.008445 -0.003248 0.004829 -0.024659 0.443383 13 H 0.488165 -0.004465 -0.000102 0.000033 -0.000135 -0.004355 14 H -0.004465 0.484330 -0.004406 -0.000120 0.000040 -0.000116 15 H -0.000102 -0.004406 0.484587 -0.003691 -0.000140 0.000026 16 H 0.000033 -0.000120 -0.003691 0.476633 -0.002812 -0.000099 17 H -0.000135 0.000040 -0.000140 -0.002812 0.485618 -0.004273 18 H -0.004355 -0.000116 0.000026 -0.000099 -0.004273 0.489367 19 Al -0.000006 0.000000 -0.000003 -0.000000 0.001020 0.000297 20 Cl -0.000015 0.000000 0.000000 -0.000003 -0.001342 0.000685 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000006 -0.000000 22 Cl 0.000000 -0.000006 0.000796 0.001403 -0.000034 0.000000 23 Cl 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 20 21 22 23 1 Al 0.006285 0.011441 0.002178 0.503700 0.504724 2 Cl 0.465413 -0.015565 -0.015396 -0.000001 -0.000008 3 Cl 0.189776 -0.016620 -0.014952 -0.013031 -0.012870 4 Cl -0.000712 -0.000833 0.000002 -0.003710 -0.002720 5 C 0.000076 0.000310 0.000000 0.002428 0.000383 6 N 0.000000 -0.000007 -0.000000 -0.000937 0.000013 7 C -0.000073 -0.000476 -0.000000 0.000086 0.000001 8 C 0.000016 0.000028 0.000000 -0.000369 0.000001 9 C -0.000092 0.000023 -0.000000 -0.000297 0.000003 10 C -0.000191 -0.000712 0.000008 -0.002268 -0.000031 11 C 0.001499 0.000313 -0.000037 -0.000186 -0.000007 12 C 0.000864 0.000857 0.000002 -0.000039 0.000004 13 H -0.000006 -0.000015 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000006 0.000000 15 H -0.000003 0.000000 -0.000000 0.000796 0.000000 16 H -0.000000 -0.000003 0.000001 0.001403 -0.000001 17 H 0.001020 -0.001342 0.000006 -0.000034 0.000001 18 H 0.000297 0.000685 -0.000000 0.000000 0.000000 19 Al 10.898934 0.440908 0.469945 0.000058 0.003656 20 Cl 0.440908 16.873238 -0.015904 -0.000023 -0.004225 21 Cl 0.469945 -0.015904 16.834531 -0.000004 -0.001514 22 Cl 0.000058 -0.000023 -0.000004 16.663224 -0.011334 23 Cl 0.003656 -0.004225 -0.001514 -0.011334 16.660079 Mulliken charges: 1 1 Al 0.600362 2 Cl -0.256451 3 Cl -0.078440 4 Cl 0.123720 5 C -0.025775 6 N -0.077741 7 C -0.108339 8 C -0.168001 9 C -0.137156 10 C -0.163480 11 C -0.117265 12 C -0.163972 13 H 0.141844 14 H 0.141781 15 H 0.140220 16 H 0.148297 17 H 0.146460 18 H 0.138165 19 Al 0.522328 20 Cl -0.272079 21 Cl -0.258865 22 Cl -0.139458 23 Cl -0.136156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.600362 2 Cl -0.256451 3 Cl -0.078440 4 Cl 0.123720 5 C -0.025775 6 N -0.077741 7 C 0.033505 8 C -0.026220 9 C 0.003064 10 C -0.015183 11 C 0.029195 12 C -0.025806 19 Al 0.522328 20 Cl -0.272079 21 Cl -0.258865 22 Cl -0.139458 23 Cl -0.136156 Electronic spatial extent (au): = 8383.0421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7365 Y= -2.1859 Z= -2.1052 Tot= 3.1229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.2044 YY= -163.9975 ZZ= -153.3647 XY= -13.2122 XZ= -4.9133 YZ= 9.8292 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3489 YY= 4.8580 ZZ= 15.4908 XY= -13.2122 XZ= -4.9133 YZ= 9.8292 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0078 YYY= -40.2626 ZZZ= -3.0667 XYY= 28.8184 XXY= 31.1716 XXZ= -6.2800 XZZ= 3.0730 YZZ= -15.5134 YYZ= 8.4832 XYZ= -10.3561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6729.7131 YYYY= -3656.2879 ZZZZ= -1438.5313 XXXY= -229.2148 XXXZ= 52.3066 YYYX= -35.2533 YYYZ= 107.6307 ZZZX= -32.0027 ZZZY= 21.6995 XXYY= -1782.1024 XXZZ= -1252.2449 YYZZ= -828.7685 XXYZ= 118.3845 YYXZ= -39.6554 ZZXY= -2.7680 N-N= 2.476560780965D+03 E-N=-1.452589072233D+04 KE= 4.024771191219D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26208 LenP2D= 57648. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000217647 0.000130749 0.000646748 2 17 0.000064594 0.000180819 0.000112935 3 17 -0.000034034 0.000165425 -0.000348345 4 17 0.003733438 0.001109447 -0.000686192 5 6 0.010077370 0.004465105 -0.002334532 6 7 -0.013408013 -0.005678926 0.002991440 7 6 -0.000069906 -0.000016837 0.000193518 8 6 -0.000208120 0.000414643 -0.000688758 9 6 0.000223652 -0.000290020 0.000745891 10 6 0.000002841 0.000047085 -0.000030576 11 6 0.000178535 -0.000433949 0.000833872 12 6 -0.000232570 0.000406376 -0.000639840 13 1 -0.000279919 0.000412838 -0.000662945 14 1 -0.000100451 0.000149314 -0.000152338 15 1 0.000065918 0.000013267 0.000044000 16 1 0.000210043 -0.000332143 0.000486264 17 1 0.000044804 -0.000079211 0.000103335 18 1 -0.000078310 0.000089480 -0.000096510 19 13 -0.000330861 -0.000081508 0.000327345 20 17 -0.000295596 -0.000082850 -0.000268184 21 17 0.000381028 -0.000308297 -0.000037167 22 17 0.000029560 -0.000003632 -0.000014305 23 17 0.000243644 -0.000277175 -0.000525656 ------------------------------------------------------------------- Cartesian Forces: Max 0.013408013 RMS 0.002313900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 21 23 22 ITU= 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00013 0.00033 0.00068 0.00076 0.00113 Eigenvalues --- 0.00131 0.00159 0.00218 0.00230 0.00264 Eigenvalues --- 0.00466 0.00704 0.00742 0.01393 0.01585 Eigenvalues --- 0.01589 0.02372 0.02765 0.03250 0.03378 Eigenvalues --- 0.04587 0.05353 0.06474 0.06777 0.06778 Eigenvalues --- 0.06894 0.07045 0.07078 0.07105 0.07622 Eigenvalues --- 0.09511 0.09519 0.09537 0.10461 0.12688 Eigenvalues --- 0.12750 0.16261 0.18242 0.20394 0.23004 Eigenvalues --- 0.26786 0.29747 0.29762 0.30977 0.33727 Eigenvalues --- 0.42402 0.43235 0.43542 0.58665 0.58960 Eigenvalues --- 0.64397 0.66100 0.67266 0.67320 0.76284 Eigenvalues --- 0.99245 1.07742 1.21591 1.21670 1.46730 Eigenvalues --- 1.57563 1.57608 2.90020 RFO step: Lambda=-7.72295005D-05 EMin= 1.31653878D-04 Quartic linear search produced a step of -0.63337. B after Tr= 0.001145 -0.007364 -0.003064 Rot= 0.999999 0.000929 -0.000452 -0.000189 Ang= 0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46331 -0.00022 0.01951 -0.03170 -0.01451 -2.47782 Y1 5.47219 0.00013 0.01936 -0.01963 -0.01144 5.46075 Z1 -1.54173 0.00065 0.04321 -0.04225 -0.01002 -1.55175 X2 -7.78881 0.00006 0.04569 -0.02801 0.01890 -7.76991 Y2 -3.13867 0.00018 -0.00577 -0.00894 -0.02731 -3.16597 Z2 -1.22836 0.00011 -0.01064 -0.00357 -0.00438 -1.23274 X3 -4.43174 -0.00003 0.02823 -0.05475 -0.02882 -4.46057 Y3 2.17861 0.00017 0.01847 -0.00071 0.00332 2.18192 Z3 -2.89060 -0.00035 0.03136 -0.04128 -0.01302 -2.90362 X4 1.06637 0.00373 -0.02784 0.09820 0.07340 1.13977 Y4 2.63592 0.00111 0.00221 -0.00875 -0.00754 2.62838 Z4 3.25263 -0.00069 -0.10030 0.04292 -0.06637 3.18626 X5 3.87584 0.01008 -0.02701 0.08679 0.06189 3.93772 Y5 3.74356 0.00447 0.00366 0.01318 0.01587 3.75942 Z5 2.64745 -0.00233 -0.05652 0.05280 -0.01733 2.63012 X6 5.86134 -0.01341 -0.02558 0.08446 0.06035 5.92169 Y6 4.54652 -0.00568 -0.00469 0.00995 0.00435 4.55088 Z6 2.22283 0.00299 -0.01523 0.07041 0.03830 2.26113 X7 3.26846 -0.00007 -0.02927 -0.01908 -0.04405 3.22441 Y7 -3.98335 -0.00002 0.01991 0.00031 0.01748 -3.96587 Z7 1.82121 0.00019 0.01672 -0.00687 0.01123 1.83244 X8 4.94687 -0.00021 -0.01419 -0.01228 -0.02395 4.92292 Y8 -2.49454 0.00041 0.00273 0.00806 0.00619 -2.48835 Z8 0.46081 -0.00069 0.01736 0.00841 0.02287 0.48368 X9 4.15251 0.00022 0.00812 -0.00568 0.00252 4.15503 Y9 -1.28497 -0.00029 -0.01916 0.03179 0.00366 -1.28132 Z9 -1.73124 0.00075 -0.00078 0.01991 0.01467 -1.71656 X10 1.68194 0.00000 0.01532 -0.00564 0.00909 1.69103 Y10 -1.57157 0.00005 -0.02440 0.04718 0.01129 -1.56028 Z10 -2.56652 -0.00003 -0.01957 0.01592 -0.00536 -2.57189 X11 0.00534 0.00018 0.00059 -0.01201 -0.01023 -0.00489 Y11 -3.06468 -0.00043 -0.00820 0.03890 0.02106 -3.04362 Z11 -1.20824 0.00083 -0.02058 0.00034 -0.01766 -1.22590 X12 0.79652 -0.00023 -0.02197 -0.01892 -0.03726 0.75926 Y12 -4.26736 0.00041 0.01436 0.01595 0.02505 -4.24232 Z12 0.98727 -0.00064 -0.00238 -0.01060 -0.00886 0.97841 X13 3.88724 -0.00028 -0.04716 -0.02427 -0.06522 3.82202 Y13 -4.92177 0.00041 0.03841 -0.01829 0.02079 -4.90098 Z13 3.53205 -0.00066 0.03146 -0.01587 0.01817 3.55022 X14 6.87278 -0.00010 -0.02013 -0.01216 -0.02924 6.84354 Y14 -2.27144 0.00015 0.00796 -0.00477 0.00055 -2.27089 Z14 1.11187 -0.00015 0.03267 0.01122 0.03885 1.15072 X15 5.45862 0.00007 0.01965 -0.00074 0.01761 5.47623 Y15 -0.11781 0.00001 -0.03151 0.03828 -0.00364 -0.12145 Z15 -2.78611 0.00004 0.00025 0.03189 0.02433 -2.76177 X16 1.06615 0.00021 0.03179 -0.00001 0.02928 1.09543 Y16 -0.63422 -0.00033 -0.04031 0.06527 0.01005 -0.62418 Z16 -4.27893 0.00049 -0.03266 0.02401 -0.01156 -4.29049 X17 -1.91801 0.00004 0.00621 -0.01172 -0.00484 -1.92285 Y17 -3.30286 -0.00008 -0.01182 0.04992 0.02648 -3.27639 Z17 -1.86292 0.00010 -0.03519 -0.00344 -0.03389 -1.89681 X18 -0.51387 -0.00008 -0.03412 -0.02422 -0.05332 -0.56719 Y18 -5.42611 0.00009 0.02832 0.00993 0.03444 -5.39168 Z18 2.04670 -0.00010 -0.00283 -0.02253 -0.01791 2.02880 X19 -7.23933 -0.00033 0.03173 -0.02055 0.01244 -7.22689 Y19 0.48564 -0.00008 -0.01434 -0.00970 -0.03354 0.45210 Z19 0.31084 0.00033 0.01509 -0.00595 0.01176 0.32259 X20 -4.99001 -0.00030 0.01925 0.02309 0.04650 -4.94350 Y20 0.66666 -0.00008 -0.03664 0.00078 -0.03842 0.62824 Z20 3.60588 -0.00027 0.02542 -0.03670 -0.01104 3.59484 X21 -10.33567 0.00038 0.02262 -0.02596 -0.00308 -10.33874 Y21 2.97545 -0.00031 -0.02461 -0.01553 -0.05094 2.92451 Z21 0.20325 -0.00004 0.03071 0.02504 0.05659 0.25984 X22 0.94672 0.00003 -0.01130 -0.01356 -0.02903 0.91769 Y22 6.13336 -0.00000 0.06419 -0.05406 -0.00302 6.13034 Z22 -3.27575 -0.00001 0.00311 -0.02246 -0.03466 -3.31040 X23 -4.20594 0.00024 0.00985 0.00238 0.01156 -4.19438 Y23 7.64147 -0.00028 0.00188 -0.01987 -0.02473 7.61675 Z23 1.16760 -0.00053 0.04930 -0.02059 0.01528 1.18289 Item Value Threshold Converged? Maximum Force 0.013408 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.073398 0.001800 NO RMS Displacement 0.029117 0.001200 NO Predicted change in Energy=-1.654022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.311207 2.889707 -0.821151 2 17 0 -4.111660 -1.675361 -0.652335 3 17 0 -2.360430 1.154624 -1.536529 4 17 0 0.603141 1.390876 1.686097 5 6 0 2.083753 1.989402 1.391801 6 7 0 3.133623 2.408221 1.196540 7 6 0 1.706283 -2.098648 0.969683 8 6 0 2.605099 -1.316777 0.255951 9 6 0 2.198748 -0.678044 -0.908366 10 6 0 0.894857 -0.825663 -1.360984 11 6 0 -0.002590 -1.610616 -0.648719 12 6 0 0.401785 -2.244936 0.517753 13 1 0 2.022526 -2.593489 1.878693 14 1 0 3.621444 -1.201703 0.608936 15 1 0 2.897896 -0.064267 -1.461467 16 1 0 0.579675 -0.330300 -2.270431 17 1 0 -1.017527 -1.733789 -1.003750 18 1 0 -0.300146 -2.853152 1.073594 19 13 0 -3.824305 0.239240 0.170709 20 17 0 -2.615988 0.332448 1.902306 21 17 0 -5.471027 1.547586 0.137503 22 17 0 0.485620 3.244036 -1.751790 23 17 0 -2.219570 4.030608 0.625956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.358254 0.000000 3 Cl 2.150150 3.443461 0.000000 4 Cl 3.492494 6.090930 4.384505 0.000000 5 C 4.151320 7.482788 5.387274 1.623901 0.000000 6 N 4.905040 8.519866 6.263049 2.770920 1.147068 7 C 6.098854 6.054633 5.779536 3.729203 4.127084 8 C 5.847402 6.787373 5.829004 3.658489 3.534512 9 C 5.005620 6.393860 4.953722 3.682069 3.524096 10 C 4.354550 5.127317 3.814347 3.779265 4.112892 11 C 4.689895 4.109582 3.740878 3.850614 4.634293 12 C 5.575981 4.697309 4.838070 3.824226 4.639245 13 H 6.961923 6.699053 6.702417 4.234019 4.609089 14 H 6.566264 7.849590 6.777766 4.122123 3.627743 15 H 5.181941 7.237693 5.398270 4.158185 3.608534 16 H 4.005532 5.141600 3.374585 4.314755 4.588595 17 H 4.636410 3.114574 3.229578 4.430053 5.405437 18 H 6.131291 4.346684 5.207666 4.382107 5.406899 19 Al 3.784762 2.103728 2.428069 4.819226 6.281662 20 Cl 3.957177 3.576944 3.544979 3.395557 5.009359 21 Cl 4.474864 3.585960 3.554239 6.270424 7.670929 22 Cl 2.054318 6.822335 3.537228 3.907311 3.743033 23 Cl 2.054483 6.145903 3.601037 4.007466 4.824068 6 7 8 9 10 6 N 0.000000 7 C 4.732930 0.000000 8 C 3.878099 1.388743 0.000000 9 C 3.850928 2.405765 1.388789 0.000000 10 C 4.691589 2.776853 2.404288 1.388088 0.000000 11 C 5.421426 2.403674 2.775755 2.404787 1.388843 12 C 5.438342 1.388293 2.405122 2.778137 2.405641 13 H 5.168846 1.082209 2.145385 3.386397 3.859061 14 H 3.689823 2.145342 1.082034 2.144875 3.384711 15 H 3.637824 3.386611 2.145701 1.082335 2.145224 16 H 5.103140 3.859357 3.384979 2.144189 1.082505 17 H 6.263351 3.383297 3.858000 3.386462 2.146979 18 H 6.283942 2.146120 3.386656 3.860536 3.386136 19 Al 7.359998 6.057349 6.615564 6.187324 5.074503 20 Cl 6.153452 5.045993 5.717533 5.665921 4.931157 21 Cl 8.712190 8.093289 8.569855 8.054360 6.957172 22 Cl 4.050082 6.118882 5.415186 4.362211 4.108851 23 Cl 5.622667 7.286855 7.211718 6.636798 6.101717 11 12 13 14 15 11 C 0.000000 12 C 1.387998 0.000000 13 H 3.384516 2.144865 0.000000 14 H 3.857788 3.385684 2.471010 0.000000 15 H 3.385938 3.860466 4.280175 2.470597 0.000000 16 H 2.146670 3.386952 4.941566 4.278137 2.469685 17 H 1.082273 2.142589 4.276620 4.940033 4.281044 18 H 2.144481 1.082402 2.471925 4.280428 4.942862 19 Al 4.324226 4.914408 6.717663 7.596547 6.924168 20 Cl 4.136795 4.203196 5.484294 6.552250 6.471110 21 Cl 6.363661 7.001267 8.736909 9.510724 8.671427 22 Cl 5.002276 5.940259 7.044089 5.930516 4.104660 23 Cl 6.193804 6.801888 7.965136 7.841863 6.878503 16 17 18 19 20 16 H 0.000000 17 H 2.474937 0.000000 18 H 4.280347 2.466367 0.000000 19 Al 5.067403 3.626320 4.774703 0.000000 20 Cl 5.297474 3.907631 4.024666 2.113562 0.000000 21 Cl 6.777580 5.648322 6.854252 2.103465 3.569641 22 Cl 3.612992 5.253357 6.765791 5.594663 5.608007 23 Cl 5.936527 6.109757 7.160358 4.142089 3.932252 21 22 23 21 Cl 0.000000 22 Cl 6.475261 0.000000 23 Cl 4.120189 3.686520 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.260603 -2.021139 -0.760155 2 17 0 2.744372 2.725883 -0.673212 3 17 0 1.226650 -0.250831 -1.505749 4 17 0 -1.865203 -0.550681 1.588507 5 6 0 -3.287663 -1.259837 1.255702 6 7 0 -4.297305 -1.756553 1.032855 7 6 0 -3.159463 2.822910 0.666155 8 6 0 -3.970033 1.952625 -0.050912 9 6 0 -3.467655 1.294251 -1.165764 10 6 0 -2.156173 1.510457 -1.565838 11 6 0 -1.347099 2.383660 -0.850436 12 6 0 -1.847322 3.037860 0.266855 13 1 0 -3.550429 3.333165 1.536765 14 1 0 -4.992302 1.784096 0.261117 15 1 0 -4.097892 0.611807 -1.721209 16 1 0 -1.766210 0.999592 -2.436908 17 1 0 -0.326668 2.560080 -1.164936 18 1 0 -1.214076 3.715065 0.825412 19 13 0 2.544330 0.832687 0.222033 20 17 0 1.263607 0.731169 1.900302 21 17 0 4.273029 -0.361554 0.321799 22 17 0 -1.462731 -2.535118 -1.753215 23 17 0 1.171866 -3.035905 0.776318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2523680 0.1674843 0.1300292 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2477.5815209255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2477.5601349250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26215 LenP2D= 57675. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.48D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.001227 0.004658 0.003868 Ang= -0.71 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 0.001415 0.002075 0.004371 Ang= 0.58 deg. 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. Inv3: Mode=1 IEnd= 21370683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1256 227. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1256 227. Error on total polarization charges = 0.01925 SCF Done: E(RwB97XD) = -4031.88265906 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78696-101.75320-101.71445-101.71420-101.68962 Alpha occ. eigenvalues -- -101.68544-101.68424 -56.28796 -56.25082 -14.46666 Alpha occ. eigenvalues -- -10.39408 -10.29238 -10.29200 -10.29198 -10.29148 Alpha occ. eigenvalues -- -10.29132 -10.29105 -9.67056 -9.64083 -9.60159 Alpha occ. eigenvalues -- -9.60135 -9.57711 -9.57294 -9.57172 -7.41815 Alpha occ. eigenvalues -- -7.40804 -7.40757 -7.38352 -7.38104 -7.37945 Alpha occ. eigenvalues -- -7.34480 -7.34455 -7.34100 -7.34081 -7.34055 Alpha occ. eigenvalues -- -7.34027 -7.31997 -7.31670 -7.31626 -7.31586 Alpha occ. eigenvalues -- -7.31466 -7.31237 -7.31217 -7.31114 -7.31095 Alpha occ. eigenvalues -- -4.35593 -4.31790 -2.89842 -2.89413 -2.89269 Alpha occ. eigenvalues -- -2.85939 -2.85621 -2.85603 -1.07378 -1.01418 Alpha occ. eigenvalues -- -0.98568 -0.96463 -0.94657 -0.93776 -0.92565 Alpha occ. eigenvalues -- -0.91119 -0.90838 -0.85184 -0.85176 -0.70188 Alpha occ. eigenvalues -- -0.70162 -0.67243 -0.62125 -0.58985 -0.55654 Alpha occ. eigenvalues -- -0.55151 -0.54091 -0.54046 -0.53870 -0.51627 Alpha occ. eigenvalues -- -0.51331 -0.51128 -0.50807 -0.49560 -0.49356 Alpha occ. eigenvalues -- -0.48414 -0.47145 -0.46813 -0.46536 -0.45219 Alpha occ. eigenvalues -- -0.45136 -0.44291 -0.43558 -0.43118 -0.42883 Alpha occ. eigenvalues -- -0.42806 -0.42570 -0.42546 -0.42332 -0.42248 Alpha occ. eigenvalues -- -0.41440 -0.41149 -0.40089 -0.33907 -0.33873 Alpha virt. eigenvalues -- 0.00256 0.01314 0.04658 0.04882 0.05687 Alpha virt. eigenvalues -- 0.06569 0.07566 0.07759 0.08796 0.10141 Alpha virt. eigenvalues -- 0.10557 0.12152 0.12483 0.14132 0.14899 Alpha virt. eigenvalues -- 0.15343 0.15696 0.17218 0.17347 0.17838 Alpha virt. eigenvalues -- 0.18742 0.19108 0.19340 0.20002 0.20410 Alpha virt. eigenvalues -- 0.20981 0.21735 0.22582 0.22712 0.23750 Alpha virt. eigenvalues -- 0.24022 0.24733 0.26035 0.26088 0.26942 Alpha virt. eigenvalues -- 0.27742 0.27919 0.28695 0.28829 0.29461 Alpha virt. eigenvalues -- 0.29591 0.30050 0.30308 0.30574 0.30784 Alpha virt. eigenvalues -- 0.31247 0.31650 0.32373 0.33468 0.33854 Alpha virt. eigenvalues -- 0.34115 0.34746 0.34812 0.36454 0.37932 Alpha virt. eigenvalues -- 0.38658 0.39166 0.39476 0.39890 0.40340 Alpha virt. eigenvalues -- 0.40554 0.41066 0.41483 0.41863 0.42237 Alpha virt. eigenvalues -- 0.42391 0.42748 0.42916 0.43813 0.44544 Alpha virt. eigenvalues -- 0.44932 0.45577 0.46055 0.46610 0.46807 Alpha virt. eigenvalues -- 0.48293 0.48349 0.48621 0.49216 0.49473 Alpha virt. eigenvalues -- 0.49928 0.50161 0.50825 0.51112 0.51271 Alpha virt. eigenvalues -- 0.51864 0.52159 0.52395 0.52865 0.53466 Alpha virt. eigenvalues -- 0.53566 0.53748 0.54405 0.54698 0.56132 Alpha virt. eigenvalues -- 0.56448 0.57001 0.57297 0.57651 0.57939 Alpha virt. eigenvalues -- 0.58161 0.58561 0.59471 0.59857 0.60558 Alpha virt. eigenvalues -- 0.61077 0.61720 0.62134 0.62578 0.63728 Alpha virt. eigenvalues -- 0.64331 0.65333 0.66145 0.66377 0.67272 Alpha virt. eigenvalues -- 0.67728 0.68151 0.68478 0.69509 0.70778 Alpha virt. eigenvalues -- 0.71147 0.71535 0.72426 0.72785 0.73400 Alpha virt. eigenvalues -- 0.74110 0.75239 0.75421 0.76061 0.76328 Alpha virt. eigenvalues -- 0.77718 0.78218 0.78921 0.79537 0.81112 Alpha virt. eigenvalues -- 0.81352 0.82294 0.82718 0.82912 0.83533 Alpha virt. eigenvalues -- 0.84264 0.84812 0.85465 0.86182 0.87001 Alpha virt. eigenvalues -- 0.87480 0.87793 0.88508 0.89350 0.89925 Alpha virt. eigenvalues -- 0.90501 0.91059 0.92017 0.93339 0.94463 Alpha virt. eigenvalues -- 0.95217 0.96281 0.97828 0.98911 1.01107 Alpha virt. eigenvalues -- 1.02224 1.03352 1.03951 1.04812 1.05006 Alpha virt. eigenvalues -- 1.06459 1.06901 1.08452 1.08896 1.09677 Alpha virt. eigenvalues -- 1.09972 1.10717 1.11937 1.12136 1.13058 Alpha virt. eigenvalues -- 1.13523 1.14047 1.15341 1.16514 1.16870 Alpha virt. eigenvalues -- 1.17320 1.17763 1.18185 1.18254 1.18448 Alpha virt. eigenvalues -- 1.18794 1.19004 1.19764 1.20027 1.21046 Alpha virt. eigenvalues -- 1.21557 1.23885 1.25492 1.25633 1.26709 Alpha virt. eigenvalues -- 1.27810 1.27888 1.28601 1.29207 1.30725 Alpha virt. eigenvalues -- 1.32316 1.32621 1.33915 1.34887 1.35504 Alpha virt. eigenvalues -- 1.37922 1.38271 1.39876 1.41645 1.43391 Alpha virt. eigenvalues -- 1.43822 1.44898 1.45897 1.48240 1.50201 Alpha virt. eigenvalues -- 1.52338 1.55722 1.55969 1.57753 1.59078 Alpha virt. eigenvalues -- 1.62218 1.63954 1.65440 1.66401 1.66967 Alpha virt. eigenvalues -- 1.68153 1.69066 1.70032 1.71220 1.72286 Alpha virt. eigenvalues -- 1.76059 1.78126 1.79011 1.81198 1.81778 Alpha virt. eigenvalues -- 1.82947 1.83288 1.83366 1.84049 1.84632 Alpha virt. eigenvalues -- 1.85206 1.85588 1.86328 1.86565 1.87024 Alpha virt. eigenvalues -- 1.87647 1.87861 1.88288 1.88720 1.89617 Alpha virt. eigenvalues -- 1.89858 1.90218 1.90727 1.91655 1.91901 Alpha virt. eigenvalues -- 1.92745 1.93491 1.93946 1.94944 1.95533 Alpha virt. eigenvalues -- 1.96238 1.96700 1.96892 1.97770 1.98553 Alpha virt. eigenvalues -- 1.98791 1.99748 2.00023 2.01246 2.01876 Alpha virt. eigenvalues -- 2.02351 2.02614 2.03242 2.04410 2.05386 Alpha virt. eigenvalues -- 2.05747 2.06428 2.07212 2.07915 2.08552 Alpha virt. eigenvalues -- 2.08950 2.09651 2.10109 2.11823 2.12048 Alpha virt. eigenvalues -- 2.12442 2.12881 2.13450 2.13795 2.14301 Alpha virt. eigenvalues -- 2.14380 2.14785 2.14811 2.15085 2.15603 Alpha virt. eigenvalues -- 2.16641 2.16814 2.16975 2.17159 2.17304 Alpha virt. eigenvalues -- 2.17793 2.17898 2.18182 2.18694 2.18868 Alpha virt. eigenvalues -- 2.19909 2.20529 2.20693 2.21247 2.24970 Alpha virt. eigenvalues -- 2.25905 2.27279 2.29081 2.29374 2.30346 Alpha virt. eigenvalues -- 2.30832 2.31595 2.32186 2.32795 2.32935 Alpha virt. eigenvalues -- 2.33190 2.33847 2.34585 2.35913 2.36299 Alpha virt. eigenvalues -- 2.36581 2.36950 2.37240 2.37551 2.37757 Alpha virt. eigenvalues -- 2.38710 2.39460 2.39721 2.40209 2.40868 Alpha virt. eigenvalues -- 2.41336 2.42552 2.43438 2.44220 2.44801 Alpha virt. eigenvalues -- 2.45903 2.46034 2.46559 2.47325 2.47541 Alpha virt. eigenvalues -- 2.48605 2.50288 2.50540 2.51167 2.52128 Alpha virt. eigenvalues -- 2.52364 2.54009 2.57102 2.58731 2.59543 Alpha virt. eigenvalues -- 2.60113 2.60887 2.62097 2.62990 2.66897 Alpha virt. eigenvalues -- 2.67741 2.69442 2.70582 2.70971 2.71374 Alpha virt. eigenvalues -- 2.73667 2.73778 2.77870 2.78395 2.79110 Alpha virt. eigenvalues -- 2.82701 2.83161 2.83856 2.84845 2.85225 Alpha virt. eigenvalues -- 2.86146 2.88126 2.90015 2.90601 2.91145 Alpha virt. eigenvalues -- 2.91900 2.92106 2.94595 2.95917 2.97850 Alpha virt. eigenvalues -- 2.98094 3.00509 3.01092 3.01759 3.05655 Alpha virt. eigenvalues -- 3.06175 3.06637 3.08422 3.09944 3.10346 Alpha virt. eigenvalues -- 3.13451 3.13861 3.14386 3.14678 3.14804 Alpha virt. eigenvalues -- 3.15018 3.15570 3.16699 3.21297 3.21445 Alpha virt. eigenvalues -- 3.22746 3.23967 3.25179 3.26854 3.27807 Alpha virt. eigenvalues -- 3.29620 3.30991 3.31792 3.32022 3.34510 Alpha virt. eigenvalues -- 3.36102 3.38181 3.38782 3.39725 3.39886 Alpha virt. eigenvalues -- 3.40124 3.40676 3.41130 3.41966 3.44140 Alpha virt. eigenvalues -- 3.49423 3.49654 3.49849 3.50357 3.53636 Alpha virt. eigenvalues -- 3.59440 3.59564 3.63399 3.64044 3.65746 Alpha virt. eigenvalues -- 3.68192 3.69660 3.71218 3.71532 3.77098 Alpha virt. eigenvalues -- 3.77304 3.80727 3.84813 3.85109 3.85527 Alpha virt. eigenvalues -- 3.85942 3.86287 3.86453 3.86638 3.89286 Alpha virt. eigenvalues -- 3.90550 3.91462 3.92660 3.94368 3.96130 Alpha virt. eigenvalues -- 3.96657 3.97107 3.98722 3.99988 4.00755 Alpha virt. eigenvalues -- 4.03247 4.03274 4.03516 4.07363 4.07779 Alpha virt. eigenvalues -- 4.15511 4.18810 4.19324 4.23756 4.24333 Alpha virt. eigenvalues -- 4.25247 4.29779 4.32078 4.32443 4.33145 Alpha virt. eigenvalues -- 4.36066 4.36216 4.40367 4.40575 4.40803 Alpha virt. eigenvalues -- 4.41411 4.41547 4.52024 4.55433 4.55733 Alpha virt. eigenvalues -- 4.57483 4.57594 4.63811 4.67701 4.67947 Alpha virt. eigenvalues -- 4.69023 4.73957 4.74543 4.75379 4.76334 Alpha virt. eigenvalues -- 4.81248 4.84855 4.85380 4.85891 4.86600 Alpha virt. eigenvalues -- 4.86906 4.90965 4.96455 5.07776 5.08284 Alpha virt. eigenvalues -- 5.11355 5.12010 5.14813 5.22318 5.23014 Alpha virt. eigenvalues -- 5.30392 5.30946 5.31522 5.44686 5.45358 Alpha virt. eigenvalues -- 5.52890 5.53596 5.55468 5.63619 5.64080 Alpha virt. eigenvalues -- 5.66425 5.67365 5.68223 5.87357 5.87471 Alpha virt. eigenvalues -- 5.91951 5.95753 6.26442 6.26670 6.32089 Alpha virt. eigenvalues -- 6.89661 7.89054 7.98106 8.09136 8.11721 Alpha virt. eigenvalues -- 8.12518 8.12838 8.13921 8.14239 8.14670 Alpha virt. eigenvalues -- 8.15555 8.15955 8.16369 8.17522 8.18129 Alpha virt. eigenvalues -- 8.19032 8.19596 8.20272 8.21454 8.22054 Alpha virt. eigenvalues -- 8.23020 8.23500 8.24545 8.25123 8.25805 Alpha virt. eigenvalues -- 8.27092 8.27695 8.29368 8.29792 8.29946 Alpha virt. eigenvalues -- 8.30657 8.31637 8.33284 8.33565 8.35609 Alpha virt. eigenvalues -- 8.37622 8.43364 8.47611 9.25004 9.47973 Alpha virt. eigenvalues -- 9.49957 9.52764 9.54472 9.56154 10.80610 Alpha virt. eigenvalues -- 10.82089 10.83585 10.85459 10.86586 10.87493 Alpha virt. eigenvalues -- 10.88505 10.88926 10.89050 10.89351 10.91086 Alpha virt. eigenvalues -- 10.93135 10.95666 11.00319 11.13465 11.16749 Alpha virt. eigenvalues -- 11.22832 11.25586 11.26629 11.26892 11.45396 Alpha virt. eigenvalues -- 22.56393 22.70454 23.28415 23.28962 23.39148 Alpha virt. eigenvalues -- 23.39860 24.25749 24.96196 25.00511 25.02618 Alpha virt. eigenvalues -- 25.07565 25.26717 25.48311 26.64660 32.26018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972290 -0.000476 0.365171 0.033857 -0.000583 -0.000489 2 Cl -0.000476 16.835270 -0.015448 -0.000000 -0.000000 -0.000000 3 Cl 0.365171 -0.015448 16.602893 -0.000462 0.000091 0.000000 4 Cl 0.033857 -0.000000 -0.000462 16.528261 0.384131 -0.050226 5 C -0.000583 -0.000000 0.000091 0.384131 4.790580 0.856638 6 N -0.000489 -0.000000 0.000000 -0.050226 0.856638 6.261222 7 C 0.000085 0.000098 -0.000104 -0.000306 -0.002177 -0.000315 8 C -0.000311 -0.000002 0.000112 -0.000650 0.002838 -0.001576 9 C 0.000117 0.000001 -0.000746 -0.001434 0.001874 -0.001507 10 C 0.002642 -0.000194 -0.002358 -0.002008 -0.001129 -0.000357 11 C 0.000196 -0.008533 -0.001850 -0.000482 -0.000336 0.000050 12 C -0.000209 0.000893 0.001019 -0.003297 0.000311 0.000054 13 H 0.000005 -0.000001 -0.000000 -0.000030 -0.000048 -0.000006 14 H -0.000001 -0.000000 0.000001 -0.000142 0.000549 0.000654 15 H 0.000079 0.000000 0.000001 -0.000226 0.000612 0.000759 16 H 0.000156 -0.000016 -0.000033 -0.000054 -0.000108 -0.000007 17 H -0.000351 0.009288 -0.001473 -0.000071 -0.000007 0.000000 18 H -0.000003 0.000828 0.000026 -0.000205 0.000004 0.000001 19 Al 0.006329 0.465370 0.188769 -0.000648 0.000072 0.000000 20 Cl 0.011649 -0.015562 -0.016508 -0.000570 0.000320 -0.000007 21 Cl 0.002132 -0.015401 -0.014866 0.000002 0.000000 -0.000000 22 Cl 0.503610 -0.000001 -0.013065 -0.003865 0.002392 -0.000724 23 Cl 0.504947 -0.000008 -0.012908 -0.002648 0.000367 0.000012 7 8 9 10 11 12 1 Al 0.000085 -0.000311 0.000117 0.002642 0.000196 -0.000209 2 Cl 0.000098 -0.000002 0.000001 -0.000194 -0.008533 0.000893 3 Cl -0.000104 0.000112 -0.000746 -0.002358 -0.001850 0.001019 4 Cl -0.000306 -0.000650 -0.001434 -0.002008 -0.000482 -0.003297 5 C -0.002177 0.002838 0.001874 -0.001129 -0.000336 0.000311 6 N -0.000315 -0.001576 -0.001507 -0.000357 0.000050 0.000054 7 C 4.948468 0.433799 -0.042949 -0.036628 -0.034458 0.460379 8 C 0.433799 5.046351 0.411023 -0.022782 -0.052441 -0.027223 9 C -0.042949 0.411023 5.026405 0.413063 -0.026639 -0.031318 10 C -0.036628 -0.022782 0.413063 5.063510 0.407934 -0.029785 11 C -0.034458 -0.052441 -0.026639 0.407934 5.031841 0.445607 12 C 0.460379 -0.027223 -0.031318 -0.029785 0.445607 4.957356 13 H 0.446901 -0.040647 0.007970 -0.003072 0.009002 -0.040691 14 H -0.039734 0.452645 -0.045208 0.009084 -0.003333 0.008519 15 H 0.008551 -0.044012 0.454336 -0.043330 0.009370 -0.003280 16 H -0.001600 0.005590 -0.027705 0.437257 -0.037655 0.004992 17 H 0.003075 -0.000928 0.003328 -0.032740 0.420595 -0.025203 18 H -0.035127 0.007807 -0.002877 0.008623 -0.042453 0.443794 19 Al -0.000083 0.000014 -0.000093 -0.000207 0.001686 0.000807 20 Cl -0.000501 0.000015 0.000045 -0.000821 0.000526 0.000536 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000037 0.000002 22 Cl 0.000090 -0.000356 -0.000278 -0.002297 -0.000220 -0.000043 23 Cl 0.000001 0.000001 0.000002 -0.000032 -0.000006 0.000004 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000079 0.000156 -0.000351 -0.000003 2 Cl -0.000001 -0.000000 0.000000 -0.000016 0.009288 0.000828 3 Cl -0.000000 0.000001 0.000001 -0.000033 -0.001473 0.000026 4 Cl -0.000030 -0.000142 -0.000226 -0.000054 -0.000071 -0.000205 5 C -0.000048 0.000549 0.000612 -0.000108 -0.000007 0.000004 6 N -0.000006 0.000654 0.000759 -0.000007 0.000000 0.000001 7 C 0.446901 -0.039734 0.008551 -0.001600 0.003075 -0.035127 8 C -0.040647 0.452645 -0.044012 0.005590 -0.000928 0.007807 9 C 0.007970 -0.045208 0.454336 -0.027705 0.003328 -0.002877 10 C -0.003072 0.009084 -0.043330 0.437257 -0.032740 0.008623 11 C 0.009002 -0.003333 0.009370 -0.037655 0.420595 -0.042453 12 C -0.040691 0.008519 -0.003280 0.004992 -0.025203 0.443794 13 H 0.487978 -0.004467 -0.000102 0.000032 -0.000133 -0.004383 14 H -0.004467 0.483877 -0.004429 -0.000120 0.000040 -0.000113 15 H -0.000102 -0.004429 0.484115 -0.003733 -0.000140 0.000025 16 H 0.000032 -0.000120 -0.003733 0.476316 -0.002771 -0.000096 17 H -0.000133 0.000040 -0.000140 -0.002771 0.484289 -0.004316 18 H -0.004383 -0.000113 0.000025 -0.000096 -0.004316 0.489481 19 Al -0.000007 0.000001 -0.000003 -0.000008 0.001054 0.000336 20 Cl -0.000018 0.000000 0.000001 -0.000006 -0.001389 0.000800 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000004 -0.000000 22 Cl 0.000000 -0.000005 0.000758 0.001465 -0.000037 -0.000000 23 Cl 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 20 21 22 23 1 Al 0.006329 0.011649 0.002132 0.503610 0.504947 2 Cl 0.465370 -0.015562 -0.015401 -0.000001 -0.000008 3 Cl 0.188769 -0.016508 -0.014866 -0.013065 -0.012908 4 Cl -0.000648 -0.000570 0.000002 -0.003865 -0.002648 5 C 0.000072 0.000320 0.000000 0.002392 0.000367 6 N 0.000000 -0.000007 -0.000000 -0.000724 0.000012 7 C -0.000083 -0.000501 -0.000000 0.000090 0.000001 8 C 0.000014 0.000015 0.000000 -0.000356 0.000001 9 C -0.000093 0.000045 -0.000000 -0.000278 0.000002 10 C -0.000207 -0.000821 0.000009 -0.002297 -0.000032 11 C 0.001686 0.000526 -0.000037 -0.000220 -0.000006 12 C 0.000807 0.000536 0.000002 -0.000043 0.000004 13 H -0.000007 -0.000018 -0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000005 0.000000 15 H -0.000003 0.000001 -0.000000 0.000758 0.000000 16 H -0.000008 -0.000006 0.000001 0.001465 -0.000001 17 H 0.001054 -0.001389 0.000004 -0.000037 0.000001 18 H 0.000336 0.000800 -0.000000 -0.000000 0.000000 19 Al 10.899101 0.441042 0.470033 0.000057 0.003621 20 Cl 0.441042 16.872162 -0.015887 -0.000023 -0.004231 21 Cl 0.470033 -0.015887 16.834157 -0.000004 -0.001443 22 Cl 0.000057 -0.000023 -0.000004 16.663882 -0.011361 23 Cl 0.003621 -0.004231 -0.001443 -0.011361 16.659768 Mulliken charges: 1 1 Al 0.599156 2 Cl -0.256105 3 Cl -0.078262 4 Cl 0.121076 5 C -0.036392 6 N -0.064177 7 C -0.107463 8 C -0.169267 9 C -0.137407 10 C -0.164381 11 C -0.118362 12 C -0.163223 13 H 0.141716 14 H 0.142183 15 H 0.140649 16 H 0.148104 17 H 0.147885 18 H 0.137850 19 Al 0.522756 20 Cl -0.271573 21 Cl -0.258702 22 Cl -0.139974 23 Cl -0.136087 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.599156 2 Cl -0.256105 3 Cl -0.078262 4 Cl 0.121076 5 C -0.036392 6 N -0.064177 7 C 0.034253 8 C -0.027084 9 C 0.003242 10 C -0.016277 11 C 0.029523 12 C -0.025374 19 Al 0.522756 20 Cl -0.271573 21 Cl -0.258702 22 Cl -0.139974 23 Cl -0.136087 Electronic spatial extent (au): = 8378.0797 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6897 Y= -2.1807 Z= -2.1833 Tot= 3.1620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.6273 YY= -163.6692 ZZ= -153.5904 XY= -13.1591 XZ= -4.6638 YZ= 9.9705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.6650 YY= 5.2931 ZZ= 15.3719 XY= -13.1591 XZ= -4.6638 YZ= 9.9705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6708 YYY= -41.1707 ZZZ= -3.3712 XYY= 28.3148 XXY= 32.0453 XXZ= -8.3486 XZZ= 3.2772 YZZ= -15.1999 YYZ= 8.4610 XYZ= -10.3696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6756.8300 YYYY= -3648.0201 ZZZZ= -1438.8239 XXXY= -235.0407 XXXZ= 60.6261 YYYX= -31.8615 YYYZ= 108.5270 ZZZX= -31.0012 ZZZY= 21.9868 XXYY= -1778.3844 XXZZ= -1253.3969 YYZZ= -827.9970 XXYZ= 119.2380 YYXZ= -39.2432 ZZXY= -3.4114 N-N= 2.477560134925D+03 E-N=-1.452793223326D+04 KE= 4.024837482673D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26215 LenP2D= 57675. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000081814 0.000302521 0.000503019 2 17 0.000045387 0.000175212 0.000101437 3 17 -0.000363064 -0.000259820 -0.000359722 4 17 -0.000359797 0.000216722 0.000391638 5 6 -0.004055630 -0.002114884 0.001123028 6 7 0.004440180 0.002057791 -0.001197571 7 6 0.000268392 0.000121559 0.000018259 8 6 -0.000151131 -0.000104425 -0.000001411 9 6 0.000229403 -0.000053688 0.000075990 10 6 -0.000333986 -0.000137216 -0.000066420 11 6 0.000073767 0.000224583 -0.000049678 12 6 -0.000065546 -0.000004880 -0.000045945 13 1 0.000024276 0.000098745 -0.000055288 14 1 0.000025345 0.000040141 0.000046385 15 1 -0.000135556 -0.000102793 0.000071678 16 1 0.000007320 -0.000159939 0.000058480 17 1 -0.000032687 -0.000006494 -0.000087416 18 1 0.000122610 0.000138733 -0.000094671 19 13 -0.000247672 0.000000361 0.000422530 20 17 -0.000353613 -0.000022026 -0.000446258 21 17 0.000498491 -0.000312105 -0.000060564 22 17 0.000192678 0.000032330 -0.000055044 23 17 0.000089019 -0.000130429 -0.000292453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440180 RMS 0.000852951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 21 23 22 24 DE= -2.92D-05 DEPred=-1.65D-04 R= 1.77D-01 Trust test= 1.77D-01 RLast= 3.51D-01 DXMaxT set to 4.06D-01 ITU= 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 ITU= 0 -1 1 0 Eigenvalues --- -0.00020 0.00029 0.00041 0.00061 0.00070 Eigenvalues --- 0.00131 0.00138 0.00218 0.00233 0.00266 Eigenvalues --- 0.00483 0.00705 0.00808 0.01539 0.01585 Eigenvalues --- 0.01596 0.02372 0.02764 0.03250 0.03379 Eigenvalues --- 0.04587 0.05352 0.06473 0.06777 0.06779 Eigenvalues --- 0.06894 0.07046 0.07079 0.07105 0.07620 Eigenvalues --- 0.09516 0.09520 0.09538 0.10481 0.12688 Eigenvalues --- 0.12750 0.16263 0.18242 0.20388 0.23031 Eigenvalues --- 0.26787 0.29747 0.29762 0.30978 0.33722 Eigenvalues --- 0.42415 0.43244 0.43542 0.58730 0.58970 Eigenvalues --- 0.64399 0.66100 0.67266 0.67320 0.76283 Eigenvalues --- 0.99244 1.07742 1.21594 1.21671 1.46730 Eigenvalues --- 1.57563 1.57608 2.90137 RFO step: Lambda=-4.42181636D-04 EMin=-2.01849748D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.406) exceeded in Quadratic search. -- Step size scaled by 0.401 B after Tr= 0.004623 -0.013983 0.003185 Rot= 0.999999 0.001009 -0.000406 -0.000553 Ang= 0.14 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.47782 0.00008 0.00000 -0.02517 -0.02784 -2.50566 Y1 5.46075 0.00030 0.00000 -0.03446 -0.05444 5.40631 Z1 -1.55175 0.00050 0.00000 -0.04307 -0.04879 -1.60054 X2 -7.76991 0.00005 0.00000 -0.00216 0.00500 -7.76491 Y2 -3.16597 0.00018 0.00000 -0.03062 -0.05566 -3.22164 Z2 -1.23274 0.00010 0.00000 0.00042 0.01638 -1.21636 X3 -4.46057 -0.00036 0.00000 -0.07731 -0.07750 -4.53807 Y3 2.18192 -0.00026 0.00000 0.00550 -0.01947 2.16245 Z3 -2.90362 -0.00036 0.00000 -0.05078 -0.04831 -2.95193 X4 1.13977 -0.00036 0.00000 0.09030 0.09469 1.23446 Y4 2.62838 0.00022 0.00000 0.02607 0.02018 2.64856 Z4 3.18626 0.00039 0.00000 0.15349 0.15031 3.33657 X5 3.93772 -0.00406 0.00000 0.09647 0.09915 4.03687 Y5 3.75942 -0.00211 0.00000 -0.01302 -0.01706 3.74236 Z5 2.63012 0.00112 0.00000 0.08894 0.08127 2.71140 X6 5.92169 0.00444 0.00000 0.09761 0.09907 6.02076 Y6 4.55088 0.00206 0.00000 -0.01869 -0.02142 4.52946 Z6 2.26113 -0.00120 0.00000 0.02646 0.01560 2.27673 X7 3.22441 0.00027 0.00000 -0.04679 -0.03635 3.18806 Y7 -3.96587 0.00012 0.00000 0.03611 0.02932 -3.93656 Z7 1.83244 0.00002 0.00000 -0.01508 -0.00655 1.82589 X8 4.92292 -0.00015 0.00000 -0.02369 -0.01595 4.90697 Y8 -2.48835 -0.00010 0.00000 0.01757 0.00997 -2.47838 Z8 0.48368 -0.00000 0.00000 -0.00646 -0.00228 0.48140 X9 4.15503 0.00023 0.00000 -0.00178 0.00282 4.15786 Y9 -1.28132 -0.00005 0.00000 0.03074 0.01787 -1.26344 Z9 -1.71656 0.00008 0.00000 -0.00688 -0.00455 -1.72111 X10 1.69103 -0.00033 0.00000 -0.00329 0.00088 1.69192 Y10 -1.56028 -0.00014 0.00000 0.06161 0.04426 -1.51601 Z10 -2.57189 -0.00007 0.00000 -0.01705 -0.01221 -2.58409 X11 -0.00489 0.00007 0.00000 -0.02631 -0.01943 -0.02432 Y11 -3.04362 0.00022 0.00000 0.08036 0.06382 -2.97980 Z11 -1.22590 -0.00005 0.00000 -0.02566 -0.01647 -1.24237 X12 0.75926 -0.00007 0.00000 -0.04829 -0.03827 0.72099 Y12 -4.24232 -0.00000 0.00000 0.06792 0.05666 -4.18566 Z12 0.97841 -0.00005 0.00000 -0.02466 -0.01363 0.96478 X13 3.82202 0.00002 0.00000 -0.06432 -0.05144 3.77058 Y13 -4.90098 0.00010 0.00000 0.02697 0.02429 -4.87669 Z13 3.55022 -0.00006 0.00000 -0.01405 -0.00409 3.54612 X14 6.84354 0.00003 0.00000 -0.02282 -0.01475 6.82878 Y14 -2.27089 0.00004 0.00000 -0.00584 -0.00996 -2.28085 Z14 1.15072 0.00005 0.00000 0.00161 0.00384 1.15456 X15 5.47623 -0.00014 0.00000 0.01592 0.01841 5.49464 Y15 -0.12145 -0.00010 0.00000 0.01703 0.00354 -0.11791 Z15 -2.76177 0.00007 0.00000 0.00009 -0.00097 -2.76274 X16 1.09543 0.00001 0.00000 0.01487 0.01661 1.11204 Y16 -0.62418 -0.00016 0.00000 0.06918 0.04772 -0.57645 Z16 -4.29049 0.00006 0.00000 -0.01911 -0.01569 -4.30619 X17 -1.92285 -0.00003 0.00000 -0.02672 -0.02015 -1.94300 Y17 -3.27639 -0.00001 0.00000 0.10238 0.08235 -3.19403 Z17 -1.89681 -0.00009 0.00000 -0.03450 -0.02332 -1.92013 X18 -0.56719 0.00012 0.00000 -0.06699 -0.05488 -0.62207 Y18 -5.39168 0.00014 0.00000 0.08358 0.07294 -5.31873 Z18 2.02880 -0.00009 0.00000 -0.03111 -0.01671 2.01209 X19 -7.22689 -0.00025 0.00000 -0.01800 -0.01358 -7.24047 Y19 0.45210 0.00000 0.00000 -0.02747 -0.04881 0.40328 Z19 0.32259 0.00042 0.00000 -0.00372 0.00450 0.32709 X20 -4.94350 -0.00035 0.00000 0.03827 0.04508 -4.89842 Y20 0.62824 -0.00002 0.00000 -0.00059 -0.01282 0.61542 Z20 3.59484 -0.00045 0.00000 -0.04343 -0.03753 3.55731 X21 -10.33874 0.00050 0.00000 -0.04279 -0.04109 -10.37983 Y21 2.92451 -0.00031 0.00000 -0.05593 -0.08078 2.84374 Z21 0.25984 -0.00006 0.00000 0.04202 0.04785 0.30770 X22 0.91769 0.00019 0.00000 0.01841 0.01371 0.93140 Y22 6.13034 0.00003 0.00000 -0.12298 -0.14262 5.98772 Z22 -3.31040 -0.00006 0.00000 0.00569 -0.00400 -3.31441 X23 -4.19438 0.00009 0.00000 0.01869 0.01580 -4.17858 Y23 7.61675 -0.00013 0.00000 0.00645 -0.00989 7.60686 Z23 1.18289 -0.00029 0.00000 -0.05586 -0.06466 1.11822 Item Value Threshold Converged? Maximum Force 0.004440 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.150313 0.001800 NO RMS Displacement 0.047688 0.001200 NO Predicted change in Energy=-1.779846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.325938 2.860897 -0.846971 2 17 0 -4.109013 -1.704817 -0.643667 3 17 0 -2.401443 1.144321 -1.562092 4 17 0 0.653248 1.401557 1.765639 5 6 0 2.136219 1.980371 1.434809 6 7 0 3.186050 2.396887 1.204796 7 6 0 1.687050 -2.083135 0.966217 8 6 0 2.596658 -1.311502 0.254747 9 6 0 2.200243 -0.668586 -0.910773 10 6 0 0.895325 -0.802239 -1.367443 11 6 0 -0.012870 -1.576843 -0.657433 12 6 0 0.381531 -2.214953 0.510538 13 1 0 1.995303 -2.580636 1.876527 14 1 0 3.613636 -1.206973 0.610968 15 1 0 2.907638 -0.062393 -1.461981 16 1 0 0.588465 -0.305046 -2.278736 17 1 0 -1.028189 -1.690209 -1.016090 18 1 0 -0.329185 -2.814552 1.064754 19 13 0 -3.831489 0.213409 0.173088 20 17 0 -2.592131 0.325664 1.882447 21 17 0 -5.492771 1.504840 0.162826 22 17 0 0.492873 3.168565 -1.753908 23 17 0 -2.211209 4.025375 0.591738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.350942 0.000000 3 Cl 2.148195 3.446286 0.000000 4 Cl 3.587838 6.175229 4.524500 0.000000 5 C 4.238912 7.543447 5.501888 1.625938 0.000000 6 N 4.978261 8.570807 6.359612 2.778545 1.152622 7 C 6.067059 6.027371 5.790043 3.721680 4.115023 8 C 5.831762 6.777010 5.857728 3.663376 3.527178 9 C 4.989516 6.399361 4.988623 3.720465 3.538761 10 C 4.315491 5.136331 3.833492 3.838166 4.139488 11 C 4.631803 4.098165 3.732080 3.896903 4.652938 12 C 5.524720 4.664484 4.829644 3.837741 4.640469 13 H 6.932413 6.661914 6.710497 4.203720 4.584513 14 H 6.562967 7.839723 6.814099 4.111154 3.608413 15 H 5.181411 7.252626 5.445412 4.200351 3.627584 16 H 3.967126 5.167118 3.399087 4.390178 4.626996 17 H 4.563970 3.103286 3.196640 4.486008 5.430796 18 H 6.071156 4.293869 5.183363 4.385429 5.404299 19 Al 3.785169 2.103260 2.433615 4.905180 6.350404 20 Cl 3.934510 3.578413 3.545619 3.421063 5.029485 21 Cl 4.496786 3.587076 3.558318 6.352419 7.748906 22 Cl 2.055546 6.794104 3.537149 3.941479 3.778930 23 Cl 2.051730 6.161411 3.602172 4.058027 4.877801 6 7 8 9 10 6 N 0.000000 7 C 4.730171 0.000000 8 C 3.873258 1.388882 0.000000 9 C 3.852865 2.405703 1.388856 0.000000 10 C 4.700877 2.777318 2.405282 1.388964 0.000000 11 C 5.430609 2.404641 2.777069 2.405614 1.388864 12 C 5.442095 1.389028 2.405918 2.778325 2.405527 13 H 5.161864 1.082215 2.145343 3.386292 3.859532 14 H 3.677400 2.146065 1.082619 2.145515 3.386316 15 H 3.638306 3.386647 2.145725 1.082455 2.146092 16 H 5.116921 3.859820 3.385901 2.145066 1.082505 17 H 6.276663 3.384739 3.859788 3.387857 2.147521 18 H 6.287733 2.147064 3.387599 3.860814 3.385914 19 Al 7.421446 6.029714 6.607049 6.191483 5.074204 20 Cl 6.175480 4.995316 5.679194 5.635375 4.898602 21 Cl 8.786546 8.066525 8.566159 8.065907 6.962191 22 Cl 4.074631 6.033697 5.341499 4.283657 4.009814 23 Cl 5.670822 7.256070 7.191064 6.614508 6.065872 11 12 13 14 15 11 C 0.000000 12 C 1.388126 0.000000 13 H 3.385455 2.145672 0.000000 14 H 3.859688 3.387125 2.471354 0.000000 15 H 3.386771 3.860772 4.280133 2.470954 0.000000 16 H 2.146554 3.386830 4.942034 4.279663 2.470735 17 H 1.082756 2.143190 4.278036 4.942406 4.282445 18 H 2.144273 1.082493 2.473244 4.282064 4.943257 19 Al 4.298444 4.874460 6.682806 7.592043 6.940126 20 Cl 4.089390 4.144821 5.430576 6.517452 6.448507 21 Cl 6.340261 6.961694 8.700524 9.512171 8.698453 22 Cl 4.896624 5.841437 6.963524 5.871723 4.044181 23 Cl 6.146378 6.758002 7.936296 7.829857 6.865144 16 17 18 19 20 16 H 0.000000 17 H 2.475181 0.000000 18 H 4.280026 2.466306 0.000000 19 Al 5.080968 3.591156 4.714844 0.000000 20 Cl 5.275361 3.861499 3.956072 2.114360 0.000000 21 Cl 6.798408 5.615218 6.792145 2.104223 3.572291 22 Cl 3.514336 5.144482 6.664708 5.580894 5.551794 23 Cl 5.901724 6.054135 7.109878 4.163131 3.936863 21 22 23 21 Cl 0.000000 22 Cl 6.501522 0.000000 23 Cl 4.160013 3.680794 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.251576 -2.008380 -0.790477 2 17 0 2.790172 2.699722 -0.642527 3 17 0 1.277464 -0.268975 -1.523119 4 17 0 -1.934503 -0.548305 1.651207 5 6 0 -3.367137 -1.216068 1.269991 6 7 0 -4.381224 -1.695368 1.004591 7 6 0 -3.095381 2.842798 0.649368 8 6 0 -3.926250 1.996815 -0.073794 9 6 0 -3.436643 1.328376 -1.188423 10 6 0 -2.117374 1.510682 -1.582776 11 6 0 -1.287983 2.359497 -0.861272 12 6 0 -1.775474 3.023344 0.256114 13 1 0 -3.476193 3.360312 1.520201 14 1 0 -4.954412 1.854382 0.233875 15 1 0 -4.082614 0.664461 -1.748464 16 1 0 -1.737914 0.993363 -2.454675 17 1 0 -0.261783 2.510562 -1.171841 18 1 0 -1.126025 3.680974 0.819613 19 13 0 2.564689 0.804533 0.241282 20 17 0 1.242680 0.697949 1.887931 21 17 0 4.286071 -0.398545 0.372434 22 17 0 -1.498594 -2.446409 -1.775517 23 17 0 1.115153 -3.065973 0.740970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2534693 0.1656441 0.1298987 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2473.6037691578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2473.5823229176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26210 LenP2D= 57684. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.49D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 -0.003011 0.003636 0.007107 Ang= -0.98 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21354672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2666 1372. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1259 223. Error on total polarization charges = 0.01926 SCF Done: E(RwB97XD) = -4031.88266190 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78516-101.75295-101.71460-101.71390-101.68969 Alpha occ. eigenvalues -- -101.68570-101.68440 -56.28761 -56.25122 -14.46712 Alpha occ. eigenvalues -- -10.39496 -10.29245 -10.29202 -10.29201 -10.29154 Alpha occ. eigenvalues -- -10.29134 -10.29106 -9.66872 -9.64059 -9.60177 Alpha occ. eigenvalues -- -9.60103 -9.57715 -9.57320 -9.57186 -7.41634 Alpha occ. eigenvalues -- -7.40616 -7.40576 -7.38329 -7.38081 -7.37921 Alpha occ. eigenvalues -- -7.34498 -7.34423 -7.34118 -7.34073 -7.34050 Alpha occ. eigenvalues -- -7.33995 -7.32002 -7.31674 -7.31630 -7.31612 Alpha occ. eigenvalues -- -7.31480 -7.31264 -7.31243 -7.31128 -7.31108 Alpha occ. eigenvalues -- -4.35564 -4.31826 -2.89814 -2.89383 -2.89240 Alpha occ. eigenvalues -- -2.85976 -2.85656 -2.85637 -1.07121 -1.01156 Alpha occ. eigenvalues -- -0.98547 -0.96436 -0.94660 -0.93766 -0.92568 Alpha occ. eigenvalues -- -0.91127 -0.90851 -0.85173 -0.85151 -0.70176 Alpha occ. eigenvalues -- -0.70150 -0.67072 -0.62109 -0.58949 -0.55606 Alpha occ. eigenvalues -- -0.55149 -0.54018 -0.53852 -0.53670 -0.51622 Alpha occ. eigenvalues -- -0.51353 -0.51105 -0.50795 -0.49552 -0.49340 Alpha occ. eigenvalues -- -0.48378 -0.47165 -0.46809 -0.46508 -0.45219 Alpha occ. eigenvalues -- -0.45139 -0.44264 -0.43528 -0.43117 -0.42860 Alpha occ. eigenvalues -- -0.42779 -0.42528 -0.42425 -0.42290 -0.42179 Alpha occ. eigenvalues -- -0.41436 -0.41164 -0.40102 -0.33886 -0.33850 Alpha virt. eigenvalues -- 0.00266 0.01220 0.04665 0.04896 0.05661 Alpha virt. eigenvalues -- 0.06606 0.07503 0.07685 0.08725 0.10136 Alpha virt. eigenvalues -- 0.10606 0.12137 0.12482 0.14123 0.14890 Alpha virt. eigenvalues -- 0.15330 0.15647 0.17211 0.17290 0.17872 Alpha virt. eigenvalues -- 0.18732 0.19086 0.19325 0.20033 0.20444 Alpha virt. eigenvalues -- 0.21096 0.21746 0.22598 0.22703 0.23772 Alpha virt. eigenvalues -- 0.24043 0.24731 0.26021 0.26110 0.26907 Alpha virt. eigenvalues -- 0.27719 0.27958 0.28628 0.28860 0.29413 Alpha virt. eigenvalues -- 0.29612 0.30109 0.30291 0.30695 0.30841 Alpha virt. eigenvalues -- 0.31320 0.31691 0.32398 0.33426 0.33802 Alpha virt. eigenvalues -- 0.34178 0.34744 0.34841 0.36406 0.37966 Alpha virt. eigenvalues -- 0.38677 0.39001 0.39557 0.39720 0.40352 Alpha virt. eigenvalues -- 0.40598 0.40958 0.41504 0.41823 0.42164 Alpha virt. eigenvalues -- 0.42371 0.42730 0.42933 0.43631 0.44473 Alpha virt. eigenvalues -- 0.44907 0.45590 0.46104 0.46669 0.46823 Alpha virt. eigenvalues -- 0.48296 0.48372 0.48677 0.49202 0.49446 Alpha virt. eigenvalues -- 0.49896 0.50106 0.50837 0.51118 0.51325 Alpha virt. eigenvalues -- 0.51886 0.52240 0.52427 0.52761 0.53557 Alpha virt. eigenvalues -- 0.53655 0.53690 0.54458 0.54821 0.56105 Alpha virt. eigenvalues -- 0.56478 0.56959 0.57228 0.57569 0.57953 Alpha virt. eigenvalues -- 0.58208 0.58579 0.59663 0.59918 0.60656 Alpha virt. eigenvalues -- 0.61127 0.61657 0.62075 0.62534 0.63635 Alpha virt. eigenvalues -- 0.64234 0.64989 0.66063 0.66395 0.67346 Alpha virt. eigenvalues -- 0.67651 0.67821 0.68447 0.69478 0.70601 Alpha virt. eigenvalues -- 0.71014 0.71461 0.72343 0.72686 0.73456 Alpha virt. eigenvalues -- 0.73997 0.75100 0.75414 0.76003 0.76296 Alpha virt. eigenvalues -- 0.77523 0.78167 0.78743 0.79536 0.81251 Alpha virt. eigenvalues -- 0.81292 0.82102 0.82642 0.83054 0.83427 Alpha virt. eigenvalues -- 0.84098 0.84794 0.85449 0.86146 0.87145 Alpha virt. eigenvalues -- 0.87358 0.87800 0.88685 0.89163 0.90090 Alpha virt. eigenvalues -- 0.90571 0.91038 0.92245 0.93401 0.94390 Alpha virt. eigenvalues -- 0.95200 0.96425 0.97795 0.98814 1.00955 Alpha virt. eigenvalues -- 1.02173 1.03391 1.03952 1.04446 1.04839 Alpha virt. eigenvalues -- 1.06398 1.06702 1.08476 1.08763 1.09776 Alpha virt. eigenvalues -- 1.09936 1.10682 1.12033 1.12153 1.13028 Alpha virt. eigenvalues -- 1.13440 1.13948 1.15302 1.16399 1.17018 Alpha virt. eigenvalues -- 1.17055 1.17689 1.18132 1.18175 1.18334 Alpha virt. eigenvalues -- 1.18756 1.19129 1.19748 1.19988 1.21056 Alpha virt. eigenvalues -- 1.21555 1.23790 1.25431 1.25670 1.26764 Alpha virt. eigenvalues -- 1.27719 1.27859 1.28598 1.29347 1.30779 Alpha virt. eigenvalues -- 1.32346 1.32674 1.34036 1.34952 1.35477 Alpha virt. eigenvalues -- 1.37921 1.38292 1.39889 1.41675 1.43377 Alpha virt. eigenvalues -- 1.43796 1.44916 1.45994 1.48271 1.49663 Alpha virt. eigenvalues -- 1.52278 1.55667 1.55925 1.57768 1.59100 Alpha virt. eigenvalues -- 1.62227 1.64095 1.65457 1.66408 1.66955 Alpha virt. eigenvalues -- 1.68362 1.69001 1.69812 1.71146 1.72119 Alpha virt. eigenvalues -- 1.76041 1.78119 1.79236 1.81277 1.81778 Alpha virt. eigenvalues -- 1.82893 1.83253 1.83466 1.84016 1.84242 Alpha virt. eigenvalues -- 1.85080 1.85411 1.86338 1.86769 1.87045 Alpha virt. eigenvalues -- 1.87524 1.87717 1.88165 1.88545 1.89460 Alpha virt. eigenvalues -- 1.89934 1.90076 1.90939 1.91638 1.91992 Alpha virt. eigenvalues -- 1.92639 1.92969 1.93995 1.94952 1.95498 Alpha virt. eigenvalues -- 1.96149 1.96683 1.96777 1.97762 1.98163 Alpha virt. eigenvalues -- 1.98753 1.99544 2.00150 2.01157 2.01858 Alpha virt. eigenvalues -- 2.02355 2.02583 2.03159 2.04441 2.05193 Alpha virt. eigenvalues -- 2.05601 2.06371 2.07152 2.08015 2.08478 Alpha virt. eigenvalues -- 2.08967 2.09666 2.10048 2.11803 2.12004 Alpha virt. eigenvalues -- 2.12535 2.12792 2.13492 2.13741 2.14076 Alpha virt. eigenvalues -- 2.14316 2.14775 2.14813 2.15127 2.15540 Alpha virt. eigenvalues -- 2.16689 2.16801 2.16995 2.17142 2.17300 Alpha virt. eigenvalues -- 2.17672 2.17838 2.18207 2.18582 2.18797 Alpha virt. eigenvalues -- 2.19775 2.20417 2.20696 2.21136 2.24946 Alpha virt. eigenvalues -- 2.25857 2.27273 2.29049 2.29211 2.30346 Alpha virt. eigenvalues -- 2.30711 2.31558 2.32057 2.32692 2.32886 Alpha virt. eigenvalues -- 2.33124 2.33782 2.34557 2.36028 2.36241 Alpha virt. eigenvalues -- 2.36512 2.36957 2.37262 2.37516 2.37707 Alpha virt. eigenvalues -- 2.38627 2.39260 2.39637 2.40268 2.40711 Alpha virt. eigenvalues -- 2.41476 2.42473 2.43390 2.44055 2.44673 Alpha virt. eigenvalues -- 2.45924 2.45980 2.46523 2.47302 2.47714 Alpha virt. eigenvalues -- 2.48465 2.50117 2.50400 2.51331 2.52067 Alpha virt. eigenvalues -- 2.52316 2.53933 2.57193 2.58685 2.59440 Alpha virt. eigenvalues -- 2.60105 2.60744 2.61976 2.62385 2.66861 Alpha virt. eigenvalues -- 2.67947 2.69472 2.70462 2.71052 2.71375 Alpha virt. eigenvalues -- 2.73718 2.73806 2.77850 2.78394 2.79154 Alpha virt. eigenvalues -- 2.82821 2.83167 2.83750 2.84895 2.85266 Alpha virt. eigenvalues -- 2.86143 2.88311 2.90105 2.90597 2.91180 Alpha virt. eigenvalues -- 2.91859 2.92058 2.94510 2.96111 2.97745 Alpha virt. eigenvalues -- 2.97811 3.00498 3.00999 3.01547 3.05596 Alpha virt. eigenvalues -- 3.05729 3.06182 3.08434 3.09864 3.10374 Alpha virt. eigenvalues -- 3.13430 3.13822 3.14400 3.14678 3.14783 Alpha virt. eigenvalues -- 3.15078 3.15513 3.16719 3.21366 3.21496 Alpha virt. eigenvalues -- 3.22770 3.24016 3.24880 3.26896 3.27783 Alpha virt. eigenvalues -- 3.29790 3.30969 3.31803 3.32078 3.34714 Alpha virt. eigenvalues -- 3.35962 3.38050 3.38705 3.39739 3.39883 Alpha virt. eigenvalues -- 3.40100 3.40466 3.41113 3.41996 3.44118 Alpha virt. eigenvalues -- 3.49445 3.49648 3.49841 3.50366 3.53626 Alpha virt. eigenvalues -- 3.59428 3.59570 3.63377 3.64062 3.65802 Alpha virt. eigenvalues -- 3.68158 3.69692 3.70865 3.71194 3.76892 Alpha virt. eigenvalues -- 3.77075 3.80549 3.84780 3.85062 3.85514 Alpha virt. eigenvalues -- 3.85914 3.86295 3.86442 3.86549 3.89227 Alpha virt. eigenvalues -- 3.90275 3.91488 3.92568 3.94063 3.96080 Alpha virt. eigenvalues -- 3.96572 3.97052 3.98607 3.99841 4.00709 Alpha virt. eigenvalues -- 4.03165 4.03188 4.03625 4.07297 4.07723 Alpha virt. eigenvalues -- 4.15543 4.18798 4.19381 4.23692 4.24342 Alpha virt. eigenvalues -- 4.25309 4.29835 4.32102 4.32443 4.33118 Alpha virt. eigenvalues -- 4.35968 4.36217 4.40385 4.40564 4.40770 Alpha virt. eigenvalues -- 4.41342 4.41534 4.50449 4.54910 4.55191 Alpha virt. eigenvalues -- 4.57426 4.57508 4.63744 4.67302 4.67578 Alpha virt. eigenvalues -- 4.68945 4.73973 4.74513 4.75414 4.76288 Alpha virt. eigenvalues -- 4.81179 4.84842 4.85251 4.85820 4.86590 Alpha virt. eigenvalues -- 4.86824 4.90870 4.96364 5.07722 5.08202 Alpha virt. eigenvalues -- 5.10935 5.11651 5.14742 5.22224 5.22921 Alpha virt. eigenvalues -- 5.30310 5.30848 5.31520 5.44633 5.45197 Alpha virt. eigenvalues -- 5.51961 5.53474 5.55389 5.63464 5.64019 Alpha virt. eigenvalues -- 5.65329 5.66363 5.68179 5.87230 5.87338 Alpha virt. eigenvalues -- 5.91876 5.93469 6.26237 6.26539 6.32013 Alpha virt. eigenvalues -- 6.89550 7.89034 7.98204 8.08964 8.11778 Alpha virt. eigenvalues -- 8.12304 8.12629 8.13922 8.14370 8.14646 Alpha virt. eigenvalues -- 8.15611 8.15907 8.16249 8.17531 8.18101 Alpha virt. eigenvalues -- 8.18947 8.19587 8.20265 8.21326 8.21983 Alpha virt. eigenvalues -- 8.23023 8.23494 8.24499 8.25024 8.25801 Alpha virt. eigenvalues -- 8.27097 8.27734 8.29347 8.29714 8.29968 Alpha virt. eigenvalues -- 8.30580 8.31639 8.33257 8.33571 8.35558 Alpha virt. eigenvalues -- 8.37463 8.43127 8.46967 9.24936 9.47780 Alpha virt. eigenvalues -- 9.50063 9.52775 9.54382 9.56104 10.80484 Alpha virt. eigenvalues -- 10.82114 10.83514 10.85460 10.86563 10.87673 Alpha virt. eigenvalues -- 10.88535 10.88665 10.88953 10.89359 10.91257 Alpha virt. eigenvalues -- 10.93196 10.95892 11.00203 11.13433 11.16730 Alpha virt. eigenvalues -- 11.22931 11.25548 11.26582 11.26929 11.45244 Alpha virt. eigenvalues -- 22.54988 22.70013 23.28328 23.28680 23.38964 Alpha virt. eigenvalues -- 23.39662 24.25452 24.96203 25.00284 25.02595 Alpha virt. eigenvalues -- 25.07462 25.26711 25.47680 26.61779 32.25087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972596 -0.000484 0.366215 0.027777 -0.000528 -0.000424 2 Cl -0.000484 16.834067 -0.015364 0.000000 -0.000000 -0.000000 3 Cl 0.366215 -0.015364 16.604450 -0.000258 0.000066 0.000000 4 Cl 0.027777 0.000000 -0.000258 16.528702 0.387375 -0.050271 5 C -0.000528 -0.000000 0.000066 0.387375 4.784115 0.852722 6 N -0.000424 -0.000000 0.000000 -0.050271 0.852722 6.277984 7 C 0.000052 0.000096 -0.000128 -0.000207 -0.002132 -0.000316 8 C -0.000360 -0.000001 0.000123 -0.001153 0.002971 -0.001601 9 C 0.000047 -0.000000 -0.000816 -0.001183 0.002014 -0.001528 10 C 0.003267 -0.000180 -0.002014 -0.001442 -0.001336 -0.000386 11 C 0.000428 -0.008659 -0.002216 -0.000137 -0.000279 0.000054 12 C -0.000201 0.000821 0.001211 -0.003419 0.000264 0.000054 13 H 0.000005 -0.000001 -0.000000 0.000007 -0.000049 -0.000006 14 H -0.000001 -0.000000 0.000001 -0.000158 0.000576 0.000685 15 H 0.000083 0.000000 0.000000 -0.000206 0.000574 0.000798 16 H 0.000131 -0.000018 0.000040 -0.000043 -0.000110 -0.000008 17 H -0.000430 0.009294 -0.001738 -0.000062 -0.000006 -0.000000 18 H -0.000004 0.000957 0.000034 -0.000204 0.000003 0.000001 19 Al 0.006376 0.465554 0.186979 -0.000614 0.000058 0.000001 20 Cl 0.012754 -0.015510 -0.016544 -0.000703 0.000283 -0.000005 21 Cl 0.002028 -0.015402 -0.014661 0.000001 0.000000 -0.000000 22 Cl 0.502802 -0.000002 -0.013144 -0.003387 0.002166 -0.000639 23 Cl 0.506178 -0.000008 -0.012821 -0.002159 0.000304 0.000011 7 8 9 10 11 12 1 Al 0.000052 -0.000360 0.000047 0.003267 0.000428 -0.000201 2 Cl 0.000096 -0.000001 -0.000000 -0.000180 -0.008659 0.000821 3 Cl -0.000128 0.000123 -0.000816 -0.002014 -0.002216 0.001211 4 Cl -0.000207 -0.001153 -0.001183 -0.001442 -0.000137 -0.003419 5 C -0.002132 0.002971 0.002014 -0.001336 -0.000279 0.000264 6 N -0.000316 -0.001601 -0.001528 -0.000386 0.000054 0.000054 7 C 4.951969 0.432207 -0.041963 -0.038421 -0.032274 0.458030 8 C 0.432207 5.048254 0.410673 -0.020493 -0.054157 -0.026302 9 C -0.041963 0.410673 5.022124 0.412944 -0.024921 -0.032280 10 C -0.038421 -0.020493 0.412944 5.063454 0.408836 -0.028236 11 C -0.032274 -0.054157 -0.024921 0.408836 5.029507 0.443525 12 C 0.458030 -0.026302 -0.032280 -0.028236 0.443525 4.961450 13 H 0.447612 -0.041072 0.008127 -0.003160 0.009169 -0.041256 14 H -0.040075 0.453038 -0.045811 0.009253 -0.003409 0.008644 15 H 0.008512 -0.043807 0.453767 -0.043372 0.009402 -0.003244 16 H -0.001527 0.005426 -0.027450 0.435607 -0.036497 0.004843 17 H 0.002895 -0.000853 0.003206 -0.031725 0.419339 -0.025288 18 H -0.035228 0.007914 -0.002940 0.008850 -0.043488 0.444325 19 Al -0.000114 0.000025 -0.000102 -0.000167 0.001727 0.000808 20 Cl -0.000611 0.000032 0.000029 -0.000761 0.000430 0.000354 21 Cl -0.000001 0.000000 -0.000000 0.000009 -0.000034 0.000001 22 Cl 0.000120 -0.000510 -0.000331 -0.002769 -0.000152 -0.000080 23 Cl 0.000001 0.000001 0.000003 -0.000042 -0.000002 0.000003 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000083 0.000131 -0.000430 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000018 0.009294 0.000957 3 Cl -0.000000 0.000001 0.000000 0.000040 -0.001738 0.000034 4 Cl 0.000007 -0.000158 -0.000206 -0.000043 -0.000062 -0.000204 5 C -0.000049 0.000576 0.000574 -0.000110 -0.000006 0.000003 6 N -0.000006 0.000685 0.000798 -0.000008 -0.000000 0.000001 7 C 0.447612 -0.040075 0.008512 -0.001527 0.002895 -0.035228 8 C -0.041072 0.453038 -0.043807 0.005426 -0.000853 0.007914 9 C 0.008127 -0.045811 0.453767 -0.027450 0.003206 -0.002940 10 C -0.003160 0.009253 -0.043372 0.435607 -0.031725 0.008850 11 C 0.009169 -0.003409 0.009402 -0.036497 0.419339 -0.043488 12 C -0.041256 0.008644 -0.003244 0.004843 -0.025288 0.444325 13 H 0.488207 -0.004497 -0.000102 0.000032 -0.000131 -0.004408 14 H -0.004497 0.484080 -0.004456 -0.000118 0.000041 -0.000113 15 H -0.000102 -0.004456 0.484750 -0.003651 -0.000145 0.000025 16 H 0.000032 -0.000118 -0.003651 0.475035 -0.002653 -0.000093 17 H -0.000131 0.000041 -0.000145 -0.002653 0.485719 -0.004416 18 H -0.004408 -0.000113 0.000025 -0.000093 -0.004416 0.490158 19 Al -0.000007 0.000001 -0.000003 -0.000004 0.001166 0.000390 20 Cl -0.000022 0.000000 0.000000 -0.000002 -0.001529 0.000972 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000001 -0.000000 22 Cl 0.000000 -0.000007 0.000875 0.001494 -0.000042 -0.000000 23 Cl 0.000000 0.000000 0.000000 -0.000002 0.000001 0.000000 19 20 21 22 23 1 Al 0.006376 0.012754 0.002028 0.502802 0.506178 2 Cl 0.465554 -0.015510 -0.015402 -0.000002 -0.000008 3 Cl 0.186979 -0.016544 -0.014661 -0.013144 -0.012821 4 Cl -0.000614 -0.000703 0.000001 -0.003387 -0.002159 5 C 0.000058 0.000283 0.000000 0.002166 0.000304 6 N 0.000001 -0.000005 -0.000000 -0.000639 0.000011 7 C -0.000114 -0.000611 -0.000001 0.000120 0.000001 8 C 0.000025 0.000032 0.000000 -0.000510 0.000001 9 C -0.000102 0.000029 -0.000000 -0.000331 0.000003 10 C -0.000167 -0.000761 0.000009 -0.002769 -0.000042 11 C 0.001727 0.000430 -0.000034 -0.000152 -0.000002 12 C 0.000808 0.000354 0.000001 -0.000080 0.000003 13 H -0.000007 -0.000022 -0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000007 0.000000 15 H -0.000003 0.000000 -0.000000 0.000875 0.000000 16 H -0.000004 -0.000002 0.000001 0.001494 -0.000002 17 H 0.001166 -0.001529 0.000001 -0.000042 0.000001 18 H 0.000390 0.000972 -0.000000 -0.000000 0.000000 19 Al 10.899093 0.440661 0.469781 0.000026 0.003487 20 Cl 0.440661 16.871369 -0.015818 -0.000028 -0.004228 21 Cl 0.469781 -0.015818 16.834082 -0.000004 -0.001221 22 Cl 0.000026 -0.000028 -0.000004 16.666256 -0.011542 23 Cl 0.003487 -0.004228 -0.001221 -0.011542 16.656480 Mulliken charges: 1 1 Al 0.601694 2 Cl -0.255163 3 Cl -0.079414 4 Cl 0.121743 5 C -0.029053 6 N -0.077125 7 C -0.108498 8 C -0.170354 9 C -0.133606 10 C -0.167716 11 C -0.116193 12 C -0.164027 13 H 0.141553 14 H 0.142325 15 H 0.140199 16 H 0.149567 17 H 0.147355 18 H 0.137269 19 Al 0.524880 20 Cl -0.271121 21 Cl -0.258764 22 Cl -0.141104 23 Cl -0.134446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.601694 2 Cl -0.255163 3 Cl -0.079414 4 Cl 0.121743 5 C -0.029053 6 N -0.077125 7 C 0.033054 8 C -0.028029 9 C 0.006593 10 C -0.018149 11 C 0.031162 12 C -0.026758 19 Al 0.524880 20 Cl -0.271121 21 Cl -0.258764 22 Cl -0.141104 23 Cl -0.134446 Electronic spatial extent (au): = 8400.5459 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4973 Y= -2.2012 Z= -2.1730 Tot= 3.1328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.5212 YY= -163.3301 ZZ= -153.1199 XY= -13.0632 XZ= -5.0259 YZ= 10.0332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5308 YY= 5.6603 ZZ= 15.8705 XY= -13.0632 XZ= -5.0259 YZ= 10.0332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.1896 YYY= -43.0929 ZZZ= -2.8498 XYY= 27.2715 XXY= 33.6495 XXZ= -8.9457 XZZ= 2.9251 YZZ= -15.8175 YYZ= 8.6429 XYZ= -9.2421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6853.1839 YYYY= -3602.9405 ZZZZ= -1459.7960 XXXY= -244.6366 XXXZ= 60.2773 YYYX= -27.6223 YYYZ= 108.5897 ZZZX= -33.4089 ZZZY= 22.7619 XXYY= -1774.4743 XXZZ= -1262.0130 YYZZ= -822.9079 XXYZ= 114.1607 YYXZ= -41.7636 ZZXY= -1.7525 N-N= 2.473582322918D+03 E-N=-1.451999961620D+04 KE= 4.024796562495D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26210 LenP2D= 57684. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001333379 -0.000024851 0.000082489 2 17 0.000033900 0.000169454 0.000100973 3 17 -0.000805461 -0.000491470 -0.000345592 4 17 0.001558066 0.000505314 -0.000342060 5 6 0.005613363 0.002450799 -0.001446478 6 7 -0.007203314 -0.003011955 0.001543608 7 6 -0.000279453 0.000099280 -0.000234656 8 6 -0.000091407 -0.000025412 0.000024067 9 6 -0.000304276 0.000014450 0.000051479 10 6 0.000130843 -0.000042800 0.000190462 11 6 0.000169847 0.000073046 -0.000073106 12 6 0.000412013 0.000032646 0.000147508 13 1 -0.000030924 0.000062774 -0.000065462 14 1 -0.000354760 -0.000023344 -0.000103323 15 1 -0.000224515 -0.000150141 0.000087268 16 1 0.000013748 -0.000079119 0.000079817 17 1 0.000284727 0.000065233 0.000095821 18 1 0.000226927 0.000137295 -0.000089981 19 13 -0.000104695 0.000282740 0.000583611 20 17 -0.000630232 0.000061709 -0.000767326 21 17 0.000819557 -0.000454912 -0.000066364 22 17 -0.000163225 0.000074550 0.000163538 23 17 -0.000404106 0.000274715 0.000383707 ------------------------------------------------------------------- Cartesian Forces: Max 0.007203314 RMS 0.001275654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 23 24 25 DE= -2.84D-06 DEPred=-1.78D-04 R= 1.60D-02 Trust test= 1.60D-02 RLast= 3.96D-01 DXMaxT set to 2.03D-01 ITU= -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00025 0.00033 0.00057 0.00063 0.00075 Eigenvalues --- 0.00134 0.00156 0.00222 0.00234 0.00267 Eigenvalues --- 0.00484 0.00708 0.00808 0.01545 0.01585 Eigenvalues --- 0.01598 0.02373 0.02765 0.03250 0.03379 Eigenvalues --- 0.04589 0.05352 0.06472 0.06777 0.06780 Eigenvalues --- 0.06893 0.07047 0.07080 0.07105 0.07620 Eigenvalues --- 0.09517 0.09520 0.09538 0.10482 0.12687 Eigenvalues --- 0.12751 0.16261 0.18242 0.20384 0.23031 Eigenvalues --- 0.26792 0.29747 0.29762 0.30983 0.33724 Eigenvalues --- 0.42434 0.43270 0.43543 0.58696 0.58966 Eigenvalues --- 0.64402 0.66100 0.67266 0.67320 0.76285 Eigenvalues --- 0.99243 1.07742 1.21597 1.21675 1.46730 Eigenvalues --- 1.57564 1.57609 2.90146 RFO step: Lambda=-6.09033353D-05 EMin= 2.54920999D-04 Quartic linear search produced a step of -0.49899. Maximum step size ( 0.203) exceeded in Quadratic search. -- Step size scaled by 0.721 B after Tr= 0.000001 -0.008071 0.002085 Rot= 1.000000 0.000026 0.000711 0.000295 Ang= 0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.50566 0.00133 0.01389 0.02427 0.04355 -2.46211 Y1 5.40631 -0.00002 0.02717 -0.04325 -0.02278 5.38353 Z1 -1.60054 0.00008 0.02435 0.02021 0.04285 -1.55769 X2 -7.76491 0.00003 -0.00250 -0.00581 -0.00847 -7.77338 Y2 -3.22164 0.00017 0.02778 -0.01447 0.00974 -3.21189 Z2 -1.21636 0.00010 -0.00817 0.01824 0.00127 -1.21508 X3 -4.53807 -0.00081 0.03867 -0.01872 0.02540 -4.51267 Y3 2.16245 -0.00049 0.00972 -0.00843 -0.00428 2.15817 Z3 -2.95193 -0.00035 0.02410 -0.00511 0.01455 -2.93737 X4 1.23446 0.00156 -0.04725 0.01124 -0.03910 1.19536 Y4 2.64856 0.00051 -0.01007 -0.00230 -0.02098 2.62758 Z4 3.33657 -0.00034 -0.07500 0.01002 -0.06134 3.27524 X5 4.03687 0.00561 -0.04947 0.01962 -0.03148 4.00539 Y5 3.74236 0.00245 0.00852 -0.01782 -0.01959 3.72277 Z5 2.71140 -0.00145 -0.04056 0.02109 -0.01188 2.69951 X6 6.02076 -0.00720 -0.04944 0.02603 -0.02403 5.99673 Y6 4.52946 -0.00301 0.01069 -0.03113 -0.03192 4.49754 Z6 2.27673 0.00154 -0.00778 0.03398 0.03657 2.31330 X7 3.18806 -0.00028 0.01814 0.01475 0.02800 3.21606 Y7 -3.93656 0.00010 -0.01463 0.03720 0.01270 -3.92386 Z7 1.82589 -0.00023 0.00327 -0.01317 -0.00304 1.82285 X8 4.90697 -0.00009 0.00796 0.00395 0.00982 4.91679 Y8 -2.47838 -0.00003 -0.00497 0.03163 0.01571 -2.46267 Z8 0.48140 0.00002 0.00114 -0.03043 -0.02009 0.46131 X9 4.15786 -0.00030 -0.00141 -0.01338 -0.01304 4.14481 Y9 -1.26344 0.00001 -0.00892 0.02486 0.00534 -1.25810 Z9 -1.72111 0.00005 0.00227 -0.02694 -0.01664 -1.73775 X10 1.69192 0.00013 -0.00044 -0.01989 -0.01756 1.67436 Y10 -1.51601 -0.00004 -0.02209 0.02290 -0.00838 -1.52439 Z10 -2.58409 0.00019 0.00609 -0.00694 0.00370 -2.58040 X11 -0.02432 0.00017 0.00969 -0.00915 0.00052 -0.02380 Y11 -2.97980 0.00007 -0.03185 0.02856 -0.01140 -2.99121 Z11 -1.24237 -0.00007 0.00822 0.01044 0.02086 -1.22151 X12 0.72099 0.00041 0.01910 0.00823 0.02348 0.74447 Y12 -4.18566 0.00003 -0.02827 0.03573 -0.00100 -4.18665 Z12 0.96478 0.00015 0.00680 0.00730 0.01747 0.98225 X13 3.77058 -0.00003 0.02567 0.02824 0.04603 3.81661 Y13 -4.87669 0.00006 -0.01212 0.04276 0.02051 -4.85619 Z13 3.54612 -0.00007 0.00204 -0.01569 -0.00588 3.54025 X14 6.82878 -0.00035 0.00736 0.00898 0.01344 6.84223 Y14 -2.28085 -0.00002 0.00497 0.03309 0.02602 -2.25483 Z14 1.15456 -0.00010 -0.00192 -0.04631 -0.03630 1.11826 X15 5.49464 -0.00022 -0.00919 -0.02180 -0.02707 5.46757 Y15 -0.11791 -0.00015 -0.00177 0.02052 0.00732 -0.11059 Z15 -2.76274 0.00009 0.00049 -0.04055 -0.03020 -2.79295 X16 1.11204 0.00001 -0.00829 -0.03276 -0.03528 1.07676 Y16 -0.57645 -0.00008 -0.02381 0.01588 -0.01687 -0.59332 Z16 -4.30619 0.00008 0.00783 -0.00546 0.00602 -4.30017 X17 -1.94300 0.00028 0.01005 -0.01426 -0.00341 -1.94641 Y17 -3.19403 0.00007 -0.04109 0.02744 -0.02067 -3.21471 Z17 -1.92013 0.00010 0.01164 0.02621 0.03734 -1.88280 X18 -0.62207 0.00023 0.02738 0.01662 0.03797 -0.58410 Y18 -5.31873 0.00014 -0.03640 0.04030 -0.00372 -5.32245 Z18 2.01209 -0.00009 0.00834 0.02093 0.03080 2.04290 X19 -7.24047 -0.00010 0.00677 -0.02304 -0.01646 -7.25693 Y19 0.40328 0.00028 0.02436 -0.00248 0.01809 0.42138 Z19 0.32709 0.00058 -0.00224 -0.00697 -0.01747 0.30962 X20 -4.89842 -0.00063 -0.02250 -0.03145 -0.05863 -4.95705 Y20 0.61542 0.00006 0.00640 0.03413 0.03557 0.65098 Z20 3.55731 -0.00077 0.01873 -0.00671 0.00703 3.56434 X21 -10.37983 0.00082 0.02050 -0.02638 -0.00453 -10.38436 Y21 2.84374 -0.00045 0.04031 -0.01224 0.02612 2.86986 Z21 0.30770 -0.00007 -0.02388 -0.03733 -0.07403 0.23366 X22 0.93140 -0.00016 -0.00684 0.02545 0.02683 0.95822 Y22 5.98772 0.00007 0.07117 -0.05746 0.00490 5.99262 Z22 -3.31441 0.00016 0.00200 0.01487 0.01999 -3.29442 X23 -4.17858 -0.00040 -0.00788 0.02908 0.02403 -4.15455 Y23 7.60686 0.00027 0.00493 -0.01980 -0.02042 7.58643 Z23 1.11822 0.00038 0.03227 0.01036 0.03840 1.15662 Item Value Threshold Converged? Maximum Force 0.007203 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.074034 0.001800 NO RMS Displacement 0.026146 0.001200 NO Predicted change in Energy=-8.701758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.302892 2.848840 -0.824293 2 17 0 -4.113495 -1.699661 -0.642995 3 17 0 -2.388001 1.142057 -1.554392 4 17 0 0.632555 1.390455 1.733181 5 6 0 2.119560 1.970004 1.428520 6 7 0 3.173332 2.379995 1.224147 7 6 0 1.701866 -2.076415 0.964610 8 6 0 2.601855 -1.303190 0.244117 9 6 0 2.193340 -0.665759 -0.919576 10 6 0 0.886035 -0.806674 -1.365486 11 6 0 -0.012593 -1.582878 -0.646393 12 6 0 0.393955 -2.215482 0.519782 13 1 0 2.019661 -2.569784 1.873417 14 1 0 3.620750 -1.193205 0.591760 15 1 0 2.893312 -0.058520 -1.477963 16 1 0 0.569796 -0.313972 -2.275552 17 1 0 -1.029996 -1.701149 -0.996333 18 1 0 -0.309092 -2.816519 1.081055 19 13 0 -3.840199 0.222984 0.163846 20 17 0 -2.623156 0.344485 1.886167 21 17 0 -5.495166 1.518663 0.123649 22 17 0 0.507070 3.171160 -1.743330 23 17 0 -2.198495 4.014567 0.612059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.349880 0.000000 3 Cl 2.150259 3.447221 0.000000 4 Cl 3.523282 6.141663 4.471420 0.000000 5 C 4.190548 7.523868 5.468214 1.624770 0.000000 6 N 4.944948 8.557316 6.338864 2.773780 1.149042 7 C 6.040437 6.045226 5.781950 3.708546 4.094287 8 C 5.798956 6.785284 5.840593 3.653926 3.514145 9 C 4.958338 6.397001 4.965871 3.701511 3.530757 10 C 4.295005 5.129788 3.814780 3.807016 4.127710 11 C 4.619160 4.102566 3.727237 3.862551 4.634038 12 C 5.507557 4.683506 4.828514 3.812093 4.617555 13 H 6.904961 6.686183 6.704858 4.198479 4.562630 14 H 6.525763 7.848546 6.794447 4.111867 3.599949 15 H 5.146665 7.244713 5.416595 4.185929 3.627844 16 H 3.951770 5.149621 3.374708 4.356484 4.619357 17 H 4.561411 3.103678 3.199911 4.446610 5.410820 18 H 6.059231 4.323563 5.190160 4.360114 5.378650 19 Al 3.782785 2.102913 2.430208 4.881735 6.337997 20 Cl 3.919373 3.577192 3.539613 3.423027 5.034392 21 Cl 4.499237 3.585298 3.551356 6.336876 7.738892 22 Cl 2.055355 6.803327 3.540395 3.908042 3.755467 23 Cl 2.055269 6.155874 3.602879 4.019667 4.846901 6 7 8 9 10 6 N 0.000000 7 C 4.700230 0.000000 8 C 3.853945 1.388153 0.000000 9 C 3.851305 2.404508 1.388303 0.000000 10 C 4.700296 2.776180 2.404452 1.388431 0.000000 11 C 5.417878 2.403806 2.776071 2.404553 1.388208 12 C 5.416593 1.388467 2.404806 2.776901 2.404396 13 H 5.123751 1.081821 2.144255 3.384714 3.858000 14 H 3.656207 2.145040 1.082174 2.144723 3.385098 15 H 3.650503 3.384909 2.144694 1.081895 2.145121 16 H 5.126768 3.858295 3.384752 2.144369 1.082119 17 H 6.265320 3.383665 3.858423 3.386417 2.146517 18 H 6.257117 2.145988 3.385889 3.858816 3.384283 19 Al 7.413944 6.053342 6.620854 6.194131 5.073100 20 Cl 6.179065 5.041412 5.719431 5.664928 4.920654 21 Cl 8.780425 8.088824 8.575495 8.060592 6.953017 22 Cl 4.067040 6.024743 5.325211 4.271302 4.013669 23 Cl 5.648275 7.241352 7.173373 6.598452 6.055524 11 12 13 14 15 11 C 0.000000 12 C 1.387600 0.000000 13 H 3.384300 2.144942 0.000000 14 H 3.858245 3.385622 2.470041 0.000000 15 H 3.385182 3.858789 4.278021 2.469905 0.000000 16 H 2.145567 3.385344 4.940116 4.278183 2.469844 17 H 1.082384 2.142610 4.276727 4.940596 4.280484 18 H 2.143329 1.081919 2.472207 4.279979 4.940701 19 Al 4.309083 4.899069 6.712686 7.606213 6.936495 20 Cl 4.116264 4.186096 5.481685 6.559447 6.473886 21 Cl 6.345953 6.984448 8.732108 9.522252 8.684425 22 Cl 4.906546 5.843834 6.951779 5.847678 4.024352 23 Cl 6.139483 6.748543 7.920704 7.809284 6.847243 16 17 18 19 20 16 H 0.000000 17 H 2.473863 0.000000 18 H 4.278083 2.465622 0.000000 19 Al 5.068239 3.597992 4.748533 0.000000 20 Cl 5.286626 3.877058 3.999380 2.112427 0.000000 21 Cl 6.774842 5.617766 6.826843 2.102216 3.568418 22 Cl 3.526094 5.163330 6.670500 5.588185 5.564320 23 Cl 5.893893 6.051588 7.103065 4.155982 3.908093 21 22 23 21 Cl 0.000000 22 Cl 6.499477 0.000000 23 Cl 4.163667 3.685007 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.227638 -1.992867 -0.776321 2 17 0 2.789857 2.701337 -0.632474 3 17 0 1.261595 -0.259218 -1.517269 4 17 0 -1.911761 -0.545490 1.619840 5 6 0 -3.349218 -1.213613 1.263179 6 7 0 -4.368523 -1.685950 1.021904 7 6 0 -3.113885 2.829369 0.661434 8 6 0 -3.934106 1.983653 -0.072712 9 6 0 -3.432849 1.326236 -1.188028 10 6 0 -2.112685 1.519481 -1.572165 11 6 0 -1.293899 2.368045 -0.839603 12 6 0 -1.793080 3.020842 0.278480 13 1 0 -3.503886 3.338422 1.532698 14 1 0 -4.963022 1.832888 0.226791 15 1 0 -4.070588 0.662703 -1.756807 16 1 0 -1.724204 1.010965 -2.444791 17 1 0 -0.266772 2.526917 -1.141802 18 1 0 -1.152111 3.678455 0.850540 19 13 0 2.572454 0.797986 0.234839 20 17 0 1.273938 0.675927 1.896558 21 17 0 4.290966 -0.409061 0.330049 22 17 0 -1.512552 -2.444001 -1.772664 23 17 0 1.104275 -3.055925 0.748654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2550461 0.1658973 0.1301034 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2477.3912850750 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2477.3697720810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26222 LenP2D= 57721. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.43D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001264 -0.001700 0.000415 Ang= -0.25 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21322668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2664 1374. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2664 1374. Error on total polarization charges = 0.01924 SCF Done: E(RwB97XD) = -4031.88272190 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78637-101.75296-101.71435-101.71411-101.68976 Alpha occ. eigenvalues -- -101.68559-101.68428 -56.28811 -56.25069 -14.46688 Alpha occ. eigenvalues -- -10.39448 -10.29240 -10.29196 -10.29195 -10.29148 Alpha occ. eigenvalues -- -10.29127 -10.29099 -9.66996 -9.64059 -9.60147 Alpha occ. eigenvalues -- -9.60124 -9.57727 -9.57310 -9.57177 -7.41756 Alpha occ. eigenvalues -- -7.40743 -7.40698 -7.38329 -7.38080 -7.37921 Alpha occ. eigenvalues -- -7.34468 -7.34444 -7.34087 -7.34070 -7.34042 Alpha occ. eigenvalues -- -7.34016 -7.32012 -7.31686 -7.31642 -7.31602 Alpha occ. eigenvalues -- -7.31471 -7.31253 -7.31233 -7.31120 -7.31100 Alpha occ. eigenvalues -- -4.35603 -4.31782 -2.89854 -2.89422 -2.89279 Alpha occ. eigenvalues -- -2.85931 -2.85612 -2.85593 -1.07289 -1.01329 Alpha occ. eigenvalues -- -0.98545 -0.96484 -0.94640 -0.93757 -0.92585 Alpha occ. eigenvalues -- -0.91139 -0.90853 -0.85209 -0.85184 -0.70202 Alpha occ. eigenvalues -- -0.70179 -0.67187 -0.62147 -0.58954 -0.55636 Alpha occ. eigenvalues -- -0.55161 -0.54062 -0.54007 -0.53812 -0.51620 Alpha occ. eigenvalues -- -0.51372 -0.51127 -0.50800 -0.49556 -0.49357 Alpha occ. eigenvalues -- -0.48389 -0.47172 -0.46826 -0.46532 -0.45216 Alpha occ. eigenvalues -- -0.45119 -0.44274 -0.43545 -0.43133 -0.42878 Alpha occ. eigenvalues -- -0.42805 -0.42531 -0.42528 -0.42308 -0.42252 Alpha occ. eigenvalues -- -0.41448 -0.41161 -0.40101 -0.33916 -0.33879 Alpha virt. eigenvalues -- 0.00173 0.01300 0.04639 0.04892 0.05697 Alpha virt. eigenvalues -- 0.06630 0.07540 0.07747 0.08754 0.10172 Alpha virt. eigenvalues -- 0.10558 0.12149 0.12502 0.14120 0.14901 Alpha virt. eigenvalues -- 0.15343 0.15674 0.17200 0.17315 0.17842 Alpha virt. eigenvalues -- 0.18748 0.19068 0.19374 0.20035 0.20415 Alpha virt. eigenvalues -- 0.21092 0.21738 0.22597 0.22700 0.23751 Alpha virt. eigenvalues -- 0.24063 0.24742 0.26029 0.26131 0.26980 Alpha virt. eigenvalues -- 0.27747 0.27945 0.28680 0.28825 0.29438 Alpha virt. eigenvalues -- 0.29612 0.30089 0.30310 0.30691 0.30836 Alpha virt. eigenvalues -- 0.31276 0.31684 0.32431 0.33463 0.33815 Alpha virt. eigenvalues -- 0.34150 0.34747 0.34795 0.36411 0.37967 Alpha virt. eigenvalues -- 0.38721 0.39061 0.39507 0.39782 0.40352 Alpha virt. eigenvalues -- 0.40620 0.41013 0.41496 0.41848 0.42168 Alpha virt. eigenvalues -- 0.42367 0.42701 0.42946 0.43662 0.44480 Alpha virt. eigenvalues -- 0.44905 0.45623 0.46132 0.46664 0.46848 Alpha virt. eigenvalues -- 0.48317 0.48407 0.48683 0.49186 0.49495 Alpha virt. eigenvalues -- 0.49863 0.50130 0.50782 0.51140 0.51258 Alpha virt. eigenvalues -- 0.51921 0.52212 0.52443 0.52841 0.53495 Alpha virt. eigenvalues -- 0.53728 0.53795 0.54464 0.54798 0.56204 Alpha virt. eigenvalues -- 0.56535 0.57018 0.57230 0.57647 0.57990 Alpha virt. eigenvalues -- 0.58223 0.58747 0.59556 0.59945 0.60720 Alpha virt. eigenvalues -- 0.61103 0.61797 0.62163 0.62535 0.63665 Alpha virt. eigenvalues -- 0.64355 0.65128 0.66092 0.66418 0.67382 Alpha virt. eigenvalues -- 0.67775 0.68054 0.68512 0.69580 0.70710 Alpha virt. eigenvalues -- 0.71117 0.71500 0.72438 0.72792 0.73539 Alpha virt. eigenvalues -- 0.74104 0.75207 0.75530 0.76087 0.76373 Alpha virt. eigenvalues -- 0.77650 0.78232 0.78855 0.79540 0.81222 Alpha virt. eigenvalues -- 0.81359 0.82242 0.82738 0.83143 0.83453 Alpha virt. eigenvalues -- 0.84154 0.84801 0.85532 0.86179 0.87237 Alpha virt. eigenvalues -- 0.87414 0.87894 0.88587 0.89353 0.90113 Alpha virt. eigenvalues -- 0.90591 0.91030 0.92215 0.93411 0.94372 Alpha virt. eigenvalues -- 0.95241 0.96392 0.97829 0.98818 1.01023 Alpha virt. eigenvalues -- 1.02273 1.03456 1.03982 1.04726 1.05002 Alpha virt. eigenvalues -- 1.06383 1.06774 1.08544 1.08985 1.09901 Alpha virt. eigenvalues -- 1.09914 1.10723 1.12074 1.12289 1.13068 Alpha virt. eigenvalues -- 1.13516 1.14066 1.15406 1.16496 1.17021 Alpha virt. eigenvalues -- 1.17207 1.17808 1.18177 1.18223 1.18427 Alpha virt. eigenvalues -- 1.18815 1.19137 1.19737 1.19988 1.21101 Alpha virt. eigenvalues -- 1.21589 1.23805 1.25438 1.25668 1.26854 Alpha virt. eigenvalues -- 1.27780 1.27887 1.28637 1.29368 1.30778 Alpha virt. eigenvalues -- 1.32260 1.32687 1.34011 1.34964 1.35530 Alpha virt. eigenvalues -- 1.37959 1.38330 1.39990 1.41749 1.43426 Alpha virt. eigenvalues -- 1.43865 1.44950 1.46016 1.48317 1.49923 Alpha virt. eigenvalues -- 1.52306 1.55714 1.55998 1.57858 1.59141 Alpha virt. eigenvalues -- 1.62243 1.64132 1.65524 1.66406 1.66894 Alpha virt. eigenvalues -- 1.68336 1.69054 1.69957 1.71255 1.72268 Alpha virt. eigenvalues -- 1.76061 1.78112 1.79241 1.81321 1.81826 Alpha virt. eigenvalues -- 1.83024 1.83304 1.83491 1.84142 1.84377 Alpha virt. eigenvalues -- 1.85098 1.85472 1.86360 1.86798 1.87026 Alpha virt. eigenvalues -- 1.87570 1.87848 1.88405 1.88700 1.89635 Alpha virt. eigenvalues -- 1.89919 1.90214 1.90923 1.91761 1.92018 Alpha virt. eigenvalues -- 1.92681 1.93139 1.94039 1.94992 1.95487 Alpha virt. eigenvalues -- 1.96159 1.96681 1.96843 1.97824 1.98550 Alpha virt. eigenvalues -- 1.98827 1.99703 2.00180 2.01152 2.01932 Alpha virt. eigenvalues -- 2.02423 2.02627 2.03241 2.04489 2.05325 Alpha virt. eigenvalues -- 2.05679 2.06465 2.07251 2.08069 2.08544 Alpha virt. eigenvalues -- 2.08993 2.09678 2.10109 2.11835 2.12024 Alpha virt. eigenvalues -- 2.12539 2.12868 2.13503 2.13794 2.14239 Alpha virt. eigenvalues -- 2.14365 2.14785 2.14831 2.15139 2.15612 Alpha virt. eigenvalues -- 2.16681 2.16814 2.17009 2.17145 2.17340 Alpha virt. eigenvalues -- 2.17727 2.17885 2.18283 2.18687 2.18840 Alpha virt. eigenvalues -- 2.19922 2.20444 2.20747 2.21194 2.25008 Alpha virt. eigenvalues -- 2.25917 2.27268 2.29103 2.29354 2.30393 Alpha virt. eigenvalues -- 2.30833 2.31585 2.32095 2.32756 2.32937 Alpha virt. eigenvalues -- 2.33155 2.33860 2.34605 2.35994 2.36349 Alpha virt. eigenvalues -- 2.36600 2.36957 2.37307 2.37565 2.37781 Alpha virt. eigenvalues -- 2.38702 2.39356 2.39689 2.40341 2.40779 Alpha virt. eigenvalues -- 2.41489 2.42537 2.43552 2.44208 2.44766 Alpha virt. eigenvalues -- 2.46013 2.46091 2.46634 2.47369 2.47809 Alpha virt. eigenvalues -- 2.48582 2.50332 2.50421 2.51372 2.52003 Alpha virt. eigenvalues -- 2.52377 2.54003 2.57098 2.58856 2.59605 Alpha virt. eigenvalues -- 2.60063 2.60923 2.62153 2.62789 2.66940 Alpha virt. eigenvalues -- 2.67687 2.69498 2.70594 2.71028 2.71367 Alpha virt. eigenvalues -- 2.73735 2.73838 2.77865 2.78427 2.79159 Alpha virt. eigenvalues -- 2.82924 2.83181 2.83802 2.84885 2.85251 Alpha virt. eigenvalues -- 2.86213 2.88174 2.90135 2.90647 2.91244 Alpha virt. eigenvalues -- 2.91955 2.92136 2.94666 2.95875 2.97825 Alpha virt. eigenvalues -- 2.97980 3.00541 3.01045 3.01676 3.05791 Alpha virt. eigenvalues -- 3.05977 3.06449 3.08210 3.09982 3.10436 Alpha virt. eigenvalues -- 3.13547 3.13904 3.14492 3.14749 3.14869 Alpha virt. eigenvalues -- 3.15110 3.15567 3.16767 3.21343 3.21486 Alpha virt. eigenvalues -- 3.22777 3.24088 3.25044 3.26966 3.27879 Alpha virt. eigenvalues -- 3.29771 3.31019 3.31802 3.32071 3.34720 Alpha virt. eigenvalues -- 3.36141 3.38202 3.38818 3.39780 3.39937 Alpha virt. eigenvalues -- 3.40136 3.40623 3.41195 3.42068 3.44170 Alpha virt. eigenvalues -- 3.49464 3.49657 3.49886 3.50390 3.53716 Alpha virt. eigenvalues -- 3.59534 3.59638 3.63478 3.64135 3.65842 Alpha virt. eigenvalues -- 3.68242 3.69743 3.71107 3.71400 3.77134 Alpha virt. eigenvalues -- 3.77248 3.80739 3.84901 3.85155 3.85590 Alpha virt. eigenvalues -- 3.85974 3.86371 3.86559 3.86687 3.89344 Alpha virt. eigenvalues -- 3.90411 3.91596 3.92646 3.94249 3.96225 Alpha virt. eigenvalues -- 3.96710 3.97186 3.98703 3.99934 4.00801 Alpha virt. eigenvalues -- 4.03222 4.03244 4.03701 4.07415 4.07831 Alpha virt. eigenvalues -- 4.15586 4.18874 4.19462 4.23812 4.24435 Alpha virt. eigenvalues -- 4.25381 4.29898 4.32172 4.32521 4.33208 Alpha virt. eigenvalues -- 4.36119 4.36364 4.40464 4.40663 4.40932 Alpha virt. eigenvalues -- 4.41449 4.41641 4.51438 4.55267 4.55554 Alpha virt. eigenvalues -- 4.57588 4.57642 4.63841 4.67557 4.67837 Alpha virt. eigenvalues -- 4.69056 4.74066 4.74601 4.75511 4.76379 Alpha virt. eigenvalues -- 4.81304 4.85019 4.85396 4.85961 4.86718 Alpha virt. eigenvalues -- 4.86904 4.91063 4.96565 5.07905 5.08334 Alpha virt. eigenvalues -- 5.11195 5.11902 5.14907 5.22415 5.23133 Alpha virt. eigenvalues -- 5.30521 5.31053 5.31648 5.44869 5.45431 Alpha virt. eigenvalues -- 5.52537 5.53727 5.55566 5.63659 5.64234 Alpha virt. eigenvalues -- 5.66030 5.67048 5.68169 5.87501 5.87596 Alpha virt. eigenvalues -- 5.92057 5.94928 6.26565 6.26869 6.32180 Alpha virt. eigenvalues -- 6.89804 7.89406 7.97862 8.09096 8.11796 Alpha virt. eigenvalues -- 8.12461 8.12770 8.13972 8.14351 8.14670 Alpha virt. eigenvalues -- 8.15611 8.16031 8.16299 8.17607 8.18157 Alpha virt. eigenvalues -- 8.18995 8.19650 8.20286 8.21361 8.22015 Alpha virt. eigenvalues -- 8.23039 8.23522 8.24523 8.25114 8.25839 Alpha virt. eigenvalues -- 8.27109 8.27730 8.29401 8.29727 8.29983 Alpha virt. eigenvalues -- 8.30611 8.31665 8.33301 8.33666 8.35602 Alpha virt. eigenvalues -- 8.37521 8.43201 8.47369 9.25095 9.47918 Alpha virt. eigenvalues -- 9.50044 9.52772 9.54492 9.56153 10.80585 Alpha virt. eigenvalues -- 10.82169 10.83542 10.85487 10.86593 10.87701 Alpha virt. eigenvalues -- 10.88622 10.88759 10.89083 10.89337 10.91261 Alpha virt. eigenvalues -- 10.93173 10.95743 11.00283 11.13421 11.16752 Alpha virt. eigenvalues -- 11.22883 11.25618 11.26637 11.26906 11.45267 Alpha virt. eigenvalues -- 22.55874 22.70513 23.28697 23.29069 23.39426 Alpha virt. eigenvalues -- 23.40104 24.26055 24.96292 25.00751 25.02480 Alpha virt. eigenvalues -- 25.07728 25.26665 25.47929 26.63464 32.25654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972622 -0.000495 0.365029 0.031803 -0.000595 -0.000455 2 Cl -0.000495 16.834293 -0.015361 -0.000000 -0.000000 -0.000000 3 Cl 0.365029 -0.015361 16.605194 -0.000320 0.000070 0.000000 4 Cl 0.031803 -0.000000 -0.000320 16.528725 0.385006 -0.050244 5 C -0.000595 -0.000000 0.000070 0.385006 4.788261 0.855220 6 N -0.000455 -0.000000 0.000000 -0.050244 0.855220 6.267012 7 C 0.000073 0.000098 -0.000116 0.000509 -0.002231 -0.000370 8 C -0.000397 -0.000002 0.000117 -0.001738 0.003048 -0.001629 9 C 0.000056 0.000001 -0.000794 -0.000791 0.001921 -0.001533 10 C 0.003370 -0.000198 -0.002127 -0.001954 -0.001258 -0.000350 11 C 0.000431 -0.008625 -0.002127 -0.000081 -0.000306 0.000050 12 C -0.000214 0.000866 0.001151 -0.004124 0.000280 0.000061 13 H 0.000005 -0.000001 -0.000000 0.000029 -0.000049 -0.000007 14 H -0.000001 -0.000000 0.000001 -0.000171 0.000539 0.000716 15 H 0.000091 0.000000 0.000001 -0.000212 0.000588 0.000740 16 H 0.000103 -0.000018 -0.000055 -0.000030 -0.000111 -0.000008 17 H -0.000426 0.009331 -0.001711 -0.000059 -0.000007 -0.000000 18 H -0.000004 0.000886 0.000031 -0.000226 0.000004 0.000001 19 Al 0.006433 0.465662 0.188003 -0.000590 0.000062 0.000000 20 Cl 0.013211 -0.015553 -0.016823 -0.000581 0.000305 -0.000006 21 Cl 0.002026 -0.015437 -0.014893 0.000002 0.000000 -0.000000 22 Cl 0.503042 -0.000001 -0.012993 -0.003837 0.002338 -0.000680 23 Cl 0.504996 -0.000008 -0.012824 -0.002508 0.000334 0.000012 7 8 9 10 11 12 1 Al 0.000073 -0.000397 0.000056 0.003370 0.000431 -0.000214 2 Cl 0.000098 -0.000002 0.000001 -0.000198 -0.008625 0.000866 3 Cl -0.000116 0.000117 -0.000794 -0.002127 -0.002127 0.001151 4 Cl 0.000509 -0.001738 -0.000791 -0.001954 -0.000081 -0.004124 5 C -0.002231 0.003048 0.001921 -0.001258 -0.000306 0.000280 6 N -0.000370 -0.001629 -0.001533 -0.000350 0.000050 0.000061 7 C 4.951080 0.432055 -0.042878 -0.038236 -0.033440 0.458818 8 C 0.432055 5.050110 0.410143 -0.020256 -0.053724 -0.026470 9 C -0.042878 0.410143 5.023700 0.410779 -0.025686 -0.031673 10 C -0.038236 -0.020256 0.410779 5.072388 0.405911 -0.028297 11 C -0.033440 -0.053724 -0.025686 0.405911 5.030490 0.444641 12 C 0.458818 -0.026470 -0.031673 -0.028297 0.444641 4.959770 13 H 0.447786 -0.041080 0.008132 -0.003176 0.009172 -0.041161 14 H -0.040063 0.453422 -0.045871 0.009279 -0.003432 0.008650 15 H 0.008545 -0.043719 0.454274 -0.043618 0.009413 -0.003266 16 H -0.001513 0.005384 -0.026998 0.435897 -0.036796 0.004757 17 H 0.003001 -0.000912 0.003286 -0.032611 0.420124 -0.025085 18 H -0.035379 0.007928 -0.002958 0.008868 -0.043249 0.444648 19 Al -0.000104 0.000023 -0.000101 -0.000195 0.001648 0.000815 20 Cl -0.000569 0.000033 0.000030 -0.000793 0.000434 0.000530 21 Cl -0.000001 0.000000 -0.000000 0.000009 -0.000035 0.000001 22 Cl 0.000125 -0.000544 -0.000521 -0.002575 -0.000129 -0.000074 23 Cl 0.000001 0.000001 0.000004 -0.000043 -0.000002 0.000003 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000091 0.000103 -0.000426 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000018 0.009331 0.000886 3 Cl -0.000000 0.000001 0.000001 -0.000055 -0.001711 0.000031 4 Cl 0.000029 -0.000171 -0.000212 -0.000030 -0.000059 -0.000226 5 C -0.000049 0.000539 0.000588 -0.000111 -0.000007 0.000004 6 N -0.000007 0.000716 0.000740 -0.000008 -0.000000 0.000001 7 C 0.447786 -0.040063 0.008545 -0.001513 0.003001 -0.035379 8 C -0.041080 0.453422 -0.043719 0.005384 -0.000912 0.007928 9 C 0.008132 -0.045871 0.454274 -0.026998 0.003286 -0.002958 10 C -0.003176 0.009279 -0.043618 0.435897 -0.032611 0.008868 11 C 0.009172 -0.003432 0.009413 -0.036796 0.420124 -0.043249 12 C -0.041161 0.008650 -0.003266 0.004757 -0.025085 0.444648 13 H 0.487942 -0.004509 -0.000101 0.000032 -0.000131 -0.004426 14 H -0.004509 0.483642 -0.004467 -0.000116 0.000040 -0.000112 15 H -0.000101 -0.004467 0.484314 -0.003636 -0.000143 0.000025 16 H 0.000032 -0.000116 -0.003636 0.473887 -0.002637 -0.000093 17 H -0.000131 0.000040 -0.000143 -0.002637 0.485125 -0.004431 18 H -0.004426 -0.000112 0.000025 -0.000093 -0.004431 0.489803 19 Al -0.000007 0.000001 -0.000003 -0.000003 0.001120 0.000359 20 Cl -0.000019 0.000000 0.000000 -0.000005 -0.001462 0.000863 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000002 -0.000000 22 Cl 0.000000 -0.000007 0.000940 0.001387 -0.000042 -0.000000 23 Cl 0.000000 0.000000 0.000001 -0.000002 0.000001 0.000000 19 20 21 22 23 1 Al 0.006433 0.013211 0.002026 0.503042 0.504996 2 Cl 0.465662 -0.015553 -0.015437 -0.000001 -0.000008 3 Cl 0.188003 -0.016823 -0.014893 -0.012993 -0.012824 4 Cl -0.000590 -0.000581 0.000002 -0.003837 -0.002508 5 C 0.000062 0.000305 0.000000 0.002338 0.000334 6 N 0.000000 -0.000006 -0.000000 -0.000680 0.000012 7 C -0.000104 -0.000569 -0.000001 0.000125 0.000001 8 C 0.000023 0.000033 0.000000 -0.000544 0.000001 9 C -0.000101 0.000030 -0.000000 -0.000521 0.000004 10 C -0.000195 -0.000793 0.000009 -0.002575 -0.000043 11 C 0.001648 0.000434 -0.000035 -0.000129 -0.000002 12 C 0.000815 0.000530 0.000001 -0.000074 0.000003 13 H -0.000007 -0.000019 -0.000000 0.000000 0.000000 14 H 0.000001 0.000000 0.000000 -0.000007 0.000000 15 H -0.000003 0.000000 -0.000000 0.000940 0.000001 16 H -0.000003 -0.000005 0.000001 0.001387 -0.000002 17 H 0.001120 -0.001462 0.000002 -0.000042 0.000001 18 H 0.000359 0.000863 -0.000000 -0.000000 0.000000 19 Al 10.898812 0.440847 0.470517 0.000041 0.003442 20 Cl 0.440847 16.870756 -0.015898 -0.000029 -0.004619 21 Cl 0.470517 -0.015898 16.832984 -0.000004 -0.001204 22 Cl 0.000041 -0.000029 -0.000004 16.665204 -0.011405 23 Cl 0.003442 -0.004619 -0.001204 -0.011405 16.660223 Mulliken charges: 1 1 Al 0.599301 2 Cl -0.255437 3 Cl -0.079452 4 Cl 0.121392 5 C -0.033418 6 N -0.068531 7 C -0.107192 8 C -0.171794 9 C -0.132522 10 C -0.170813 11 C -0.114682 12 C -0.164626 13 H 0.141568 14 H 0.142459 15 H 0.140233 16 H 0.150575 17 H 0.147626 18 H 0.137462 19 Al 0.523216 20 Cl -0.270656 21 Cl -0.258070 22 Cl -0.140236 23 Cl -0.136402 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.599301 2 Cl -0.255437 3 Cl -0.079452 4 Cl 0.121392 5 C -0.033418 6 N -0.068531 7 C 0.034376 8 C -0.029335 9 C 0.007711 10 C -0.020238 11 C 0.032944 12 C -0.027165 19 Al 0.523216 20 Cl -0.270656 21 Cl -0.258070 22 Cl -0.140236 23 Cl -0.136402 Electronic spatial extent (au): = 8380.6580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6711 Y= -2.1093 Z= -2.1483 Tot= 3.0846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.3401 YY= -163.5369 ZZ= -153.2651 XY= -12.7578 XZ= -4.6909 YZ= 9.9055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2927 YY= 5.5105 ZZ= 15.7822 XY= -12.7578 XZ= -4.6909 YZ= 9.9055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3174 YYY= -42.3509 ZZZ= -3.1293 XYY= 26.1715 XXY= 33.3843 XXZ= -8.9832 XZZ= 2.8628 YZZ= -15.1121 YYZ= 8.7797 XYZ= -9.7497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6846.0709 YYYY= -3589.1838 ZZZZ= -1448.3738 XXXY= -239.8997 XXXZ= 65.8956 YYYX= -25.1874 YYYZ= 106.8335 ZZZX= -31.8284 ZZZY= 22.2726 XXYY= -1770.8576 XXZZ= -1261.0343 YYZZ= -818.7107 XXYZ= 114.3825 YYXZ= -40.4887 ZZXY= -2.0611 N-N= 2.477369772081D+03 E-N=-1.452756175625D+04 KE= 4.024832463705D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26222 LenP2D= 57721. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000234981 0.000465365 0.000469116 2 17 0.000019589 0.000024127 0.000032576 3 17 -0.000322674 -0.000180074 -0.000370962 4 17 0.000414415 0.000351343 0.000166416 5 6 -0.000745529 -0.000449079 0.000291401 6 7 0.000215775 0.000207803 -0.000332054 7 6 -0.000229807 -0.000133506 0.000036526 8 6 0.000189255 0.000023704 0.000013190 9 6 -0.000125118 0.000069778 -0.000176877 10 6 0.000136549 0.000121624 -0.000086004 11 6 -0.000150627 0.000033103 -0.000083865 12 6 0.000214306 -0.000102465 0.000239090 13 1 0.000023335 -0.000065024 0.000175991 14 1 -0.000067486 0.000024311 -0.000010888 15 1 0.000023620 0.000081160 -0.000114290 16 1 0.000022054 0.000021302 -0.000164649 17 1 0.000035907 -0.000012906 0.000010212 18 1 -0.000044005 -0.000076467 0.000119004 19 13 -0.000059174 0.000073216 0.000195857 20 17 -0.000087676 -0.000004434 -0.000181272 21 17 0.000218361 -0.000068550 -0.000034738 22 17 -0.000104249 -0.000024017 0.000204011 23 17 0.000188197 -0.000380313 -0.000397789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745529 RMS 0.000212793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 23 24 25 26 DE= -6.00D-05 DEPred=-8.70D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 3.4176D-01 6.5156D-01 Trust test= 6.90D-01 RLast= 2.17D-01 DXMaxT set to 3.42D-01 ITU= 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00024 0.00025 0.00045 0.00062 0.00073 Eigenvalues --- 0.00130 0.00157 0.00225 0.00232 0.00278 Eigenvalues --- 0.00488 0.00709 0.00821 0.01577 0.01585 Eigenvalues --- 0.01631 0.02374 0.02766 0.03250 0.03380 Eigenvalues --- 0.04589 0.05349 0.06473 0.06778 0.06780 Eigenvalues --- 0.06893 0.07046 0.07080 0.07105 0.07619 Eigenvalues --- 0.09517 0.09521 0.09539 0.10488 0.12686 Eigenvalues --- 0.12751 0.16268 0.18242 0.20391 0.23041 Eigenvalues --- 0.26794 0.29747 0.29762 0.30982 0.33726 Eigenvalues --- 0.42426 0.43269 0.43543 0.58748 0.58971 Eigenvalues --- 0.64401 0.66102 0.67266 0.67320 0.76285 Eigenvalues --- 0.99244 1.07742 1.21595 1.21675 1.46730 Eigenvalues --- 1.57564 1.57609 2.90183 RFO step: Lambda=-4.33061070D-05 EMin= 2.35917353D-04 Quartic linear search produced a step of -0.11101. B after Tr= 0.003472 -0.011498 0.000493 Rot= 1.000000 0.000304 0.000533 0.000087 Ang= 0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.46211 0.00023 -0.00483 0.01380 0.01502 -2.44709 Y1 5.38353 0.00047 0.00253 -0.05320 -0.06269 5.32084 Z1 -1.55769 0.00047 -0.00476 0.00593 -0.00419 -1.56188 X2 -7.77338 0.00002 0.00094 0.00132 0.00647 -7.76691 Y2 -3.21189 0.00002 -0.00108 -0.02141 -0.03338 -3.24527 Z2 -1.21508 0.00003 -0.00014 -0.00019 -0.00615 -1.22123 X3 -4.51267 -0.00032 -0.00282 -0.05152 -0.04732 -4.55999 Y3 2.15817 -0.00018 0.00048 0.00775 -0.00429 2.15389 Z3 -2.93737 -0.00037 -0.00162 -0.03808 -0.04538 -2.98275 X4 1.19536 0.00041 0.00434 0.03534 0.04005 1.23541 Y4 2.62758 0.00035 0.00233 0.02547 0.01812 2.64569 Z4 3.27524 0.00017 0.00681 0.06108 0.06808 3.34332 X5 4.00539 -0.00075 0.00349 0.04604 0.05074 4.05612 Y5 3.72277 -0.00045 0.00217 -0.01661 -0.02497 3.69779 Z5 2.69951 0.00029 0.00132 0.03111 0.03499 2.73450 X6 5.99673 0.00022 0.00267 0.05370 0.05815 6.05487 Y6 4.49754 0.00021 0.00354 -0.04450 -0.05210 4.44544 Z6 2.31330 -0.00033 -0.00406 0.01216 0.01233 2.32563 X7 3.21606 -0.00023 -0.00311 -0.00381 -0.00605 3.21001 Y7 -3.92386 -0.00013 -0.00141 0.03531 0.02295 -3.90091 Z7 1.82285 0.00004 0.00034 -0.01111 -0.00450 1.81835 X8 4.91679 0.00019 -0.00109 -0.01070 -0.00922 4.90757 Y8 -2.46267 0.00002 -0.00174 0.03439 0.02057 -2.44210 Z8 0.46131 0.00001 0.00223 -0.02129 -0.01186 0.44945 X9 4.14481 -0.00013 0.00145 -0.02360 -0.01703 4.12778 Y9 -1.25810 0.00007 -0.00059 0.04175 0.02788 -1.23022 Z9 -1.73775 -0.00018 0.00185 -0.01365 -0.00618 -1.74392 X10 1.67436 0.00014 0.00195 -0.02960 -0.02169 1.65267 Y10 -1.52439 0.00012 0.00093 0.04846 0.03604 -1.48835 Z10 -2.58040 -0.00009 -0.00041 0.00281 0.00554 -2.57486 X11 -0.02380 -0.00015 -0.00006 -0.02273 -0.01854 -0.04234 Y11 -2.99121 0.00003 0.00127 0.04985 0.03889 -2.95231 Z11 -1.22151 -0.00008 -0.00232 0.01326 0.01317 -1.20834 X12 0.74447 0.00021 -0.00261 -0.01000 -0.01091 0.73355 Y12 -4.18665 -0.00010 0.00011 0.04318 0.03226 -4.15439 Z12 0.98225 0.00024 -0.00194 0.00638 0.00822 0.99047 X13 3.81661 0.00002 -0.00511 0.00603 -0.00021 3.81640 Y13 -4.85619 -0.00007 -0.00228 0.03080 0.01851 -4.83768 Z13 3.54025 0.00018 0.00065 -0.01621 -0.00807 3.53218 X14 6.84223 -0.00007 -0.00149 -0.00632 -0.00589 6.83634 Y14 -2.25483 0.00002 -0.00289 0.02976 0.01485 -2.23998 Z14 1.11826 -0.00001 0.00403 -0.03402 -0.02086 1.09740 X15 5.46757 0.00002 0.00301 -0.02932 -0.01987 5.44770 Y15 -0.11059 0.00008 -0.00081 0.04161 0.02665 -0.08394 Z15 -2.79295 -0.00011 0.00335 -0.02097 -0.01128 -2.80422 X16 1.07676 0.00002 0.00392 -0.03823 -0.02637 1.05039 Y16 -0.59332 0.00002 0.00187 0.05135 0.03894 -0.55438 Z16 -4.30017 -0.00016 -0.00067 0.00673 0.00800 -4.29217 X17 -1.94641 0.00004 0.00038 -0.02779 -0.02251 -1.96892 Y17 -3.21471 -0.00001 0.00230 0.05556 0.04558 -3.16913 Z17 -1.88280 0.00001 -0.00414 0.02683 0.02299 -1.85980 X18 -0.58410 -0.00004 -0.00422 -0.00526 -0.00911 -0.59321 Y18 -5.32245 -0.00008 0.00041 0.04530 0.03557 -5.28688 Z18 2.04290 0.00012 -0.00342 0.01474 0.01438 2.05728 X19 -7.25693 -0.00006 0.00183 -0.01892 -0.01386 -7.27079 Y19 0.42138 0.00007 -0.00201 -0.01243 -0.02450 0.39688 Z19 0.30962 0.00020 0.00194 -0.01511 -0.02068 0.28895 X20 -4.95705 -0.00009 0.00651 0.01019 0.01653 -4.94051 Y20 0.65098 -0.00000 -0.00395 0.02276 0.01031 0.66129 Z20 3.56434 -0.00018 -0.00078 -0.03721 -0.04317 3.52117 X21 -10.38436 0.00022 0.00050 -0.03569 -0.03147 -10.41583 Y21 2.86986 -0.00007 -0.00290 -0.03237 -0.04481 2.82505 Z21 0.23366 -0.00003 0.00822 -0.00340 -0.00751 0.22616 X22 0.95822 -0.00010 -0.00298 0.03309 0.03810 0.99632 Y22 5.99262 -0.00002 -0.00054 -0.09625 -0.11046 5.88217 Z22 -3.29442 0.00020 -0.00222 0.02609 0.02184 -3.27258 X23 -4.15455 0.00019 -0.00267 0.03408 0.03499 -4.11956 Y23 7.58643 -0.00038 0.00227 -0.02210 -0.02992 7.55651 Z23 1.15662 -0.00040 -0.00426 -0.00697 -0.01973 1.13690 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.110456 0.001800 NO RMS Displacement 0.031101 0.001200 NO Predicted change in Energy=-2.695309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.294942 2.815667 -0.826509 2 17 0 -4.110073 -1.717322 -0.646248 3 17 0 -2.413040 1.139788 -1.578405 4 17 0 0.653750 1.400041 1.769209 5 6 0 2.146409 1.956788 1.447035 6 7 0 3.204102 2.352425 1.230671 7 6 0 1.698663 -2.064272 0.962231 8 6 0 2.596976 -1.292306 0.237840 9 6 0 2.184326 -0.651005 -0.922845 10 6 0 0.874556 -0.787601 -1.362555 11 6 0 -0.022403 -1.562295 -0.639424 12 6 0 0.388180 -2.198409 0.524134 13 1 0 2.019552 -2.559991 1.869148 14 1 0 3.617634 -1.185349 0.580719 15 1 0 2.882799 -0.044418 -1.483932 16 1 0 0.555843 -0.293367 -2.271320 17 1 0 -1.041907 -1.677032 -0.984164 18 1 0 -0.313915 -2.797695 1.088667 19 13 0 -3.847534 0.210022 0.152903 20 17 0 -2.614407 0.349942 1.863322 21 17 0 -5.511818 1.494950 0.119677 22 17 0 0.527231 3.112710 -1.731775 23 17 0 -2.179980 3.998732 0.601621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.339049 0.000000 3 Cl 2.150362 3.451365 0.000000 4 Cl 3.541066 6.184368 4.547466 0.000000 5 C 4.213024 7.551456 5.532571 1.625359 0.000000 6 N 4.968700 8.578043 6.396380 2.775131 1.149807 7 C 5.997922 6.037301 5.798874 3.707361 4.074854 8 C 5.758064 6.778404 5.857823 3.656494 3.495965 9 C 4.912474 6.390071 4.977195 3.714379 3.523968 10 C 4.240001 5.120939 3.817029 3.826549 4.128326 11 C 4.562993 4.090615 3.728014 3.877388 4.630443 12 C 5.458763 4.672850 4.838499 3.817012 4.605298 13 H 6.866595 6.679043 6.724720 4.190138 4.538233 14 H 6.490133 7.842570 6.814478 4.108693 3.576036 15 H 5.105468 7.238825 5.427447 4.199767 3.624591 16 H 3.896020 5.141914 3.368729 4.382133 4.628094 17 H 4.502579 3.086981 3.188668 4.463709 5.411167 18 H 6.011667 4.311375 5.198401 4.361250 5.365326 19 Al 3.776819 2.102909 2.433037 4.928504 6.375996 20 Cl 3.880203 3.578903 3.536932 3.434008 5.041886 21 Cl 4.519026 3.587509 3.551343 6.383117 7.786116 22 Cl 2.056224 6.783227 3.544169 3.899504 3.750030 23 Cl 2.054870 6.160821 3.602830 4.018268 4.858179 6 7 8 9 10 6 N 0.000000 7 C 4.673930 0.000000 8 C 3.826013 1.388395 0.000000 9 C 3.833819 2.405557 1.388790 0.000000 10 C 4.691627 2.777349 2.404728 1.388344 0.000000 11 C 5.406720 2.404028 2.775542 2.404253 1.388382 12 C 5.398027 1.388267 2.404530 2.777472 2.405522 13 H 5.093392 1.082222 2.145136 3.386237 3.859570 14 H 3.620676 2.144879 1.082012 2.144902 3.385114 15 H 3.635541 3.386104 2.145558 1.081957 2.144782 16 H 5.126152 3.859792 3.385260 2.144352 1.082451 17 H 6.258643 3.383657 3.857820 3.386011 2.146415 18 H 6.238617 2.145778 3.385762 3.859490 3.385473 19 Al 7.448291 6.048779 6.617848 6.187240 5.058657 20 Cl 6.185889 5.024238 5.700673 5.638480 4.886016 21 Cl 8.828183 8.085110 8.575272 8.057456 6.942105 22 Cl 4.064450 5.952400 5.250466 4.191167 3.933114 23 Cl 5.665189 7.206520 7.137697 6.556769 6.008092 11 12 13 14 15 11 C 0.000000 12 C 1.388196 0.000000 13 H 3.384954 2.145035 0.000000 14 H 3.857553 3.385095 2.470537 0.000000 15 H 3.384870 3.859421 4.279772 2.470727 0.000000 16 H 2.146540 3.387014 4.942014 4.278356 2.469145 17 H 1.082312 2.142884 4.277095 4.939832 4.280013 18 H 2.144176 1.082025 2.471987 4.279573 4.941435 19 Al 4.289583 4.886679 6.711272 7.606499 6.931187 20 Cl 4.079078 4.159693 5.471866 6.545267 6.448170 21 Cl 6.329033 6.972408 8.730677 9.525936 8.683939 22 Cl 4.832287 5.772040 6.882819 5.776810 3.946844 23 Cl 6.092648 6.708652 7.890472 7.777369 6.806491 16 17 18 19 20 16 H 0.000000 17 H 2.474693 0.000000 18 H 4.279913 2.466270 0.000000 19 Al 5.051732 3.567273 4.733760 0.000000 20 Cl 5.249723 3.832696 3.974918 2.113223 0.000000 21 Cl 6.762503 5.591067 6.810576 2.102851 3.570200 22 Cl 3.448664 5.095364 6.602674 5.578188 5.516112 23 Cl 5.844709 6.002018 7.064760 4.163702 3.885136 21 22 23 21 Cl 0.000000 22 Cl 6.520362 0.000000 23 Cl 4.195514 3.682222 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.204919 -1.968082 -0.787200 2 17 0 2.821181 2.682457 -0.605257 3 17 0 1.296740 -0.271963 -1.532295 4 17 0 -1.946027 -0.552268 1.643448 5 6 0 -3.394024 -1.181260 1.256838 6 7 0 -4.420716 -1.627703 0.994828 7 6 0 -3.080235 2.837266 0.658990 8 6 0 -3.903437 2.005284 -0.087859 9 6 0 -3.398877 1.344669 -1.200398 10 6 0 -2.072345 1.521798 -1.569770 11 6 0 -1.250528 2.356407 -0.824349 12 6 0 -1.752986 3.012021 0.291354 13 1 0 -3.472728 3.348147 1.528562 14 1 0 -4.937152 1.866749 0.200226 15 1 0 -4.038820 0.691496 -1.778732 16 1 0 -1.681974 1.012248 -2.441360 17 1 0 -0.218169 2.502601 -1.114626 18 1 0 -1.109338 3.658166 0.873584 19 13 0 2.590121 0.772640 0.244117 20 17 0 1.266529 0.636486 1.885847 21 17 0 4.303625 -0.441749 0.349687 22 17 0 -1.548376 -2.370406 -1.783267 23 17 0 1.052343 -3.066195 0.728883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2574276 0.1649712 0.1302883 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2478.4521020816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2478.4304317481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26244 LenP2D= 57807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.41D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.003284 0.002035 0.005476 Ang= -0.77 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 752 370. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2186 102. Error on total polarization charges = 0.01925 SCF Done: E(RwB97XD) = -4031.88275022 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78593-101.75281-101.71416-101.71398-101.69007 Alpha occ. eigenvalues -- -101.68583-101.68440 -56.28809 -56.25106 -14.46684 Alpha occ. eigenvalues -- -10.39456 -10.29256 -10.29209 -10.29206 -10.29162 Alpha occ. eigenvalues -- -10.29138 -10.29110 -9.66952 -9.64044 -9.60130 Alpha occ. eigenvalues -- -9.60111 -9.57756 -9.57333 -9.57188 -7.41712 Alpha occ. eigenvalues -- -7.40698 -7.40655 -7.38313 -7.38066 -7.37905 Alpha occ. eigenvalues -- -7.34452 -7.34432 -7.34071 -7.34057 -7.34026 Alpha occ. eigenvalues -- -7.34003 -7.32042 -7.31716 -7.31671 -7.31625 Alpha occ. eigenvalues -- -7.31482 -7.31277 -7.31256 -7.31130 -7.31111 Alpha occ. eigenvalues -- -4.35600 -4.31815 -2.89851 -2.89418 -2.89275 Alpha occ. eigenvalues -- -2.85966 -2.85646 -2.85626 -1.07234 -1.01277 Alpha occ. eigenvalues -- -0.98527 -0.96480 -0.94628 -0.93742 -0.92599 Alpha occ. eigenvalues -- -0.91160 -0.90865 -0.85206 -0.85188 -0.70201 Alpha occ. eigenvalues -- -0.70187 -0.67146 -0.62149 -0.58916 -0.55640 Alpha occ. eigenvalues -- -0.55169 -0.54059 -0.53965 -0.53771 -0.51607 Alpha occ. eigenvalues -- -0.51404 -0.51129 -0.50794 -0.49555 -0.49353 Alpha occ. eigenvalues -- -0.48364 -0.47197 -0.46828 -0.46524 -0.45221 Alpha occ. eigenvalues -- -0.45104 -0.44263 -0.43534 -0.43149 -0.42878 Alpha occ. eigenvalues -- -0.42815 -0.42527 -0.42497 -0.42297 -0.42242 Alpha occ. eigenvalues -- -0.41459 -0.41170 -0.40118 -0.33925 -0.33864 Alpha virt. eigenvalues -- 0.00110 0.01312 0.04632 0.04884 0.05679 Alpha virt. eigenvalues -- 0.06668 0.07541 0.07750 0.08723 0.10173 Alpha virt. eigenvalues -- 0.10576 0.12149 0.12505 0.14106 0.14907 Alpha virt. eigenvalues -- 0.15364 0.15657 0.17191 0.17281 0.17861 Alpha virt. eigenvalues -- 0.18743 0.19027 0.19404 0.20048 0.20429 Alpha virt. eigenvalues -- 0.21196 0.21729 0.22572 0.22713 0.23745 Alpha virt. eigenvalues -- 0.24115 0.24771 0.25974 0.26167 0.27051 Alpha virt. eigenvalues -- 0.27772 0.27981 0.28688 0.28839 0.29417 Alpha virt. eigenvalues -- 0.29611 0.30115 0.30322 0.30785 0.30912 Alpha virt. eigenvalues -- 0.31309 0.31708 0.32501 0.33440 0.33765 Alpha virt. eigenvalues -- 0.34198 0.34720 0.34822 0.36376 0.37990 Alpha virt. eigenvalues -- 0.38730 0.39006 0.39558 0.39686 0.40348 Alpha virt. eigenvalues -- 0.40686 0.40963 0.41503 0.41805 0.42116 Alpha virt. eigenvalues -- 0.42346 0.42615 0.42980 0.43572 0.44409 Alpha virt. eigenvalues -- 0.44894 0.45638 0.46159 0.46688 0.46918 Alpha virt. eigenvalues -- 0.48292 0.48481 0.48749 0.49144 0.49514 Alpha virt. eigenvalues -- 0.49773 0.50131 0.50796 0.51169 0.51273 Alpha virt. eigenvalues -- 0.51980 0.52253 0.52515 0.52818 0.53523 Alpha virt. eigenvalues -- 0.53780 0.53896 0.54605 0.54907 0.56274 Alpha virt. eigenvalues -- 0.56688 0.57050 0.57212 0.57658 0.58065 Alpha virt. eigenvalues -- 0.58263 0.58966 0.59577 0.60065 0.60904 Alpha virt. eigenvalues -- 0.61138 0.61956 0.62215 0.62536 0.63586 Alpha virt. eigenvalues -- 0.64418 0.64968 0.66046 0.66400 0.67437 Alpha virt. eigenvalues -- 0.67693 0.68048 0.68583 0.69609 0.70699 Alpha virt. eigenvalues -- 0.71120 0.71486 0.72514 0.72814 0.73598 Alpha virt. eigenvalues -- 0.74155 0.75156 0.75682 0.76075 0.76421 Alpha virt. eigenvalues -- 0.77528 0.78281 0.78759 0.79655 0.81337 Alpha virt. eigenvalues -- 0.81440 0.82213 0.82735 0.83305 0.83479 Alpha virt. eigenvalues -- 0.84076 0.84831 0.85618 0.86148 0.87328 Alpha virt. eigenvalues -- 0.87467 0.88047 0.88671 0.89343 0.90207 Alpha virt. eigenvalues -- 0.90805 0.91037 0.92523 0.93467 0.94353 Alpha virt. eigenvalues -- 0.95337 0.96519 0.97816 0.98750 1.00976 Alpha virt. eigenvalues -- 1.02385 1.03511 1.04028 1.04665 1.05083 Alpha virt. eigenvalues -- 1.06309 1.06720 1.08578 1.08937 1.09855 Alpha virt. eigenvalues -- 1.10103 1.10728 1.12148 1.12412 1.13009 Alpha virt. eigenvalues -- 1.13528 1.14124 1.15436 1.16424 1.17113 Alpha virt. eigenvalues -- 1.17145 1.17876 1.18118 1.18218 1.18392 Alpha virt. eigenvalues -- 1.18862 1.19233 1.19697 1.20056 1.21161 Alpha virt. eigenvalues -- 1.21661 1.23715 1.25422 1.25714 1.26924 Alpha virt. eigenvalues -- 1.27736 1.27963 1.28682 1.29511 1.30835 Alpha virt. eigenvalues -- 1.32233 1.32714 1.34112 1.35030 1.35561 Alpha virt. eigenvalues -- 1.37977 1.38359 1.40021 1.41786 1.43404 Alpha virt. eigenvalues -- 1.43873 1.44937 1.46140 1.48401 1.49706 Alpha virt. eigenvalues -- 1.52311 1.55679 1.56028 1.57954 1.59188 Alpha virt. eigenvalues -- 1.62266 1.64250 1.65685 1.66404 1.66940 Alpha virt. eigenvalues -- 1.68529 1.69073 1.69947 1.71360 1.72276 Alpha virt. eigenvalues -- 1.76074 1.78146 1.79373 1.81397 1.81869 Alpha virt. eigenvalues -- 1.83021 1.83314 1.83557 1.84158 1.84277 Alpha virt. eigenvalues -- 1.85102 1.85413 1.86379 1.86955 1.87101 Alpha virt. eigenvalues -- 1.87446 1.87857 1.88462 1.88698 1.89631 Alpha virt. eigenvalues -- 1.89999 1.90233 1.91133 1.91871 1.92198 Alpha virt. eigenvalues -- 1.92614 1.92978 1.94160 1.95046 1.95457 Alpha virt. eigenvalues -- 1.96138 1.96702 1.96821 1.97888 1.98605 Alpha virt. eigenvalues -- 1.98893 1.99665 2.00359 2.01084 2.01974 Alpha virt. eigenvalues -- 2.02476 2.02699 2.03264 2.04480 2.05257 Alpha virt. eigenvalues -- 2.05603 2.06538 2.07252 2.08205 2.08514 Alpha virt. eigenvalues -- 2.09051 2.09684 2.10157 2.11826 2.12003 Alpha virt. eigenvalues -- 2.12585 2.12895 2.13544 2.13792 2.14169 Alpha virt. eigenvalues -- 2.14424 2.14767 2.14902 2.15205 2.15615 Alpha virt. eigenvalues -- 2.16732 2.16840 2.17049 2.17142 2.17410 Alpha virt. eigenvalues -- 2.17664 2.17897 2.18402 2.18692 2.18863 Alpha virt. eigenvalues -- 2.19924 2.20392 2.20835 2.21256 2.25019 Alpha virt. eigenvalues -- 2.25890 2.27258 2.29083 2.29365 2.30443 Alpha virt. eigenvalues -- 2.30914 2.31545 2.32067 2.32727 2.32918 Alpha virt. eigenvalues -- 2.33123 2.33867 2.34631 2.36008 2.36421 Alpha virt. eigenvalues -- 2.36629 2.36934 2.37312 2.37578 2.37812 Alpha virt. eigenvalues -- 2.38702 2.39216 2.39699 2.40444 2.40791 Alpha virt. eigenvalues -- 2.41615 2.42510 2.43621 2.44224 2.44740 Alpha virt. eigenvalues -- 2.45987 2.46167 2.46598 2.47430 2.47995 Alpha virt. eigenvalues -- 2.48506 2.50277 2.50466 2.51585 2.51846 Alpha virt. eigenvalues -- 2.52383 2.54021 2.57148 2.58815 2.59553 Alpha virt. eigenvalues -- 2.60036 2.60894 2.62122 2.62691 2.66997 Alpha virt. eigenvalues -- 2.67701 2.69505 2.70497 2.71084 2.71394 Alpha virt. eigenvalues -- 2.73785 2.73902 2.77893 2.78447 2.79184 Alpha virt. eigenvalues -- 2.82861 2.83317 2.83772 2.84898 2.85295 Alpha virt. eigenvalues -- 2.86317 2.88287 2.90175 2.90647 2.91296 Alpha virt. eigenvalues -- 2.91934 2.92134 2.94658 2.95920 2.97841 Alpha virt. eigenvalues -- 2.97987 3.00558 3.01043 3.01633 3.05861 Alpha virt. eigenvalues -- 3.05965 3.06420 3.08080 3.10070 3.10579 Alpha virt. eigenvalues -- 3.13549 3.13875 3.14561 3.14793 3.14854 Alpha virt. eigenvalues -- 3.15153 3.15600 3.16809 3.21391 3.21533 Alpha virt. eigenvalues -- 3.22833 3.24213 3.25009 3.26998 3.27908 Alpha virt. eigenvalues -- 3.29967 3.31069 3.31797 3.32102 3.34985 Alpha virt. eigenvalues -- 3.36118 3.38186 3.38821 3.39797 3.39954 Alpha virt. eigenvalues -- 3.40129 3.40591 3.41305 3.42131 3.44170 Alpha virt. eigenvalues -- 3.49489 3.49649 3.49896 3.50425 3.53777 Alpha virt. eigenvalues -- 3.59573 3.59633 3.63452 3.64167 3.65934 Alpha virt. eigenvalues -- 3.68259 3.69776 3.71069 3.71360 3.77089 Alpha virt. eigenvalues -- 3.77121 3.80730 3.84907 3.85152 3.85598 Alpha virt. eigenvalues -- 3.85957 3.86361 3.86530 3.86678 3.89296 Alpha virt. eigenvalues -- 3.90299 3.91609 3.92651 3.94151 3.96268 Alpha virt. eigenvalues -- 3.96695 3.97155 3.98598 3.99847 4.00871 Alpha virt. eigenvalues -- 4.03225 4.03251 4.03878 4.07415 4.07783 Alpha virt. eigenvalues -- 4.15617 4.18890 4.19534 4.23834 4.24479 Alpha virt. eigenvalues -- 4.25416 4.29959 4.32217 4.32482 4.33258 Alpha virt. eigenvalues -- 4.36109 4.36329 4.40468 4.40699 4.40915 Alpha virt. eigenvalues -- 4.41458 4.41611 4.51141 4.55240 4.55541 Alpha virt. eigenvalues -- 4.57531 4.57634 4.63809 4.67511 4.67840 Alpha virt. eigenvalues -- 4.69050 4.74040 4.74658 4.75442 4.76469 Alpha virt. eigenvalues -- 4.81338 4.84925 4.85409 4.85924 4.86656 Alpha virt. eigenvalues -- 4.86909 4.90995 4.96511 5.07839 5.08324 Alpha virt. eigenvalues -- 5.11144 5.11915 5.14865 5.22362 5.23107 Alpha virt. eigenvalues -- 5.30483 5.31027 5.31757 5.44775 5.45433 Alpha virt. eigenvalues -- 5.52381 5.53649 5.55524 5.63620 5.64215 Alpha virt. eigenvalues -- 5.65852 5.66945 5.68191 5.87443 5.87503 Alpha virt. eigenvalues -- 5.92007 5.94613 6.26520 6.26720 6.32135 Alpha virt. eigenvalues -- 6.89737 7.89325 7.97773 8.09020 8.11865 Alpha virt. eigenvalues -- 8.12395 8.12759 8.14009 8.14487 8.14649 Alpha virt. eigenvalues -- 8.15700 8.16166 8.16253 8.17708 8.18188 Alpha virt. eigenvalues -- 8.18980 8.19684 8.20319 8.21263 8.22012 Alpha virt. eigenvalues -- 8.23087 8.23539 8.24512 8.25132 8.25858 Alpha virt. eigenvalues -- 8.27136 8.27781 8.29426 8.29681 8.30004 Alpha virt. eigenvalues -- 8.30622 8.31715 8.33350 8.33753 8.35571 Alpha virt. eigenvalues -- 8.37400 8.43013 8.47253 9.25242 9.47810 Alpha virt. eigenvalues -- 9.50132 9.52747 9.54538 9.56183 10.80591 Alpha virt. eigenvalues -- 10.82268 10.83470 10.85481 10.86576 10.87802 Alpha virt. eigenvalues -- 10.88620 10.88738 10.89109 10.89420 10.91490 Alpha virt. eigenvalues -- 10.93233 10.95897 11.00261 11.13308 11.16721 Alpha virt. eigenvalues -- 11.22934 11.25556 11.26608 11.26939 11.45245 Alpha virt. eigenvalues -- 22.55499 22.70685 23.28471 23.29094 23.39291 Alpha virt. eigenvalues -- 23.40046 24.25884 24.96420 25.01049 25.02385 Alpha virt. eigenvalues -- 25.07903 25.26647 25.47674 26.62836 32.25543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972684 -0.000517 0.364904 0.030609 -0.000599 -0.000440 2 Cl -0.000517 16.833520 -0.015265 -0.000000 -0.000000 -0.000000 3 Cl 0.364904 -0.015265 16.607116 -0.000234 0.000056 -0.000000 4 Cl 0.030609 -0.000000 -0.000234 16.528857 0.385503 -0.050242 5 C -0.000599 -0.000000 0.000056 0.385503 4.787807 0.854526 6 N -0.000440 -0.000000 -0.000000 -0.050242 0.854526 6.269676 7 C 0.000063 0.000098 -0.000120 0.000950 -0.002199 -0.000407 8 C -0.000479 -0.000002 0.000115 -0.002298 0.003090 -0.001759 9 C -0.000007 0.000002 -0.000797 -0.000376 0.002076 -0.001613 10 C 0.004087 -0.000215 -0.001779 -0.001994 -0.001431 -0.000363 11 C 0.000682 -0.008809 -0.002339 0.000018 -0.000277 0.000055 12 C -0.000224 0.000887 0.001177 -0.004357 0.000240 0.000066 13 H 0.000005 -0.000001 -0.000000 0.000057 -0.000048 -0.000008 14 H -0.000001 -0.000000 0.000001 -0.000181 0.000512 0.000778 15 H 0.000103 0.000000 0.000002 -0.000197 0.000573 0.000764 16 H 0.000050 -0.000017 -0.000115 -0.000018 -0.000115 -0.000009 17 H -0.000501 0.009415 -0.001881 -0.000051 -0.000007 -0.000000 18 H -0.000004 0.000911 0.000033 -0.000232 0.000004 0.000001 19 Al 0.006735 0.465704 0.187217 -0.000574 0.000055 0.000000 20 Cl 0.014872 -0.015495 -0.017054 -0.000752 0.000286 -0.000005 21 Cl 0.001910 -0.015371 -0.014828 0.000002 0.000000 -0.000000 22 Cl 0.502480 -0.000001 -0.012877 -0.003926 0.002426 -0.000721 23 Cl 0.505377 -0.000008 -0.012777 -0.002484 0.000318 0.000012 7 8 9 10 11 12 1 Al 0.000063 -0.000479 -0.000007 0.004087 0.000682 -0.000224 2 Cl 0.000098 -0.000002 0.000002 -0.000215 -0.008809 0.000887 3 Cl -0.000120 0.000115 -0.000797 -0.001779 -0.002339 0.001177 4 Cl 0.000950 -0.002298 -0.000376 -0.001994 0.000018 -0.004357 5 C -0.002199 0.003090 0.002076 -0.001431 -0.000277 0.000240 6 N -0.000407 -0.001759 -0.001613 -0.000363 0.000055 0.000066 7 C 4.951354 0.431556 -0.042379 -0.039776 -0.032705 0.458680 8 C 0.431556 5.051402 0.409427 -0.018339 -0.054623 -0.026267 9 C -0.042379 0.409427 5.023536 0.408452 -0.025449 -0.031690 10 C -0.039776 -0.018339 0.408452 5.080491 0.403786 -0.026465 11 C -0.032705 -0.054623 -0.025449 0.403786 5.030404 0.444534 12 C 0.458680 -0.026267 -0.031690 -0.026465 0.444534 4.959416 13 H 0.448019 -0.041283 0.008225 -0.003243 0.009291 -0.041436 14 H -0.040213 0.453831 -0.046357 0.009427 -0.003495 0.008737 15 H 0.008509 -0.043426 0.454142 -0.043844 0.009444 -0.003243 16 H -0.001396 0.005161 -0.026066 0.434015 -0.035722 0.004425 17 H 0.002968 -0.000911 0.003319 -0.032819 0.419922 -0.025120 18 H -0.035584 0.008037 -0.003020 0.009064 -0.043835 0.445081 19 Al -0.000110 0.000024 -0.000097 -0.000198 0.001754 0.000786 20 Cl -0.000576 0.000034 0.000032 -0.000848 0.000435 0.000409 21 Cl -0.000001 0.000000 -0.000000 0.000009 -0.000034 0.000001 22 Cl 0.000160 -0.000740 -0.000860 -0.002812 0.000007 -0.000108 23 Cl 0.000002 0.000000 0.000007 -0.000054 0.000001 0.000002 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000103 0.000050 -0.000501 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000017 0.009415 0.000911 3 Cl -0.000000 0.000001 0.000002 -0.000115 -0.001881 0.000033 4 Cl 0.000057 -0.000181 -0.000197 -0.000018 -0.000051 -0.000232 5 C -0.000048 0.000512 0.000573 -0.000115 -0.000007 0.000004 6 N -0.000008 0.000778 0.000764 -0.000009 -0.000000 0.000001 7 C 0.448019 -0.040213 0.008509 -0.001396 0.002968 -0.035584 8 C -0.041283 0.453831 -0.043426 0.005161 -0.000911 0.008037 9 C 0.008225 -0.046357 0.454142 -0.026066 0.003319 -0.003020 10 C -0.003243 0.009427 -0.043844 0.434015 -0.032819 0.009064 11 C 0.009291 -0.003495 0.009444 -0.035722 0.419922 -0.043835 12 C -0.041436 0.008737 -0.003243 0.004425 -0.025120 0.445081 13 H 0.488073 -0.004521 -0.000100 0.000033 -0.000130 -0.004458 14 H -0.004521 0.483478 -0.004464 -0.000115 0.000040 -0.000111 15 H -0.000100 -0.004464 0.484218 -0.003564 -0.000144 0.000025 16 H 0.000033 -0.000115 -0.003564 0.472288 -0.002492 -0.000092 17 H -0.000130 0.000040 -0.000144 -0.002492 0.485418 -0.004515 18 H -0.004458 -0.000111 0.000025 -0.000092 -0.004515 0.490114 19 Al -0.000007 0.000001 -0.000003 -0.000005 0.001208 0.000369 20 Cl -0.000018 0.000000 0.000000 -0.000006 -0.001590 0.000913 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000001 -0.000000 22 Cl 0.000001 -0.000009 0.001148 0.001222 -0.000044 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000004 0.000002 0.000000 19 20 21 22 23 1 Al 0.006735 0.014872 0.001910 0.502480 0.505377 2 Cl 0.465704 -0.015495 -0.015371 -0.000001 -0.000008 3 Cl 0.187217 -0.017054 -0.014828 -0.012877 -0.012777 4 Cl -0.000574 -0.000752 0.000002 -0.003926 -0.002484 5 C 0.000055 0.000286 0.000000 0.002426 0.000318 6 N 0.000000 -0.000005 -0.000000 -0.000721 0.000012 7 C -0.000110 -0.000576 -0.000001 0.000160 0.000002 8 C 0.000024 0.000034 0.000000 -0.000740 0.000000 9 C -0.000097 0.000032 -0.000000 -0.000860 0.000007 10 C -0.000198 -0.000848 0.000009 -0.002812 -0.000054 11 C 0.001754 0.000435 -0.000034 0.000007 0.000001 12 C 0.000786 0.000409 0.000001 -0.000108 0.000002 13 H -0.000007 -0.000018 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000009 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001148 0.000001 16 H -0.000005 -0.000006 0.000001 0.001222 -0.000004 17 H 0.001208 -0.001590 0.000001 -0.000044 0.000002 18 H 0.000369 0.000913 -0.000000 -0.000000 0.000000 19 Al 10.898553 0.439684 0.470493 0.000027 0.003313 20 Cl 0.439684 16.870935 -0.015823 -0.000034 -0.005029 21 Cl 0.470493 -0.015823 16.832674 -0.000003 -0.001054 22 Cl 0.000027 -0.000034 -0.000003 16.666678 -0.011467 23 Cl 0.003313 -0.005029 -0.001054 -0.011467 16.660010 Mulliken charges: 1 1 Al 0.598213 2 Cl -0.254837 3 Cl -0.080554 4 Cl 0.121922 5 C -0.032796 6 N -0.070312 7 C -0.106894 8 C -0.172549 9 C -0.130505 10 C -0.175150 11 C -0.113044 12 C -0.165531 13 H 0.141551 14 H 0.142664 15 H 0.140055 16 H 0.152542 17 H 0.147914 18 H 0.137299 19 Al 0.525071 20 Cl -0.270371 21 Cl -0.257975 22 Cl -0.140544 23 Cl -0.136168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.598213 2 Cl -0.254837 3 Cl -0.080554 4 Cl 0.121922 5 C -0.032796 6 N -0.070312 7 C 0.034657 8 C -0.029885 9 C 0.009550 10 C -0.022609 11 C 0.034870 12 C -0.028232 19 Al 0.525071 20 Cl -0.270371 21 Cl -0.257975 22 Cl -0.140544 23 Cl -0.136168 Electronic spatial extent (au): = 8372.6189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6296 Y= -2.0635 Z= -2.0896 Tot= 3.0035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.8198 YY= -163.3851 ZZ= -152.9899 XY= -12.3651 XZ= -4.8564 YZ= 9.8162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.7549 YY= 5.6799 ZZ= 16.0751 XY= -12.3651 XZ= -4.8564 YZ= 9.8162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.4032 YYY= -43.0077 ZZZ= -2.7298 XYY= 24.2859 XXY= 33.9964 XXZ= -8.9353 XZZ= 2.4720 YZZ= -15.1919 YYZ= 9.3032 XYZ= -8.9940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6907.5010 YYYY= -3541.8109 ZZZZ= -1451.2547 XXXY= -241.4484 XXXZ= 65.0922 YYYX= -20.3666 YYYZ= 105.4081 ZZZX= -32.9073 ZZZY= 22.1993 XXYY= -1761.9224 XXZZ= -1263.8437 YYZZ= -810.5632 XXYZ= 109.3371 YYXZ= -42.0576 ZZXY= -0.3947 N-N= 2.478430431748D+03 E-N=-1.452968815011D+04 KE= 4.024821000730D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26244 LenP2D= 57807. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000387450 0.000403783 0.000262904 2 17 0.000002700 0.000148601 0.000092913 3 17 -0.000307773 -0.000200728 -0.000273100 4 17 0.000972103 0.000329591 -0.000045566 5 6 0.000368732 0.000169347 0.000104182 6 7 -0.001437974 -0.000449027 0.000013990 7 6 -0.000059304 -0.000082731 0.000030528 8 6 0.000004394 0.000202826 -0.000202551 9 6 0.000058754 -0.000176593 0.000178375 10 6 -0.000042774 0.000011600 -0.000056199 11 6 -0.000046545 -0.000111626 0.000134766 12 6 0.000003266 0.000128178 -0.000126442 13 1 0.000000579 0.000072049 -0.000082697 14 1 0.000044338 0.000030196 -0.000013584 15 1 0.000051977 0.000026130 -0.000022842 16 1 0.000018542 -0.000088291 0.000063125 17 1 -0.000007780 -0.000058118 0.000017631 18 1 -0.000031897 -0.000031473 0.000006094 19 13 0.000011616 0.000283536 0.000185790 20 17 -0.000241029 -0.000021024 -0.000380206 21 17 0.000433388 -0.000261248 -0.000007567 22 17 -0.000300564 -0.000051808 0.000342749 23 17 0.000117801 -0.000273172 -0.000222294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437974 RMS 0.000277495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 26 27 DE= -2.83D-05 DEPred=-2.70D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.7478D-01 7.7504D-01 Trust test= 1.05D+00 RLast= 2.58D-01 DXMaxT set to 5.75D-01 ITU= 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 ITU= -1 0 1 0 -1 1 0 Eigenvalues --- 0.00015 0.00029 0.00040 0.00046 0.00073 Eigenvalues --- 0.00128 0.00158 0.00224 0.00231 0.00275 Eigenvalues --- 0.00488 0.00709 0.00817 0.01578 0.01585 Eigenvalues --- 0.01640 0.02374 0.02766 0.03250 0.03380 Eigenvalues --- 0.04589 0.05346 0.06473 0.06778 0.06780 Eigenvalues --- 0.06892 0.07047 0.07080 0.07105 0.07619 Eigenvalues --- 0.09517 0.09522 0.09539 0.10486 0.12685 Eigenvalues --- 0.12751 0.16268 0.18242 0.20388 0.23042 Eigenvalues --- 0.26797 0.29747 0.29762 0.30984 0.33727 Eigenvalues --- 0.42436 0.43288 0.43543 0.58734 0.58960 Eigenvalues --- 0.64403 0.66101 0.67266 0.67320 0.76285 Eigenvalues --- 0.99244 1.07742 1.21597 1.21678 1.46730 Eigenvalues --- 1.57564 1.57609 2.90189 RFO step: Lambda=-2.13771695D-04 EMin= 1.50790895D-04 Quartic linear search produced a step of 2.00000. B after Tr= -0.002579 -0.006437 -0.002542 Rot= 0.999998 -0.000228 0.001894 -0.000172 Ang= -0.22 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.44709 0.00039 0.03005 -0.05473 -0.02298 -2.47007 Y1 5.32084 0.00040 -0.12538 -0.04076 -0.17270 5.14814 Z1 -1.56188 0.00026 -0.00837 -0.02561 -0.04353 -1.60540 X2 -7.76691 0.00000 0.01293 -0.03302 -0.01679 -7.78371 Y2 -3.24527 0.00015 -0.06675 -0.00588 -0.08117 -3.32644 Z2 -1.22123 0.00009 -0.01230 0.00037 -0.04546 -1.26670 X3 -4.55999 -0.00031 -0.09463 -0.08850 -0.17444 -4.73443 Y3 2.15389 -0.00020 -0.00857 0.00829 -0.00690 2.14699 Z3 -2.98275 -0.00027 -0.09076 -0.08791 -0.19817 -3.18093 X4 1.23541 0.00097 0.08010 0.15355 0.21663 1.45204 Y4 2.64569 0.00033 0.03623 -0.01951 0.00916 2.65485 Z4 3.34332 -0.00005 0.13616 0.09075 0.23112 3.57444 X5 4.05612 0.00037 0.10147 0.12846 0.21508 4.27120 Y5 3.69779 0.00017 -0.04995 0.01897 -0.03727 3.66052 Z5 2.73450 0.00010 0.06998 0.09467 0.17999 2.91449 X6 6.05487 -0.00144 0.11629 0.11775 0.22060 6.27547 Y6 4.44544 -0.00045 -0.10420 0.03100 -0.07860 4.36684 Z6 2.32563 0.00001 0.02466 0.10693 0.15484 2.48047 X7 3.21001 -0.00006 -0.01210 0.04698 0.02685 3.23686 Y7 -3.90091 -0.00008 0.04589 0.01096 0.05072 -3.85019 Z7 1.81835 0.00003 -0.00899 -0.02768 -0.02869 1.78966 X8 4.90757 0.00000 -0.01844 0.02705 0.00549 4.91306 Y8 -2.44210 0.00020 0.04113 -0.01022 0.02600 -2.41610 Z8 0.44945 -0.00020 -0.02372 -0.07294 -0.08168 0.36777 X9 4.12778 0.00006 -0.03407 -0.02393 -0.05338 4.07440 Y9 -1.23022 -0.00018 0.05576 -0.00293 0.04861 -1.18161 Z9 -1.74392 0.00018 -0.01236 -0.04655 -0.04656 -1.79048 X10 1.65267 -0.00004 -0.04338 -0.05536 -0.09124 1.56143 Y10 -1.48835 0.00001 0.07208 0.02951 0.09684 -1.39151 Z10 -2.57486 -0.00006 0.01108 0.02591 0.03972 -2.53513 X11 -0.04234 -0.00005 -0.03708 -0.03559 -0.07007 -0.11240 Y11 -2.95231 -0.00011 0.07779 0.05209 0.12391 -2.82840 Z11 -1.20834 0.00013 0.02634 0.07174 0.09382 -1.11452 X12 0.73355 0.00000 -0.02183 0.01623 -0.01077 0.72278 Y12 -4.15439 0.00013 0.06453 0.04424 0.10210 -4.05229 Z12 0.99047 -0.00013 0.01645 0.04573 0.06055 1.05102 X13 3.81640 0.00000 -0.00041 0.08832 0.07382 3.89022 Y13 -4.83768 0.00007 0.03701 0.00178 0.03212 -4.80557 Z13 3.53218 -0.00008 -0.01614 -0.04951 -0.05561 3.47656 X14 6.83634 0.00004 -0.01178 0.05240 0.03527 6.87160 Y14 -2.23998 0.00003 0.02969 -0.03823 -0.01304 -2.25302 Z14 1.09740 -0.00001 -0.04173 -0.13069 -0.14994 0.94746 X15 5.44770 0.00005 -0.03973 -0.03786 -0.06917 5.37853 Y15 -0.08394 0.00003 0.05330 -0.02198 0.02806 -0.05588 Z15 -2.80422 -0.00002 -0.02256 -0.08348 -0.08824 -2.89247 X16 1.05039 0.00002 -0.05273 -0.09393 -0.13306 0.91733 Y16 -0.55438 -0.00009 0.07788 0.03389 0.10757 -0.44681 Z16 -4.29217 0.00006 0.01599 0.04416 0.06086 -4.23131 X17 -1.96892 -0.00001 -0.04502 -0.05859 -0.09875 -2.06767 Y17 -3.16913 -0.00006 0.09115 0.07419 0.15896 -3.01017 Z17 -1.85980 0.00002 0.04599 0.12733 0.16157 -1.69823 X18 -0.59321 -0.00003 -0.01823 0.03253 0.00530 -0.58791 Y18 -5.28688 -0.00003 0.07114 0.06018 0.12370 -5.16318 Z18 2.05728 0.00001 0.02877 0.08125 0.10292 2.16020 X19 -7.27079 0.00001 -0.02772 -0.03911 -0.07025 -7.34103 Y19 0.39688 0.00028 -0.04899 0.00787 -0.05017 0.34672 Z19 0.28895 0.00019 -0.04136 -0.04401 -0.11554 0.17340 X20 -4.94051 -0.00024 0.03307 0.01093 0.02854 -4.91198 Y20 0.66129 -0.00002 0.02063 0.06894 0.07992 0.74121 Z20 3.52117 -0.00038 -0.08634 -0.09213 -0.19925 3.32192 X21 -10.41583 0.00043 -0.06293 -0.05095 -0.11800 -10.53382 Y21 2.82505 -0.00026 -0.08962 -0.01754 -0.11729 2.70776 Z21 0.22616 -0.00001 -0.01501 -0.03120 -0.08740 0.13875 X22 0.99632 -0.00030 0.07620 0.00894 0.09255 1.08887 Y22 5.88217 -0.00005 -0.22091 -0.09312 -0.31866 5.56351 Z22 -3.27258 0.00034 0.04367 0.08152 0.12931 -3.14327 X23 -4.11956 0.00012 0.06998 -0.05199 0.00879 -4.11078 Y23 7.55651 -0.00027 -0.05985 -0.04368 -0.11186 7.44465 Z23 1.13690 -0.00022 -0.03945 -0.02047 -0.07461 1.06228 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.318663 0.001800 NO RMS Displacement 0.112064 0.001200 NO Predicted change in Energy=-2.849141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.307103 2.724278 -0.849543 2 17 0 -4.118960 -1.760278 -0.670307 3 17 0 -2.505352 1.136136 -1.683274 4 17 0 0.768385 1.404887 1.891514 5 6 0 2.260222 1.937064 1.542280 6 7 0 3.320837 2.310831 1.312608 7 6 0 1.712870 -2.037435 0.947048 8 6 0 2.599882 -1.278545 0.194615 9 6 0 2.156081 -0.625282 -0.947482 10 6 0 0.826272 -0.736353 -1.341534 11 6 0 -0.059482 -1.496724 -0.589777 12 6 0 0.382481 -2.144381 0.556175 13 1 0 2.058617 -2.542996 1.839719 14 1 0 3.636297 -1.192248 0.501375 15 1 0 2.846197 -0.029570 -1.530629 16 1 0 0.485428 -0.236442 -2.239115 17 1 0 -1.094166 -1.592914 -0.898663 18 1 0 -0.311109 -2.732236 1.143128 19 13 0 -3.884708 0.183474 0.091760 20 17 0 -2.599306 0.392233 1.757884 21 17 0 -5.574260 1.432884 0.073425 22 17 0 0.576206 2.944081 -1.663346 23 17 0 -2.175329 3.939539 0.562137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.296217 0.000000 3 Cl 2.157106 3.466850 0.000000 4 Cl 3.682639 6.361394 4.854760 0.000000 5 C 4.366500 7.698041 5.810024 1.621960 0.000000 6 N 5.124809 8.709562 6.655802 2.769635 1.147762 7 C 5.917930 6.058292 5.897758 3.692377 4.055926 8 C 5.690113 6.791391 5.951518 3.665332 3.503100 9 C 4.819003 6.382882 5.037156 3.755953 3.574266 10 C 4.095035 5.094535 3.837020 3.878254 4.185660 11 C 4.409184 4.068821 3.756324 3.906599 4.660214 12 C 5.341777 4.681321 4.910856 3.811739 4.599620 13 H 6.804732 6.713817 6.839394 4.153693 4.494447 14 H 6.449911 7.863810 6.921988 4.111267 3.573466 15 H 5.029658 7.228342 5.479166 4.252768 3.695103 16 H 3.729604 5.097414 3.337319 4.453776 4.708818 17 H 4.322720 3.038016 3.170927 4.498999 5.447097 18 H 5.893750 4.328160 5.269493 4.340642 5.345412 19 Al 3.739758 2.100903 2.441503 5.136364 6.552804 20 Cl 3.729195 3.583122 3.521901 3.519185 5.103724 21 Cl 4.552823 3.587105 3.548556 6.598134 7.986916 22 Cl 2.063357 6.720246 3.572823 3.878541 3.758461 23 Cl 2.055119 6.146913 3.606917 4.105747 4.964343 6 7 8 9 10 6 N 0.000000 7 C 4.650442 0.000000 8 C 3.827964 1.388834 0.000000 9 C 3.883996 2.404133 1.388559 0.000000 10 C 4.748964 2.777855 2.408198 1.391404 0.000000 11 C 5.435357 2.407370 2.781203 2.407506 1.388475 12 C 5.390273 1.390739 2.407751 2.777464 2.404328 13 H 5.042884 1.082586 2.144335 3.384614 3.860440 14 H 3.609595 2.147681 1.084299 2.147482 3.391223 15 H 3.713053 3.384499 2.144079 1.082217 2.148348 16 H 5.209883 3.860288 3.388204 2.147228 1.082468 17 H 6.294537 3.388761 3.865239 3.391577 2.148932 18 H 6.217096 2.148881 3.389213 3.859655 3.383892 19 Al 7.611570 6.082503 6.648156 6.182656 5.009366 20 Cl 6.239181 5.015536 5.680393 5.564894 4.755489 21 Cl 9.023809 8.118411 8.612963 8.064519 6.904673 22 Cl 4.097598 5.737740 5.037643 3.968477 3.702930 23 Cl 5.781327 7.140761 7.082804 6.471294 5.873460 11 12 13 14 15 11 C 0.000000 12 C 1.388523 0.000000 13 H 3.388728 2.148444 0.000000 14 H 3.865501 3.390704 2.470780 0.000000 15 H 3.388321 3.859673 4.277480 2.470853 0.000000 16 H 2.146055 3.385923 4.942873 4.283902 2.473455 17 H 1.084082 2.145031 4.282690 4.949537 4.286010 18 H 2.143074 1.082199 2.477227 4.285490 4.941858 19 Al 4.233192 4.882980 6.768464 7.656756 6.926949 20 Cl 3.940859 4.095066 5.506225 6.555313 6.375401 21 Cl 6.279747 6.965102 8.785683 9.586908 8.695738 22 Cl 4.612743 5.554840 6.676602 5.582059 3.743404 23 Cl 5.946148 6.599736 7.847406 7.753317 6.734183 16 17 18 19 20 16 H 0.000000 17 H 2.476276 0.000000 18 H 4.278203 2.465795 0.000000 19 Al 4.970654 3.453060 4.730470 0.000000 20 Cl 5.087908 3.641908 3.921233 2.114664 0.000000 21 Cl 6.697336 5.492873 6.796561 2.101416 3.573613 22 Cl 3.233493 4.894814 6.394075 5.531827 5.319833 23 Cl 5.689065 5.823306 6.951651 4.153463 3.767353 21 22 23 21 Cl 0.000000 22 Cl 6.567216 0.000000 23 Cl 4.251457 3.676229 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.202320 -1.888529 -0.838093 2 17 0 2.901493 2.654164 -0.479864 3 17 0 1.436303 -0.285985 -1.587923 4 17 0 -2.124186 -0.580290 1.699172 5 6 0 -3.570294 -1.146737 1.231558 6 7 0 -4.600073 -1.544656 0.917595 7 6 0 -3.051158 2.830987 0.632604 8 6 0 -3.856030 2.045579 -0.182366 9 6 0 -3.304029 1.388412 -1.273935 10 6 0 -1.947888 1.522024 -1.555064 11 6 0 -1.144239 2.308879 -0.740895 12 6 0 -1.694629 2.960523 0.354746 13 1 0 -3.481381 3.339624 1.485944 14 1 0 -4.912943 1.941711 0.036383 15 1 0 -3.930330 0.772097 -1.905676 16 1 0 -1.522240 1.018880 -2.413788 17 1 0 -0.089061 2.422578 -0.962040 18 1 0 -1.065040 3.569098 0.990677 19 13 0 2.640801 0.714929 0.285120 20 17 0 1.222446 0.499182 1.838674 21 17 0 4.349607 -0.499919 0.426807 22 17 0 -1.600236 -2.156005 -1.805921 23 17 0 0.970488 -3.069537 0.658119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2649958 0.1604927 0.1295529 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2476.6529557177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2476.6310101450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26231 LenP2D= 57852. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.39D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999822 -0.012468 0.009731 0.010330 Ang= -2.16 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20124300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2573. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2565 1350. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2573. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2581 943. Error on total polarization charges = 0.01927 SCF Done: E(RwB97XD) = -4031.88266197 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78260-101.75229-101.71361-101.71345-101.69096 Alpha occ. eigenvalues -- -101.68647-101.68473 -56.28902 -56.25152 -14.46450 Alpha occ. eigenvalues -- -10.39254 -10.29312 -10.29260 -10.29249 -10.29212 Alpha occ. eigenvalues -- -10.29179 -10.29152 -9.66634 -9.63978 -9.60063 Alpha occ. eigenvalues -- -9.60060 -9.57844 -9.57398 -9.57222 -7.41394 Alpha occ. eigenvalues -- -7.40373 -7.40341 -7.38247 -7.38007 -7.37837 Alpha occ. eigenvalues -- -7.34387 -7.34383 -7.34009 -7.34001 -7.33956 Alpha occ. eigenvalues -- -7.33955 -7.32130 -7.31807 -7.31757 -7.31691 Alpha occ. eigenvalues -- -7.31517 -7.31341 -7.31321 -7.31164 -7.31145 Alpha occ. eigenvalues -- -4.35664 -4.31862 -2.89919 -2.89477 -2.89340 Alpha occ. eigenvalues -- -2.86015 -2.85692 -2.85671 -1.07119 -1.01134 Alpha occ. eigenvalues -- -0.98414 -0.96437 -0.94556 -0.93663 -0.92658 Alpha occ. eigenvalues -- -0.91238 -0.90915 -0.85231 -0.85123 -0.70226 Alpha occ. eigenvalues -- -0.70148 -0.66897 -0.62130 -0.58700 -0.55675 Alpha occ. eigenvalues -- -0.55183 -0.54034 -0.53795 -0.53626 -0.51576 Alpha occ. eigenvalues -- -0.51500 -0.51080 -0.50747 -0.49539 -0.49241 Alpha occ. eigenvalues -- -0.48279 -0.47287 -0.46844 -0.46531 -0.45224 Alpha occ. eigenvalues -- -0.45049 -0.44199 -0.43494 -0.43215 -0.42835 Alpha occ. eigenvalues -- -0.42810 -0.42470 -0.42339 -0.42307 -0.42118 Alpha occ. eigenvalues -- -0.41460 -0.41194 -0.40168 -0.33932 -0.33811 Alpha virt. eigenvalues -- -0.00021 0.01199 0.04675 0.04911 0.05726 Alpha virt. eigenvalues -- 0.06913 0.07779 0.07908 0.08703 0.10220 Alpha virt. eigenvalues -- 0.10669 0.12116 0.12524 0.14068 0.14939 Alpha virt. eigenvalues -- 0.15358 0.15691 0.17034 0.17199 0.18034 Alpha virt. eigenvalues -- 0.18707 0.19013 0.19469 0.19988 0.20577 Alpha virt. eigenvalues -- 0.21540 0.21645 0.22397 0.22736 0.23693 Alpha virt. eigenvalues -- 0.24237 0.24992 0.25755 0.26136 0.27062 Alpha virt. eigenvalues -- 0.27889 0.28236 0.28670 0.28806 0.29446 Alpha virt. eigenvalues -- 0.29551 0.30145 0.30435 0.30889 0.31077 Alpha virt. eigenvalues -- 0.31459 0.31792 0.32797 0.33230 0.33589 Alpha virt. eigenvalues -- 0.34321 0.34635 0.34982 0.36280 0.37918 Alpha virt. eigenvalues -- 0.38371 0.38960 0.39502 0.39807 0.40270 Alpha virt. eigenvalues -- 0.40618 0.41012 0.41528 0.41695 0.41860 Alpha virt. eigenvalues -- 0.42201 0.42509 0.43037 0.43402 0.44133 Alpha virt. eigenvalues -- 0.44952 0.45728 0.46148 0.46703 0.47200 Alpha virt. eigenvalues -- 0.48306 0.48393 0.48875 0.49226 0.49462 Alpha virt. eigenvalues -- 0.49678 0.50254 0.50889 0.51143 0.51414 Alpha virt. eigenvalues -- 0.51990 0.52360 0.52683 0.52802 0.53583 Alpha virt. eigenvalues -- 0.53846 0.54368 0.54766 0.55304 0.56389 Alpha virt. eigenvalues -- 0.56860 0.57097 0.57543 0.57685 0.58059 Alpha virt. eigenvalues -- 0.58335 0.59281 0.59741 0.60432 0.61154 Alpha virt. eigenvalues -- 0.61427 0.62334 0.62611 0.62843 0.63358 Alpha virt. eigenvalues -- 0.64349 0.65153 0.65851 0.66227 0.66782 Alpha virt. eigenvalues -- 0.67774 0.68198 0.68818 0.69689 0.70651 Alpha virt. eigenvalues -- 0.71100 0.71622 0.72482 0.72926 0.73726 Alpha virt. eigenvalues -- 0.74119 0.75124 0.75797 0.76072 0.76258 Alpha virt. eigenvalues -- 0.76944 0.78341 0.78521 0.80266 0.81392 Alpha virt. eigenvalues -- 0.81556 0.82072 0.82802 0.83153 0.83907 Alpha virt. eigenvalues -- 0.84190 0.84749 0.85686 0.86062 0.87019 Alpha virt. eigenvalues -- 0.87738 0.88379 0.88622 0.89192 0.90227 Alpha virt. eigenvalues -- 0.90871 0.91670 0.93256 0.93410 0.94462 Alpha virt. eigenvalues -- 0.96149 0.97123 0.97741 0.98333 1.00850 Alpha virt. eigenvalues -- 1.02654 1.03511 1.03773 1.04458 1.05364 Alpha virt. eigenvalues -- 1.05948 1.06755 1.08521 1.08755 1.09693 Alpha virt. eigenvalues -- 1.10215 1.10839 1.12136 1.12418 1.12924 Alpha virt. eigenvalues -- 1.13589 1.14337 1.15533 1.16152 1.17028 Alpha virt. eigenvalues -- 1.17401 1.18060 1.18165 1.18347 1.18701 Alpha virt. eigenvalues -- 1.18911 1.19295 1.19671 1.20486 1.21190 Alpha virt. eigenvalues -- 1.22085 1.23361 1.25520 1.26044 1.27273 Alpha virt. eigenvalues -- 1.27623 1.28172 1.28685 1.29799 1.30890 Alpha virt. eigenvalues -- 1.31941 1.32864 1.34293 1.35085 1.35567 Alpha virt. eigenvalues -- 1.37960 1.38347 1.39962 1.41902 1.43266 Alpha virt. eigenvalues -- 1.43769 1.45026 1.46527 1.48443 1.49129 Alpha virt. eigenvalues -- 1.51845 1.55443 1.55867 1.58113 1.59416 Alpha virt. eigenvalues -- 1.62017 1.64256 1.66012 1.66404 1.67023 Alpha virt. eigenvalues -- 1.68853 1.69180 1.70024 1.71208 1.72529 Alpha virt. eigenvalues -- 1.76189 1.78302 1.80121 1.81532 1.81995 Alpha virt. eigenvalues -- 1.82773 1.83297 1.83529 1.83988 1.84312 Alpha virt. eigenvalues -- 1.84904 1.85573 1.86189 1.86768 1.87432 Alpha virt. eigenvalues -- 1.87729 1.87885 1.88225 1.88519 1.89662 Alpha virt. eigenvalues -- 1.90156 1.90301 1.91420 1.91561 1.92259 Alpha virt. eigenvalues -- 1.92639 1.93686 1.94885 1.95088 1.95421 Alpha virt. eigenvalues -- 1.96262 1.96833 1.96871 1.98237 1.98517 Alpha virt. eigenvalues -- 1.98957 1.99696 2.00364 2.00965 2.02011 Alpha virt. eigenvalues -- 2.02673 2.03006 2.03479 2.04294 2.05210 Alpha virt. eigenvalues -- 2.05451 2.06840 2.07137 2.08345 2.08918 Alpha virt. eigenvalues -- 2.09341 2.09951 2.10399 2.11859 2.12006 Alpha virt. eigenvalues -- 2.12818 2.12862 2.13538 2.13800 2.14222 Alpha virt. eigenvalues -- 2.14585 2.14704 2.15280 2.15452 2.15724 Alpha virt. eigenvalues -- 2.16780 2.16928 2.17049 2.17129 2.17562 Alpha virt. eigenvalues -- 2.17853 2.18019 2.18666 2.18859 2.19237 Alpha virt. eigenvalues -- 2.19750 2.20313 2.20912 2.21907 2.24932 Alpha virt. eigenvalues -- 2.25870 2.27253 2.29020 2.29416 2.30493 Alpha virt. eigenvalues -- 2.31140 2.31501 2.32147 2.32881 2.33032 Alpha virt. eigenvalues -- 2.33146 2.34003 2.34780 2.35851 2.36208 Alpha virt. eigenvalues -- 2.36403 2.36870 2.37183 2.37553 2.38023 Alpha virt. eigenvalues -- 2.38578 2.39029 2.39709 2.40569 2.40789 Alpha virt. eigenvalues -- 2.41645 2.42582 2.43705 2.44268 2.44853 Alpha virt. eigenvalues -- 2.45660 2.46250 2.46626 2.47544 2.48164 Alpha virt. eigenvalues -- 2.48686 2.49769 2.50649 2.51022 2.52338 Alpha virt. eigenvalues -- 2.52733 2.53843 2.56956 2.58738 2.59589 Alpha virt. eigenvalues -- 2.59726 2.61226 2.62092 2.63115 2.67265 Alpha virt. eigenvalues -- 2.67505 2.69517 2.70403 2.71287 2.71351 Alpha virt. eigenvalues -- 2.73737 2.74157 2.77981 2.78458 2.79284 Alpha virt. eigenvalues -- 2.83181 2.84034 2.84149 2.85063 2.85453 Alpha virt. eigenvalues -- 2.86522 2.88308 2.90203 2.90786 2.91579 Alpha virt. eigenvalues -- 2.91756 2.92284 2.94863 2.95749 2.98033 Alpha virt. eigenvalues -- 2.98307 3.00601 3.01032 3.01633 3.05807 Alpha virt. eigenvalues -- 3.06303 3.06678 3.07404 3.09818 3.10736 Alpha virt. eigenvalues -- 3.13407 3.13870 3.14462 3.14812 3.14878 Alpha virt. eigenvalues -- 3.15425 3.15511 3.16766 3.21487 3.21635 Alpha virt. eigenvalues -- 3.22977 3.24317 3.24954 3.26996 3.27773 Alpha virt. eigenvalues -- 3.30288 3.30733 3.31610 3.32154 3.35857 Alpha virt. eigenvalues -- 3.36056 3.38200 3.38768 3.39812 3.39931 Alpha virt. eigenvalues -- 3.40060 3.40244 3.41334 3.42397 3.44282 Alpha virt. eigenvalues -- 3.49471 3.49627 3.49996 3.50489 3.53842 Alpha virt. eigenvalues -- 3.59410 3.59764 3.63302 3.64248 3.65959 Alpha virt. eigenvalues -- 3.68176 3.69837 3.71424 3.71727 3.76550 Alpha virt. eigenvalues -- 3.76993 3.80945 3.84828 3.84944 3.85530 Alpha virt. eigenvalues -- 3.85858 3.86254 3.86344 3.86626 3.89069 Alpha virt. eigenvalues -- 3.90049 3.91717 3.92368 3.93498 3.96127 Alpha virt. eigenvalues -- 3.96629 3.97045 3.98294 3.99585 4.01104 Alpha virt. eigenvalues -- 4.03417 4.03433 4.04314 4.07193 4.07661 Alpha virt. eigenvalues -- 4.15640 4.18720 4.19906 4.23682 4.24430 Alpha virt. eigenvalues -- 4.25476 4.30033 4.32201 4.32497 4.33143 Alpha virt. eigenvalues -- 4.35760 4.36324 4.40385 4.40608 4.40741 Alpha virt. eigenvalues -- 4.41245 4.41586 4.51411 4.55582 4.55902 Alpha virt. eigenvalues -- 4.57299 4.57445 4.63759 4.67746 4.68084 Alpha virt. eigenvalues -- 4.68915 4.74067 4.74504 4.75569 4.76228 Alpha virt. eigenvalues -- 4.81395 4.84809 4.84957 4.85665 4.86365 Alpha virt. eigenvalues -- 4.86841 4.90632 4.96160 5.07682 5.08032 Alpha virt. eigenvalues -- 5.11439 5.12232 5.14595 5.22045 5.22911 Alpha virt. eigenvalues -- 5.30153 5.30687 5.32188 5.44609 5.44915 Alpha virt. eigenvalues -- 5.52640 5.53200 5.55238 5.63225 5.64295 Alpha virt. eigenvalues -- 5.66083 5.67443 5.68288 5.86890 5.87147 Alpha virt. eigenvalues -- 5.91714 5.95667 6.25688 6.26404 6.31833 Alpha virt. eigenvalues -- 6.89286 7.89657 7.96198 8.08939 8.11970 Alpha virt. eigenvalues -- 8.12080 8.12768 8.14155 8.14470 8.14852 Alpha virt. eigenvalues -- 8.16017 8.16394 8.16872 8.18037 8.18446 Alpha virt. eigenvalues -- 8.19188 8.19857 8.20582 8.21260 8.22216 Alpha virt. eigenvalues -- 8.23348 8.23660 8.24542 8.25120 8.25862 Alpha virt. eigenvalues -- 8.27272 8.27974 8.29127 8.29571 8.30050 Alpha virt. eigenvalues -- 8.30820 8.31973 8.33430 8.34026 8.35566 Alpha virt. eigenvalues -- 8.37116 8.42450 8.47348 9.25409 9.47491 Alpha virt. eigenvalues -- 9.50296 9.52740 9.54495 9.56530 10.80768 Alpha virt. eigenvalues -- 10.82626 10.83261 10.85436 10.86515 10.87793 Alpha virt. eigenvalues -- 10.88488 10.88841 10.89134 10.90197 10.92191 Alpha virt. eigenvalues -- 10.93441 10.96382 11.00239 11.12695 11.16663 Alpha virt. eigenvalues -- 11.22708 11.25495 11.26627 11.26873 11.45247 Alpha virt. eigenvalues -- 22.54525 22.70682 23.28011 23.28342 23.38684 Alpha virt. eigenvalues -- 23.39266 24.24825 24.97182 25.01738 25.02325 Alpha virt. eigenvalues -- 25.08598 25.26940 25.47524 26.65802 32.25475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972103 -0.000597 0.362341 0.022502 -0.000595 -0.000311 2 Cl -0.000597 16.830195 -0.014859 0.000000 -0.000000 -0.000000 3 Cl 0.362341 -0.014859 16.617706 -0.000070 0.000020 -0.000000 4 Cl 0.022502 0.000000 -0.000070 16.531571 0.390039 -0.051047 5 C -0.000595 -0.000000 0.000020 0.390039 4.784636 0.857760 6 N -0.000311 -0.000000 -0.000000 -0.051047 0.857760 6.268399 7 C 0.000039 0.000096 -0.000100 0.002042 -0.002043 -0.000450 8 C -0.000700 -0.000003 0.000083 -0.003598 0.003378 -0.001677 9 C -0.000176 0.000004 -0.000632 0.000452 0.001831 -0.001358 10 C 0.006049 -0.000285 -0.001029 -0.001997 -0.001699 -0.000326 11 C 0.001873 -0.009036 -0.002116 0.000722 -0.000201 0.000066 12 C -0.000290 0.001043 0.001020 -0.005323 0.000140 0.000054 13 H 0.000006 -0.000001 -0.000000 0.000119 -0.000041 -0.000008 14 H -0.000003 -0.000000 0.000000 -0.000196 0.000491 0.000837 15 H 0.000132 0.000000 0.000006 -0.000187 0.000501 0.000652 16 H -0.000303 -0.000010 -0.000255 0.000004 -0.000098 -0.000011 17 H -0.000731 0.009237 -0.002591 -0.000011 -0.000007 -0.000000 18 H -0.000004 0.000855 0.000034 -0.000248 0.000004 0.000001 19 Al 0.008022 0.466639 0.184702 -0.000491 0.000027 0.000001 20 Cl 0.022151 -0.015325 -0.018197 -0.001098 0.000185 -0.000002 21 Cl 0.001657 -0.015387 -0.014722 0.000001 0.000000 -0.000000 22 Cl 0.498645 -0.000001 -0.012128 -0.003961 0.002526 -0.000687 23 Cl 0.505347 -0.000008 -0.012588 -0.001699 0.000210 0.000010 7 8 9 10 11 12 1 Al 0.000039 -0.000700 -0.000176 0.006049 0.001873 -0.000290 2 Cl 0.000096 -0.000003 0.000004 -0.000285 -0.009036 0.001043 3 Cl -0.000100 0.000083 -0.000632 -0.001029 -0.002116 0.001020 4 Cl 0.002042 -0.003598 0.000452 -0.001997 0.000722 -0.005323 5 C -0.002043 0.003378 0.001831 -0.001699 -0.000201 0.000140 6 N -0.000450 -0.001677 -0.001358 -0.000326 0.000066 0.000054 7 C 4.954751 0.428741 -0.041997 -0.046184 -0.030616 0.459201 8 C 0.428741 5.053300 0.412882 -0.011737 -0.056645 -0.025313 9 C -0.041997 0.412882 5.011334 0.405056 -0.025280 -0.031592 10 C -0.046184 -0.011737 0.405056 5.101967 0.397098 -0.019613 11 C -0.030616 -0.056645 -0.025280 0.397098 5.032058 0.443474 12 C 0.459201 -0.025313 -0.031592 -0.019613 0.443474 4.956503 13 H 0.448574 -0.042050 0.008497 -0.003403 0.009539 -0.041902 14 H -0.040828 0.454256 -0.047036 0.009803 -0.003628 0.008854 15 H 0.008417 -0.041802 0.452325 -0.044177 0.009245 -0.003101 16 H -0.000940 0.004257 -0.022173 0.426885 -0.032301 0.003339 17 H 0.003052 -0.001030 0.003738 -0.034900 0.420297 -0.025786 18 H -0.035965 0.008222 -0.003165 0.009738 -0.045547 0.446253 19 Al -0.000094 0.000010 -0.000046 -0.000309 0.002305 0.000581 20 Cl -0.000520 0.000025 0.000037 -0.001030 0.000441 -0.000113 21 Cl -0.000000 0.000000 -0.000000 0.000008 -0.000031 -0.000000 22 Cl 0.000293 -0.001527 -0.002228 -0.003553 0.000671 -0.000240 23 Cl 0.000004 -0.000001 0.000018 -0.000092 0.000013 -0.000001 13 14 15 16 17 18 1 Al 0.000006 -0.000003 0.000132 -0.000303 -0.000731 -0.000004 2 Cl -0.000001 -0.000000 0.000000 -0.000010 0.009237 0.000855 3 Cl -0.000000 0.000000 0.000006 -0.000255 -0.002591 0.000034 4 Cl 0.000119 -0.000196 -0.000187 0.000004 -0.000011 -0.000248 5 C -0.000041 0.000491 0.000501 -0.000098 -0.000007 0.000004 6 N -0.000008 0.000837 0.000652 -0.000011 -0.000000 0.000001 7 C 0.448574 -0.040828 0.008417 -0.000940 0.003052 -0.035965 8 C -0.042050 0.454256 -0.041802 0.004257 -0.001030 0.008222 9 C 0.008497 -0.047036 0.452325 -0.022173 0.003738 -0.003165 10 C -0.003403 0.009803 -0.044177 0.426885 -0.034900 0.009738 11 C 0.009539 -0.003628 0.009245 -0.032301 0.420297 -0.045547 12 C -0.041902 0.008854 -0.003101 0.003339 -0.025786 0.446253 13 H 0.488439 -0.004573 -0.000101 0.000034 -0.000128 -0.004462 14 H -0.004573 0.484247 -0.004532 -0.000114 0.000039 -0.000108 15 H -0.000101 -0.004532 0.484535 -0.003182 -0.000146 0.000024 16 H 0.000034 -0.000114 -0.003182 0.467599 -0.002035 -0.000092 17 H -0.000128 0.000039 -0.000146 -0.002035 0.486635 -0.004899 18 H -0.004462 -0.000108 0.000024 -0.000092 -0.004899 0.491258 19 Al -0.000006 0.000001 -0.000003 -0.000020 0.001678 0.000357 20 Cl -0.000013 0.000000 0.000001 -0.000010 -0.002429 0.001045 21 Cl -0.000000 0.000000 -0.000000 0.000001 -0.000003 -0.000000 22 Cl 0.000001 -0.000016 0.001843 -0.000040 -0.000049 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000014 0.000006 0.000000 19 20 21 22 23 1 Al 0.008022 0.022151 0.001657 0.498645 0.505347 2 Cl 0.466639 -0.015325 -0.015387 -0.000001 -0.000008 3 Cl 0.184702 -0.018197 -0.014722 -0.012128 -0.012588 4 Cl -0.000491 -0.001098 0.000001 -0.003961 -0.001699 5 C 0.000027 0.000185 0.000000 0.002526 0.000210 6 N 0.000001 -0.000002 -0.000000 -0.000687 0.000010 7 C -0.000094 -0.000520 -0.000000 0.000293 0.000004 8 C 0.000010 0.000025 0.000000 -0.001527 -0.000001 9 C -0.000046 0.000037 -0.000000 -0.002228 0.000018 10 C -0.000309 -0.001030 0.000008 -0.003553 -0.000092 11 C 0.002305 0.000441 -0.000031 0.000671 0.000013 12 C 0.000581 -0.000113 -0.000000 -0.000240 -0.000001 13 H -0.000006 -0.000013 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000016 -0.000000 15 H -0.000003 0.000001 -0.000000 0.001843 0.000001 16 H -0.000020 -0.000010 0.000001 -0.000040 -0.000014 17 H 0.001678 -0.002429 -0.000003 -0.000049 0.000006 18 H 0.000357 0.001045 -0.000000 -0.000000 0.000000 19 Al 10.898059 0.436884 0.471539 -0.000057 0.003217 20 Cl 0.436884 16.868192 -0.015600 -0.000074 -0.007490 21 Cl 0.471539 -0.015600 16.829293 -0.000003 -0.000830 22 Cl -0.000057 -0.000074 -0.000003 16.676070 -0.011739 23 Cl 0.003217 -0.007490 -0.000830 -0.011739 16.661965 Mulliken charges: 1 1 Al 0.602845 2 Cl -0.252558 3 Cl -0.086625 4 Cl 0.122476 5 C -0.037065 6 N -0.071903 7 C -0.105474 8 C -0.179071 9 C -0.120493 10 C -0.186271 11 C -0.112401 12 C -0.167188 13 H 0.141480 14 H 0.142508 15 H 0.139549 16 H 0.159479 17 H 0.150064 18 H 0.136698 19 Al 0.527006 20 Cl -0.267059 21 Cl -0.255923 22 Cl -0.143745 23 Cl -0.136328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.602845 2 Cl -0.252558 3 Cl -0.086625 4 Cl 0.122476 5 C -0.037065 6 N -0.071903 7 C 0.036006 8 C -0.036563 9 C 0.019056 10 C -0.026792 11 C 0.037663 12 C -0.030490 19 Al 0.527006 20 Cl -0.267059 21 Cl -0.255923 22 Cl -0.143745 23 Cl -0.136328 Electronic spatial extent (au): = 8413.4450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3366 Y= -1.8705 Z= -2.0593 Tot= 2.8023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.2558 YY= -163.4674 ZZ= -152.0159 XY= -12.2369 XZ= -5.4950 YZ= 9.7311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0094 YY= 5.7789 ZZ= 17.2305 XY= -12.2369 XZ= -5.4950 YZ= 9.7311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 49.5368 YYY= -44.1515 ZZZ= -1.8448 XYY= 20.9268 XXY= 38.9004 XXZ= -10.0038 XZZ= 2.1997 YZZ= -15.4618 YYZ= 9.8542 XYZ= -6.9382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7193.1534 YYYY= -3410.1825 ZZZZ= -1454.4685 XXXY= -270.4776 XXXZ= 60.2819 YYYX= -16.0000 YYYZ= 101.4687 ZZZX= -36.3922 ZZZY= 23.0307 XXYY= -1759.9251 XXZZ= -1284.8968 YYZZ= -785.9953 XXYZ= 96.6628 YYXZ= -45.7706 ZZXY= 3.6209 N-N= 2.476631010145D+03 E-N=-1.452614655198D+04 KE= 4.024803150424D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26231 LenP2D= 57852. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001372371 -0.000414303 -0.001190443 2 17 -0.000064409 -0.000153238 0.000057287 3 17 0.000670183 0.000968516 0.000520451 4 17 -0.000286959 -0.000025672 0.000539767 5 6 -0.003114920 -0.001465498 0.001194293 6 7 0.003476918 0.001504436 -0.001339536 7 6 -0.001786103 -0.000285658 -0.000243325 8 6 0.000196635 0.000172118 -0.000102460 9 6 -0.001529461 -0.000093789 -0.000444996 10 6 0.001791184 -0.000383110 0.000561674 11 6 0.000200733 -0.000085488 -0.000006702 12 6 0.001667772 0.000047453 0.000568980 13 1 -0.000409285 0.000068388 -0.000239335 14 1 -0.001503637 -0.000072303 -0.000495937 15 1 -0.000340824 0.000030770 -0.000132769 16 1 0.000202385 -0.000087400 0.000145953 17 1 0.001279350 0.000002710 0.000320992 18 1 0.000282364 -0.000038816 0.000126620 19 13 0.000594442 0.000780895 0.000001497 20 17 -0.000373071 -0.000432451 -0.000531819 21 17 0.000212500 -0.000201845 0.000140104 22 17 -0.002749543 -0.000004112 0.001054567 23 17 0.000211374 0.000168397 -0.000504862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476918 RMS 0.000957059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 26 27 DE= 8.82D-05 DEPred=-2.85D-05 R=-3.10D+00 Trust test=-3.10D+00 RLast= 9.31D-01 DXMaxT set to 2.87D-01 ITU= -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 ITU= 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00013 0.00021 0.00031 0.00046 0.00073 Eigenvalues --- 0.00126 0.00158 0.00223 0.00232 0.00274 Eigenvalues --- 0.00488 0.00710 0.00814 0.01579 0.01585 Eigenvalues --- 0.01645 0.02376 0.02767 0.03250 0.03380 Eigenvalues --- 0.04592 0.05345 0.06472 0.06777 0.06779 Eigenvalues --- 0.06889 0.07048 0.07083 0.07105 0.07619 Eigenvalues --- 0.09515 0.09522 0.09538 0.10479 0.12683 Eigenvalues --- 0.12752 0.16271 0.18242 0.20382 0.23041 Eigenvalues --- 0.26795 0.29747 0.29762 0.30994 0.33732 Eigenvalues --- 0.42463 0.43348 0.43547 0.58694 0.58949 Eigenvalues --- 0.64409 0.66098 0.67265 0.67318 0.76288 Eigenvalues --- 0.99245 1.07742 1.21601 1.21687 1.46730 Eigenvalues --- 1.57563 1.57608 2.90189 RFO step: Lambda=-7.47309001D-05 EMin= 1.28160683D-04 Quartic linear search produced a step of -0.69217. B after Tr= 0.000374 0.007259 -0.001268 Rot= 0.999999 -0.001274 0.000632 0.000470 Ang= -0.17 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.47007 0.00137 0.01591 -0.00348 0.01975 -2.45031 Y1 5.14814 -0.00041 0.11954 0.02461 0.15769 5.30583 Z1 -1.60540 -0.00119 0.03013 0.00955 0.04880 -1.55660 X2 -7.78371 -0.00006 0.01162 -0.00639 0.00417 -7.77953 Y2 -3.32644 -0.00015 0.05619 0.02209 0.09610 -3.23034 Z2 -1.26670 0.00006 0.03147 -0.03023 -0.01813 -1.28483 X3 -4.73443 0.00067 0.12074 0.02512 0.15212 -4.58231 Y3 2.14699 0.00097 0.00478 0.01023 0.03432 2.18131 Z3 -3.18093 0.00052 0.13717 0.00486 0.14048 -3.04044 X4 1.45204 -0.00029 -0.14994 -0.01012 -0.16153 1.29051 Y4 2.65485 -0.00003 -0.00634 -0.00142 -0.01043 2.64443 Z4 3.57444 0.00054 -0.15998 0.00017 -0.15271 3.42174 X5 4.27120 -0.00311 -0.14887 -0.00911 -0.15767 4.11353 Y5 3.66052 -0.00147 0.02580 -0.00084 0.02125 3.68177 Z5 2.91449 0.00119 -0.12458 -0.00990 -0.12117 2.79331 X6 6.27547 0.00348 -0.15269 -0.00862 -0.15976 6.11571 Y6 4.36684 0.00150 0.05441 0.00438 0.05428 4.42112 Z6 2.48047 -0.00134 -0.10717 -0.02397 -0.11342 2.36705 X7 3.23686 -0.00179 -0.01858 0.01908 -0.00508 3.23178 Y7 -3.85019 -0.00029 -0.03510 0.01108 -0.02445 -3.87464 Z7 1.78966 -0.00024 0.01986 0.01599 0.02879 1.81845 X8 4.91306 0.00020 -0.00380 -0.00605 -0.01228 4.90078 Y8 -2.41610 0.00017 -0.01800 0.02131 0.00488 -2.41122 Z8 0.36777 -0.00010 0.05654 -0.00327 0.05205 0.41982 X9 4.07440 -0.00153 0.03694 -0.02530 0.01310 4.08751 Y9 -1.18161 -0.00009 -0.03365 -0.01514 -0.04086 -1.22247 Z9 -1.79048 -0.00044 0.03223 -0.01347 0.01952 -1.77096 X10 1.56143 0.00179 0.06316 -0.01912 0.04623 1.60766 Y10 -1.39151 -0.00038 -0.06703 -0.06220 -0.11694 -1.50845 Z10 -2.53513 0.00056 -0.02750 -0.00413 -0.03473 -2.56986 X11 -0.11240 0.00020 0.04850 0.00544 0.05298 -0.05942 Y11 -2.82840 -0.00009 -0.08577 -0.07065 -0.14613 -2.97453 Z11 -1.11452 -0.00001 -0.06494 0.01570 -0.05818 -1.17270 X12 0.72278 0.00167 0.00745 0.02473 0.02734 0.75012 Y12 -4.05229 0.00005 -0.07067 -0.03481 -0.10156 -4.15385 Z12 1.05102 0.00057 -0.04191 0.02552 -0.02731 1.02371 X13 3.89022 -0.00041 -0.05110 0.03417 -0.02554 3.86468 Y13 -4.80557 0.00007 -0.02223 0.03934 0.01173 -4.79384 Z13 3.47656 -0.00024 0.03849 0.02351 0.05341 3.52998 X14 6.87160 -0.00150 -0.02441 -0.01088 -0.03830 6.83331 Y14 -2.25302 -0.00007 0.00902 0.05793 0.06513 -2.18789 Z14 0.94746 -0.00050 0.10378 -0.01051 0.09507 1.04253 X15 5.37853 -0.00034 0.04787 -0.04539 0.00640 5.38493 Y15 -0.05588 0.00003 -0.01942 -0.00683 -0.01677 -0.07265 Z15 -2.89247 -0.00013 0.06108 -0.02856 0.03785 -2.85462 X16 0.91733 0.00020 0.09210 -0.03482 0.06250 0.97983 Y16 -0.44681 -0.00009 -0.07446 -0.09048 -0.14768 -0.59449 Z16 -4.23131 0.00015 -0.04213 -0.01158 -0.05528 -4.28660 X17 -2.06767 0.00128 0.06835 0.00951 0.07747 -1.99020 Y17 -3.01017 0.00000 -0.11003 -0.10474 -0.20107 -3.21124 Z17 -1.69823 0.00032 -0.11184 0.02320 -0.10063 -1.79885 X18 -0.58791 0.00028 -0.00367 0.04429 0.03333 -0.55458 Y18 -5.16318 -0.00004 -0.08562 -0.04258 -0.12583 -5.28901 Z18 2.16020 0.00013 -0.07124 0.04063 -0.04606 2.11414 X19 -7.34103 0.00059 0.04862 0.01346 0.06253 -7.27851 Y19 0.34672 0.00078 0.03472 0.01165 0.05988 0.40659 Z19 0.17340 0.00000 0.07998 -0.01229 0.05823 0.23163 X20 -4.91198 -0.00037 -0.01975 0.00693 -0.01619 -4.92817 Y20 0.74121 -0.00043 -0.05532 -0.02361 -0.07583 0.66538 Z20 3.32192 -0.00053 0.13791 -0.00561 0.12649 3.44841 X21 -10.53382 0.00021 0.08167 0.02396 0.10842 -10.42541 Y21 2.70776 -0.00020 0.08118 0.02737 0.12511 2.83287 Z21 0.13875 0.00014 0.06050 0.00094 0.05417 0.19292 X22 1.08887 -0.00275 -0.06406 -0.01024 -0.06438 1.02450 Y22 5.56351 -0.00000 0.22057 0.04816 0.28320 5.84671 Z22 -3.14327 0.00105 -0.08950 0.01659 -0.05803 -3.20130 X23 -4.11078 0.00021 -0.00608 -0.02557 -0.02562 -4.13640 Y23 7.44465 0.00017 0.07743 0.00825 0.09396 7.53861 Z23 1.06228 -0.00050 0.05165 0.00646 0.07079 1.13307 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.283202 0.001800 NO RMS Displacement 0.090493 0.001200 NO Predicted change in Energy=-2.571566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.296650 2.807725 -0.823719 2 17 0 -4.116752 -1.709423 -0.679902 3 17 0 -2.424852 1.154300 -1.608933 4 17 0 0.682908 1.399369 1.810706 5 6 0 2.176785 1.948309 1.478158 6 7 0 3.236296 2.339555 1.252587 7 6 0 1.710183 -2.050373 0.962281 8 6 0 2.593383 -1.275961 0.222158 9 6 0 2.163015 -0.646903 -0.937150 10 6 0 0.850737 -0.798235 -1.359913 11 6 0 -0.031444 -1.574052 -0.620565 12 6 0 0.396948 -2.198122 0.541724 13 1 0 2.045103 -2.536790 1.867983 14 1 0 3.616030 -1.157783 0.551683 15 1 0 2.849583 -0.038447 -1.510599 16 1 0 0.518502 -0.314591 -2.268369 17 1 0 -1.053169 -1.699314 -0.951913 18 1 0 -0.293473 -2.798823 1.118756 19 13 0 -3.851620 0.215160 0.122573 20 17 0 -2.607874 0.352105 1.824819 21 17 0 -5.516888 1.499091 0.102090 22 17 0 0.542140 3.093945 -1.694053 23 17 0 -2.188889 3.989260 0.599597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.327127 0.000000 3 Cl 2.150167 3.453481 0.000000 4 Cl 3.583617 6.237343 4.627328 0.000000 5 C 4.254643 7.592419 5.597825 1.625913 0.000000 6 N 5.007776 8.613712 6.453039 2.777631 1.151745 7 C 5.985980 6.063513 5.829201 3.698086 4.058731 8 C 5.736088 6.784358 5.868709 3.651135 3.485255 9 C 4.890461 6.374213 4.974349 3.732112 3.545282 10 C 4.231043 5.095941 3.821503 3.861406 4.166120 11 C 4.565303 4.087980 3.761539 3.906739 4.657031 12 C 5.458133 4.701562 4.881252 3.825446 4.608429 13 H 6.853934 6.718981 6.759703 4.165598 4.503933 14 H 6.461533 7.849651 6.819548 4.089910 3.546489 15 H 5.075800 7.211937 5.408510 4.218159 3.651373 16 H 3.889814 5.094542 3.354971 4.427588 4.680500 17 H 4.515432 3.075651 3.233621 4.499763 5.444538 18 H 6.017720 4.363419 5.254545 4.365425 5.363451 19 Al 3.760949 2.101970 2.432235 4.981375 6.417405 20 Cl 3.842412 3.577742 3.530959 3.453434 5.055789 21 Cl 4.514428 3.586984 3.550658 6.431702 7.828664 22 Cl 2.054398 6.768021 3.545773 3.895476 3.747996 23 Cl 2.053763 6.150508 3.601427 4.052349 4.898619 6 7 8 9 10 6 N 0.000000 7 C 4.656690 0.000000 8 C 3.814062 1.388358 0.000000 9 C 3.855621 2.404709 1.387417 0.000000 10 C 4.728824 2.774722 2.401663 1.386976 0.000000 11 C 5.431679 2.401156 2.772861 2.403223 1.388081 12 C 5.399790 1.386825 2.403504 2.777111 2.404543 13 H 5.057310 1.081235 2.144538 3.384428 3.855956 14 H 3.587037 2.144192 1.080907 2.142166 3.380875 15 H 3.666011 3.385442 2.144651 1.081868 2.143681 16 H 5.179577 3.856182 3.381137 2.141727 1.081473 17 H 6.290611 3.379866 3.854220 3.384025 2.145522 18 H 6.235391 2.144598 3.384810 3.858996 3.384578 19 Al 7.485221 6.063943 6.615998 6.167820 5.033577 20 Cl 6.199332 5.016123 5.680862 5.602488 4.840226 21 Cl 8.868385 8.097480 8.572737 8.041531 6.925446 22 Cl 4.063283 5.906305 5.193798 4.146574 3.918666 23 Cl 5.707937 7.198018 7.122859 6.541763 5.999926 11 12 13 14 15 11 C 0.000000 12 C 1.387047 0.000000 13 H 3.381092 2.142445 0.000000 14 H 3.853766 3.383030 2.470246 0.000000 15 H 3.383867 3.858969 4.278285 2.468474 0.000000 16 H 2.145679 3.385127 4.937417 4.272978 2.466659 17 H 1.081390 2.140701 4.272290 4.935126 4.278093 18 H 2.143353 1.081892 2.469603 4.277709 4.940849 19 Al 4.283372 4.904075 6.737287 7.604926 6.902006 20 Cl 4.040788 4.144750 5.477022 6.529748 6.407915 21 Cl 6.329023 6.988285 8.751596 9.522148 8.658096 22 Cl 4.824061 5.746804 6.830239 5.706954 3.894846 23 Cl 6.090468 6.706236 7.881930 7.758313 6.786866 16 17 18 19 20 16 H 0.000000 17 H 2.473998 0.000000 18 H 4.278239 2.464493 0.000000 19 Al 5.009512 3.556833 4.768321 0.000000 20 Cl 5.193544 3.786247 3.972822 2.112653 0.000000 21 Cl 6.733086 5.591557 6.840302 2.102859 3.570118 22 Cl 3.456662 5.105988 6.582921 5.558116 5.461019 23 Cl 5.837664 6.004741 7.066837 4.151633 3.860779 21 22 23 21 Cl 0.000000 22 Cl 6.517784 0.000000 23 Cl 4.186171 3.677083 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.215938 -1.952424 -0.798323 2 17 0 2.838750 2.679038 -0.577643 3 17 0 1.329099 -0.271955 -1.546729 4 17 0 -1.993796 -0.568133 1.659953 5 6 0 -3.438471 -1.185387 1.241024 6 7 0 -4.463715 -1.624853 0.954210 7 6 0 -3.096022 2.816564 0.657572 8 6 0 -3.895064 1.990095 -0.120900 9 6 0 -3.361654 1.353499 -1.232270 10 6 0 -2.030477 1.549210 -1.568974 11 6 0 -1.232452 2.377022 -0.791379 12 6 0 -1.763901 3.008784 0.323223 13 1 0 -3.511248 3.308930 1.526038 14 1 0 -4.932434 1.837335 0.141567 15 1 0 -3.982676 0.704626 -1.835373 16 1 0 -1.617848 1.059442 -2.440437 17 1 0 -0.196157 2.536779 -1.055904 18 1 0 -1.138977 3.650149 0.930355 19 13 0 2.595486 0.763613 0.253168 20 17 0 1.244287 0.613723 1.870295 21 17 0 4.307688 -0.450837 0.377636 22 17 0 -1.546061 -2.333475 -1.783568 23 17 0 1.054449 -3.064096 0.711322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2586709 0.1640747 0.1300340 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2477.5334542391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2477.5117900700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26239 LenP2D= 57783. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.32D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.003289 0.003257 0.000884 Ang= -0.54 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999892 0.009204 -0.006456 -0.009437 Ang= 1.68 deg. 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. Inv3: Mode=1 IEnd= 20671875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 9.52D-15 for 2624 2334. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2625 2308. Error on total polarization charges = 0.01925 SCF Done: E(RwB97XD) = -4031.88276153 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78507-101.75277-101.71400-101.71397-101.69014 Alpha occ. eigenvalues -- -101.68584-101.68436 -56.28772 -56.25090 -14.46690 Alpha occ. eigenvalues -- -10.39479 -10.29205 -10.29158 -10.29154 -10.29110 Alpha occ. eigenvalues -- -10.29085 -10.29057 -9.66865 -9.64039 -9.60116 Alpha occ. eigenvalues -- -9.60112 -9.57765 -9.57336 -9.57185 -7.41627 Alpha occ. eigenvalues -- -7.40609 -7.40570 -7.38308 -7.38064 -7.37900 Alpha occ. eigenvalues -- -7.34438 -7.34432 -7.34059 -7.34057 -7.34012 Alpha occ. eigenvalues -- -7.34005 -7.32051 -7.31725 -7.31679 -7.31628 Alpha occ. eigenvalues -- -7.31479 -7.31279 -7.31259 -7.31127 -7.31108 Alpha occ. eigenvalues -- -4.35570 -4.31803 -2.89821 -2.89387 -2.89247 Alpha occ. eigenvalues -- -2.85953 -2.85634 -2.85614 -1.07134 -1.01174 Alpha occ. eigenvalues -- -0.98528 -0.96510 -0.94638 -0.93746 -0.92608 Alpha occ. eigenvalues -- -0.91171 -0.90866 -0.85219 -0.85194 -0.70222 Alpha occ. eigenvalues -- -0.70172 -0.67069 -0.62170 -0.58879 -0.55655 Alpha occ. eigenvalues -- -0.55153 -0.54063 -0.53877 -0.53687 -0.51607 Alpha occ. eigenvalues -- -0.51395 -0.51150 -0.50796 -0.49571 -0.49344 Alpha occ. eigenvalues -- -0.48358 -0.47212 -0.46833 -0.46540 -0.45227 Alpha occ. eigenvalues -- -0.45110 -0.44264 -0.43523 -0.43157 -0.42868 Alpha occ. eigenvalues -- -0.42806 -0.42509 -0.42433 -0.42285 -0.42193 Alpha occ. eigenvalues -- -0.41449 -0.41162 -0.40120 -0.33911 -0.33865 Alpha virt. eigenvalues -- 0.00112 0.01316 0.04670 0.04925 0.05697 Alpha virt. eigenvalues -- 0.06732 0.07532 0.07733 0.08720 0.10188 Alpha virt. eigenvalues -- 0.10619 0.12162 0.12515 0.14096 0.14905 Alpha virt. eigenvalues -- 0.15385 0.15651 0.17173 0.17274 0.17921 Alpha virt. eigenvalues -- 0.18733 0.19039 0.19415 0.20030 0.20482 Alpha virt. eigenvalues -- 0.21272 0.21751 0.22554 0.22750 0.23715 Alpha virt. eigenvalues -- 0.24130 0.24819 0.25935 0.26162 0.27040 Alpha virt. eigenvalues -- 0.27819 0.28065 0.28691 0.28839 0.29469 Alpha virt. eigenvalues -- 0.29599 0.30114 0.30362 0.30844 0.30931 Alpha virt. eigenvalues -- 0.31356 0.31723 0.32507 0.33425 0.33703 Alpha virt. eigenvalues -- 0.34238 0.34726 0.34830 0.36353 0.37956 Alpha virt. eigenvalues -- 0.38709 0.38985 0.39548 0.39640 0.40308 Alpha virt. eigenvalues -- 0.40666 0.40925 0.41516 0.41796 0.42124 Alpha virt. eigenvalues -- 0.42335 0.42605 0.42974 0.43504 0.44345 Alpha virt. eigenvalues -- 0.44930 0.45741 0.46237 0.46700 0.47030 Alpha virt. eigenvalues -- 0.48347 0.48457 0.48800 0.49167 0.49545 Alpha virt. eigenvalues -- 0.49737 0.50206 0.50953 0.51190 0.51331 Alpha virt. eigenvalues -- 0.52032 0.52319 0.52554 0.52768 0.53518 Alpha virt. eigenvalues -- 0.53738 0.53987 0.54762 0.54889 0.56367 Alpha virt. eigenvalues -- 0.56868 0.57037 0.57271 0.57731 0.58034 Alpha virt. eigenvalues -- 0.58255 0.59090 0.59461 0.60230 0.60949 Alpha virt. eigenvalues -- 0.61186 0.61990 0.62244 0.62566 0.63547 Alpha virt. eigenvalues -- 0.64514 0.64929 0.66071 0.66388 0.67345 Alpha virt. eigenvalues -- 0.67597 0.68042 0.68561 0.69616 0.70646 Alpha virt. eigenvalues -- 0.71108 0.71556 0.72548 0.72865 0.73603 Alpha virt. eigenvalues -- 0.74173 0.74992 0.75745 0.76186 0.76495 Alpha virt. eigenvalues -- 0.77411 0.78355 0.78670 0.79724 0.81428 Alpha virt. eigenvalues -- 0.81497 0.82221 0.82786 0.83312 0.83602 Alpha virt. eigenvalues -- 0.84107 0.84968 0.85654 0.86058 0.87317 Alpha virt. eigenvalues -- 0.87602 0.88230 0.88850 0.89265 0.90255 Alpha virt. eigenvalues -- 0.90913 0.90980 0.92704 0.93456 0.94377 Alpha virt. eigenvalues -- 0.95471 0.96663 0.97837 0.98542 1.00868 Alpha virt. eigenvalues -- 1.02556 1.03570 1.04042 1.04657 1.05030 Alpha virt. eigenvalues -- 1.06182 1.06716 1.08713 1.08846 1.09835 Alpha virt. eigenvalues -- 1.10137 1.10841 1.12148 1.12402 1.13025 Alpha virt. eigenvalues -- 1.13522 1.14142 1.15550 1.16402 1.17029 Alpha virt. eigenvalues -- 1.17159 1.17915 1.18069 1.18296 1.18473 Alpha virt. eigenvalues -- 1.18988 1.19241 1.19592 1.20193 1.21281 Alpha virt. eigenvalues -- 1.21842 1.23653 1.25349 1.25792 1.27004 Alpha virt. eigenvalues -- 1.27623 1.28043 1.28743 1.29587 1.30878 Alpha virt. eigenvalues -- 1.32333 1.32821 1.34223 1.35076 1.35590 Alpha virt. eigenvalues -- 1.38021 1.38513 1.40063 1.41821 1.43501 Alpha virt. eigenvalues -- 1.43961 1.44990 1.46316 1.48540 1.49486 Alpha virt. eigenvalues -- 1.52319 1.55662 1.56027 1.58061 1.59317 Alpha virt. eigenvalues -- 1.62272 1.64303 1.65662 1.66447 1.66844 Alpha virt. eigenvalues -- 1.68619 1.69061 1.69887 1.71213 1.72412 Alpha virt. eigenvalues -- 1.76117 1.78122 1.79572 1.81424 1.81850 Alpha virt. eigenvalues -- 1.82955 1.83306 1.83609 1.84047 1.84310 Alpha virt. eigenvalues -- 1.85026 1.85427 1.86362 1.86974 1.87138 Alpha virt. eigenvalues -- 1.87434 1.88012 1.88453 1.88556 1.89683 Alpha virt. eigenvalues -- 1.90103 1.90169 1.91178 1.91965 1.92087 Alpha virt. eigenvalues -- 1.92548 1.92872 1.94215 1.95063 1.95468 Alpha virt. eigenvalues -- 1.96114 1.96723 1.96773 1.98023 1.98545 Alpha virt. eigenvalues -- 1.98860 1.99616 2.00390 2.01006 2.01985 Alpha virt. eigenvalues -- 2.02505 2.02742 2.03460 2.04346 2.05299 Alpha virt. eigenvalues -- 2.05583 2.06629 2.07356 2.08255 2.08494 Alpha virt. eigenvalues -- 2.09080 2.09706 2.10161 2.11878 2.12018 Alpha virt. eigenvalues -- 2.12612 2.13005 2.13594 2.13835 2.14141 Alpha virt. eigenvalues -- 2.14451 2.14752 2.14970 2.15228 2.15610 Alpha virt. eigenvalues -- 2.16739 2.16883 2.17079 2.17181 2.17359 Alpha virt. eigenvalues -- 2.17648 2.17985 2.18518 2.18675 2.19005 Alpha virt. eigenvalues -- 2.19918 2.20341 2.20797 2.21354 2.25020 Alpha virt. eigenvalues -- 2.25911 2.27285 2.29043 2.29376 2.30514 Alpha virt. eigenvalues -- 2.30971 2.31529 2.32057 2.32773 2.32958 Alpha virt. eigenvalues -- 2.33150 2.33890 2.34637 2.35942 2.36478 Alpha virt. eigenvalues -- 2.36588 2.36926 2.37419 2.37709 2.37978 Alpha virt. eigenvalues -- 2.38763 2.39108 2.39742 2.40596 2.40722 Alpha virt. eigenvalues -- 2.41739 2.42548 2.43682 2.44211 2.44852 Alpha virt. eigenvalues -- 2.46153 2.46356 2.46548 2.47546 2.48165 Alpha virt. eigenvalues -- 2.48563 2.50134 2.50537 2.51690 2.51857 Alpha virt. eigenvalues -- 2.52425 2.54037 2.57197 2.58906 2.59653 Alpha virt. eigenvalues -- 2.60202 2.60907 2.62119 2.62534 2.67084 Alpha virt. eigenvalues -- 2.67840 2.69545 2.70577 2.71179 2.71404 Alpha virt. eigenvalues -- 2.73835 2.73980 2.77944 2.78514 2.79250 Alpha virt. eigenvalues -- 2.82988 2.83461 2.83795 2.84934 2.85350 Alpha virt. eigenvalues -- 2.86355 2.88494 2.90239 2.90721 2.91356 Alpha virt. eigenvalues -- 2.91961 2.92171 2.94806 2.96167 2.97756 Alpha virt. eigenvalues -- 2.97957 3.00517 3.00993 3.01631 3.05690 Alpha virt. eigenvalues -- 3.05823 3.06372 3.08204 3.09945 3.10782 Alpha virt. eigenvalues -- 3.13782 3.13903 3.14673 3.14903 3.14972 Alpha virt. eigenvalues -- 3.15330 3.15663 3.16853 3.21384 3.21497 Alpha virt. eigenvalues -- 3.22892 3.24216 3.24913 3.27175 3.28069 Alpha virt. eigenvalues -- 3.30032 3.31074 3.31755 3.32161 3.35250 Alpha virt. eigenvalues -- 3.36123 3.38205 3.38796 3.39826 3.40032 Alpha virt. eigenvalues -- 3.40221 3.40505 3.41391 3.42252 3.44322 Alpha virt. eigenvalues -- 3.49503 3.49731 3.49973 3.50531 3.53863 Alpha virt. eigenvalues -- 3.59643 3.59859 3.63679 3.64364 3.66065 Alpha virt. eigenvalues -- 3.68436 3.69863 3.70999 3.71284 3.77236 Alpha virt. eigenvalues -- 3.77322 3.80792 3.85091 3.85335 3.85731 Alpha virt. eigenvalues -- 3.86085 3.86509 3.86743 3.86940 3.89507 Alpha virt. eigenvalues -- 3.90268 3.91739 3.92684 3.93990 3.96372 Alpha virt. eigenvalues -- 3.96780 3.97325 3.98699 3.99886 4.00838 Alpha virt. eigenvalues -- 4.03202 4.03230 4.04020 4.07564 4.07935 Alpha virt. eigenvalues -- 4.15733 4.19036 4.19775 4.24043 4.24610 Alpha virt. eigenvalues -- 4.25612 4.30086 4.32357 4.32605 4.33503 Alpha virt. eigenvalues -- 4.36393 4.36588 4.40642 4.40849 4.41193 Alpha virt. eigenvalues -- 4.41675 4.41744 4.50567 4.55078 4.55349 Alpha virt. eigenvalues -- 4.57693 4.57958 4.63977 4.67374 4.67738 Alpha virt. eigenvalues -- 4.69152 4.74193 4.74875 4.75586 4.76716 Alpha virt. eigenvalues -- 4.81383 4.85108 4.85775 4.86176 4.86729 Alpha virt. eigenvalues -- 4.87262 4.91333 4.96864 5.08055 5.08661 Alpha virt. eigenvalues -- 5.11013 5.11814 5.15168 5.22669 5.23446 Alpha virt. eigenvalues -- 5.30784 5.31474 5.32008 5.45090 5.45844 Alpha virt. eigenvalues -- 5.52049 5.54086 5.55840 5.63923 5.64479 Alpha virt. eigenvalues -- 5.65528 5.66563 5.68118 5.87851 5.87995 Alpha virt. eigenvalues -- 5.92330 5.93831 6.27039 6.27322 6.32459 Alpha virt. eigenvalues -- 6.90174 7.89499 7.97979 8.08919 8.11899 Alpha virt. eigenvalues -- 8.12298 8.12739 8.14055 8.14529 8.14597 Alpha virt. eigenvalues -- 8.15808 8.16203 8.16279 8.17838 8.18209 Alpha virt. eigenvalues -- 8.19008 8.19694 8.20331 8.21224 8.21986 Alpha virt. eigenvalues -- 8.23126 8.23587 8.24491 8.25117 8.25883 Alpha virt. eigenvalues -- 8.27151 8.27792 8.29446 8.29598 8.30027 Alpha virt. eigenvalues -- 8.30691 8.31843 8.33431 8.33807 8.35654 Alpha virt. eigenvalues -- 8.37354 8.42968 8.47022 9.25287 9.47810 Alpha virt. eigenvalues -- 9.50165 9.52805 9.54617 9.56345 10.80619 Alpha virt. eigenvalues -- 10.82323 10.83389 10.85463 10.86539 10.87822 Alpha virt. eigenvalues -- 10.88555 10.88809 10.89032 10.89516 10.91688 Alpha virt. eigenvalues -- 10.93403 10.96059 11.00389 11.13268 11.16796 Alpha virt. eigenvalues -- 11.22974 11.25590 11.26717 11.27071 11.45190 Alpha virt. eigenvalues -- 22.54932 22.70535 23.28975 23.29830 23.40071 Alpha virt. eigenvalues -- 23.40803 24.26889 24.96629 25.01103 25.02336 Alpha virt. eigenvalues -- 25.07988 25.26614 25.47813 26.61961 32.25184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972797 -0.000541 0.364835 0.027917 -0.000603 -0.000418 2 Cl -0.000541 16.832743 -0.015202 0.000000 -0.000000 -0.000000 3 Cl 0.364835 -0.015202 16.606395 -0.000167 0.000046 -0.000000 4 Cl 0.027917 0.000000 -0.000167 16.529337 0.386634 -0.050251 5 C -0.000603 -0.000000 0.000046 0.386634 4.785681 0.853200 6 N -0.000418 -0.000000 -0.000000 -0.050251 0.853200 6.275763 7 C 0.000059 0.000100 -0.000095 0.001385 -0.002223 -0.000444 8 C -0.000535 -0.000004 0.000093 -0.003060 0.003401 -0.001801 9 C 0.000072 0.000005 -0.000671 0.000471 0.001746 -0.001572 10 C 0.004231 -0.000243 -0.001518 -0.002606 -0.001416 -0.000293 11 C 0.000888 -0.008872 -0.002248 0.000864 -0.000238 0.000051 12 C -0.000270 0.000971 0.000944 -0.004818 0.000209 0.000064 13 H 0.000005 -0.000001 -0.000000 0.000091 -0.000047 -0.000008 14 H -0.000001 -0.000000 0.000000 -0.000197 0.000505 0.000866 15 H 0.000108 0.000000 0.000004 -0.000186 0.000562 0.000719 16 H -0.000024 -0.000013 -0.000170 -0.000039 -0.000103 -0.000008 17 H -0.000481 0.009474 -0.001727 -0.000030 -0.000007 -0.000000 18 H -0.000006 0.000774 0.000028 -0.000241 0.000004 0.000001 19 Al 0.007156 0.466075 0.187338 -0.000553 0.000048 0.000001 20 Cl 0.016599 -0.015518 -0.017390 -0.000898 0.000259 -0.000004 21 Cl 0.001869 -0.015349 -0.014815 0.000001 0.000000 -0.000000 22 Cl 0.503033 -0.000001 -0.012792 -0.003911 0.002490 -0.000746 23 Cl 0.505761 -0.000008 -0.012790 -0.002167 0.000273 0.000011 7 8 9 10 11 12 1 Al 0.000059 -0.000535 0.000072 0.004231 0.000888 -0.000270 2 Cl 0.000100 -0.000004 0.000005 -0.000243 -0.008872 0.000971 3 Cl -0.000095 0.000093 -0.000671 -0.001518 -0.002248 0.000944 4 Cl 0.001385 -0.003060 0.000471 -0.002606 0.000864 -0.004818 5 C -0.002223 0.003401 0.001746 -0.001416 -0.000238 0.000209 6 N -0.000444 -0.001801 -0.001572 -0.000293 0.000051 0.000064 7 C 4.952775 0.429779 -0.043505 -0.039556 -0.034299 0.459414 8 C 0.429779 5.058595 0.408964 -0.016940 -0.055051 -0.026184 9 C -0.043505 0.408964 5.018843 0.408263 -0.026069 -0.030427 10 C -0.039556 -0.016940 0.408263 5.081356 0.403903 -0.026077 11 C -0.034299 -0.055051 -0.026069 0.403903 5.028332 0.446576 12 C 0.459414 -0.026184 -0.030427 -0.026077 0.446576 4.956926 13 H 0.448554 -0.041497 0.008237 -0.003261 0.009338 -0.041610 14 H -0.040321 0.454644 -0.046764 0.009491 -0.003527 0.008723 15 H 0.008461 -0.043039 0.453759 -0.044004 0.009374 -0.003209 16 H -0.001376 0.005221 -0.026302 0.434147 -0.035572 0.004364 17 H 0.003122 -0.001015 0.003583 -0.033708 0.420682 -0.025499 18 H -0.035806 0.008025 -0.002998 0.009068 -0.043612 0.445259 19 Al -0.000088 0.000018 -0.000084 -0.000222 0.001926 0.000739 20 Cl -0.000581 0.000054 -0.000005 -0.000827 0.000282 0.000492 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000038 0.000001 22 Cl 0.000184 -0.000900 -0.001014 -0.002769 0.000156 -0.000125 23 Cl 0.000002 0.000000 0.000008 -0.000055 -0.000001 0.000002 13 14 15 16 17 18 1 Al 0.000005 -0.000001 0.000108 -0.000024 -0.000481 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000013 0.009474 0.000774 3 Cl -0.000000 0.000000 0.000004 -0.000170 -0.001727 0.000028 4 Cl 0.000091 -0.000197 -0.000186 -0.000039 -0.000030 -0.000241 5 C -0.000047 0.000505 0.000562 -0.000103 -0.000007 0.000004 6 N -0.000008 0.000866 0.000719 -0.000008 -0.000000 0.000001 7 C 0.448554 -0.040321 0.008461 -0.001376 0.003122 -0.035806 8 C -0.041497 0.454644 -0.043039 0.005221 -0.001015 0.008025 9 C 0.008237 -0.046764 0.453759 -0.026302 0.003583 -0.002998 10 C -0.003261 0.009491 -0.044004 0.434147 -0.033708 0.009068 11 C 0.009338 -0.003527 0.009374 -0.035572 0.420682 -0.043612 12 C -0.041610 0.008723 -0.003209 0.004364 -0.025499 0.445259 13 H 0.488012 -0.004509 -0.000100 0.000033 -0.000132 -0.004486 14 H -0.004509 0.482945 -0.004480 -0.000116 0.000040 -0.000111 15 H -0.000100 -0.004480 0.484453 -0.003562 -0.000142 0.000025 16 H 0.000033 -0.000116 -0.003562 0.472364 -0.002494 -0.000093 17 H -0.000132 0.000040 -0.000142 -0.002494 0.484287 -0.004579 18 H -0.004486 -0.000111 0.000025 -0.000093 -0.004579 0.490176 19 Al -0.000006 0.000001 -0.000003 -0.000012 0.001290 0.000333 20 Cl -0.000017 0.000000 0.000000 -0.000003 -0.001797 0.000943 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000004 -0.000000 22 Cl 0.000001 -0.000011 0.001306 0.000994 -0.000040 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000004 0.000002 0.000000 19 20 21 22 23 1 Al 0.007156 0.016599 0.001869 0.503033 0.505761 2 Cl 0.466075 -0.015518 -0.015349 -0.000001 -0.000008 3 Cl 0.187338 -0.017390 -0.014815 -0.012792 -0.012790 4 Cl -0.000553 -0.000898 0.000001 -0.003911 -0.002167 5 C 0.000048 0.000259 0.000000 0.002490 0.000273 6 N 0.000001 -0.000004 -0.000000 -0.000746 0.000011 7 C -0.000088 -0.000581 -0.000000 0.000184 0.000002 8 C 0.000018 0.000054 0.000000 -0.000900 0.000000 9 C -0.000084 -0.000005 -0.000000 -0.001014 0.000008 10 C -0.000222 -0.000827 0.000009 -0.002769 -0.000055 11 C 0.001926 0.000282 -0.000038 0.000156 -0.000001 12 C 0.000739 0.000492 0.000001 -0.000125 0.000002 13 H -0.000006 -0.000017 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000011 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001306 0.000001 16 H -0.000012 -0.000003 0.000001 0.000994 -0.000004 17 H 0.001290 -0.001797 0.000004 -0.000040 0.000002 18 H 0.000333 0.000943 -0.000000 -0.000000 0.000000 19 Al 10.898297 0.439166 0.470567 0.000013 0.003386 20 Cl 0.439166 16.870199 -0.015800 -0.000043 -0.005509 21 Cl 0.470567 -0.015800 16.832589 -0.000003 -0.001088 22 Cl 0.000013 -0.000043 -0.000003 16.665289 -0.011596 23 Cl 0.003386 -0.005509 -0.001088 -0.011596 16.659522 Mulliken charges: 1 1 Al 0.597550 2 Cl -0.254391 3 Cl -0.080097 4 Cl 0.122423 5 C -0.030422 6 N -0.075128 7 C -0.105543 8 C -0.178770 9 C -0.124540 10 C -0.176973 11 C -0.112846 12 C -0.166466 13 H 0.141404 14 H 0.142822 15 H 0.139952 16 H 0.152765 17 H 0.149166 18 H 0.137298 19 Al 0.524614 20 Cl -0.269605 21 Cl -0.257948 22 Cl -0.139514 23 Cl -0.135752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.597550 2 Cl -0.254391 3 Cl -0.080097 4 Cl 0.122423 5 C -0.030422 6 N -0.075128 7 C 0.035861 8 C -0.035948 9 C 0.015412 10 C -0.024208 11 C 0.036320 12 C -0.029168 19 Al 0.524614 20 Cl -0.269605 21 Cl -0.257948 22 Cl -0.139514 23 Cl -0.135752 Electronic spatial extent (au): = 8385.1138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5578 Y= -2.0429 Z= -2.0818 Tot= 2.9696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.2406 YY= -163.5028 ZZ= -152.5840 XY= -12.3353 XZ= -5.2139 YZ= 9.6988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1315 YY= 5.6064 ZZ= 16.5251 XY= -12.3353 XZ= -5.2139 YZ= 9.6988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.2744 YYY= -43.5618 ZZZ= -2.6744 XYY= 24.3421 XXY= 34.6111 XXZ= -8.5675 XZZ= 2.0531 YZZ= -15.2087 YYZ= 9.3331 XYZ= -8.2355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6971.4474 YYYY= -3523.4588 ZZZZ= -1448.8349 XXXY= -247.6220 XXXZ= 58.8819 YYYX= -18.7909 YYYZ= 104.0905 ZZZX= -34.0017 ZZZY= 22.2201 XXYY= -1766.7126 XXZZ= -1265.8824 YYZZ= -805.6293 XXYZ= 105.5613 YYXZ= -42.9532 ZZXY= 0.5858 N-N= 2.477511790070D+03 E-N=-1.452789240401D+04 KE= 4.024837813971D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26239 LenP2D= 57783. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000152572 0.000209258 0.000348861 2 17 -0.000070514 -0.000104502 -0.000017082 3 17 -0.000263686 -0.000319882 -0.000312871 4 17 0.001584202 0.000517586 -0.000240533 5 6 0.003840970 0.001477868 -0.000748469 6 7 -0.005536036 -0.001993905 0.000951620 7 6 0.000760491 0.000111176 0.000116631 8 6 0.000061959 -0.000238329 0.000421624 9 6 0.000588066 0.000257371 -0.000153453 10 6 -0.000829255 -0.000007299 -0.000192915 11 6 -0.000244828 0.000232081 -0.000467856 12 6 -0.000518994 -0.000257902 0.000209355 13 1 0.000342219 -0.000190247 0.000486198 14 1 0.000761139 0.000039863 0.000337335 15 1 0.000117132 0.000037757 -0.000048889 16 1 -0.000379050 0.000244378 -0.000478950 17 1 -0.000645651 -0.000069764 -0.000324340 18 1 -0.000101036 -0.000070112 0.000045674 19 13 -0.000064325 0.000435394 0.000090333 20 17 -0.000201210 -0.000040956 -0.000093349 21 17 0.000402049 -0.000262023 0.000000668 22 17 0.000282279 -0.000015861 0.000007877 23 17 -0.000038493 0.000008051 0.000062529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536036 RMS 0.000945619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 26 27 29 DE= -1.13D-05 DEPred=-2.57D-04 R= 4.40D-02 Trust test= 4.40D-02 RLast= 3.08D-01 DXMaxT set to 1.44D-01 ITU= -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 ITU= 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00008 0.00023 0.00034 0.00046 0.00071 Eigenvalues --- 0.00130 0.00156 0.00223 0.00235 0.00274 Eigenvalues --- 0.00488 0.00709 0.00819 0.01579 0.01585 Eigenvalues --- 0.01648 0.02375 0.02766 0.03250 0.03379 Eigenvalues --- 0.04590 0.05343 0.06472 0.06779 0.06780 Eigenvalues --- 0.06891 0.07047 0.07081 0.07105 0.07619 Eigenvalues --- 0.09518 0.09524 0.09538 0.10485 0.12685 Eigenvalues --- 0.12751 0.16277 0.18242 0.20383 0.23044 Eigenvalues --- 0.26796 0.29747 0.29762 0.30985 0.33725 Eigenvalues --- 0.42437 0.43298 0.43544 0.58715 0.58947 Eigenvalues --- 0.64405 0.66101 0.67266 0.67320 0.76285 Eigenvalues --- 0.99247 1.07742 1.21597 1.21679 1.46730 Eigenvalues --- 1.57564 1.57609 2.90202 RFO step: Lambda=-1.90973293D-04 EMin=-7.66217821D-05 Quartic linear search produced a step of -0.37332. Maximum step size ( 0.144) exceeded in Quadratic search. -- Step size scaled by 0.126 B after Tr= 0.000754 -0.002012 -0.001219 Rot= 1.000000 0.000030 0.000586 -0.000070 Ang= 0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.45031 0.00015 0.00120 -0.00799 -0.00495 -2.45526 Y1 5.30583 0.00021 0.00560 -0.00995 -0.00680 5.29904 Z1 -1.55660 0.00035 -0.00197 -0.00496 -0.01134 -1.56795 X2 -7.77953 -0.00007 0.00471 -0.00395 0.00346 -7.77607 Y2 -3.23034 -0.00010 -0.00557 -0.00449 -0.01324 -3.24358 Z2 -1.28483 -0.00002 0.02374 -0.00747 0.00614 -1.27869 X3 -4.58231 -0.00026 0.00833 -0.01933 -0.00698 -4.58929 Y3 2.18131 -0.00032 -0.01024 0.00430 -0.00878 2.17253 Z3 -3.04044 -0.00031 0.02154 -0.02223 -0.00742 -3.04786 X4 1.29051 0.00158 -0.02057 0.03332 0.00913 1.29964 Y4 2.64443 0.00052 0.00047 0.00626 0.00511 2.64954 Z4 3.42174 -0.00024 -0.02927 0.02868 -0.00045 3.42129 X5 4.11353 0.00384 -0.02143 0.03040 0.00593 4.11946 Y5 3.68177 0.00148 0.00598 0.00354 0.00825 3.69002 Z5 2.79331 -0.00075 -0.02196 0.02151 0.00294 2.79625 X6 6.11571 -0.00554 -0.02271 0.02905 0.00369 6.11940 Y6 4.42112 -0.00199 0.00908 0.00011 0.00818 4.42929 Z6 2.36705 0.00095 -0.01546 0.01970 0.00993 2.37697 X7 3.23178 0.00076 -0.00813 0.01219 0.00324 3.23502 Y7 -3.87464 0.00011 -0.00981 -0.00165 -0.01291 -3.88755 Z7 1.81845 0.00012 -0.00004 -0.00797 -0.00521 1.81324 X8 4.90078 0.00006 0.00253 0.00429 0.00743 4.90821 Y8 -2.41122 -0.00024 -0.01153 -0.00380 -0.01663 -2.42785 Z8 0.41982 0.00042 0.01106 -0.01991 -0.00417 0.41564 X9 4.08751 0.00059 0.01503 -0.01353 0.00450 4.09201 Y9 -1.22247 0.00026 -0.00289 0.00462 0.00018 -1.22229 Z9 -1.77096 -0.00015 0.01009 -0.00964 0.00410 -1.76686 X10 1.60766 -0.00083 0.01680 -0.02357 -0.00280 1.60486 Y10 -1.50845 -0.00001 0.00750 0.01553 0.02110 -1.48735 Z10 -2.56986 -0.00019 -0.00186 0.01237 0.01125 -2.55861 X11 -0.05942 -0.00024 0.00638 -0.01551 -0.00660 -0.06602 Y11 -2.97453 0.00023 0.00829 0.01760 0.02380 -2.95072 Z11 -1.17270 -0.00047 -0.01330 0.02417 0.00975 -1.16295 X12 0.75012 -0.00052 -0.00619 0.00240 -0.00365 0.74647 Y12 -4.15385 -0.00026 -0.00020 0.00934 0.00729 -4.14656 Z12 1.02371 0.00021 -0.01241 0.01424 0.00173 1.02544 X13 3.86468 0.00034 -0.01803 0.02627 0.00556 3.87024 Y13 -4.79384 -0.00019 -0.01637 -0.00849 -0.02612 -4.81995 Z13 3.52998 0.00049 0.00082 -0.01602 -0.01159 3.51839 X14 6.83331 0.00076 0.00113 0.01219 0.01318 6.84649 Y14 -2.18789 0.00004 -0.01945 -0.01273 -0.03317 -2.22106 Z14 1.04253 0.00034 0.02048 -0.03725 -0.00983 1.03270 X15 5.38493 0.00012 0.02343 -0.01946 0.00807 5.39300 Y15 -0.07265 0.00004 -0.00421 0.00246 -0.00317 -0.07583 Z15 -2.85462 -0.00005 0.01881 -0.01913 0.00478 -2.84983 X16 0.97983 -0.00038 0.02634 -0.03726 -0.00509 0.97474 Y16 -0.59449 0.00024 0.01497 0.02157 0.03441 -0.56008 Z16 -4.28660 -0.00048 -0.00208 0.01979 0.01766 -4.26893 X17 -1.99020 -0.00065 0.00794 -0.02285 -0.01162 -2.00182 Y17 -3.21124 -0.00007 0.01572 0.02507 0.03839 -3.17285 Z17 -1.79885 -0.00032 -0.02275 0.04089 0.01476 -1.78409 X18 -0.55458 -0.00010 -0.01442 0.00867 -0.00673 -0.56132 Y18 -5.28901 -0.00007 0.00080 0.01106 0.00989 -5.27911 Z18 2.11414 0.00005 -0.02123 0.02361 0.00083 2.11497 X19 -7.27851 -0.00006 0.00288 -0.00614 -0.00283 -7.28134 Y19 0.40659 0.00044 -0.00362 -0.00274 -0.00938 0.39721 Z19 0.23163 0.00009 0.02140 -0.01196 -0.00033 0.23130 X20 -4.92817 -0.00020 -0.00461 0.00615 -0.00184 -4.93001 Y20 0.66538 -0.00004 -0.00153 0.00643 0.00241 0.66779 Z20 3.44841 -0.00009 0.02716 -0.02227 -0.00214 3.44627 X21 -10.42541 0.00040 0.00358 -0.01027 -0.00657 -10.43198 Y21 2.83287 -0.00026 -0.00292 -0.00939 -0.01577 2.81710 Z21 0.19292 0.00000 0.01241 -0.00381 -0.00501 0.18791 X22 1.02450 0.00028 -0.01052 0.00668 -0.00014 1.02435 Y22 5.84671 -0.00002 0.01324 -0.02477 -0.01359 5.83312 Z22 -3.20130 0.00001 -0.02661 0.01908 -0.00790 -3.20920 X23 -4.13640 -0.00004 0.00629 -0.00904 -0.00437 -4.14077 Y23 7.53861 0.00001 0.00668 -0.00360 0.00055 7.53916 Z23 1.13307 0.00006 0.00143 -0.01338 -0.01847 1.11460 Item Value Threshold Converged? Maximum Force 0.005536 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.038386 0.001800 NO RMS Displacement 0.011913 0.001200 NO Predicted change in Energy=-3.062008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.299268 2.804129 -0.829721 2 17 0 -4.114918 -1.716429 -0.676654 3 17 0 -2.428547 1.149655 -1.612858 4 17 0 0.687737 1.402074 1.810470 5 6 0 2.179922 1.952676 1.479712 6 7 0 3.238247 2.343881 1.257840 7 6 0 1.711898 -2.057203 0.959526 8 6 0 2.597315 -1.284763 0.219950 9 6 0 2.165396 -0.646806 -0.934982 10 6 0 0.849253 -0.787072 -1.353960 11 6 0 -0.034936 -1.561456 -0.615408 12 6 0 0.395017 -2.194266 0.542642 13 1 0 2.048043 -2.550610 1.861850 14 1 0 3.623005 -1.175334 0.546481 15 1 0 2.853855 -0.040127 -1.508068 16 1 0 0.515811 -0.296381 -2.259023 17 1 0 -1.059320 -1.679001 -0.944101 18 1 0 -0.297037 -2.793587 1.119194 19 13 0 -3.853119 0.210195 0.122398 20 17 0 -2.608849 0.353380 1.823685 21 17 0 -5.520364 1.490745 0.099440 22 17 0 0.542064 3.086752 -1.698236 23 17 0 -2.191203 3.989552 0.589823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.327923 0.000000 3 Cl 2.150781 3.454673 0.000000 4 Cl 3.589506 6.243104 4.636175 0.000000 5 C 4.261832 7.598504 5.607746 1.624555 0.000000 6 N 5.015852 8.619596 6.463717 2.774437 1.149922 7 C 5.991750 6.061765 5.834756 3.706697 4.070475 8 C 5.744928 6.785595 5.877487 3.659963 3.498890 9 C 4.891209 6.375985 4.979066 3.730803 3.547995 10 C 4.217546 5.095631 3.816007 3.851242 4.160120 11 C 4.550032 4.083383 3.751586 3.897390 4.652338 12 C 5.453250 4.696225 4.878576 3.824491 4.610978 13 H 6.864567 6.717288 6.767970 4.180524 4.521395 14 H 6.477562 7.852662 6.832978 4.105665 3.569013 15 H 5.079209 7.215611 5.415748 4.217191 3.654077 16 H 3.866597 5.095496 3.343320 4.413057 4.669653 17 H 4.491003 3.067509 3.212991 4.486969 5.436601 18 H 6.011419 4.354487 5.249438 4.364769 5.365847 19 Al 3.762603 2.102119 2.433743 4.988942 6.424650 20 Cl 3.842101 3.578275 3.532194 3.459395 5.060474 21 Cl 4.517297 3.586581 3.550724 6.440187 7.836640 22 Cl 2.055406 6.767693 3.547416 3.894917 3.750741 23 Cl 2.053262 6.153281 3.601826 4.058733 4.903825 6 7 8 9 10 6 N 0.000000 7 C 4.667791 0.000000 8 C 3.828194 1.388380 0.000000 9 C 3.860529 2.405003 1.388311 0.000000 10 C 4.725638 2.776618 2.404289 1.388326 0.000000 11 C 5.429037 2.403666 2.775451 2.404200 1.388136 12 C 5.402800 1.388076 2.404463 2.777093 2.404917 13 H 5.073210 1.081958 2.144739 3.385338 3.858575 14 H 3.610947 2.144908 1.081960 2.144457 3.384689 15 H 3.671715 3.385510 2.144988 1.081879 2.144785 16 H 5.172133 3.858779 3.384503 2.144065 1.082174 17 H 6.284998 3.383265 3.857643 3.385898 2.146200 18 H 6.237871 2.145594 3.385626 3.859000 3.384756 19 Al 7.491950 6.067231 6.622123 6.170497 5.028567 20 Cl 6.202484 5.022602 5.688551 5.603930 4.832860 21 Cl 8.875978 8.101437 8.579899 8.044256 6.919020 22 Cl 4.069354 5.906986 5.197464 4.142128 3.901205 23 Cl 5.712566 7.206533 7.133379 6.542232 5.986552 11 12 13 14 15 11 C 0.000000 12 C 1.387944 0.000000 13 H 3.384382 2.144712 0.000000 14 H 3.857410 3.384988 2.470240 0.000000 15 H 3.384730 3.858965 4.278809 2.470113 0.000000 16 H 2.145975 3.386131 4.940737 4.277624 2.469018 17 H 1.082228 2.142661 4.276537 4.939603 4.279825 18 H 2.143755 1.081913 2.471837 4.279424 4.940867 19 Al 4.273362 4.899459 6.743253 7.615245 6.906850 20 Cl 4.029987 4.141833 5.488284 6.542493 6.410660 21 Cl 6.317978 6.983370 8.758963 9.534621 8.663439 22 Cl 4.807420 5.738668 6.835352 5.718070 3.893316 23 Cl 6.075834 6.703011 7.897024 7.777077 6.789114 16 17 18 19 20 16 H 0.000000 17 H 2.474206 0.000000 18 H 4.278914 2.465879 0.000000 19 Al 5.001533 3.537202 4.760465 0.000000 20 Cl 5.182103 3.767261 3.967894 2.112603 0.000000 21 Cl 6.722467 5.571102 6.832169 2.102389 3.569810 22 Cl 3.429396 5.083852 6.574221 5.559399 5.459259 23 Cl 5.814900 5.980516 7.062511 4.154996 3.862459 21 22 23 21 Cl 0.000000 22 Cl 6.521649 0.000000 23 Cl 4.191399 3.677093 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.215726 -1.952384 -0.799263 2 17 0 2.840784 2.678598 -0.576005 3 17 0 1.333027 -0.273896 -1.547712 4 17 0 -2.000935 -0.566680 1.660573 5 6 0 -3.444719 -1.183837 1.243698 6 7 0 -4.469570 -1.621937 0.960733 7 6 0 -3.094025 2.827672 0.649073 8 6 0 -3.896233 2.003068 -0.128160 9 6 0 -3.361557 1.354960 -1.233368 10 6 0 -2.025830 1.537096 -1.565194 11 6 0 -1.224848 2.363568 -0.789118 12 6 0 -1.757586 3.006688 0.319473 13 1 0 -3.510268 3.329068 1.512773 14 1 0 -4.937183 1.861010 0.130455 15 1 0 -3.985223 0.707775 -1.835576 16 1 0 -1.612195 1.038239 -2.431882 17 1 0 -0.185359 2.513629 -1.050196 18 1 0 -1.130297 3.646749 0.925581 19 13 0 2.597465 0.763020 0.254815 20 17 0 1.244739 0.611859 1.870480 21 17 0 4.309603 -0.450624 0.380085 22 17 0 -1.549044 -2.328707 -1.783470 23 17 0 1.051523 -3.066812 0.709173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2587366 0.1639004 0.1299412 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2477.1290715752 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2477.1073842773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26232 LenP2D= 57780. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.37D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 0.000253 0.000452 Ang= 0.06 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20561772. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2604 1412. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2613 1285. Error on total polarization charges = 0.01925 SCF Done: E(RwB97XD) = -4031.88278300 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78484-101.75275-101.71406-101.71394-101.69018 Alpha occ. eigenvalues -- -101.68590-101.68440 -56.28783 -56.25095 -14.46629 Alpha occ. eigenvalues -- -10.39413 -10.29242 -10.29194 -10.29190 -10.29147 Alpha occ. eigenvalues -- -10.29121 -10.29093 -9.66847 -9.64036 -9.60123 Alpha occ. eigenvalues -- -9.60108 -9.57769 -9.57341 -9.57189 -7.41608 Alpha occ. eigenvalues -- -7.40590 -7.40552 -7.38304 -7.38060 -7.37896 Alpha occ. eigenvalues -- -7.34444 -7.34429 -7.34064 -7.34055 -7.34019 Alpha occ. eigenvalues -- -7.34001 -7.32054 -7.31729 -7.31683 -7.31633 Alpha occ. eigenvalues -- -7.31483 -7.31284 -7.31264 -7.31131 -7.31112 Alpha occ. eigenvalues -- -4.35579 -4.31808 -2.89830 -2.89396 -2.89255 Alpha occ. eigenvalues -- -2.85958 -2.85638 -2.85618 -1.07177 -1.01210 Alpha occ. eigenvalues -- -0.98518 -0.96481 -0.94637 -0.93745 -0.92613 Alpha occ. eigenvalues -- -0.91175 -0.90872 -0.85203 -0.85185 -0.70201 Alpha occ. eigenvalues -- -0.70181 -0.67061 -0.62151 -0.58871 -0.55654 Alpha occ. eigenvalues -- -0.55161 -0.54052 -0.53897 -0.53709 -0.51609 Alpha occ. eigenvalues -- -0.51419 -0.51127 -0.50792 -0.49562 -0.49327 Alpha occ. eigenvalues -- -0.48353 -0.47217 -0.46833 -0.46534 -0.45231 Alpha occ. eigenvalues -- -0.45110 -0.44259 -0.43523 -0.43169 -0.42867 Alpha occ. eigenvalues -- -0.42809 -0.42511 -0.42440 -0.42288 -0.42201 Alpha occ. eigenvalues -- -0.41454 -0.41166 -0.40124 -0.33915 -0.33857 Alpha virt. eigenvalues -- 0.00100 0.01301 0.04671 0.04907 0.05709 Alpha virt. eigenvalues -- 0.06748 0.07597 0.07795 0.08733 0.10183 Alpha virt. eigenvalues -- 0.10616 0.12156 0.12514 0.14103 0.14915 Alpha virt. eigenvalues -- 0.15375 0.15657 0.17162 0.17252 0.17920 Alpha virt. eigenvalues -- 0.18733 0.19026 0.19421 0.20023 0.20481 Alpha virt. eigenvalues -- 0.21290 0.21726 0.22540 0.22750 0.23707 Alpha virt. eigenvalues -- 0.24136 0.24827 0.25923 0.26167 0.27016 Alpha virt. eigenvalues -- 0.27814 0.28065 0.28672 0.28832 0.29451 Alpha virt. eigenvalues -- 0.29596 0.30117 0.30360 0.30823 0.30929 Alpha virt. eigenvalues -- 0.31354 0.31723 0.32534 0.33404 0.33699 Alpha virt. eigenvalues -- 0.34230 0.34697 0.34833 0.36343 0.37949 Alpha virt. eigenvalues -- 0.38704 0.38967 0.39546 0.39667 0.40307 Alpha virt. eigenvalues -- 0.40690 0.40921 0.41512 0.41786 0.42099 Alpha virt. eigenvalues -- 0.42323 0.42583 0.42974 0.43509 0.44335 Alpha virt. eigenvalues -- 0.44926 0.45706 0.46197 0.46697 0.47017 Alpha virt. eigenvalues -- 0.48342 0.48445 0.48793 0.49172 0.49533 Alpha virt. eigenvalues -- 0.49717 0.50214 0.50912 0.51201 0.51325 Alpha virt. eigenvalues -- 0.52016 0.52323 0.52549 0.52768 0.53517 Alpha virt. eigenvalues -- 0.53741 0.54008 0.54744 0.54917 0.56374 Alpha virt. eigenvalues -- 0.56861 0.57055 0.57229 0.57699 0.58040 Alpha virt. eigenvalues -- 0.58269 0.59082 0.59471 0.60248 0.60947 Alpha virt. eigenvalues -- 0.61194 0.62036 0.62259 0.62592 0.63531 Alpha virt. eigenvalues -- 0.64506 0.64915 0.66058 0.66376 0.67328 Alpha virt. eigenvalues -- 0.67606 0.68072 0.68581 0.69600 0.70655 Alpha virt. eigenvalues -- 0.71115 0.71543 0.72547 0.72829 0.73613 Alpha virt. eigenvalues -- 0.74149 0.75042 0.75764 0.76106 0.76409 Alpha virt. eigenvalues -- 0.77390 0.78353 0.78614 0.79813 0.81424 Alpha virt. eigenvalues -- 0.81454 0.82189 0.82720 0.83286 0.83634 Alpha virt. eigenvalues -- 0.84072 0.84859 0.85645 0.86057 0.87269 Alpha virt. eigenvalues -- 0.87552 0.88189 0.88818 0.89248 0.90229 Alpha virt. eigenvalues -- 0.90923 0.90990 0.92732 0.93465 0.94395 Alpha virt. eigenvalues -- 0.95453 0.96735 0.97827 0.98563 1.00908 Alpha virt. eigenvalues -- 1.02562 1.03556 1.04037 1.04609 1.05081 Alpha virt. eigenvalues -- 1.06136 1.06693 1.08647 1.08845 1.09786 Alpha virt. eigenvalues -- 1.10136 1.10788 1.12168 1.12383 1.12999 Alpha virt. eigenvalues -- 1.13506 1.14128 1.15495 1.16363 1.17032 Alpha virt. eigenvalues -- 1.17173 1.17967 1.18133 1.18278 1.18495 Alpha virt. eigenvalues -- 1.18973 1.19289 1.19599 1.20204 1.21243 Alpha virt. eigenvalues -- 1.21851 1.23647 1.25394 1.25813 1.27007 Alpha virt. eigenvalues -- 1.27659 1.28020 1.28692 1.29586 1.30851 Alpha virt. eigenvalues -- 1.32312 1.32736 1.34167 1.35054 1.35538 Alpha virt. eigenvalues -- 1.37989 1.38398 1.39996 1.41814 1.43418 Alpha virt. eigenvalues -- 1.43886 1.44978 1.46280 1.48480 1.49494 Alpha virt. eigenvalues -- 1.52176 1.55623 1.55953 1.58001 1.59301 Alpha virt. eigenvalues -- 1.62210 1.64269 1.65717 1.66411 1.66892 Alpha virt. eigenvalues -- 1.68608 1.69098 1.69923 1.71264 1.72333 Alpha virt. eigenvalues -- 1.76102 1.78128 1.79601 1.81426 1.81862 Alpha virt. eigenvalues -- 1.82951 1.83322 1.83591 1.84045 1.84222 Alpha virt. eigenvalues -- 1.85034 1.85407 1.86382 1.86973 1.87193 Alpha virt. eigenvalues -- 1.87358 1.87956 1.88464 1.88524 1.89587 Alpha virt. eigenvalues -- 1.90120 1.90162 1.91225 1.91994 1.92085 Alpha virt. eigenvalues -- 1.92543 1.92975 1.94247 1.95056 1.95462 Alpha virt. eigenvalues -- 1.96120 1.96736 1.96775 1.98021 1.98531 Alpha virt. eigenvalues -- 1.98872 1.99631 2.00416 2.00989 2.01990 Alpha virt. eigenvalues -- 2.02518 2.02747 2.03437 2.04405 2.05231 Alpha virt. eigenvalues -- 2.05576 2.06700 2.07293 2.08298 2.08502 Alpha virt. eigenvalues -- 2.09084 2.09750 2.10188 2.11872 2.12010 Alpha virt. eigenvalues -- 2.12616 2.12940 2.13568 2.13805 2.14114 Alpha virt. eigenvalues -- 2.14455 2.14744 2.14973 2.15238 2.15610 Alpha virt. eigenvalues -- 2.16753 2.16883 2.17078 2.17178 2.17398 Alpha virt. eigenvalues -- 2.17645 2.17965 2.18518 2.18700 2.19022 Alpha virt. eigenvalues -- 2.19899 2.20341 2.20787 2.21356 2.25021 Alpha virt. eigenvalues -- 2.25906 2.27271 2.29060 2.29361 2.30512 Alpha virt. eigenvalues -- 2.30944 2.31563 2.32082 2.32805 2.32968 Alpha virt. eigenvalues -- 2.33141 2.33907 2.34659 2.35958 2.36475 Alpha virt. eigenvalues -- 2.36570 2.36892 2.37335 2.37634 2.37945 Alpha virt. eigenvalues -- 2.38744 2.39114 2.39737 2.40534 2.40675 Alpha virt. eigenvalues -- 2.41714 2.42524 2.43668 2.44208 2.44825 Alpha virt. eigenvalues -- 2.45985 2.46281 2.46546 2.47508 2.48177 Alpha virt. eigenvalues -- 2.48494 2.50111 2.50556 2.51646 2.51861 Alpha virt. eigenvalues -- 2.52434 2.54023 2.57183 2.58907 2.59649 Alpha virt. eigenvalues -- 2.60143 2.60978 2.62108 2.62745 2.67126 Alpha virt. eigenvalues -- 2.67824 2.69517 2.70544 2.71173 2.71370 Alpha virt. eigenvalues -- 2.73776 2.73967 2.77931 2.78468 2.79233 Alpha virt. eigenvalues -- 2.83017 2.83506 2.83859 2.84931 2.85356 Alpha virt. eigenvalues -- 2.86371 2.88456 2.90215 2.90704 2.91392 Alpha virt. eigenvalues -- 2.91946 2.92132 2.94809 2.96137 2.97874 Alpha virt. eigenvalues -- 2.98049 3.00530 3.01016 3.01619 3.05858 Alpha virt. eigenvalues -- 3.05931 3.06429 3.08155 3.09919 3.10660 Alpha virt. eigenvalues -- 3.13623 3.13866 3.14590 3.14852 3.14872 Alpha virt. eigenvalues -- 3.15299 3.15589 3.16796 3.21401 3.21525 Alpha virt. eigenvalues -- 3.22858 3.24203 3.24916 3.27050 3.27940 Alpha virt. eigenvalues -- 3.30021 3.31029 3.31690 3.32130 3.35248 Alpha virt. eigenvalues -- 3.36097 3.38205 3.38788 3.39816 3.39970 Alpha virt. eigenvalues -- 3.40138 3.40488 3.41335 3.42224 3.44224 Alpha virt. eigenvalues -- 3.49507 3.49657 3.49946 3.50494 3.53822 Alpha virt. eigenvalues -- 3.59616 3.59693 3.63509 3.64259 3.65973 Alpha virt. eigenvalues -- 3.68299 3.69805 3.71140 3.71422 3.77136 Alpha virt. eigenvalues -- 3.77165 3.80742 3.84962 3.85185 3.85636 Alpha virt. eigenvalues -- 3.85985 3.86429 3.86607 3.86727 3.89348 Alpha virt. eigenvalues -- 3.90255 3.91661 3.92618 3.93975 3.96315 Alpha virt. eigenvalues -- 3.96665 3.97185 3.98634 3.99854 4.00880 Alpha virt. eigenvalues -- 4.03263 4.03286 4.04015 4.07442 4.07801 Alpha virt. eigenvalues -- 4.15661 4.18900 4.19719 4.23887 4.24523 Alpha virt. eigenvalues -- 4.25469 4.30001 4.32259 4.32541 4.33316 Alpha virt. eigenvalues -- 4.36163 4.36429 4.40519 4.40740 4.40979 Alpha virt. eigenvalues -- 4.41491 4.41650 4.51018 4.55274 4.55552 Alpha virt. eigenvalues -- 4.57586 4.57698 4.63876 4.67524 4.67853 Alpha virt. eigenvalues -- 4.69060 4.74101 4.74714 4.75512 4.76516 Alpha virt. eigenvalues -- 4.81350 4.85006 4.85454 4.85981 4.86720 Alpha virt. eigenvalues -- 4.86958 4.91070 4.96593 5.07922 5.08394 Alpha virt. eigenvalues -- 5.11179 5.11944 5.14933 5.22427 5.23217 Alpha virt. eigenvalues -- 5.30563 5.31140 5.31984 5.44869 5.45503 Alpha virt. eigenvalues -- 5.52337 5.53749 5.55603 5.63684 5.64364 Alpha virt. eigenvalues -- 5.65797 5.66920 5.68187 5.87542 5.87606 Alpha virt. eigenvalues -- 5.92086 5.94624 6.26618 6.26887 6.32211 Alpha virt. eigenvalues -- 6.89840 7.89543 7.97872 8.08945 8.11903 Alpha virt. eigenvalues -- 8.12266 8.12729 8.14046 8.14547 8.14611 Alpha virt. eigenvalues -- 8.15814 8.16215 8.16294 8.17864 8.18238 Alpha virt. eigenvalues -- 8.19015 8.19726 8.20370 8.21258 8.22052 Alpha virt. eigenvalues -- 8.23136 8.23593 8.24491 8.25114 8.25878 Alpha virt. eigenvalues -- 8.27152 8.27806 8.29442 8.29581 8.30030 Alpha virt. eigenvalues -- 8.30695 8.31845 8.33427 8.33811 8.35647 Alpha virt. eigenvalues -- 8.37330 8.42928 8.47184 9.25281 9.47772 Alpha virt. eigenvalues -- 9.50171 9.52806 9.54595 9.56363 10.80618 Alpha virt. eigenvalues -- 10.82331 10.83399 10.85477 10.86561 10.87824 Alpha virt. eigenvalues -- 10.88543 10.88818 10.89050 10.89548 10.91690 Alpha virt. eigenvalues -- 10.93394 10.96062 11.00345 11.13235 11.16786 Alpha virt. eigenvalues -- 11.22959 11.25605 11.26716 11.27049 11.45222 Alpha virt. eigenvalues -- 22.55047 22.70511 23.28639 23.29198 23.39479 Alpha virt. eigenvalues -- 23.40203 24.26101 24.96644 25.01115 25.02358 Alpha virt. eigenvalues -- 25.08002 25.26677 25.47777 26.63374 32.25414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972894 -0.000535 0.364602 0.027601 -0.000601 -0.000408 2 Cl -0.000535 16.832804 -0.015166 0.000000 -0.000000 -0.000000 3 Cl 0.364602 -0.015166 16.608082 -0.000162 0.000043 -0.000000 4 Cl 0.027601 0.000000 -0.000162 16.529757 0.387004 -0.050460 5 C -0.000601 -0.000000 0.000043 0.387004 4.786268 0.854905 6 N -0.000408 -0.000000 -0.000000 -0.050460 0.854905 6.271343 7 C 0.000059 0.000100 -0.000099 0.001355 -0.002149 -0.000425 8 C -0.000534 -0.000003 0.000094 -0.002811 0.003233 -0.001738 9 C 0.000040 0.000005 -0.000675 0.000185 0.001907 -0.001514 10 C 0.004400 -0.000249 -0.001490 -0.002340 -0.001472 -0.000315 11 C 0.000914 -0.008974 -0.002226 0.000563 -0.000237 0.000054 12 C -0.000266 0.000981 0.000989 -0.004668 0.000201 0.000062 13 H 0.000005 -0.000001 -0.000000 0.000074 -0.000046 -0.000008 14 H -0.000002 -0.000000 0.000000 -0.000187 0.000508 0.000819 15 H 0.000110 0.000000 0.000004 -0.000192 0.000566 0.000710 16 H -0.000043 -0.000013 -0.000243 -0.000029 -0.000106 -0.000009 17 H -0.000506 0.009524 -0.001874 -0.000033 -0.000007 -0.000000 18 H -0.000006 0.000794 0.000030 -0.000238 0.000004 0.000001 19 Al 0.007167 0.465987 0.186889 -0.000546 0.000047 0.000001 20 Cl 0.016645 -0.015496 -0.017352 -0.000863 0.000258 -0.000004 21 Cl 0.001856 -0.015373 -0.014803 0.000001 0.000000 -0.000000 22 Cl 0.502595 -0.000001 -0.012769 -0.003913 0.002472 -0.000726 23 Cl 0.506017 -0.000008 -0.012779 -0.002117 0.000270 0.000011 7 8 9 10 11 12 1 Al 0.000059 -0.000534 0.000040 0.004400 0.000914 -0.000266 2 Cl 0.000100 -0.000003 0.000005 -0.000249 -0.008974 0.000981 3 Cl -0.000099 0.000094 -0.000675 -0.001490 -0.002226 0.000989 4 Cl 0.001355 -0.002811 0.000185 -0.002340 0.000563 -0.004668 5 C -0.002149 0.003233 0.001907 -0.001472 -0.000237 0.000201 6 N -0.000425 -0.001738 -0.001514 -0.000315 0.000054 0.000062 7 C 4.951454 0.431358 -0.043228 -0.040301 -0.033910 0.460032 8 C 0.431358 5.052663 0.411015 -0.017008 -0.054583 -0.026554 9 C -0.043228 0.411015 5.018256 0.408478 -0.026336 -0.030747 10 C -0.040301 -0.017008 0.408478 5.082981 0.403894 -0.025697 11 C -0.033910 -0.054583 -0.026336 0.403894 5.027024 0.447088 12 C 0.460032 -0.026554 -0.030747 -0.025697 0.447088 4.956087 13 H 0.448143 -0.041435 0.008251 -0.003258 0.009317 -0.041476 14 H -0.040335 0.454072 -0.046524 0.009487 -0.003509 0.008719 15 H 0.008468 -0.042927 0.453601 -0.043951 0.009352 -0.003198 16 H -0.001285 0.004977 -0.025330 0.432789 -0.035098 0.004164 17 H 0.003049 -0.000976 0.003535 -0.033826 0.420193 -0.025168 18 H -0.035763 0.008038 -0.003018 0.009143 -0.043817 0.445233 19 Al -0.000092 0.000018 -0.000079 -0.000247 0.001953 0.000733 20 Cl -0.000561 0.000044 0.000010 -0.000877 0.000348 0.000421 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000037 0.000001 22 Cl 0.000184 -0.000903 -0.001062 -0.002860 0.000170 -0.000128 23 Cl 0.000002 0.000000 0.000009 -0.000058 0.000000 0.000002 13 14 15 16 17 18 1 Al 0.000005 -0.000002 0.000110 -0.000043 -0.000506 -0.000006 2 Cl -0.000001 -0.000000 0.000000 -0.000013 0.009524 0.000794 3 Cl -0.000000 0.000000 0.000004 -0.000243 -0.001874 0.000030 4 Cl 0.000074 -0.000187 -0.000192 -0.000029 -0.000033 -0.000238 5 C -0.000046 0.000508 0.000566 -0.000106 -0.000007 0.000004 6 N -0.000008 0.000819 0.000710 -0.000009 -0.000000 0.000001 7 C 0.448143 -0.040335 0.008468 -0.001285 0.003049 -0.035763 8 C -0.041435 0.454072 -0.042927 0.004977 -0.000976 0.008038 9 C 0.008251 -0.046524 0.453601 -0.025330 0.003535 -0.003018 10 C -0.003258 0.009487 -0.043951 0.432789 -0.033826 0.009143 11 C 0.009317 -0.003509 0.009352 -0.035098 0.420193 -0.043817 12 C -0.041476 0.008719 -0.003198 0.004164 -0.025168 0.445233 13 H 0.488150 -0.004521 -0.000100 0.000033 -0.000132 -0.004461 14 H -0.004521 0.483473 -0.004482 -0.000116 0.000040 -0.000111 15 H -0.000100 -0.004482 0.484491 -0.003482 -0.000144 0.000025 16 H 0.000033 -0.000116 -0.003482 0.471903 -0.002443 -0.000093 17 H -0.000132 0.000040 -0.000144 -0.002443 0.485260 -0.004615 18 H -0.004461 -0.000111 0.000025 -0.000093 -0.004615 0.490319 19 Al -0.000006 0.000001 -0.000003 -0.000013 0.001341 0.000338 20 Cl -0.000017 0.000000 0.000000 -0.000004 -0.001869 0.000947 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000002 -0.000000 22 Cl 0.000001 -0.000011 0.001316 0.000978 -0.000042 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000005 0.000002 0.000000 19 20 21 22 23 1 Al 0.007167 0.016645 0.001856 0.502595 0.506017 2 Cl 0.465987 -0.015496 -0.015373 -0.000001 -0.000008 3 Cl 0.186889 -0.017352 -0.014803 -0.012769 -0.012779 4 Cl -0.000546 -0.000863 0.000001 -0.003913 -0.002117 5 C 0.000047 0.000258 0.000000 0.002472 0.000270 6 N 0.000001 -0.000004 -0.000000 -0.000726 0.000011 7 C -0.000092 -0.000561 -0.000000 0.000184 0.000002 8 C 0.000018 0.000044 0.000000 -0.000903 0.000000 9 C -0.000079 0.000010 -0.000000 -0.001062 0.000009 10 C -0.000247 -0.000877 0.000009 -0.002860 -0.000058 11 C 0.001953 0.000348 -0.000037 0.000170 0.000000 12 C 0.000733 0.000421 0.000001 -0.000128 0.000002 13 H -0.000006 -0.000017 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000011 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001316 0.000001 16 H -0.000013 -0.000004 0.000001 0.000978 -0.000005 17 H 0.001341 -0.001869 0.000002 -0.000042 0.000002 18 H 0.000338 0.000947 -0.000000 -0.000000 0.000000 19 Al 10.898373 0.439437 0.470800 0.000010 0.003366 20 Cl 0.439437 16.869467 -0.015802 -0.000043 -0.005483 21 Cl 0.470800 -0.015802 16.831958 -0.000003 -0.001066 22 Cl 0.000010 -0.000043 -0.000003 16.666381 -0.011603 23 Cl 0.003366 -0.005483 -0.001066 -0.011603 16.658694 Mulliken charges: 1 1 Al 0.597994 2 Cl -0.254375 3 Cl -0.081094 4 Cl 0.122019 5 C -0.033070 6 N -0.072298 7 C -0.106055 8 C -0.176040 9 C -0.126779 10 C -0.177232 11 C -0.112142 12 C -0.166811 13 H 0.141488 14 H 0.142676 15 H 0.139835 16 H 0.153469 17 H 0.148687 18 H 0.137249 19 Al 0.524526 20 Cl -0.269206 21 Cl -0.257545 22 Cl -0.140041 23 Cl -0.135256 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.597994 2 Cl -0.254375 3 Cl -0.081094 4 Cl 0.122019 5 C -0.033070 6 N -0.072298 7 C 0.035432 8 C -0.033363 9 C 0.013056 10 C -0.023764 11 C 0.036545 12 C -0.029562 19 Al 0.524526 20 Cl -0.269206 21 Cl -0.257545 22 Cl -0.140041 23 Cl -0.135256 Electronic spatial extent (au): = 8389.8481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5432 Y= -2.0422 Z= -2.0810 Tot= 2.9658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.2225 YY= -163.4369 ZZ= -152.6568 XY= -12.4467 XZ= -5.1611 YZ= 9.7569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1171 YY= 5.6685 ZZ= 16.4486 XY= -12.4467 XZ= -5.1611 YZ= 9.7569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4271 YYY= -43.5509 ZZZ= -2.5350 XYY= 23.9716 XXY= 35.3040 XXZ= -8.9350 XZZ= 2.2612 YZZ= -15.3926 YYZ= 9.4901 XYZ= -8.3202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6979.6428 YYYY= -3521.4758 ZZZZ= -1449.1619 XXXY= -251.6402 XXXZ= 60.8048 YYYX= -20.1384 YYYZ= 104.6903 ZZZX= -34.1875 ZZZY= 22.4246 XXYY= -1765.6919 XXZZ= -1267.6852 YYZZ= -805.7244 XXYZ= 105.9310 YYXZ= -43.2011 ZZXY= 0.8515 N-N= 2.477107384277D+03 E-N=-1.452707895709D+04 KE= 4.024832189238D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26232 LenP2D= 57780. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000433813 0.000049788 0.000050307 2 17 -0.000048486 -0.000051725 0.000003078 3 17 -0.000220476 -0.000195506 -0.000212113 4 17 0.000715995 0.000191777 -0.000066605 5 6 0.000729318 0.000243163 0.000049127 6 7 -0.001545099 -0.000485766 -0.000007567 7 6 -0.000044524 -0.000043269 0.000033836 8 6 0.000070762 0.000106902 -0.000027605 9 6 0.000019336 -0.000003489 -0.000003021 10 6 0.000005064 0.000057978 -0.000044521 11 6 -0.000087222 -0.000049215 0.000005407 12 6 0.000024491 0.000002836 0.000037449 13 1 0.000038603 -0.000016036 0.000077541 14 1 0.000072743 0.000030002 0.000014468 15 1 0.000064798 0.000059863 -0.000075078 16 1 -0.000086395 0.000035713 -0.000095600 17 1 -0.000075611 -0.000051634 -0.000025776 18 1 -0.000060432 -0.000075432 0.000060635 19 13 0.000025226 0.000369652 0.000055359 20 17 -0.000192051 -0.000038140 -0.000148460 21 17 0.000303285 -0.000187224 -0.000000292 22 17 -0.000041806 -0.000030079 0.000145165 23 17 -0.000101333 0.000079840 0.000174265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545099 RMS 0.000258389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 26 27 29 30 DE= -2.15D-05 DEPred=-3.06D-05 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 2.4166D-01 2.9688D-01 Trust test= 7.01D-01 RLast= 9.90D-02 DXMaxT set to 2.42D-01 ITU= 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 ITU= 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00002 0.00026 0.00045 0.00065 0.00070 Eigenvalues --- 0.00142 0.00174 0.00224 0.00249 0.00283 Eigenvalues --- 0.00488 0.00710 0.00822 0.01581 0.01585 Eigenvalues --- 0.01678 0.02375 0.02766 0.03250 0.03380 Eigenvalues --- 0.04590 0.05342 0.06472 0.06780 0.06783 Eigenvalues --- 0.06891 0.07047 0.07081 0.07105 0.07619 Eigenvalues --- 0.09519 0.09534 0.09539 0.10486 0.12685 Eigenvalues --- 0.12752 0.16300 0.18242 0.20384 0.23054 Eigenvalues --- 0.26796 0.29747 0.29762 0.30986 0.33726 Eigenvalues --- 0.42441 0.43301 0.43544 0.58745 0.58951 Eigenvalues --- 0.64405 0.66100 0.67266 0.67319 0.76284 Eigenvalues --- 0.99246 1.07742 1.21598 1.21680 1.46730 Eigenvalues --- 1.57564 1.57612 2.90229 RFO step: Lambda=-1.09756815D-04 EMin=-2.08624481D-05 Quartic linear search produced a step of -0.03106. Maximum step size ( 0.242) exceeded in Quadratic search. -- Step size scaled by 0.234 B after Tr= 0.004287 -0.006700 -0.000081 Rot= 0.999999 -0.000444 0.001212 0.000278 Ang= -0.15 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.45526 0.00043 0.00015 0.02256 0.03369 -2.42157 Y1 5.29904 0.00005 0.00021 -0.03726 -0.04102 5.25801 Z1 -1.56795 0.00005 0.00035 0.01842 0.01748 -1.55047 X2 -7.77607 -0.00005 -0.00011 0.00180 0.00732 -7.76875 Y2 -3.24358 -0.00005 0.00041 -0.01028 -0.01109 -3.25467 Z2 -1.27869 0.00000 -0.00019 -0.00923 -0.03123 -1.30992 X3 -4.58929 -0.00022 0.00022 -0.01647 -0.00329 -4.59258 Y3 2.17253 -0.00020 0.00027 0.00470 0.00357 2.17610 Z3 -3.04786 -0.00021 0.00023 -0.02457 -0.03364 -3.08150 X4 1.29964 0.00072 -0.00028 0.02275 0.01984 1.31948 Y4 2.64954 0.00019 -0.00016 0.00520 -0.00546 2.64407 Z4 3.42129 -0.00007 0.00001 0.03510 0.04059 3.46188 X5 4.11946 0.00073 -0.00018 0.02510 0.02440 4.14386 Y5 3.69002 0.00024 -0.00026 -0.00361 -0.01538 3.67465 Z5 2.79625 0.00005 -0.00009 0.02111 0.03425 2.83050 X6 6.11940 -0.00155 -0.00011 0.02691 0.02773 6.14713 Y6 4.42929 -0.00049 -0.00025 -0.00794 -0.02044 4.40885 Z6 2.37697 -0.00001 -0.00031 0.01049 0.02892 2.40589 X7 3.23502 -0.00004 -0.00010 0.01573 0.01338 3.24840 Y7 -3.88755 -0.00004 0.00040 0.03160 0.02189 -3.86566 Z7 1.81324 0.00003 0.00016 -0.00922 -0.00468 1.80856 X8 4.90821 0.00007 -0.00023 -0.00663 -0.00484 4.90337 Y8 -2.42785 0.00011 0.00052 0.03137 0.02212 -2.40573 Z8 0.41564 -0.00003 0.00013 -0.03668 -0.02687 0.38877 X9 4.09201 0.00002 -0.00014 -0.03958 -0.03176 4.06025 Y9 -1.22229 -0.00000 -0.00001 0.02332 0.01595 -1.20634 Z9 -1.76686 -0.00000 -0.00013 -0.02877 -0.02021 -1.78707 X10 1.60486 0.00001 0.00009 -0.05034 -0.04060 1.56426 Y10 -1.48735 0.00006 -0.00066 0.01528 0.00933 -1.47802 Z10 -2.55861 -0.00004 -0.00035 0.00641 0.00845 -2.55016 X11 -0.06602 -0.00009 0.00021 -0.02778 -0.02218 -0.08820 Y11 -2.95072 -0.00005 -0.00074 0.01553 0.00914 -2.94158 Z11 -1.16295 0.00001 -0.00030 0.03379 0.03057 -1.13238 X12 0.74647 0.00002 0.00011 0.00513 0.00469 0.75116 Y12 -4.14656 0.00000 -0.00023 0.02399 0.01572 -4.13084 Z12 1.02544 0.00004 -0.00005 0.02634 0.02436 1.04981 X13 3.87024 0.00004 -0.00017 0.04164 0.03459 3.90483 Y13 -4.81995 -0.00002 0.00081 0.03805 0.02688 -4.79308 Z13 3.51839 0.00008 0.00036 -0.01526 -0.00975 3.50863 X14 6.84649 0.00007 -0.00041 0.00174 0.00204 6.84852 Y14 -2.22106 0.00003 0.00103 0.03733 0.02698 -2.19407 Z14 1.03270 0.00001 0.00031 -0.06414 -0.04926 0.98344 X15 5.39300 0.00006 -0.00025 -0.05700 -0.04598 5.34702 Y15 -0.07583 0.00006 0.00010 0.02297 0.01597 -0.05986 Z15 -2.84983 -0.00008 -0.00015 -0.05023 -0.03756 -2.88740 X16 0.97474 -0.00009 0.00016 -0.07623 -0.06177 0.91297 Y16 -0.56008 0.00004 -0.00107 0.00816 0.00367 -0.55641 Z16 -4.26893 -0.00010 -0.00055 0.01180 0.01287 -4.25606 X17 -2.00182 -0.00008 0.00036 -0.03595 -0.02888 -2.03070 Y17 -3.17285 -0.00005 -0.00119 0.00906 0.00384 -3.16901 Z17 -1.78409 -0.00003 -0.00046 0.06106 0.05278 -1.73131 X18 -0.56132 -0.00006 0.00021 0.02239 0.01872 -0.54259 Y18 -5.27911 -0.00008 -0.00031 0.02468 0.01606 -5.26306 Z18 2.11497 0.00006 -0.00003 0.04794 0.04186 2.15683 X19 -7.28134 0.00003 0.00009 -0.00798 -0.00387 -7.28521 Y19 0.39721 0.00037 0.00029 -0.00387 -0.00640 0.39081 Z19 0.23130 0.00006 0.00001 -0.02144 -0.03883 0.19247 X20 -4.93001 -0.00019 0.00006 -0.00229 -0.00584 -4.93585 Y20 0.66779 -0.00004 -0.00007 0.01414 0.00709 0.67488 Z20 3.44627 -0.00015 0.00007 -0.02641 -0.03779 3.40848 X21 -10.43198 0.00030 0.00020 -0.01660 -0.01092 -10.44290 Y21 2.81710 -0.00019 0.00049 -0.01474 -0.01527 2.80183 Z21 0.18791 -0.00000 0.00016 -0.02297 -0.04573 0.14218 X22 1.02435 -0.00004 0.00000 0.03236 0.04756 1.07191 Y22 5.83312 -0.00003 0.00042 -0.05561 -0.05966 5.77345 Z22 -3.20920 0.00015 0.00025 0.03636 0.04423 -3.16497 X23 -4.14077 -0.00010 0.00014 0.02007 0.02597 -4.11480 Y23 7.53916 0.00008 -0.00002 -0.01806 -0.02347 7.51569 Z23 1.11460 0.00017 0.00057 0.00204 -0.00078 1.11382 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.061769 0.001800 NO RMS Displacement 0.027652 0.001200 NO Predicted change in Energy=-2.335423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.281439 2.782419 -0.820473 2 17 0 -4.111043 -1.722297 -0.693181 3 17 0 -2.430289 1.151542 -1.630658 4 17 0 0.698237 1.399183 1.831946 5 6 0 2.192835 1.944540 1.497838 6 7 0 3.252922 2.333065 1.273142 7 6 0 1.718981 -2.045618 0.957047 8 6 0 2.594754 -1.273057 0.205728 9 6 0 2.148592 -0.638368 -0.945677 10 6 0 0.827768 -0.782136 -1.349489 11 6 0 -0.046673 -1.556619 -0.599231 12 6 0 0.397496 -2.185948 0.555533 13 1 0 2.066346 -2.536387 1.856689 14 1 0 3.624083 -1.161054 0.520416 15 1 0 2.829523 -0.031676 -1.527944 16 1 0 0.483124 -0.294438 -2.252213 17 1 0 -1.074601 -1.676970 -0.916172 18 1 0 -0.287129 -2.785089 1.141343 19 13 0 -3.855169 0.206807 0.101849 20 17 0 -2.611942 0.357129 1.803689 21 17 0 -5.526142 1.482666 0.075239 22 17 0 0.567229 3.055180 -1.674831 23 17 0 -2.177460 3.977130 0.589408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.321215 0.000000 3 Cl 2.153141 3.458721 0.000000 4 Cl 3.587170 6.264909 4.673182 0.000000 5 C 4.259951 7.614797 5.638227 1.625689 0.000000 6 N 5.014536 8.633676 6.490527 2.776835 1.151184 7 C 5.955841 6.067699 5.842473 3.697840 4.054424 8 C 5.703056 6.780676 5.873845 3.658172 3.490561 9 C 4.845883 6.357805 4.963782 3.737691 3.555860 10 C 4.175484 5.070158 3.799093 3.859594 4.171983 11 C 4.516730 4.068830 3.752280 3.899010 4.655234 12 C 5.421890 4.701190 4.890261 3.817439 4.601316 13 H 6.831147 6.732364 6.781014 4.166659 4.497053 14 H 6.435302 7.849840 6.828663 4.103108 3.556479 15 H 5.031864 7.192113 5.392233 4.228309 3.669626 16 H 3.824998 5.057246 3.311369 4.426622 4.690310 17 H 4.465209 3.044957 3.216965 4.489746 5.442326 18 H 5.986195 4.372337 5.270123 4.353850 5.352261 19 Al 3.756134 2.102138 2.434007 5.014828 6.445684 20 Cl 3.812938 3.578502 3.529707 3.470441 5.069447 21 Cl 4.528704 3.586748 3.550216 6.468067 7.862552 22 Cl 2.054726 6.758265 3.551183 3.880332 3.733890 23 Cl 2.053765 6.153636 3.602299 4.057012 4.904706 6 7 8 9 10 6 N 0.000000 7 C 4.650350 0.000000 8 C 3.817941 1.388636 0.000000 9 C 3.869382 2.405260 1.388389 0.000000 10 C 4.739624 2.776825 2.404567 1.388636 0.000000 11 C 5.433484 2.403883 2.775879 2.404662 1.388294 12 C 5.393505 1.388246 2.404927 2.777584 2.405189 13 H 5.045796 1.082069 2.144969 3.385631 3.858892 14 H 3.593498 2.145347 1.082169 2.144691 3.385188 15 H 3.690169 3.385919 2.145172 1.082024 2.145241 16 H 5.196506 3.859187 3.384989 2.144553 1.082377 17 H 6.292926 3.383629 3.858234 3.386523 2.146509 18 H 6.224535 2.145986 3.386276 3.859637 3.385124 19 Al 7.511182 6.072555 6.618330 6.152786 5.001429 20 Cl 6.211475 5.024628 5.685127 5.586834 4.803339 21 Cl 8.901130 8.106675 8.576712 8.027615 6.894299 22 Cl 4.052769 5.854183 5.136243 4.083463 3.859887 23 Cl 5.714848 7.182680 7.105329 6.509534 5.953262 11 12 13 14 15 11 C 0.000000 12 C 1.388100 0.000000 13 H 3.384722 2.144965 0.000000 14 H 3.858047 3.385631 2.470569 0.000000 15 H 3.385330 3.859601 4.279224 2.470344 0.000000 16 H 2.146191 3.386529 4.941255 4.278330 2.469655 17 H 1.082391 2.142906 4.277020 4.940402 4.280588 18 H 2.143958 1.082061 2.472330 4.280259 4.941649 19 Al 4.255093 4.900640 6.757878 7.614817 6.884635 20 Cl 4.002132 4.133020 5.501057 6.545202 6.392221 21 Cl 6.302122 6.984190 8.773382 9.534886 8.641792 22 Cl 4.775194 5.698487 6.781195 5.651557 3.829913 23 Cl 6.047767 6.679452 7.876662 7.750070 6.754523 16 17 18 19 20 16 H 0.000000 17 H 2.474451 0.000000 18 H 4.279352 2.466051 0.000000 19 Al 4.961213 3.509493 4.771048 0.000000 20 Cl 5.143376 3.728085 3.964467 2.112929 0.000000 21 Cl 6.684789 5.548190 6.840875 2.102541 3.570285 22 Cl 3.400057 5.066006 6.539840 5.552245 5.430166 23 Cl 5.779257 5.954151 7.043124 4.155449 3.842871 21 22 23 21 Cl 0.000000 22 Cl 6.531823 0.000000 23 Cl 4.207183 3.675607 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.193196 -1.931937 -0.801193 2 17 0 2.862117 2.664956 -0.554698 3 17 0 1.347739 -0.278850 -1.556405 4 17 0 -2.022551 -0.567528 1.667946 5 6 0 -3.469948 -1.167611 1.234579 6 7 0 -4.497425 -1.594732 0.939480 7 6 0 -3.082617 2.825706 0.649987 8 6 0 -3.874775 2.011498 -0.148676 9 6 0 -3.323688 1.371417 -1.250593 10 6 0 -1.981456 1.551331 -1.557765 11 6 0 -1.190607 2.367396 -0.760297 12 6 0 -1.739792 3.002247 0.345226 13 1 0 -3.511808 3.320733 1.511159 14 1 0 -4.920788 1.871327 0.090698 15 1 0 -3.939559 0.732382 -1.869555 16 1 0 -1.554843 1.059228 -2.422273 17 1 0 -0.146084 2.515824 -1.002191 18 1 0 -1.120267 3.633921 0.968148 19 13 0 2.608107 0.742950 0.257924 20 17 0 1.245978 0.582160 1.865164 21 17 0 4.315677 -0.477534 0.381611 22 17 0 -1.576619 -2.280527 -1.785133 23 17 0 1.017995 -3.071227 0.695362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2605830 0.1635452 0.1301240 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2478.9296893286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2478.9078758829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26253 LenP2D= 57847. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.34D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.002851 0.001189 0.003734 Ang= -0.56 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20280000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2559 1775. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1197 250. Error on total polarization charges = 0.01925 SCF Done: E(RwB97XD) = -4031.88279242 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78494-101.75263-101.71398-101.71387-101.69038 Alpha occ. eigenvalues -- -101.68597-101.68439 -56.28796 -56.25104 -14.46671 Alpha occ. eigenvalues -- -10.39462 -10.29258 -10.29208 -10.29203 -10.29162 Alpha occ. eigenvalues -- -10.29133 -10.29106 -9.66854 -9.64021 -9.60114 Alpha occ. eigenvalues -- -9.60104 -9.57788 -9.57348 -9.57188 -7.41615 Alpha occ. eigenvalues -- -7.40598 -7.40559 -7.38289 -7.38047 -7.37881 Alpha occ. eigenvalues -- -7.34434 -7.34425 -7.34060 -7.34045 -7.34006 Alpha occ. eigenvalues -- -7.33999 -7.32074 -7.31749 -7.31702 -7.31640 Alpha occ. eigenvalues -- -7.31482 -7.31291 -7.31271 -7.31130 -7.31111 Alpha occ. eigenvalues -- -4.35588 -4.31816 -2.89840 -2.89404 -2.89265 Alpha occ. eigenvalues -- -2.85966 -2.85647 -2.85626 -1.07141 -1.01181 Alpha occ. eigenvalues -- -0.98493 -0.96478 -0.94634 -0.93741 -0.92621 Alpha occ. eigenvalues -- -0.91186 -0.90873 -0.85206 -0.85186 -0.70205 Alpha occ. eigenvalues -- -0.70183 -0.67059 -0.62152 -0.58834 -0.55667 Alpha occ. eigenvalues -- -0.55166 -0.54054 -0.53887 -0.53689 -0.51603 Alpha occ. eigenvalues -- -0.51441 -0.51130 -0.50783 -0.49561 -0.49338 Alpha occ. eigenvalues -- -0.48341 -0.47230 -0.46834 -0.46529 -0.45234 Alpha occ. eigenvalues -- -0.45099 -0.44259 -0.43522 -0.43193 -0.42870 Alpha occ. eigenvalues -- -0.42816 -0.42504 -0.42435 -0.42283 -0.42197 Alpha occ. eigenvalues -- -0.41457 -0.41160 -0.40129 -0.33917 -0.33857 Alpha virt. eigenvalues -- 0.00007 0.01359 0.04646 0.04900 0.05695 Alpha virt. eigenvalues -- 0.06760 0.07557 0.07753 0.08719 0.10183 Alpha virt. eigenvalues -- 0.10613 0.12167 0.12518 0.14096 0.14928 Alpha virt. eigenvalues -- 0.15396 0.15657 0.17143 0.17248 0.17937 Alpha virt. eigenvalues -- 0.18734 0.19013 0.19460 0.20015 0.20504 Alpha virt. eigenvalues -- 0.21364 0.21705 0.22520 0.22766 0.23692 Alpha virt. eigenvalues -- 0.24161 0.24877 0.25897 0.26176 0.27063 Alpha virt. eigenvalues -- 0.27865 0.28116 0.28685 0.28821 0.29471 Alpha virt. eigenvalues -- 0.29588 0.30118 0.30383 0.30870 0.30969 Alpha virt. eigenvalues -- 0.31379 0.31742 0.32599 0.33404 0.33646 Alpha virt. eigenvalues -- 0.34257 0.34663 0.34837 0.36328 0.37946 Alpha virt. eigenvalues -- 0.38645 0.38977 0.39523 0.39686 0.40309 Alpha virt. eigenvalues -- 0.40711 0.40929 0.41517 0.41766 0.42059 Alpha virt. eigenvalues -- 0.42301 0.42546 0.42981 0.43472 0.44279 Alpha virt. eigenvalues -- 0.44933 0.45745 0.46236 0.46682 0.47084 Alpha virt. eigenvalues -- 0.48366 0.48452 0.48854 0.49181 0.49538 Alpha virt. eigenvalues -- 0.49692 0.50243 0.50941 0.51163 0.51332 Alpha virt. eigenvalues -- 0.52059 0.52319 0.52640 0.52802 0.53499 Alpha virt. eigenvalues -- 0.53749 0.54111 0.54797 0.55043 0.56440 Alpha virt. eigenvalues -- 0.56937 0.57153 0.57262 0.57733 0.58071 Alpha virt. eigenvalues -- 0.58307 0.59234 0.59438 0.60343 0.61054 Alpha virt. eigenvalues -- 0.61242 0.62175 0.62322 0.62685 0.63495 Alpha virt. eigenvalues -- 0.64545 0.64985 0.66066 0.66349 0.67259 Alpha virt. eigenvalues -- 0.67663 0.68147 0.68613 0.69628 0.70701 Alpha virt. eigenvalues -- 0.71113 0.71587 0.72636 0.72879 0.73618 Alpha virt. eigenvalues -- 0.74170 0.75019 0.75894 0.76127 0.76408 Alpha virt. eigenvalues -- 0.77362 0.78436 0.78607 0.79913 0.81482 Alpha virt. eigenvalues -- 0.81523 0.82168 0.82824 0.83295 0.83786 Alpha virt. eigenvalues -- 0.84096 0.84902 0.85669 0.86043 0.87251 Alpha virt. eigenvalues -- 0.87702 0.88285 0.88873 0.89301 0.90268 Alpha virt. eigenvalues -- 0.90907 0.91149 0.92904 0.93485 0.94410 Alpha virt. eigenvalues -- 0.95602 0.96748 0.97826 0.98464 1.00865 Alpha virt. eigenvalues -- 1.02685 1.03621 1.04054 1.04619 1.05226 Alpha virt. eigenvalues -- 1.06051 1.06703 1.08680 1.08855 1.09773 Alpha virt. eigenvalues -- 1.10253 1.10858 1.12161 1.12431 1.13011 Alpha virt. eigenvalues -- 1.13534 1.14212 1.15584 1.16321 1.17003 Alpha virt. eigenvalues -- 1.17204 1.17936 1.18096 1.18256 1.18522 Alpha virt. eigenvalues -- 1.19033 1.19283 1.19523 1.20308 1.21315 Alpha virt. eigenvalues -- 1.21959 1.23572 1.25358 1.25855 1.27032 Alpha virt. eigenvalues -- 1.27574 1.28077 1.28692 1.29639 1.30899 Alpha virt. eigenvalues -- 1.32264 1.32805 1.34247 1.35089 1.35569 Alpha virt. eigenvalues -- 1.37978 1.38397 1.40036 1.41880 1.43385 Alpha virt. eigenvalues -- 1.43895 1.44982 1.46370 1.48527 1.49383 Alpha virt. eigenvalues -- 1.52191 1.55592 1.56022 1.58036 1.59360 Alpha virt. eigenvalues -- 1.62243 1.64372 1.65859 1.66398 1.66936 Alpha virt. eigenvalues -- 1.68752 1.69112 1.69930 1.71241 1.72439 Alpha virt. eigenvalues -- 1.76120 1.78106 1.79734 1.81495 1.81875 Alpha virt. eigenvalues -- 1.82942 1.83320 1.83620 1.84009 1.84237 Alpha virt. eigenvalues -- 1.85013 1.85439 1.86335 1.86944 1.87215 Alpha virt. eigenvalues -- 1.87395 1.88030 1.88407 1.88688 1.89663 Alpha virt. eigenvalues -- 1.90176 1.90239 1.91314 1.91967 1.92161 Alpha virt. eigenvalues -- 1.92624 1.93161 1.94371 1.95075 1.95457 Alpha virt. eigenvalues -- 1.96151 1.96734 1.96809 1.98144 1.98664 Alpha virt. eigenvalues -- 1.98973 1.99659 2.00467 2.00967 2.02027 Alpha virt. eigenvalues -- 2.02583 2.02816 2.03568 2.04408 2.05223 Alpha virt. eigenvalues -- 2.05578 2.06844 2.07354 2.08367 2.08560 Alpha virt. eigenvalues -- 2.09152 2.09749 2.10225 2.11904 2.12017 Alpha virt. eigenvalues -- 2.12632 2.12988 2.13579 2.13834 2.14157 Alpha virt. eigenvalues -- 2.14500 2.14740 2.15075 2.15296 2.15633 Alpha virt. eigenvalues -- 2.16761 2.16894 2.17095 2.17194 2.17483 Alpha virt. eigenvalues -- 2.17641 2.18004 2.18652 2.18742 2.19132 Alpha virt. eigenvalues -- 2.19911 2.20363 2.20858 2.21499 2.25041 Alpha virt. eigenvalues -- 2.25904 2.27271 2.29060 2.29383 2.30553 Alpha virt. eigenvalues -- 2.31008 2.31537 2.32046 2.32793 2.32971 Alpha virt. eigenvalues -- 2.33177 2.33882 2.34683 2.35883 2.36522 Alpha virt. eigenvalues -- 2.36590 2.36875 2.37324 2.37641 2.38027 Alpha virt. eigenvalues -- 2.38740 2.39058 2.39772 2.40591 2.40661 Alpha virt. eigenvalues -- 2.41752 2.42529 2.43724 2.44292 2.44868 Alpha virt. eigenvalues -- 2.45930 2.46330 2.46490 2.47556 2.48261 Alpha virt. eigenvalues -- 2.48535 2.50127 2.50585 2.51499 2.52007 Alpha virt. eigenvalues -- 2.52485 2.54092 2.57198 2.58907 2.59651 Alpha virt. eigenvalues -- 2.60152 2.60949 2.62138 2.62628 2.67220 Alpha virt. eigenvalues -- 2.67797 2.69497 2.70544 2.71234 2.71389 Alpha virt. eigenvalues -- 2.73808 2.74034 2.77981 2.78473 2.79250 Alpha virt. eigenvalues -- 2.82982 2.83505 2.83813 2.84946 2.85403 Alpha virt. eigenvalues -- 2.86426 2.88478 2.90235 2.90728 2.91444 Alpha virt. eigenvalues -- 2.91939 2.92144 2.94844 2.96110 2.97762 Alpha virt. eigenvalues -- 2.97971 3.00550 3.01025 3.01626 3.05701 Alpha virt. eigenvalues -- 3.05856 3.06366 3.08045 3.09897 3.10778 Alpha virt. eigenvalues -- 3.13609 3.13856 3.14601 3.14862 3.14899 Alpha virt. eigenvalues -- 3.15374 3.15580 3.16803 3.21435 3.21556 Alpha virt. eigenvalues -- 3.22912 3.24274 3.24916 3.27065 3.27939 Alpha virt. eigenvalues -- 3.30119 3.31027 3.31694 3.32141 3.35457 Alpha virt. eigenvalues -- 3.36139 3.38243 3.38811 3.39826 3.39986 Alpha virt. eigenvalues -- 3.40129 3.40508 3.41397 3.42343 3.44245 Alpha virt. eigenvalues -- 3.49518 3.49653 3.49972 3.50531 3.53869 Alpha virt. eigenvalues -- 3.59613 3.59685 3.63473 3.64299 3.65995 Alpha virt. eigenvalues -- 3.68287 3.69820 3.71014 3.71287 3.77112 Alpha virt. eigenvalues -- 3.77207 3.80760 3.84955 3.85155 3.85624 Alpha virt. eigenvalues -- 3.85962 3.86416 3.86596 3.86685 3.89305 Alpha virt. eigenvalues -- 3.90210 3.91682 3.92614 3.93891 3.96370 Alpha virt. eigenvalues -- 3.96659 3.97169 3.98610 3.99849 4.00934 Alpha virt. eigenvalues -- 4.03221 4.03246 4.04172 4.07415 4.07774 Alpha virt. eigenvalues -- 4.15666 4.18871 4.19812 4.23892 4.24530 Alpha virt. eigenvalues -- 4.25489 4.30020 4.32265 4.32535 4.33320 Alpha virt. eigenvalues -- 4.36113 4.36418 4.40527 4.40741 4.40929 Alpha virt. eigenvalues -- 4.41467 4.41637 4.50644 4.55117 4.55399 Alpha virt. eigenvalues -- 4.57531 4.57659 4.63849 4.67409 4.67760 Alpha virt. eigenvalues -- 4.69030 4.74095 4.74711 4.75498 4.76518 Alpha virt. eigenvalues -- 4.81380 4.84955 4.85392 4.85938 4.86682 Alpha virt. eigenvalues -- 4.86926 4.90996 4.96522 5.07875 5.08332 Alpha virt. eigenvalues -- 5.11047 5.11818 5.14879 5.22367 5.23192 Alpha virt. eigenvalues -- 5.30496 5.31100 5.32165 5.44815 5.45449 Alpha virt. eigenvalues -- 5.52099 5.53658 5.55554 5.63610 5.64363 Alpha virt. eigenvalues -- 5.65554 5.66674 5.68178 5.87445 5.87529 Alpha virt. eigenvalues -- 5.92032 5.94064 6.26494 6.26802 6.32171 Alpha virt. eigenvalues -- 6.89750 7.89518 7.97698 8.08922 8.11947 Alpha virt. eigenvalues -- 8.12259 8.12779 8.14096 8.14556 8.14657 Alpha virt. eigenvalues -- 8.15901 8.16284 8.16401 8.18005 8.18323 Alpha virt. eigenvalues -- 8.19059 8.19780 8.20393 8.21195 8.21999 Alpha virt. eigenvalues -- 8.23185 8.23623 8.24504 8.25156 8.25903 Alpha virt. eigenvalues -- 8.27174 8.27840 8.29435 8.29565 8.30058 Alpha virt. eigenvalues -- 8.30742 8.31903 8.33497 8.33913 8.35689 Alpha virt. eigenvalues -- 8.37296 8.42854 8.47065 9.25442 9.47761 Alpha virt. eigenvalues -- 9.50217 9.52797 9.54715 9.56461 10.80651 Alpha virt. eigenvalues -- 10.82418 10.83346 10.85495 10.86567 10.87845 Alpha virt. eigenvalues -- 10.88511 10.88849 10.89145 10.89606 10.91819 Alpha virt. eigenvalues -- 10.93456 10.96141 11.00375 11.13114 11.16792 Alpha virt. eigenvalues -- 11.22960 11.25583 11.26737 11.27120 11.45136 Alpha virt. eigenvalues -- 22.54875 22.70753 23.28533 23.29092 23.39367 Alpha virt. eigenvalues -- 23.40069 24.25910 24.96851 25.01477 25.02328 Alpha virt. eigenvalues -- 25.08220 25.26707 25.47862 26.62157 32.25228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972743 -0.000550 0.363335 0.027790 -0.000618 -0.000413 2 Cl -0.000550 16.832743 -0.015065 0.000000 -0.000000 -0.000000 3 Cl 0.363335 -0.015065 16.610775 -0.000143 0.000038 -0.000000 4 Cl 0.027790 0.000000 -0.000143 16.529496 0.386514 -0.050297 5 C -0.000618 -0.000000 0.000038 0.386514 4.786291 0.853754 6 N -0.000413 -0.000000 -0.000000 -0.050297 0.853754 6.274274 7 C 0.000073 0.000101 -0.000088 0.001834 -0.002148 -0.000455 8 C -0.000632 -0.000004 0.000082 -0.003345 0.003372 -0.001790 9 C 0.000065 0.000007 -0.000602 0.000629 0.001785 -0.001478 10 C 0.004850 -0.000277 -0.001316 -0.002655 -0.001471 -0.000283 11 C 0.001162 -0.009213 -0.002314 0.000852 -0.000234 0.000054 12 C -0.000313 0.001037 0.000919 -0.005162 0.000179 0.000062 13 H 0.000006 -0.000001 -0.000000 0.000101 -0.000044 -0.000008 14 H -0.000002 -0.000000 0.000000 -0.000197 0.000490 0.000859 15 H 0.000123 0.000000 0.000007 -0.000187 0.000548 0.000670 16 H -0.000147 -0.000011 -0.000380 -0.000023 -0.000103 -0.000009 17 H -0.000535 0.009673 -0.001948 -0.000021 -0.000008 -0.000000 18 H -0.000007 0.000746 0.000029 -0.000249 0.000004 0.000001 19 Al 0.007488 0.465920 0.186992 -0.000538 0.000044 0.000001 20 Cl 0.018105 -0.015490 -0.017566 -0.000958 0.000249 -0.000004 21 Cl 0.001767 -0.015365 -0.014778 0.000001 0.000000 -0.000000 22 Cl 0.502771 -0.000001 -0.012616 -0.004095 0.002601 -0.000800 23 Cl 0.505957 -0.000008 -0.012764 -0.002126 0.000264 0.000011 7 8 9 10 11 12 1 Al 0.000073 -0.000632 0.000065 0.004850 0.001162 -0.000313 2 Cl 0.000101 -0.000004 0.000007 -0.000277 -0.009213 0.001037 3 Cl -0.000088 0.000082 -0.000602 -0.001316 -0.002314 0.000919 4 Cl 0.001834 -0.003345 0.000629 -0.002655 0.000852 -0.005162 5 C -0.002148 0.003372 0.001785 -0.001471 -0.000234 0.000179 6 N -0.000455 -0.001790 -0.001478 -0.000283 0.000054 0.000062 7 C 4.952392 0.429994 -0.043429 -0.041559 -0.033846 0.459947 8 C 0.429994 5.056246 0.410626 -0.015134 -0.055363 -0.025934 9 C -0.043429 0.410626 5.016456 0.406346 -0.026537 -0.030441 10 C -0.041559 -0.015134 0.406346 5.091962 0.401151 -0.023811 11 C -0.033846 -0.055363 -0.026537 0.401151 5.028659 0.447175 12 C 0.459947 -0.025934 -0.030441 -0.023811 0.447175 4.955520 13 H 0.448417 -0.041665 0.008319 -0.003309 0.009401 -0.041658 14 H -0.040503 0.454464 -0.046773 0.009582 -0.003553 0.008757 15 H 0.008456 -0.042519 0.453461 -0.044260 0.009335 -0.003187 16 H -0.001200 0.004837 -0.024635 0.431580 -0.034463 0.003939 17 H 0.003061 -0.001014 0.003632 -0.034473 0.420083 -0.025145 18 H -0.035929 0.008074 -0.003042 0.009270 -0.043979 0.445511 19 Al -0.000086 0.000015 -0.000071 -0.000267 0.002112 0.000698 20 Cl -0.000542 0.000048 0.000002 -0.000934 0.000331 0.000354 21 Cl -0.000000 0.000000 -0.000000 0.000009 -0.000038 0.000001 22 Cl 0.000220 -0.001115 -0.001418 -0.002910 0.000352 -0.000154 23 Cl 0.000003 -0.000000 0.000013 -0.000065 0.000001 0.000001 13 14 15 16 17 18 1 Al 0.000006 -0.000002 0.000123 -0.000147 -0.000535 -0.000007 2 Cl -0.000001 -0.000000 0.000000 -0.000011 0.009673 0.000746 3 Cl -0.000000 0.000000 0.000007 -0.000380 -0.001948 0.000029 4 Cl 0.000101 -0.000197 -0.000187 -0.000023 -0.000021 -0.000249 5 C -0.000044 0.000490 0.000548 -0.000103 -0.000008 0.000004 6 N -0.000008 0.000859 0.000670 -0.000009 -0.000000 0.000001 7 C 0.448417 -0.040503 0.008456 -0.001200 0.003061 -0.035929 8 C -0.041665 0.454464 -0.042519 0.004837 -0.001014 0.008074 9 C 0.008319 -0.046773 0.453461 -0.024635 0.003632 -0.003042 10 C -0.003309 0.009582 -0.044260 0.431580 -0.034473 0.009270 11 C 0.009401 -0.003553 0.009335 -0.034463 0.420083 -0.043979 12 C -0.041658 0.008757 -0.003187 0.003939 -0.025145 0.445511 13 H 0.488204 -0.004533 -0.000099 0.000033 -0.000132 -0.004474 14 H -0.004533 0.483343 -0.004491 -0.000115 0.000040 -0.000110 15 H -0.000099 -0.004491 0.484434 -0.003419 -0.000143 0.000025 16 H 0.000033 -0.000115 -0.003419 0.470805 -0.002337 -0.000092 17 H -0.000132 0.000040 -0.000143 -0.002337 0.483845 -0.004673 18 H -0.004474 -0.000110 0.000025 -0.000092 -0.004673 0.490453 19 Al -0.000006 0.000001 -0.000003 -0.000014 0.001394 0.000325 20 Cl -0.000015 0.000000 0.000000 -0.000006 -0.002027 0.000959 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000003 -0.000000 22 Cl 0.000001 -0.000013 0.001533 0.000709 -0.000041 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000007 0.000003 0.000000 19 20 21 22 23 1 Al 0.007488 0.018105 0.001767 0.502771 0.505957 2 Cl 0.465920 -0.015490 -0.015365 -0.000001 -0.000008 3 Cl 0.186992 -0.017566 -0.014778 -0.012616 -0.012764 4 Cl -0.000538 -0.000958 0.000001 -0.004095 -0.002126 5 C 0.000044 0.000249 0.000000 0.002601 0.000264 6 N 0.000001 -0.000004 -0.000000 -0.000800 0.000011 7 C -0.000086 -0.000542 -0.000000 0.000220 0.000003 8 C 0.000015 0.000048 0.000000 -0.001115 -0.000000 9 C -0.000071 0.000002 -0.000000 -0.001418 0.000013 10 C -0.000267 -0.000934 0.000009 -0.002910 -0.000065 11 C 0.002112 0.000331 -0.000038 0.000352 0.000001 12 C 0.000698 0.000354 0.000001 -0.000154 0.000001 13 H -0.000006 -0.000015 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000013 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001533 0.000001 16 H -0.000014 -0.000006 0.000001 0.000709 -0.000007 17 H 0.001394 -0.002027 0.000003 -0.000041 0.000003 18 H 0.000325 0.000959 -0.000000 -0.000000 0.000000 19 Al 10.898053 0.438639 0.470849 0.000002 0.003341 20 Cl 0.438639 16.869369 -0.015762 -0.000049 -0.005892 21 Cl 0.470849 -0.015762 16.831859 -0.000003 -0.000997 22 Cl 0.000002 -0.000049 -0.000003 16.665723 -0.011611 23 Cl 0.003341 -0.005892 -0.000997 -0.011611 16.659401 Mulliken charges: 1 1 Al 0.596985 2 Cl -0.254242 3 Cl -0.082596 4 Cl 0.122779 5 C -0.031507 6 N -0.074150 7 C -0.104713 8 C -0.179242 9 C -0.122915 10 C -0.182026 11 C -0.111129 12 C -0.168295 13 H 0.141463 14 H 0.142756 15 H 0.139716 16 H 0.155057 17 H 0.150762 18 H 0.137158 19 Al 0.525111 20 Cl -0.268813 21 Cl -0.257548 22 Cl -0.139086 23 Cl -0.135525 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.596985 2 Cl -0.254242 3 Cl -0.082596 4 Cl 0.122779 5 C -0.031507 6 N -0.074150 7 C 0.036751 8 C -0.036486 9 C 0.016801 10 C -0.026968 11 C 0.039632 12 C -0.031137 19 Al 0.525111 20 Cl -0.268813 21 Cl -0.257548 22 Cl -0.139086 23 Cl -0.135525 Electronic spatial extent (au): = 8377.4543 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5988 Y= -1.9767 Z= -2.0290 Tot= 2.8953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.4586 YY= -163.5266 ZZ= -152.4798 XY= -12.1782 XZ= -5.2224 YZ= 9.6472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3036 YY= 5.6284 ZZ= 16.6752 XY= -12.1782 XZ= -5.2224 YZ= 9.6472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.2619 YYY= -43.7565 ZZZ= -2.3999 XYY= 22.6671 XXY= 35.9020 XXZ= -8.6516 XZZ= 1.7873 YZZ= -15.2357 YYZ= 9.8246 XYZ= -7.9377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7009.3384 YYYY= -3494.2906 ZZZZ= -1446.1150 XXXY= -252.9063 XXXZ= 59.9421 YYYX= -17.0009 YYYZ= 103.4922 ZZZX= -34.3772 ZZZY= 22.4354 XXYY= -1760.1605 XXZZ= -1267.3328 YYZZ= -799.9806 XXYZ= 102.0179 YYXZ= -43.4973 ZZXY= 1.7412 N-N= 2.478907875883D+03 E-N=-1.453066127552D+04 KE= 4.024817889738D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26253 LenP2D= 57847. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000273960 -0.000147008 -0.000111674 2 17 -0.000089366 -0.000016810 0.000001553 3 17 0.000045973 0.000080113 0.000075244 4 17 0.001510523 0.000446897 -0.000153720 5 6 0.002727091 0.001035003 -0.000423833 6 7 -0.004326999 -0.001542726 0.000614428 7 6 -0.000084198 -0.000028750 -0.000037089 8 6 0.000010560 0.000069258 -0.000018033 9 6 -0.000104716 -0.000039533 0.000000891 10 6 0.000122308 -0.000019055 0.000031121 11 6 -0.000012134 0.000007159 0.000003050 12 6 0.000139049 0.000017969 0.000015665 13 1 0.000005847 0.000019566 0.000011784 14 1 -0.000077850 0.000010497 -0.000024619 15 1 -0.000021807 0.000018116 -0.000013036 16 1 -0.000039062 -0.000037629 0.000036817 17 1 0.000079015 -0.000055491 -0.000017758 18 1 0.000024476 -0.000022614 0.000004759 19 13 0.000032808 0.000434899 -0.000013683 20 17 -0.000171468 -0.000029348 -0.000194287 21 17 0.000325366 -0.000251258 0.000014351 22 17 0.000150029 -0.000024110 0.000071343 23 17 0.000028515 0.000074853 0.000126728 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326999 RMS 0.000695431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 27 29 30 31 DE= -9.42D-06 DEPred=-2.34D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 2.30D-01 DXMaxT set to 2.42D-01 ITU= 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 ITU= 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00013 0.00022 0.00051 0.00070 0.00080 Eigenvalues --- 0.00146 0.00162 0.00224 0.00250 0.00280 Eigenvalues --- 0.00489 0.00713 0.00823 0.01580 0.01585 Eigenvalues --- 0.01680 0.02375 0.02767 0.03250 0.03382 Eigenvalues --- 0.04591 0.05345 0.06473 0.06780 0.06784 Eigenvalues --- 0.06891 0.07047 0.07082 0.07105 0.07619 Eigenvalues --- 0.09520 0.09534 0.09541 0.10486 0.12685 Eigenvalues --- 0.12752 0.16311 0.18242 0.20384 0.23056 Eigenvalues --- 0.26799 0.29747 0.29762 0.30986 0.33727 Eigenvalues --- 0.42445 0.43313 0.43545 0.58735 0.58947 Eigenvalues --- 0.64405 0.66100 0.67266 0.67319 0.76282 Eigenvalues --- 0.99247 1.07742 1.21599 1.21682 1.46730 Eigenvalues --- 1.57564 1.57613 2.90236 RFO step: Lambda=-1.63441919D-04 EMin=-1.32632278D-04 Quartic linear search produced a step of -0.13415. Maximum step size ( 0.242) exceeded in Quadratic search. -- Step size scaled by 0.386 B after Tr= -0.002959 -0.002235 -0.002630 Rot= 1.000000 0.000196 0.000614 0.000397 Ang= 0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.42157 -0.00027 -0.00452 -0.02920 -0.03056 -2.45213 Y1 5.25801 -0.00015 0.00550 -0.01718 -0.01258 5.24543 Z1 -1.55047 -0.00011 -0.00234 -0.02828 -0.03832 -1.58879 X2 -7.76875 -0.00009 -0.00098 -0.03556 -0.04046 -7.80921 Y2 -3.25467 -0.00002 0.00149 0.00715 0.01209 -3.24258 Z2 -1.30992 0.00000 0.00419 -0.01221 -0.01896 -1.32888 X3 -4.59258 0.00005 0.00044 -0.05268 -0.04962 -4.64220 Y3 2.17610 0.00008 -0.00048 0.01061 0.01036 2.18646 Z3 -3.08150 0.00008 0.00451 -0.04724 -0.05192 -3.13341 X4 1.31948 0.00151 -0.00266 0.07104 0.06321 1.38268 Y4 2.64407 0.00045 0.00073 -0.00324 -0.00447 2.63961 Z4 3.46188 -0.00015 -0.00544 0.06060 0.05319 3.51507 X5 4.14386 0.00273 -0.00327 0.06346 0.05661 4.20047 Y5 3.67465 0.00104 0.00206 0.00122 -0.00116 3.67349 Z5 2.83050 -0.00042 -0.00459 0.04905 0.04554 2.87605 X6 6.14713 -0.00433 -0.00372 0.06023 0.05405 6.20118 Y6 4.40885 -0.00154 0.00274 -0.00005 -0.00351 4.40534 Z6 2.40589 0.00061 -0.00388 0.04599 0.04536 2.45125 X7 3.24840 -0.00008 -0.00180 0.03046 0.02042 3.26882 Y7 -3.86566 -0.00003 -0.00294 0.00044 -0.00663 -3.87229 Z7 1.80856 -0.00004 0.00063 -0.00960 -0.00606 1.80249 X8 4.90337 0.00001 0.00065 0.00837 0.00369 4.90707 Y8 -2.40573 0.00007 -0.00297 0.01748 0.00853 -2.39720 Z8 0.38877 -0.00002 0.00361 -0.01771 -0.00977 0.37900 X9 4.06025 -0.00010 0.00426 -0.01820 -0.01565 4.04460 Y9 -1.20634 -0.00004 -0.00214 0.02452 0.01623 -1.19011 Z9 -1.78707 0.00000 0.00271 -0.00352 0.00199 -1.78508 X10 1.56426 0.00012 0.00545 -0.02247 -0.01804 1.54621 Y10 -1.47802 -0.00002 -0.00125 0.01428 0.00857 -1.46945 Z10 -2.55016 0.00003 -0.00113 0.01843 0.01714 -2.53302 X11 -0.08820 -0.00001 0.00298 -0.00074 -0.00170 -0.08990 Y11 -2.94158 0.00001 -0.00123 -0.00130 -0.00513 -2.94671 Z11 -1.13238 0.00000 -0.00410 0.02685 0.02116 -1.11122 X12 0.75116 0.00014 -0.00063 0.02603 0.01785 0.76900 Y12 -4.13084 0.00002 -0.00211 -0.00864 -0.01318 -4.14402 Z12 1.04981 0.00002 -0.00327 0.01293 0.00961 1.05941 X13 3.90483 0.00001 -0.00464 0.05138 0.03568 3.94051 Y13 -4.79308 0.00002 -0.00361 -0.00566 -0.01327 -4.80635 Z13 3.50863 0.00001 0.00131 -0.02079 -0.01538 3.49325 X14 6.84852 -0.00008 -0.00027 0.01182 0.00568 6.85420 Y14 -2.19407 0.00001 -0.00362 0.02444 0.01351 -2.18056 Z14 0.98344 -0.00002 0.00661 -0.03512 -0.02187 0.96157 X15 5.34702 -0.00002 0.00617 -0.03562 -0.02889 5.31813 Y15 -0.05986 0.00002 -0.00214 0.03772 0.02798 -0.03188 Z15 -2.88740 -0.00001 0.00504 -0.00990 -0.00095 -2.88835 X16 0.91297 -0.00004 0.00829 -0.04314 -0.03306 0.87992 Y16 -0.55641 -0.00004 -0.00049 0.01817 0.01309 -0.54332 Z16 -4.25606 0.00004 -0.00173 0.02849 0.02543 -4.23064 X17 -2.03070 0.00008 0.00387 -0.00405 -0.00358 -2.03428 Y17 -3.16901 -0.00006 -0.00051 -0.00908 -0.01088 -3.17989 Z17 -1.73131 -0.00002 -0.00708 0.04319 0.03223 -1.69908 X18 -0.54259 0.00002 -0.00251 0.04329 0.03095 -0.51164 Y18 -5.26306 -0.00002 -0.00215 -0.02194 -0.02508 -5.28814 Z18 2.15683 0.00000 -0.00561 0.01924 0.01245 2.16927 X19 -7.28521 0.00003 0.00052 -0.02408 -0.02641 -7.31163 Y19 0.39081 0.00043 0.00086 0.00846 0.01296 0.40377 Z19 0.19247 -0.00001 0.00521 -0.02025 -0.02680 0.16566 X20 -4.93585 -0.00017 0.00078 0.00995 0.00420 -4.93166 Y20 0.67488 -0.00003 -0.00095 0.01731 0.01936 0.69423 Z20 3.40848 -0.00019 0.00507 -0.04492 -0.04880 3.35967 X21 -10.44290 0.00033 0.00146 -0.02769 -0.02713 -10.47003 Y21 2.80183 -0.00025 0.00205 0.00505 0.01324 2.81507 Z21 0.14218 0.00001 0.00613 0.00599 -0.00446 0.13772 X22 1.07191 0.00015 -0.00638 -0.00223 -0.00314 1.06876 Y22 5.77345 -0.00002 0.00800 -0.05390 -0.05022 5.72324 Z22 -3.16497 0.00007 -0.00593 0.01521 0.00571 -3.15926 X23 -4.11480 0.00003 -0.00348 -0.01226 -0.01408 -4.12888 Y23 7.51569 0.00007 0.00315 -0.01442 -0.00979 7.50589 Z23 1.11382 0.00013 0.00011 -0.01596 -0.02650 1.08732 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.063205 0.001800 NO RMS Displacement 0.026293 0.001200 NO Predicted change in Energy=-3.477330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.297613 2.775760 -0.840752 2 17 0 -4.132454 -1.715901 -0.703215 3 17 0 -2.456545 1.157024 -1.658132 4 17 0 0.731684 1.396819 1.860092 5 6 0 2.222793 1.943925 1.521938 6 7 0 3.281523 2.331207 1.297146 7 6 0 1.729785 -2.049127 0.953838 8 6 0 2.596708 -1.268544 0.200558 9 6 0 2.140308 -0.629780 -0.944624 10 6 0 0.818220 -0.777602 -1.340418 11 6 0 -0.047573 -1.559333 -0.588031 12 6 0 0.406940 -2.192923 0.560617 13 1 0 2.085228 -2.543409 1.848550 14 1 0 3.627088 -1.153903 0.508841 15 1 0 2.814235 -0.016870 -1.528448 16 1 0 0.465632 -0.287514 -2.238757 17 1 0 -1.076496 -1.682727 -0.899116 18 1 0 -0.270750 -2.798361 1.147929 19 13 0 -3.869145 0.213666 0.087666 20 17 0 -2.609721 0.367373 1.777863 21 17 0 -5.540501 1.489670 0.072879 22 17 0 0.565565 3.028607 -1.671811 23 17 0 -2.184910 3.971947 0.575386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.313215 0.000000 3 Cl 2.152101 3.460380 0.000000 4 Cl 3.648847 6.318181 4.753968 0.000000 5 C 4.320592 7.663863 5.712116 1.623909 0.000000 6 N 5.073138 8.680299 6.560320 2.773386 1.149534 7 C 5.972037 6.101041 5.884484 3.700276 4.063281 8 C 5.710207 6.804304 5.905377 3.651922 3.493682 9 C 4.840227 6.370674 4.983255 3.736009 3.565766 10 C 4.165668 5.078937 3.816779 3.870253 4.191970 11 C 4.518794 4.089502 3.785083 3.916553 4.677537 12 C 5.436648 4.736129 4.934018 3.831493 4.618979 13 H 6.853431 6.771695 6.827718 4.166247 4.501307 14 H 6.443317 7.873717 6.859063 4.088451 3.548936 15 H 5.017868 7.198903 5.401478 4.221107 3.674149 16 H 3.800934 5.053768 3.311032 4.439406 4.712724 17 H 4.464348 3.062410 3.247280 4.512909 5.468036 18 H 6.006674 4.417150 5.319469 4.371680 5.370933 19 Al 3.746874 2.101917 2.435810 5.070402 6.493277 20 Cl 3.791978 3.579734 3.528891 3.497357 5.089617 21 Cl 4.526681 3.586168 3.552159 6.522504 7.910427 22 Cl 2.055730 6.746845 3.554738 3.894184 3.758054 23 Cl 2.055141 6.146492 3.603634 4.097349 4.943347 6 7 8 9 10 6 N 0.000000 7 C 4.659729 0.000000 8 C 3.824877 1.388631 0.000000 9 C 3.885273 2.405667 1.388438 0.000000 10 C 4.763329 2.776930 2.403883 1.387956 0.000000 11 C 5.456471 2.403385 2.774645 2.403758 1.388088 12 C 5.410495 1.387523 2.403998 2.777360 2.405456 13 H 5.049460 1.082203 2.145407 3.386271 3.859133 14 H 3.589823 2.144576 1.081602 2.144243 3.383948 15 H 3.703486 3.386421 2.145570 1.081983 2.144328 16 H 5.223941 3.859279 3.384401 2.143938 1.082367 17 H 6.318826 3.382735 3.856586 3.385055 2.145681 18 H 6.241265 2.145033 3.385288 3.859369 3.385439 19 Al 7.555057 6.100697 6.634528 6.155531 4.999343 20 Cl 6.228522 5.034858 5.680759 5.564982 4.773408 21 Cl 8.946235 8.133647 8.592917 8.032572 6.897192 22 Cl 4.083809 5.833765 5.108504 4.048754 3.828952 23 Cl 5.752812 7.191758 7.104021 6.495678 5.936944 11 12 13 14 15 11 C 0.000000 12 C 1.388312 0.000000 13 H 3.384402 2.144357 0.000000 14 H 3.856247 3.384021 2.470400 0.000000 15 H 3.384305 3.859335 4.280066 2.470653 0.000000 16 H 2.146113 3.386816 4.941481 4.277235 2.468547 17 H 1.081980 2.142825 4.276323 4.938188 4.278893 18 H 2.144425 1.082014 2.471135 4.278530 4.941338 19 Al 4.266674 4.929529 6.793875 7.631589 6.879865 20 Cl 3.984250 4.139691 5.524508 6.543889 6.363853 21 Cl 6.317078 7.012234 8.807410 9.551085 8.639185 22 Cl 4.753915 5.680956 6.763851 5.623305 3.788402 23 Cl 6.042913 6.687564 7.893344 7.749715 6.732623 16 17 18 19 20 16 H 0.000000 17 H 2.473745 0.000000 18 H 4.279750 2.466629 0.000000 19 Al 4.945070 3.516950 4.810916 0.000000 20 Cl 5.100971 3.704039 3.986160 2.113420 0.000000 21 Cl 6.676501 5.562034 6.878460 2.102816 3.571554 22 Cl 3.365720 5.048771 6.527168 5.539523 5.391184 23 Cl 5.752197 5.947947 7.058958 4.147191 3.823529 21 22 23 21 Cl 0.000000 22 Cl 6.534242 0.000000 23 Cl 4.204070 3.674901 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.217272 -1.923497 -0.818493 2 17 0 2.879633 2.665692 -0.533119 3 17 0 1.384874 -0.278504 -1.568321 4 17 0 -2.072384 -0.573594 1.681371 5 6 0 -3.511495 -1.177514 1.232682 6 7 0 -4.534604 -1.604895 0.929333 7 6 0 -3.106970 2.820821 0.632741 8 6 0 -3.882393 1.998769 -0.174257 9 6 0 -3.312195 1.358298 -1.266243 10 6 0 -1.967684 1.545774 -1.555322 11 6 0 -1.193352 2.368921 -0.749328 12 6 0 -1.761783 3.004342 0.346362 13 1 0 -3.551167 3.316480 1.486073 14 1 0 -4.930251 1.853220 0.050848 15 1 0 -3.914932 0.713182 -1.891719 16 1 0 -1.526173 1.054149 -2.412580 17 1 0 -0.147007 2.523122 -0.977506 18 1 0 -1.155335 3.642177 0.975760 19 13 0 2.616672 0.740839 0.269282 20 17 0 1.228212 0.570069 1.853441 21 17 0 4.325234 -0.476312 0.414854 22 17 0 -1.561681 -2.254090 -1.794227 23 17 0 1.024409 -3.065613 0.687397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2611711 0.1620324 0.1294909 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2475.1835654286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2475.1618229743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26228 LenP2D= 57785. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.33D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001389 0.003055 -0.000419 Ang= -0.39 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20389347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2596. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2606 2318. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 4.68D-15 for 2565 1779. Error on total polarization charges = 0.01927 SCF Done: E(RwB97XD) = -4031.88281639 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78356-101.75274-101.71396-101.71373-101.69043 Alpha occ. eigenvalues -- -101.68601-101.68445 -56.28809 -56.25118 -14.46555 Alpha occ. eigenvalues -- -10.39354 -10.29242 -10.29195 -10.29187 -10.29147 Alpha occ. eigenvalues -- -10.29118 -10.29091 -9.66723 -9.64032 -9.60110 Alpha occ. eigenvalues -- -9.60088 -9.57791 -9.57352 -9.57193 -7.41484 Alpha occ. eigenvalues -- -7.40464 -7.40429 -7.38299 -7.38059 -7.37891 Alpha occ. eigenvalues -- -7.34431 -7.34409 -7.34056 -7.34028 -7.34002 Alpha occ. eigenvalues -- -7.33983 -7.32077 -7.31753 -7.31705 -7.31644 Alpha occ. eigenvalues -- -7.31487 -7.31295 -7.31275 -7.31134 -7.31115 Alpha occ. eigenvalues -- -4.35597 -4.31828 -2.89850 -2.89413 -2.89274 Alpha occ. eigenvalues -- -2.85979 -2.85659 -2.85638 -1.07115 -1.01143 Alpha occ. eigenvalues -- -0.98501 -0.96481 -0.94616 -0.93721 -0.92621 Alpha occ. eigenvalues -- -0.91188 -0.90875 -0.85208 -0.85182 -0.70204 Alpha occ. eigenvalues -- -0.70181 -0.66955 -0.62154 -0.58806 -0.55667 Alpha occ. eigenvalues -- -0.55161 -0.54051 -0.53816 -0.53642 -0.51595 Alpha occ. eigenvalues -- -0.51444 -0.51128 -0.50778 -0.49567 -0.49288 Alpha occ. eigenvalues -- -0.48325 -0.47238 -0.46836 -0.46542 -0.45227 Alpha occ. eigenvalues -- -0.45097 -0.44245 -0.43505 -0.43186 -0.42857 Alpha occ. eigenvalues -- -0.42803 -0.42480 -0.42379 -0.42291 -0.42150 Alpha occ. eigenvalues -- -0.41444 -0.41162 -0.40132 -0.33915 -0.33848 Alpha virt. eigenvalues -- 0.00060 0.01265 0.04699 0.04915 0.05719 Alpha virt. eigenvalues -- 0.06818 0.07680 0.07843 0.08734 0.10182 Alpha virt. eigenvalues -- 0.10646 0.12143 0.12512 0.14105 0.14916 Alpha virt. eigenvalues -- 0.15373 0.15679 0.17115 0.17231 0.17990 Alpha virt. eigenvalues -- 0.18727 0.19020 0.19448 0.19990 0.20520 Alpha virt. eigenvalues -- 0.21407 0.21697 0.22476 0.22760 0.23649 Alpha virt. eigenvalues -- 0.24174 0.24904 0.25830 0.26155 0.26993 Alpha virt. eigenvalues -- 0.27894 0.28198 0.28685 0.28817 0.29481 Alpha virt. eigenvalues -- 0.29564 0.30115 0.30401 0.30876 0.30984 Alpha virt. eigenvalues -- 0.31396 0.31756 0.32617 0.33339 0.33625 Alpha virt. eigenvalues -- 0.34273 0.34656 0.34891 0.36295 0.37927 Alpha virt. eigenvalues -- 0.38583 0.38950 0.39510 0.39702 0.40278 Alpha virt. eigenvalues -- 0.40677 0.40886 0.41516 0.41751 0.42059 Alpha virt. eigenvalues -- 0.42273 0.42549 0.42975 0.43429 0.44223 Alpha virt. eigenvalues -- 0.44947 0.45767 0.46233 0.46677 0.47153 Alpha virt. eigenvalues -- 0.48362 0.48418 0.48831 0.49204 0.49470 Alpha virt. eigenvalues -- 0.49743 0.50315 0.50962 0.51211 0.51347 Alpha virt. eigenvalues -- 0.52030 0.52325 0.52616 0.52775 0.53450 Alpha virt. eigenvalues -- 0.53762 0.54174 0.54790 0.55128 0.56456 Alpha virt. eigenvalues -- 0.56865 0.57197 0.57336 0.57701 0.57972 Alpha virt. eigenvalues -- 0.58259 0.59233 0.59438 0.60375 0.61051 Alpha virt. eigenvalues -- 0.61235 0.62181 0.62214 0.62759 0.63461 Alpha virt. eigenvalues -- 0.64476 0.65011 0.65994 0.66281 0.67047 Alpha virt. eigenvalues -- 0.67631 0.68108 0.68599 0.69584 0.70595 Alpha virt. eigenvalues -- 0.71093 0.71586 0.72563 0.72801 0.73566 Alpha virt. eigenvalues -- 0.74195 0.74927 0.75826 0.76128 0.76355 Alpha virt. eigenvalues -- 0.77153 0.78447 0.78480 0.79995 0.81397 Alpha virt. eigenvalues -- 0.81570 0.82139 0.82748 0.83224 0.83781 Alpha virt. eigenvalues -- 0.84107 0.84919 0.85694 0.85961 0.87150 Alpha virt. eigenvalues -- 0.87711 0.88283 0.88918 0.89224 0.90252 Alpha virt. eigenvalues -- 0.90769 0.91266 0.93005 0.93451 0.94416 Alpha virt. eigenvalues -- 0.95733 0.96949 0.97761 0.98319 1.00824 Alpha virt. eigenvalues -- 1.02690 1.03545 1.04026 1.04606 1.05185 Alpha virt. eigenvalues -- 1.05957 1.06668 1.08655 1.08718 1.09652 Alpha virt. eigenvalues -- 1.10119 1.10900 1.12114 1.12376 1.12951 Alpha virt. eigenvalues -- 1.13464 1.14180 1.15568 1.16299 1.16964 Alpha virt. eigenvalues -- 1.17185 1.18004 1.18183 1.18292 1.18642 Alpha virt. eigenvalues -- 1.19018 1.19288 1.19527 1.20316 1.21320 Alpha virt. eigenvalues -- 1.22105 1.23475 1.25374 1.25858 1.27063 Alpha virt. eigenvalues -- 1.27572 1.28082 1.28698 1.29679 1.30868 Alpha virt. eigenvalues -- 1.32224 1.32802 1.34307 1.35097 1.35527 Alpha virt. eigenvalues -- 1.37993 1.38434 1.39941 1.41825 1.43398 Alpha virt. eigenvalues -- 1.43897 1.45002 1.46434 1.48562 1.49272 Alpha virt. eigenvalues -- 1.52033 1.55539 1.55877 1.58086 1.59429 Alpha virt. eigenvalues -- 1.62131 1.64251 1.65878 1.66423 1.66907 Alpha virt. eigenvalues -- 1.68720 1.69208 1.69913 1.71160 1.72377 Alpha virt. eigenvalues -- 1.76142 1.78166 1.79906 1.81491 1.81883 Alpha virt. eigenvalues -- 1.82837 1.83264 1.83572 1.83971 1.84333 Alpha virt. eigenvalues -- 1.84904 1.85438 1.86285 1.86908 1.87255 Alpha virt. eigenvalues -- 1.87441 1.88039 1.88222 1.88587 1.89557 Alpha virt. eigenvalues -- 1.90183 1.90213 1.91293 1.91658 1.92167 Alpha virt. eigenvalues -- 1.92520 1.93282 1.94444 1.95023 1.95448 Alpha virt. eigenvalues -- 1.96131 1.96723 1.96797 1.98169 1.98461 Alpha virt. eigenvalues -- 1.98897 1.99582 2.00365 2.00919 2.02018 Alpha virt. eigenvalues -- 2.02590 2.02821 2.03645 2.04318 2.05197 Alpha virt. eigenvalues -- 2.05542 2.06775 2.07367 2.08346 2.08626 Alpha virt. eigenvalues -- 2.09162 2.09846 2.10260 2.11902 2.12015 Alpha virt. eigenvalues -- 2.12645 2.13014 2.13584 2.13842 2.14140 Alpha virt. eigenvalues -- 2.14505 2.14725 2.15137 2.15331 2.15630 Alpha virt. eigenvalues -- 2.16765 2.16902 2.17076 2.17178 2.17496 Alpha virt. eigenvalues -- 2.17674 2.18049 2.18659 2.18699 2.19166 Alpha virt. eigenvalues -- 2.19833 2.20324 2.20762 2.21543 2.24994 Alpha virt. eigenvalues -- 2.25878 2.27246 2.28992 2.29375 2.30532 Alpha virt. eigenvalues -- 2.31007 2.31558 2.32106 2.32863 2.33007 Alpha virt. eigenvalues -- 2.33204 2.33963 2.34685 2.35814 2.36417 Alpha virt. eigenvalues -- 2.36481 2.36867 2.37343 2.37658 2.38079 Alpha virt. eigenvalues -- 2.38677 2.39056 2.39686 2.40551 2.40646 Alpha virt. eigenvalues -- 2.41734 2.42509 2.43698 2.44218 2.44864 Alpha virt. eigenvalues -- 2.45932 2.46352 2.46462 2.47548 2.48218 Alpha virt. eigenvalues -- 2.48544 2.49870 2.50597 2.51407 2.52040 Alpha virt. eigenvalues -- 2.52453 2.53935 2.57103 2.58875 2.59635 Alpha virt. eigenvalues -- 2.60026 2.61028 2.62061 2.62783 2.67245 Alpha virt. eigenvalues -- 2.67696 2.69493 2.70490 2.71247 2.71353 Alpha virt. eigenvalues -- 2.73766 2.74071 2.78000 2.78502 2.79253 Alpha virt. eigenvalues -- 2.83200 2.83627 2.83957 2.84945 2.85403 Alpha virt. eigenvalues -- 2.86403 2.88497 2.90234 2.90728 2.91431 Alpha virt. eigenvalues -- 2.91852 2.92116 2.94825 2.96111 2.97892 Alpha virt. eigenvalues -- 2.98160 3.00526 3.00986 3.01651 3.05836 Alpha virt. eigenvalues -- 3.06034 3.06481 3.07937 3.09819 3.10810 Alpha virt. eigenvalues -- 3.13663 3.13827 3.14613 3.14834 3.14948 Alpha virt. eigenvalues -- 3.15409 3.15582 3.16794 3.21387 3.21539 Alpha virt. eigenvalues -- 3.22931 3.24223 3.24879 3.27080 3.27973 Alpha virt. eigenvalues -- 3.30120 3.30901 3.31620 3.32154 3.35557 Alpha virt. eigenvalues -- 3.36010 3.38185 3.38716 3.39810 3.39978 Alpha virt. eigenvalues -- 3.40151 3.40395 3.41385 3.42324 3.44322 Alpha virt. eigenvalues -- 3.49515 3.49663 3.49976 3.50592 3.53891 Alpha virt. eigenvalues -- 3.59620 3.59742 3.63532 3.64346 3.66042 Alpha virt. eigenvalues -- 3.68341 3.69833 3.71230 3.71557 3.77094 Alpha virt. eigenvalues -- 3.77137 3.80837 3.84999 3.85206 3.85654 Alpha virt. eigenvalues -- 3.86000 3.86457 3.86626 3.86754 3.89348 Alpha virt. eigenvalues -- 3.90241 3.91684 3.92550 3.93768 3.96356 Alpha virt. eigenvalues -- 3.96620 3.97174 3.98612 3.99800 4.00930 Alpha virt. eigenvalues -- 4.03321 4.03341 4.04126 4.07477 4.07762 Alpha virt. eigenvalues -- 4.15705 4.18909 4.19875 4.23940 4.24575 Alpha virt. eigenvalues -- 4.25485 4.30031 4.32312 4.32548 4.33388 Alpha virt. eigenvalues -- 4.36205 4.36455 4.40544 4.40761 4.40999 Alpha virt. eigenvalues -- 4.41503 4.41653 4.51017 4.55366 4.55637 Alpha virt. eigenvalues -- 4.57554 4.57762 4.63928 4.67573 4.67918 Alpha virt. eigenvalues -- 4.69064 4.74108 4.74792 4.75480 4.76618 Alpha virt. eigenvalues -- 4.81373 4.84965 4.85516 4.85995 4.86677 Alpha virt. eigenvalues -- 4.87031 4.91078 4.96606 5.07924 5.08450 Alpha virt. eigenvalues -- 5.11235 5.12022 5.14954 5.22436 5.23259 Alpha virt. eigenvalues -- 5.30560 5.31210 5.32190 5.44843 5.45562 Alpha virt. eigenvalues -- 5.52359 5.53766 5.55627 5.63725 5.64440 Alpha virt. eigenvalues -- 5.65798 5.66999 5.68202 5.87574 5.87605 Alpha virt. eigenvalues -- 5.92101 5.94840 6.26683 6.26877 6.32227 Alpha virt. eigenvalues -- 6.89853 7.89394 7.97451 8.08920 8.11982 Alpha virt. eigenvalues -- 8.12093 8.12722 8.14098 8.14491 8.14686 Alpha virt. eigenvalues -- 8.15918 8.16275 8.16462 8.17958 8.18269 Alpha virt. eigenvalues -- 8.19067 8.19744 8.20443 8.21252 8.22099 Alpha virt. eigenvalues -- 8.23214 8.23637 8.24480 8.25094 8.25880 Alpha virt. eigenvalues -- 8.27186 8.27842 8.29338 8.29518 8.30039 Alpha virt. eigenvalues -- 8.30748 8.31945 8.33443 8.33899 8.35686 Alpha virt. eigenvalues -- 8.37220 8.42726 8.47123 9.25348 9.47677 Alpha virt. eigenvalues -- 9.50201 9.52794 9.54599 9.56448 10.80664 Alpha virt. eigenvalues -- 10.82432 10.83266 10.85454 10.86522 10.87809 Alpha virt. eigenvalues -- 10.88456 10.88826 10.89046 10.89762 10.91869 Alpha virt. eigenvalues -- 10.93492 10.96188 11.00348 11.13039 11.16758 Alpha virt. eigenvalues -- 11.22886 11.25535 11.26734 11.27006 11.45192 Alpha virt. eigenvalues -- 22.54635 22.70489 23.28537 23.29366 23.39503 Alpha virt. eigenvalues -- 23.40282 24.26140 24.96933 25.01377 25.02191 Alpha virt. eigenvalues -- 25.08136 25.26518 25.47814 26.63859 32.25301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.972652 -0.000565 0.363988 0.024411 -0.000580 -0.000361 2 Cl -0.000565 16.832337 -0.015000 0.000000 -0.000000 -0.000000 3 Cl 0.363988 -0.015000 16.609752 -0.000101 0.000030 -0.000000 4 Cl 0.024411 0.000000 -0.000101 16.530750 0.388577 -0.050679 5 C -0.000580 -0.000000 0.000030 0.388577 4.785320 0.855610 6 N -0.000361 -0.000000 -0.000000 -0.050679 0.855610 6.271868 7 C 0.000063 0.000099 -0.000070 0.001764 -0.002099 -0.000442 8 C -0.000640 -0.000005 0.000062 -0.003431 0.003359 -0.001750 9 C 0.000058 0.000007 -0.000480 0.000680 0.001673 -0.001411 10 C 0.005062 -0.000275 -0.000991 -0.002685 -0.001541 -0.000261 11 C 0.001203 -0.008814 -0.002216 0.001000 -0.000189 0.000053 12 C -0.000318 0.001029 0.000713 -0.004950 0.000159 0.000056 13 H 0.000006 -0.000000 -0.000000 0.000093 -0.000043 -0.000008 14 H -0.000003 -0.000000 0.000000 -0.000200 0.000500 0.000883 15 H 0.000123 0.000000 0.000008 -0.000195 0.000551 0.000660 16 H -0.000198 -0.000007 -0.000478 -0.000033 -0.000098 -0.000009 17 H -0.000532 0.009381 -0.001780 -0.000021 -0.000007 -0.000000 18 H -0.000006 0.000656 0.000025 -0.000243 0.000004 0.000001 19 Al 0.007700 0.466138 0.186246 -0.000515 0.000037 0.000001 20 Cl 0.019057 -0.015454 -0.017661 -0.000933 0.000226 -0.000003 21 Cl 0.001757 -0.015387 -0.014673 0.000001 0.000000 -0.000000 22 Cl 0.502123 -0.000001 -0.012536 -0.003840 0.002487 -0.000704 23 Cl 0.505245 -0.000008 -0.012724 -0.001807 0.000230 0.000010 7 8 9 10 11 12 1 Al 0.000063 -0.000640 0.000058 0.005062 0.001203 -0.000318 2 Cl 0.000099 -0.000005 0.000007 -0.000275 -0.008814 0.001029 3 Cl -0.000070 0.000062 -0.000480 -0.000991 -0.002216 0.000713 4 Cl 0.001764 -0.003431 0.000680 -0.002685 0.001000 -0.004950 5 C -0.002099 0.003359 0.001673 -0.001541 -0.000189 0.000159 6 N -0.000442 -0.001750 -0.001411 -0.000261 0.000053 0.000056 7 C 4.952606 0.429832 -0.043168 -0.041908 -0.034232 0.461182 8 C 0.429832 5.057325 0.410642 -0.014880 -0.054985 -0.026760 9 C -0.043168 0.410642 5.016687 0.405603 -0.026571 -0.030121 10 C -0.041908 -0.014880 0.405603 5.093635 0.401441 -0.023644 11 C -0.034232 -0.054985 -0.026571 0.401441 5.023590 0.449614 12 C 0.461182 -0.026760 -0.030121 -0.023644 0.449614 4.951386 13 H 0.448244 -0.041621 0.008296 -0.003297 0.009373 -0.041524 14 H -0.040518 0.454676 -0.046955 0.009629 -0.003566 0.008744 15 H 0.008393 -0.042096 0.453130 -0.044279 0.009273 -0.003153 16 H -0.001139 0.004717 -0.024474 0.430352 -0.033565 0.003777 17 H 0.003258 -0.001094 0.003855 -0.035343 0.420944 -0.025184 18 H -0.036148 0.008077 -0.003038 0.009287 -0.043768 0.445434 19 Al -0.000065 0.000006 -0.000057 -0.000270 0.002223 0.000656 20 Cl -0.000514 0.000054 -0.000026 -0.000897 0.000224 0.000511 21 Cl -0.000000 0.000000 -0.000000 0.000008 -0.000039 0.000001 22 Cl 0.000232 -0.001224 -0.001611 -0.002928 0.000439 -0.000166 23 Cl 0.000003 -0.000000 0.000013 -0.000068 0.000001 0.000001 13 14 15 16 17 18 1 Al 0.000006 -0.000003 0.000123 -0.000198 -0.000532 -0.000006 2 Cl -0.000000 -0.000000 0.000000 -0.000007 0.009381 0.000656 3 Cl -0.000000 0.000000 0.000008 -0.000478 -0.001780 0.000025 4 Cl 0.000093 -0.000200 -0.000195 -0.000033 -0.000021 -0.000243 5 C -0.000043 0.000500 0.000551 -0.000098 -0.000007 0.000004 6 N -0.000008 0.000883 0.000660 -0.000009 -0.000000 0.000001 7 C 0.448244 -0.040518 0.008393 -0.001139 0.003258 -0.036148 8 C -0.041621 0.454676 -0.042096 0.004717 -0.001094 0.008077 9 C 0.008296 -0.046955 0.453130 -0.024474 0.003855 -0.003038 10 C -0.003297 0.009629 -0.044279 0.430352 -0.035343 0.009287 11 C 0.009373 -0.003566 0.009273 -0.033565 0.420944 -0.043768 12 C -0.041524 0.008744 -0.003153 0.003777 -0.025184 0.445434 13 H 0.488247 -0.004520 -0.000100 0.000034 -0.000133 -0.004484 14 H -0.004520 0.483145 -0.004476 -0.000115 0.000039 -0.000111 15 H -0.000100 -0.004476 0.484264 -0.003380 -0.000140 0.000025 16 H 0.000034 -0.000115 -0.003380 0.470404 -0.002312 -0.000094 17 H -0.000133 0.000039 -0.000140 -0.002312 0.484545 -0.004675 18 H -0.004484 -0.000111 0.000025 -0.000094 -0.004675 0.490467 19 Al -0.000006 0.000001 -0.000003 -0.000020 0.001484 0.000293 20 Cl -0.000013 0.000000 0.000000 -0.000002 -0.002192 0.000898 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000005 -0.000000 22 Cl 0.000001 -0.000015 0.001670 0.000529 -0.000039 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000008 0.000003 0.000000 19 20 21 22 23 1 Al 0.007700 0.019057 0.001757 0.502123 0.505245 2 Cl 0.466138 -0.015454 -0.015387 -0.000001 -0.000008 3 Cl 0.186246 -0.017661 -0.014673 -0.012536 -0.012724 4 Cl -0.000515 -0.000933 0.000001 -0.003840 -0.001807 5 C 0.000037 0.000226 0.000000 0.002487 0.000230 6 N 0.000001 -0.000003 -0.000000 -0.000704 0.000010 7 C -0.000065 -0.000514 -0.000000 0.000232 0.000003 8 C 0.000006 0.000054 0.000000 -0.001224 -0.000000 9 C -0.000057 -0.000026 -0.000000 -0.001611 0.000013 10 C -0.000270 -0.000897 0.000008 -0.002928 -0.000068 11 C 0.002223 0.000224 -0.000039 0.000439 0.000001 12 C 0.000656 0.000511 0.000001 -0.000166 0.000001 13 H -0.000006 -0.000013 -0.000000 0.000001 0.000000 14 H 0.000001 0.000000 0.000000 -0.000015 -0.000000 15 H -0.000003 0.000000 -0.000000 0.001670 0.000001 16 H -0.000020 -0.000002 0.000001 0.000529 -0.000008 17 H 0.001484 -0.002192 0.000005 -0.000039 0.000003 18 H 0.000293 0.000898 -0.000000 -0.000000 0.000000 19 Al 10.898124 0.438627 0.470712 -0.000015 0.003421 20 Cl 0.438627 16.868283 -0.015724 -0.000056 -0.006280 21 Cl 0.470712 -0.015724 16.831856 -0.000003 -0.001014 22 Cl -0.000015 -0.000056 -0.000003 16.667021 -0.011684 23 Cl 0.003421 -0.006280 -0.001014 -0.011684 16.661278 Mulliken charges: 1 1 Al 0.599754 2 Cl -0.254129 3 Cl -0.082113 4 Cl 0.122354 5 C -0.034207 6 N -0.073514 7 C -0.105372 8 C -0.180267 9 C -0.122734 10 C -0.181752 11 C -0.111433 12 C -0.167444 13 H 0.141455 14 H 0.142861 15 H 0.139722 16 H 0.156118 17 H 0.149939 18 H 0.137400 19 Al 0.525281 20 Cl -0.268124 21 Cl -0.257502 22 Cl -0.139681 23 Cl -0.136614 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.599754 2 Cl -0.254129 3 Cl -0.082113 4 Cl 0.122354 5 C -0.034207 6 N -0.073514 7 C 0.036083 8 C -0.037405 9 C 0.016989 10 C -0.025634 11 C 0.038505 12 C -0.030044 19 Al 0.525281 20 Cl -0.268124 21 Cl -0.257502 22 Cl -0.139681 23 Cl -0.136614 Electronic spatial extent (au): = 8415.8900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4758 Y= -1.9601 Z= -2.1026 Tot= 2.9137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.8765 YY= -163.4881 ZZ= -152.3168 XY= -12.4575 XZ= -5.5121 YZ= 9.7707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6494 YY= 5.7391 ZZ= 16.9103 XY= -12.4575 XZ= -5.5121 YZ= 9.7707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.0321 YYY= -43.2466 ZZZ= -2.3023 XYY= 22.9045 XXY= 36.9790 XXZ= -9.0995 XZZ= 2.1422 YZZ= -15.5678 YYZ= 9.5547 XYZ= -7.7645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7096.0134 YYYY= -3476.5558 ZZZZ= -1451.3201 XXXY= -262.6984 XXXZ= 56.3759 YYYX= -19.8428 YYYZ= 104.0353 ZZZX= -35.8371 ZZZY= 22.9435 XXYY= -1770.1499 XXZZ= -1277.3834 YYZZ= -797.7773 XXYZ= 102.4087 YYXZ= -44.7493 ZZXY= 2.4620 N-N= 2.475161822974D+03 E-N=-1.452320412678D+04 KE= 4.024829954033D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26228 LenP2D= 57785. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000020399 0.000159653 0.000228912 2 17 -0.000021036 -0.000034368 0.000002260 3 17 -0.000059766 -0.000000677 0.000044833 4 17 0.000661637 0.000258315 0.000163260 5 6 -0.000141026 -0.000219267 0.000381664 6 7 -0.000558290 -0.000063206 -0.000340785 7 6 0.000327360 0.000023442 0.000083830 8 6 -0.000072119 0.000078365 -0.000138112 9 6 0.000395729 -0.000065974 0.000211622 10 6 -0.000352092 -0.000006306 -0.000072546 11 6 -0.000013458 -0.000130406 0.000079098 12 6 -0.000361498 0.000044577 -0.000187362 13 1 0.000034662 0.000090278 -0.000076265 14 1 0.000310976 0.000082877 0.000068971 15 1 0.000077816 0.000014938 0.000026055 16 1 -0.000077309 -0.000086495 0.000054757 17 1 -0.000273163 -0.000092749 -0.000042479 18 1 -0.000070262 -0.000015403 -0.000028475 19 13 0.000018813 0.000449258 0.000096208 20 17 -0.000247582 -0.000101864 -0.000380152 21 17 0.000435056 -0.000296298 0.000020073 22 17 -0.000227461 0.000016052 0.000149609 23 17 0.000233411 -0.000104741 -0.000344978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661637 RMS 0.000213167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 29 30 31 32 DE= -2.40D-05 DEPred=-3.48D-05 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.0643D-01 6.5521D-01 Trust test= 6.89D-01 RLast= 2.18D-01 DXMaxT set to 4.06D-01 ITU= 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 ITU= 0 1 0 0 0 -1 0 1 0 -1 1 0 Linear search step of 0.437 exceeds DXMaxT= 0.406 but not scaled. Quartic linear search produced a step of 2.00000. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.45213 -0.00002 -0.06113 0.00000 -0.06113 -2.51326 Y1 5.24543 0.00016 -0.02517 0.00000 -0.02517 5.22026 Z1 -1.58879 0.00023 -0.07664 0.00000 -0.07664 -1.66543 X2 -7.80921 -0.00002 -0.08092 0.00000 -0.08092 -7.89013 Y2 -3.24258 -0.00003 0.02417 0.00000 0.02417 -3.21841 Z2 -1.32888 0.00000 -0.03792 0.00000 -0.03792 -1.36681 X3 -4.64220 -0.00006 -0.09923 0.00000 -0.09923 -4.74143 Y3 2.18646 -0.00000 0.02072 0.00000 0.02072 2.20718 Z3 -3.13341 0.00004 -0.10383 0.00000 -0.10383 -3.23725 X4 1.38268 0.00066 0.12641 0.00000 0.12641 1.50909 Y4 2.63961 0.00026 -0.00893 0.00000 -0.00893 2.63067 Z4 3.51507 0.00016 0.10638 0.00000 0.10638 3.62144 X5 4.20047 -0.00014 0.11323 0.00000 0.11323 4.31370 Y5 3.67349 -0.00022 -0.00233 0.00000 -0.00233 3.67116 Z5 2.87605 0.00038 0.09109 0.00000 0.09109 2.96713 X6 6.20118 -0.00056 0.10810 0.00000 0.10810 6.30928 Y6 4.40534 -0.00006 -0.00702 0.00000 -0.00702 4.39832 Z6 2.45125 -0.00034 0.09072 0.00000 0.09072 2.54198 X7 3.26882 0.00033 0.04083 0.00000 0.04083 3.30965 Y7 -3.87229 0.00002 -0.01326 0.00000 -0.01326 -3.88555 Z7 1.80249 0.00008 -0.01213 0.00000 -0.01213 1.79036 X8 4.90707 -0.00007 0.00739 0.00000 0.00739 4.91445 Y8 -2.39720 0.00008 0.01705 0.00000 0.01705 -2.38015 Z8 0.37900 -0.00014 -0.01954 0.00000 -0.01954 0.35946 X9 4.04460 0.00040 -0.03131 0.00000 -0.03131 4.01329 Y9 -1.19011 -0.00007 0.03246 0.00000 0.03246 -1.15765 Z9 -1.78508 0.00021 0.00398 0.00000 0.00398 -1.78110 X10 1.54621 -0.00035 -0.03609 0.00000 -0.03609 1.51012 Y10 -1.46945 -0.00001 0.01714 0.00000 0.01714 -1.45232 Z10 -2.53302 -0.00007 0.03428 0.00000 0.03428 -2.49874 X11 -0.08990 -0.00001 -0.00340 0.00000 -0.00340 -0.09330 Y11 -2.94671 -0.00013 -0.01026 0.00000 -0.01026 -2.95697 Z11 -1.11122 0.00008 0.04233 0.00000 0.04233 -1.06889 X12 0.76900 -0.00036 0.03569 0.00000 0.03569 0.80469 Y12 -4.14402 0.00004 -0.02636 0.00000 -0.02636 -4.17038 Z12 1.05941 -0.00019 0.01921 0.00000 0.01921 1.07863 X13 3.94051 0.00003 0.07136 0.00000 0.07136 4.01187 Y13 -4.80635 0.00009 -0.02654 0.00000 -0.02654 -4.83288 Z13 3.49325 -0.00008 -0.03076 0.00000 -0.03076 3.46249 X14 6.85420 0.00031 0.01136 0.00000 0.01136 6.86556 Y14 -2.18056 0.00008 0.02703 0.00000 0.02703 -2.15353 Z14 0.96157 0.00007 -0.04374 0.00000 -0.04374 0.91783 X15 5.31813 0.00008 -0.05778 0.00000 -0.05778 5.26035 Y15 -0.03188 0.00001 0.05596 0.00000 0.05596 0.02408 Z15 -2.88835 0.00003 -0.00191 0.00000 -0.00191 -2.89025 X16 0.87992 -0.00008 -0.06611 0.00000 -0.06611 0.81380 Y16 -0.54332 -0.00009 0.02617 0.00000 0.02617 -0.51715 Z16 -4.23064 0.00005 0.05085 0.00000 0.05085 -4.17979 X17 -2.03428 -0.00027 -0.00716 0.00000 -0.00716 -2.04144 Y17 -3.17989 -0.00009 -0.02176 0.00000 -0.02176 -3.20165 Z17 -1.69908 -0.00004 0.06446 0.00000 0.06446 -1.63462 X18 -0.51164 -0.00007 0.06190 0.00000 0.06190 -0.44974 Y18 -5.28814 -0.00002 -0.05016 0.00000 -0.05016 -5.33830 Z18 2.16927 -0.00003 0.02489 0.00000 0.02489 2.19416 X19 -7.31163 0.00002 -0.05282 0.00000 -0.05282 -7.36445 Y19 0.40377 0.00045 0.02592 0.00000 0.02592 0.42969 Z19 0.16566 0.00010 -0.05361 0.00000 -0.05361 0.11206 X20 -4.93166 -0.00025 0.00840 0.00000 0.00840 -4.92326 Y20 0.69423 -0.00010 0.03871 0.00000 0.03871 0.73295 Z20 3.35967 -0.00038 -0.09761 0.00000 -0.09761 3.26207 X21 -10.47003 0.00044 -0.05427 0.00000 -0.05427 -10.52430 Y21 2.81507 -0.00030 0.02647 0.00000 0.02647 2.84154 Z21 0.13772 0.00002 -0.00892 0.00000 -0.00892 0.12880 X22 1.06876 -0.00023 -0.00629 0.00000 -0.00629 1.06248 Y22 5.72324 0.00002 -0.10043 0.00000 -0.10043 5.62280 Z22 -3.15926 0.00015 0.01141 0.00000 0.01141 -3.14785 X23 -4.12888 0.00023 -0.02815 0.00000 -0.02815 -4.15703 Y23 7.50589 -0.00010 -0.01959 0.00000 -0.01959 7.48630 Z23 1.08732 -0.00034 -0.05300 0.00000 -0.05300 1.03432 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.126410 0.001800 NO RMS Displacement 0.052585 0.001200 NO Predicted change in Energy=-3.625741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.329962 2.762441 -0.881309 2 17 0 -4.175275 -1.703110 -0.723283 3 17 0 -2.509058 1.167987 -1.713078 4 17 0 0.798577 1.392091 1.916385 5 6 0 2.282711 1.942694 1.570139 6 7 0 3.338726 2.327491 1.345156 7 6 0 1.751393 -2.056144 0.947420 8 6 0 2.600617 -1.259520 0.190217 9 6 0 2.123741 -0.612604 -0.942517 10 6 0 0.799123 -0.768532 -1.322277 11 6 0 -0.049373 -1.564762 -0.565633 12 6 0 0.425826 -2.206871 0.570785 13 1 0 2.122993 -2.557452 1.832272 14 1 0 3.633099 -1.139601 0.485693 15 1 0 2.783658 0.012744 -1.529457 16 1 0 0.430647 -0.273665 -2.211847 17 1 0 -1.080286 -1.694241 -0.865005 18 1 0 -0.237993 -2.824905 1.161101 19 13 0 -3.897098 0.227384 0.059299 20 17 0 -2.605278 0.387859 1.726211 21 17 0 -5.569218 1.503678 0.068159 22 17 0 0.562238 2.975460 -1.665772 23 17 0 -2.199808 3.961581 0.547341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.297351 0.000000 3 Cl 2.150439 3.463982 0.000000 4 Cl 3.773013 6.425521 4.915656 0.000000 5 C 4.442182 7.762555 5.860096 1.620402 0.000000 6 N 5.190662 8.774075 6.700285 2.766519 1.146235 7 C 6.004811 6.167761 5.968644 3.706356 4.081762 8 C 5.724839 6.851567 5.968593 3.641160 3.501346 9 C 4.829362 6.396473 5.022658 3.734727 3.587236 10 C 4.146712 5.096750 3.853166 3.893228 4.232948 11 C 4.523742 4.131230 3.851571 3.952519 4.722540 12 C 5.466757 4.806092 5.021876 3.860326 4.654635 13 H 6.898382 6.850470 6.921293 4.166539 4.510603 14 H 6.459612 7.921481 6.919945 4.060894 3.535550 15 H 4.990270 7.212546 5.420438 4.209153 3.685533 16 H 3.753400 5.047143 3.311947 4.466812 4.758761 17 H 4.463700 3.098245 3.309527 4.559792 5.519690 18 H 6.048328 4.506830 5.418656 4.407720 5.408444 19 Al 3.728464 2.101577 2.439818 5.182150 6.589003 20 Cl 3.750231 3.582885 3.527970 3.553995 5.131696 21 Cl 4.522971 3.585101 3.556694 6.631531 8.006338 22 Cl 2.059412 6.724681 3.563994 3.923615 3.807591 23 Cl 2.058061 6.132347 3.606841 4.179339 5.021453 6 7 8 9 10 6 N 0.000000 7 C 4.679110 0.000000 8 C 3.839965 1.388938 0.000000 9 C 3.918392 2.407138 1.388883 0.000000 10 C 4.811459 2.777821 2.402933 1.386775 0.000000 11 C 5.502722 2.402820 2.772531 2.402305 1.387961 12 C 5.444729 1.386254 2.402504 2.777532 2.406626 13 H 5.057465 1.082755 2.146881 3.388493 3.860575 14 H 3.584140 2.143376 1.080604 2.143751 3.381991 15 H 3.732231 3.388331 2.146959 1.082150 2.142825 16 H 5.279697 3.860385 3.383872 2.143046 1.082591 17 H 6.370777 3.381459 3.853768 3.382563 2.144344 18 H 6.274869 2.143435 3.383897 3.859699 3.386952 19 Al 7.643365 6.157005 6.666958 6.161146 4.995507 20 Cl 6.264069 5.055715 5.672256 5.521473 4.713859 21 Cl 9.036639 8.187599 8.625333 8.042495 6.903044 22 Cl 4.146617 5.793091 5.053190 3.979396 3.767171 23 Cl 5.829418 7.210067 7.101515 6.468070 5.904492 11 12 13 14 15 11 C 0.000000 12 C 1.389087 0.000000 13 H 3.384457 2.143509 0.000000 14 H 3.853134 3.381258 2.470627 0.000000 15 H 3.382831 3.859673 4.282943 2.471897 0.000000 16 H 2.146479 3.388267 4.943138 4.275776 2.466647 17 H 1.081282 2.143048 4.275679 4.934370 4.276138 18 H 2.145961 1.082172 2.469060 4.275720 4.941835 19 Al 4.290375 4.987474 6.865875 7.665137 6.870424 20 Cl 3.949421 4.153941 5.571593 6.541358 6.307196 21 Cl 6.347102 7.068335 8.875527 9.583522 8.633991 22 Cl 4.711474 5.646003 6.729441 5.567110 3.705533 23 Cl 6.033535 6.704052 7.926881 7.749107 6.688897 16 17 18 19 20 16 H 0.000000 17 H 2.472840 0.000000 18 H 4.281669 2.468393 0.000000 19 Al 4.913098 3.532905 4.890756 0.000000 20 Cl 5.016249 3.657205 4.030539 2.114982 0.000000 21 Cl 6.660011 5.589990 6.953640 2.103566 3.574790 22 Cl 3.297321 5.014501 6.501986 5.514841 5.313604 23 Cl 5.698221 5.936024 7.090967 4.130763 3.784921 21 22 23 21 Cl 0.000000 22 Cl 6.539680 0.000000 23 Cl 4.198073 3.674126 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.265177 -1.906129 -0.852584 2 17 0 2.915103 2.666389 -0.489411 3 17 0 1.459405 -0.277441 -1.591220 4 17 0 -2.172719 -0.586089 1.706671 5 6 0 -3.595134 -1.196930 1.227807 6 7 0 -4.609556 -1.624348 0.908253 7 6 0 -3.154176 2.811878 0.598686 8 6 0 -3.896315 1.974754 -0.224479 9 6 0 -3.288723 1.333575 -1.296262 10 6 0 -1.940288 1.535629 -1.549325 11 6 0 -1.198805 2.372325 -0.726780 12 6 0 -1.804907 3.008809 0.348902 13 1 0 -3.627742 3.308744 1.436073 14 1 0 -4.947370 1.818874 -0.027780 15 1 0 -3.865336 0.676776 -1.934371 16 1 0 -1.469612 1.045025 -2.391806 17 1 0 -0.149288 2.537653 -0.927653 18 1 0 -1.224469 3.658487 0.990857 19 13 0 2.634124 0.735783 0.291895 20 17 0 1.194182 0.545209 1.829229 21 17 0 4.343552 -0.475508 0.480625 22 17 0 -1.533265 -2.200275 -1.811888 23 17 0 1.036677 -3.054688 0.670970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2623362 0.1590145 0.1281870 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2467.6245463145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2467.6029601206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26152 LenP2D= 57616. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.32D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999978 -0.002893 0.006000 -0.000683 Ang= -0.77 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 20782272. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2630 2345. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2624 2571. Error on total polarization charges = 0.01930 SCF Done: E(RwB97XD) = -4031.88281453 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78107-101.75293-101.71368-101.71331-101.69050 Alpha occ. eigenvalues -- -101.68611-101.68457 -56.28844 -56.25154 -14.46334 Alpha occ. eigenvalues -- -10.39144 -10.29219 -10.29177 -10.29166 -10.29125 Alpha occ. eigenvalues -- -10.29099 -10.29071 -9.66487 -9.64048 -9.60076 Alpha occ. eigenvalues -- -9.60042 -9.57795 -9.57362 -9.57203 -7.41247 Alpha occ. eigenvalues -- -7.40223 -7.40195 -7.38314 -7.38077 -7.37906 Alpha occ. eigenvalues -- -7.34398 -7.34365 -7.34023 -7.33982 -7.33968 Alpha occ. eigenvalues -- -7.33937 -7.32081 -7.31757 -7.31708 -7.31654 Alpha occ. eigenvalues -- -7.31498 -7.31305 -7.31285 -7.31145 -7.31125 Alpha occ. eigenvalues -- -4.35619 -4.31860 -2.89874 -2.89433 -2.89296 Alpha occ. eigenvalues -- -2.86012 -2.85689 -2.85670 -1.07078 -1.01081 Alpha occ. eigenvalues -- -0.98507 -0.96473 -0.94554 -0.93660 -0.92615 Alpha occ. eigenvalues -- -0.91189 -0.90878 -0.85222 -0.85145 -0.70214 Alpha occ. eigenvalues -- -0.70149 -0.66768 -0.62146 -0.58741 -0.55670 Alpha occ. eigenvalues -- -0.55153 -0.54039 -0.53688 -0.53562 -0.51575 Alpha occ. eigenvalues -- -0.51436 -0.51114 -0.50758 -0.49581 -0.49183 Alpha occ. eigenvalues -- -0.48283 -0.47250 -0.46834 -0.46558 -0.45203 Alpha occ. eigenvalues -- -0.45072 -0.44200 -0.43456 -0.43169 -0.42828 Alpha occ. eigenvalues -- -0.42774 -0.42433 -0.42310 -0.42271 -0.42058 Alpha occ. eigenvalues -- -0.41416 -0.41165 -0.40138 -0.33912 -0.33816 Alpha virt. eigenvalues -- 0.00176 0.01110 0.04790 0.04943 0.05746 Alpha virt. eigenvalues -- 0.06936 0.07914 0.07991 0.08778 0.10171 Alpha virt. eigenvalues -- 0.10722 0.12094 0.12503 0.14115 0.14888 Alpha virt. eigenvalues -- 0.15330 0.15723 0.17055 0.17216 0.18111 Alpha virt. eigenvalues -- 0.18719 0.19050 0.19412 0.19941 0.20550 Alpha virt. eigenvalues -- 0.21476 0.21670 0.22381 0.22745 0.23587 Alpha virt. eigenvalues -- 0.24205 0.24964 0.25700 0.26081 0.26880 Alpha virt. eigenvalues -- 0.27957 0.28354 0.28697 0.28815 0.29506 Alpha virt. eigenvalues -- 0.29515 0.30096 0.30436 0.30886 0.31009 Alpha virt. eigenvalues -- 0.31457 0.31793 0.32657 0.33205 0.33621 Alpha virt. eigenvalues -- 0.34299 0.34648 0.35010 0.36237 0.37887 Alpha virt. eigenvalues -- 0.38418 0.38931 0.39486 0.39746 0.40211 Alpha virt. eigenvalues -- 0.40627 0.40805 0.41496 0.41696 0.42059 Alpha virt. eigenvalues -- 0.42222 0.42564 0.43004 0.43349 0.44123 Alpha virt. eigenvalues -- 0.44976 0.45794 0.46202 0.46655 0.47269 Alpha virt. eigenvalues -- 0.48284 0.48333 0.48794 0.49219 0.49373 Alpha virt. eigenvalues -- 0.49894 0.50441 0.50973 0.51201 0.51355 Alpha virt. eigenvalues -- 0.51974 0.52232 0.52663 0.52742 0.53462 Alpha virt. eigenvalues -- 0.53822 0.54308 0.54791 0.55286 0.56450 Alpha virt. eigenvalues -- 0.56685 0.57184 0.57495 0.57688 0.57830 Alpha virt. eigenvalues -- 0.58187 0.59179 0.59559 0.60413 0.60974 Alpha virt. eigenvalues -- 0.61223 0.62019 0.62250 0.62939 0.63411 Alpha virt. eigenvalues -- 0.64299 0.65147 0.65679 0.66151 0.66771 Alpha virt. eigenvalues -- 0.67586 0.67987 0.68572 0.69485 0.70351 Alpha virt. eigenvalues -- 0.71089 0.71583 0.72286 0.72696 0.73475 Alpha virt. eigenvalues -- 0.74255 0.74775 0.75547 0.76136 0.76250 Alpha virt. eigenvalues -- 0.76808 0.78270 0.78489 0.80121 0.81194 Alpha virt. eigenvalues -- 0.81665 0.82085 0.82636 0.83109 0.83765 Alpha virt. eigenvalues -- 0.84174 0.84945 0.85676 0.85841 0.86915 Alpha virt. eigenvalues -- 0.87657 0.88210 0.88913 0.89190 0.90224 Alpha virt. eigenvalues -- 0.90502 0.91494 0.93013 0.93413 0.94453 Alpha virt. eigenvalues -- 0.96020 0.97030 0.97921 0.98075 1.00763 Alpha virt. eigenvalues -- 1.02634 1.03352 1.03951 1.04533 1.05172 Alpha virt. eigenvalues -- 1.05886 1.06629 1.08373 1.08717 1.09257 Alpha virt. eigenvalues -- 1.09876 1.10974 1.12001 1.12278 1.12856 Alpha virt. eigenvalues -- 1.13311 1.14159 1.15522 1.16293 1.16890 Alpha virt. eigenvalues -- 1.17187 1.18009 1.18201 1.18513 1.18838 Alpha virt. eigenvalues -- 1.18993 1.19306 1.19565 1.20339 1.21334 Alpha virt. eigenvalues -- 1.22412 1.23271 1.25421 1.25850 1.27123 Alpha virt. eigenvalues -- 1.27580 1.28086 1.28703 1.29729 1.30817 Alpha virt. eigenvalues -- 1.32055 1.32849 1.34430 1.35096 1.35436 Alpha virt. eigenvalues -- 1.37978 1.38499 1.39733 1.41709 1.43394 Alpha virt. eigenvalues -- 1.43875 1.45026 1.46547 1.48555 1.49098 Alpha virt. eigenvalues -- 1.51709 1.55296 1.55693 1.58153 1.59564 Alpha virt. eigenvalues -- 1.61883 1.63959 1.65901 1.66476 1.66918 Alpha virt. eigenvalues -- 1.68633 1.69438 1.69918 1.70996 1.72240 Alpha virt. eigenvalues -- 1.76206 1.78276 1.80239 1.81435 1.81832 Alpha virt. eigenvalues -- 1.82641 1.83105 1.83486 1.83999 1.84447 Alpha virt. eigenvalues -- 1.84725 1.85483 1.86161 1.86673 1.87318 Alpha virt. eigenvalues -- 1.87501 1.87882 1.88066 1.88573 1.89449 Alpha virt. eigenvalues -- 1.90104 1.90223 1.90989 1.91287 1.92197 Alpha virt. eigenvalues -- 1.92372 1.93504 1.94653 1.94954 1.95444 Alpha virt. eigenvalues -- 1.96149 1.96650 1.96828 1.98052 1.98242 Alpha virt. eigenvalues -- 1.98873 1.99442 2.00110 2.00869 2.02032 Alpha virt. eigenvalues -- 2.02595 2.02849 2.03788 2.04176 2.05167 Alpha virt. eigenvalues -- 2.05478 2.06626 2.07371 2.08227 2.08842 Alpha virt. eigenvalues -- 2.09192 2.10038 2.10354 2.11908 2.12012 Alpha virt. eigenvalues -- 2.12636 2.13059 2.13615 2.13881 2.14153 Alpha virt. eigenvalues -- 2.14521 2.14704 2.15236 2.15447 2.15630 Alpha virt. eigenvalues -- 2.16749 2.16929 2.17018 2.17149 2.17501 Alpha virt. eigenvalues -- 2.17796 2.18118 2.18587 2.18673 2.19231 Alpha virt. eigenvalues -- 2.19700 2.20311 2.20636 2.21673 2.24878 Alpha virt. eigenvalues -- 2.25829 2.27202 2.28853 2.29397 2.30472 Alpha virt. eigenvalues -- 2.31024 2.31572 2.32158 2.33020 2.33048 Alpha virt. eigenvalues -- 2.33353 2.34104 2.34650 2.35639 2.36171 Alpha virt. eigenvalues -- 2.36253 2.36823 2.37332 2.37672 2.38125 Alpha virt. eigenvalues -- 2.38548 2.39042 2.39513 2.40431 2.40708 Alpha virt. eigenvalues -- 2.41618 2.42455 2.43481 2.44189 2.44863 Alpha virt. eigenvalues -- 2.45818 2.46351 2.46471 2.47491 2.48127 Alpha virt. eigenvalues -- 2.48553 2.49477 2.50565 2.51234 2.52010 Alpha virt. eigenvalues -- 2.52455 2.53655 2.56881 2.58708 2.59546 Alpha virt. eigenvalues -- 2.59695 2.61163 2.61886 2.63110 2.67179 Alpha virt. eigenvalues -- 2.67535 2.69468 2.70372 2.71259 2.71304 Alpha virt. eigenvalues -- 2.73671 2.74148 2.78037 2.78554 2.79235 Alpha virt. eigenvalues -- 2.83564 2.83863 2.84218 2.84933 2.85410 Alpha virt. eigenvalues -- 2.86343 2.88473 2.90222 2.90715 2.91370 Alpha virt. eigenvalues -- 2.91688 2.92046 2.94745 2.95971 2.98142 Alpha virt. eigenvalues -- 2.98526 3.00493 3.00893 3.01708 3.05936 Alpha virt. eigenvalues -- 3.06474 3.06804 3.07574 3.09641 3.10869 Alpha virt. eigenvalues -- 3.13697 3.13746 3.14605 3.14757 3.15030 Alpha virt. eigenvalues -- 3.15430 3.15563 3.16765 3.21288 3.21551 Alpha virt. eigenvalues -- 3.22965 3.24119 3.24817 3.27072 3.28002 Alpha virt. eigenvalues -- 3.30091 3.30546 3.31555 3.32175 3.35698 Alpha virt. eigenvalues -- 3.35788 3.37998 3.38491 3.39751 3.39933 Alpha virt. eigenvalues -- 3.40173 3.40248 3.41363 3.42268 3.44465 Alpha virt. eigenvalues -- 3.49467 3.49708 3.49968 3.50699 3.53912 Alpha virt. eigenvalues -- 3.59546 3.59869 3.63594 3.64403 3.66085 Alpha virt. eigenvalues -- 3.68402 3.69841 3.71650 3.72078 3.76742 Alpha virt. eigenvalues -- 3.77152 3.81132 3.85034 3.85254 3.85675 Alpha virt. eigenvalues -- 3.86047 3.86483 3.86636 3.86839 3.89380 Alpha virt. eigenvalues -- 3.90328 3.91659 3.92381 3.93494 3.96276 Alpha virt. eigenvalues -- 3.96544 3.97138 3.98582 3.99650 4.00937 Alpha virt. eigenvalues -- 4.03512 4.03526 4.04020 4.07561 4.07690 Alpha virt. eigenvalues -- 4.15753 4.18949 4.19956 4.23973 4.24623 Alpha virt. eigenvalues -- 4.25448 4.30022 4.32382 4.32525 4.33491 Alpha virt. eigenvalues -- 4.36297 4.36482 4.40547 4.40761 4.41061 Alpha virt. eigenvalues -- 4.41490 4.41683 4.51800 4.55846 4.56102 Alpha virt. eigenvalues -- 4.57507 4.57921 4.64042 4.67912 4.68234 Alpha virt. eigenvalues -- 4.69105 4.74080 4.74917 4.75387 4.76782 Alpha virt. eigenvalues -- 4.81336 4.84879 4.85708 4.86045 4.86544 Alpha virt. eigenvalues -- 4.87253 4.91144 4.96672 5.07930 5.08624 Alpha virt. eigenvalues -- 5.11610 5.12414 5.15025 5.22491 5.23300 Alpha virt. eigenvalues -- 5.30567 5.31349 5.32196 5.44777 5.45698 Alpha virt. eigenvalues -- 5.52882 5.53858 5.55685 5.63863 5.64488 Alpha virt. eigenvalues -- 5.66274 5.67651 5.68272 5.87618 5.87721 Alpha virt. eigenvalues -- 5.92150 5.96394 6.26849 6.26919 6.32256 Alpha virt. eigenvalues -- 6.89929 7.89049 7.96737 8.08925 8.11694 Alpha virt. eigenvalues -- 8.12061 8.12686 8.14096 8.14363 8.14751 Alpha virt. eigenvalues -- 8.15942 8.16304 8.16640 8.17796 8.18246 Alpha virt. eigenvalues -- 8.19104 8.19682 8.20518 8.21381 8.22312 Alpha virt. eigenvalues -- 8.23285 8.23662 8.24456 8.25004 8.25826 Alpha virt. eigenvalues -- 8.27220 8.27857 8.29108 8.29499 8.30000 Alpha virt. eigenvalues -- 8.30774 8.32017 8.33308 8.33870 8.35654 Alpha virt. eigenvalues -- 8.37103 8.42457 8.47245 9.25188 9.47501 Alpha virt. eigenvalues -- 9.50176 9.52755 9.54342 9.56400 10.80737 Alpha virt. eigenvalues -- 10.82478 10.83100 10.85367 10.86427 10.87705 Alpha virt. eigenvalues -- 10.88325 10.88665 10.88892 10.90160 10.91929 Alpha virt. eigenvalues -- 10.93531 10.96264 11.00259 11.12861 11.16670 Alpha virt. eigenvalues -- 11.22709 11.25415 11.26665 11.26752 11.45287 Alpha virt. eigenvalues -- 22.54207 22.69937 23.28340 23.29767 23.39563 Alpha virt. eigenvalues -- 23.40497 24.26312 24.97086 25.01224 25.01912 Alpha virt. eigenvalues -- 25.07989 25.26186 25.47733 26.67290 32.25434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971579 -0.000594 0.365064 0.018516 -0.000528 -0.000268 2 Cl -0.000594 16.831460 -0.014865 0.000000 -0.000000 -0.000000 3 Cl 0.365064 -0.014865 16.608582 -0.000050 0.000019 -0.000000 4 Cl 0.018516 0.000000 -0.000050 16.531862 0.392548 -0.051365 5 C -0.000528 -0.000000 0.000019 0.392548 4.783769 0.859129 6 N -0.000268 -0.000000 -0.000000 -0.051365 0.859129 6.266844 7 C 0.000045 0.000090 -0.000043 0.001576 -0.001978 -0.000410 8 C -0.000642 -0.000005 0.000031 -0.003674 0.003296 -0.001698 9 C 0.000038 0.000006 -0.000276 0.000900 0.001477 -0.001270 10 C 0.005401 -0.000259 -0.000440 -0.002687 -0.001626 -0.000223 11 C 0.001266 -0.008030 -0.002111 0.001224 -0.000104 0.000053 12 C -0.000318 0.000999 0.000400 -0.004458 0.000123 0.000044 13 H 0.000005 -0.000000 -0.000000 0.000075 -0.000039 -0.000008 14 H -0.000003 -0.000000 0.000000 -0.000211 0.000517 0.000923 15 H 0.000124 0.000000 0.000011 -0.000203 0.000550 0.000638 16 H -0.000283 0.000000 -0.000650 -0.000043 -0.000089 -0.000010 17 H -0.000505 0.008768 -0.001392 -0.000025 -0.000006 0.000000 18 H -0.000005 0.000504 0.000018 -0.000226 0.000004 0.000001 19 Al 0.008099 0.466570 0.184658 -0.000463 0.000025 0.000001 20 Cl 0.020942 -0.015352 -0.017791 -0.000850 0.000183 -0.000002 21 Cl 0.001731 -0.015446 -0.014448 0.000001 0.000000 -0.000000 22 Cl 0.499987 -0.000001 -0.012339 -0.003307 0.002226 -0.000541 23 Cl 0.503575 -0.000008 -0.012634 -0.001272 0.000175 0.000009 7 8 9 10 11 12 1 Al 0.000045 -0.000642 0.000038 0.005401 0.001266 -0.000318 2 Cl 0.000090 -0.000005 0.000006 -0.000259 -0.008030 0.000999 3 Cl -0.000043 0.000031 -0.000276 -0.000440 -0.002111 0.000400 4 Cl 0.001576 -0.003674 0.000900 -0.002687 0.001224 -0.004458 5 C -0.001978 0.003296 0.001477 -0.001626 -0.000104 0.000123 6 N -0.000410 -0.001698 -0.001270 -0.000223 0.000053 0.000044 7 C 4.952640 0.429552 -0.042047 -0.042829 -0.034349 0.463181 8 C 0.429552 5.059135 0.410168 -0.013581 -0.055088 -0.027758 9 C -0.042047 0.410168 5.018278 0.403790 -0.025494 -0.030300 10 C -0.042829 -0.013581 0.403790 5.094297 0.401192 -0.022810 11 C -0.034349 -0.055088 -0.025494 0.401192 5.017291 0.452046 12 C 0.463181 -0.027758 -0.030300 -0.022810 0.452046 4.945028 13 H 0.447833 -0.041562 0.008275 -0.003282 0.009331 -0.041281 14 H -0.040561 0.455005 -0.047361 0.009738 -0.003599 0.008733 15 H 0.008251 -0.041075 0.452270 -0.044445 0.009173 -0.003089 16 H -0.001019 0.004481 -0.023889 0.427657 -0.031894 0.003485 17 H 0.003657 -0.001261 0.004360 -0.036767 0.422749 -0.025787 18 H -0.036510 0.008084 -0.003031 0.009298 -0.043364 0.445271 19 Al -0.000027 -0.000007 -0.000034 -0.000252 0.002251 0.000586 20 Cl -0.000466 0.000072 -0.000102 -0.000725 -0.000193 0.000870 21 Cl -0.000000 0.000000 -0.000000 0.000006 -0.000038 0.000001 22 Cl 0.000256 -0.001453 -0.002038 -0.002957 0.000671 -0.000194 23 Cl 0.000002 0.000000 0.000014 -0.000071 0.000000 0.000002 13 14 15 16 17 18 1 Al 0.000005 -0.000003 0.000124 -0.000283 -0.000505 -0.000005 2 Cl -0.000000 -0.000000 0.000000 0.000000 0.008768 0.000504 3 Cl -0.000000 0.000000 0.000011 -0.000650 -0.001392 0.000018 4 Cl 0.000075 -0.000211 -0.000203 -0.000043 -0.000025 -0.000226 5 C -0.000039 0.000517 0.000550 -0.000089 -0.000006 0.000004 6 N -0.000008 0.000923 0.000638 -0.000010 0.000000 0.000001 7 C 0.447833 -0.040561 0.008251 -0.001019 0.003657 -0.036510 8 C -0.041562 0.455005 -0.041075 0.004481 -0.001261 0.008084 9 C 0.008275 -0.047361 0.452270 -0.023889 0.004360 -0.003031 10 C -0.003282 0.009738 -0.044445 0.427657 -0.036767 0.009298 11 C 0.009331 -0.003599 0.009173 -0.031894 0.422749 -0.043364 12 C -0.041281 0.008733 -0.003089 0.003485 -0.025787 0.445271 13 H 0.488395 -0.004491 -0.000100 0.000035 -0.000135 -0.004497 14 H -0.004491 0.482842 -0.004434 -0.000115 0.000037 -0.000112 15 H -0.000100 -0.004434 0.483947 -0.003305 -0.000136 0.000025 16 H 0.000035 -0.000115 -0.003305 0.470722 -0.002304 -0.000097 17 H -0.000135 0.000037 -0.000136 -0.002304 0.486852 -0.004675 18 H -0.004497 -0.000112 0.000025 -0.000097 -0.004675 0.490501 19 Al -0.000005 0.000000 -0.000003 -0.000032 0.001682 0.000232 20 Cl -0.000010 0.000000 -0.000000 0.000006 -0.002478 0.000779 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000008 -0.000000 22 Cl 0.000001 -0.000017 0.001965 0.000083 -0.000033 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000011 0.000003 0.000000 19 20 21 22 23 1 Al 0.008099 0.020942 0.001731 0.499987 0.503575 2 Cl 0.466570 -0.015352 -0.015446 -0.000001 -0.000008 3 Cl 0.184658 -0.017791 -0.014448 -0.012339 -0.012634 4 Cl -0.000463 -0.000850 0.000001 -0.003307 -0.001272 5 C 0.000025 0.000183 0.000000 0.002226 0.000175 6 N 0.000001 -0.000002 -0.000000 -0.000541 0.000009 7 C -0.000027 -0.000466 -0.000000 0.000256 0.000002 8 C -0.000007 0.000072 0.000000 -0.001453 0.000000 9 C -0.000034 -0.000102 -0.000000 -0.002038 0.000014 10 C -0.000252 -0.000725 0.000006 -0.002957 -0.000071 11 C 0.002251 -0.000193 -0.000038 0.000671 0.000000 12 C 0.000586 0.000870 0.000001 -0.000194 0.000002 13 H -0.000005 -0.000010 -0.000000 0.000001 0.000000 14 H 0.000000 0.000000 0.000000 -0.000017 -0.000000 15 H -0.000003 -0.000000 -0.000000 0.001965 0.000001 16 H -0.000032 0.000006 0.000001 0.000083 -0.000011 17 H 0.001682 -0.002478 0.000008 -0.000033 0.000003 18 H 0.000232 0.000779 -0.000000 -0.000000 0.000000 19 Al 10.898059 0.438157 0.470358 -0.000058 0.003567 20 Cl 0.438157 16.867121 -0.015646 -0.000073 -0.007114 21 Cl 0.470358 -0.015646 16.831993 -0.000003 -0.001050 22 Cl -0.000058 -0.000073 -0.000003 16.672108 -0.011829 23 Cl 0.003567 -0.007114 -0.001050 -0.011829 16.665926 Mulliken charges: 1 1 Al 0.606774 2 Cl -0.253836 3 Cl -0.081745 4 Cl 0.122135 5 C -0.039670 6 N -0.071847 7 C -0.106844 8 C -0.182020 9 C -0.123736 10 C -0.178423 11 C -0.112982 12 C -0.164774 13 H 0.141461 14 H 0.143111 15 H 0.139837 16 H 0.157268 17 H 0.147390 18 H 0.137800 19 Al 0.526636 20 Cl -0.267327 21 Cl -0.257467 22 Cl -0.142454 23 Cl -0.139286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.606774 2 Cl -0.253836 3 Cl -0.081745 4 Cl 0.122135 5 C -0.039670 6 N -0.071847 7 C 0.034617 8 C -0.038909 9 C 0.016100 10 C -0.021155 11 C 0.034408 12 C -0.026973 19 Al 0.526636 20 Cl -0.267327 21 Cl -0.257467 22 Cl -0.142454 23 Cl -0.139286 Electronic spatial extent (au): = 8495.7731 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2350 Y= -1.9169 Z= -2.2318 Tot= 2.9514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.6978 YY= -163.4637 ZZ= -152.0162 XY= -12.9923 XZ= -6.1481 YZ= 9.9898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3052 YY= 5.9289 ZZ= 17.3764 XY= -12.9923 XZ= -6.1481 YZ= 9.9898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.6881 YYY= -42.1311 ZZZ= -2.0144 XYY= 23.3657 XXY= 39.1803 XXZ= -9.8953 XZZ= 2.8114 YZZ= -16.1932 YYZ= 9.1059 XYZ= -7.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7273.9006 YYYY= -3442.5635 ZZZZ= -1461.8717 XXXY= -282.5224 XXXZ= 48.4487 YYYX= -25.2264 YYYZ= 104.9248 ZZZX= -39.0539 ZZZY= 23.8529 XXYY= -1790.8950 XXZZ= -1298.0554 YYZZ= -793.6139 XXYZ= 102.8183 YYXZ= -47.5588 ZZXY= 3.8220 N-N= 2.467602960121D+03 E-N=-1.450813735897D+04 KE= 4.024844392153D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26152 LenP2D= 57616. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000971030 0.000680348 0.000876999 2 17 0.000102290 -0.000025961 0.000032802 3 17 -0.000261585 -0.000093303 0.000064793 4 17 -0.001075422 -0.000263932 0.000650601 5 6 -0.005868730 -0.002743329 0.002110177 6 7 0.007073588 0.002925184 -0.002283627 7 6 0.001235833 0.000235059 0.000221619 8 6 -0.000405092 0.000107901 -0.000406909 9 6 0.001408966 -0.000208881 0.000800964 10 6 -0.001318950 -0.000205479 -0.000177876 11 6 0.000200019 -0.000475011 0.000298972 12 6 -0.001395819 0.000168713 -0.000729112 13 1 0.000033440 0.000331284 -0.000412724 14 1 0.001001835 0.000225095 0.000215111 15 1 0.000187494 -0.000105018 0.000206485 16 1 -0.000093970 -0.000199899 0.000217923 17 1 -0.000867217 -0.000105211 -0.000081954 18 1 -0.000168013 0.000097542 -0.000195733 19 13 -0.000018070 0.000514767 0.000374125 20 17 -0.000439067 -0.000143637 -0.000900116 21 17 0.000734009 -0.000428811 0.000024522 22 17 -0.001533157 0.000076443 0.000397499 23 17 0.000496588 -0.000363861 -0.001304541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007073588 RMS 0.001386406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 29 30 33 32 ITU= 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 ITU= 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00048 0.00012 0.00055 0.00073 0.00089 Eigenvalues --- 0.00155 0.00165 0.00225 0.00253 0.00281 Eigenvalues --- 0.00489 0.00718 0.00821 0.01580 0.01586 Eigenvalues --- 0.01684 0.02376 0.02767 0.03250 0.03389 Eigenvalues --- 0.04592 0.05346 0.06472 0.06782 0.06785 Eigenvalues --- 0.06890 0.07048 0.07083 0.07105 0.07617 Eigenvalues --- 0.09522 0.09533 0.09546 0.10481 0.12685 Eigenvalues --- 0.12753 0.16312 0.18242 0.20373 0.23058 Eigenvalues --- 0.26800 0.29747 0.29762 0.30996 0.33724 Eigenvalues --- 0.42453 0.43338 0.43546 0.58725 0.58945 Eigenvalues --- 0.64408 0.66096 0.67265 0.67318 0.76284 Eigenvalues --- 0.99247 1.07742 1.21600 1.21686 1.46730 Eigenvalues --- 1.57564 1.57614 2.90235 RFO step: Lambda=-6.75573940D-04 EMin=-4.79301805D-04 Quartic linear search produced a step of -0.46120. Maximum step size ( 0.406) exceeded in Quadratic search. -- Step size scaled by 0.403 B after Tr= 0.000365 -0.003511 -0.004308 Rot= 0.999999 -0.000166 0.001408 -0.000133 Ang= -0.16 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.51326 0.00097 0.02819 -0.04322 -0.01138 -2.52465 Y1 5.22026 0.00068 0.01161 -0.01001 -0.00204 5.21822 Z1 -1.66543 0.00088 0.03535 -0.02405 0.00161 -1.66382 X2 -7.89013 0.00010 0.03732 -0.00684 0.03565 -7.85447 Y2 -3.21841 -0.00003 -0.01115 -0.00696 -0.02324 -3.24165 Z2 -1.36681 0.00003 0.01749 -0.03885 -0.04887 -1.41568 X3 -4.74143 -0.00026 0.04577 -0.06628 -0.01156 -4.75299 Y3 2.20718 -0.00009 -0.00955 0.02806 0.01481 2.22199 Z3 -3.23725 0.00006 0.04789 -0.06455 -0.03363 -3.27088 X4 1.50909 -0.00108 -0.05830 0.11702 0.04790 1.55699 Y4 2.63067 -0.00026 0.00412 0.01773 0.01752 2.64819 Z4 3.62144 0.00065 -0.04906 0.14613 0.09804 3.71948 X5 4.31370 -0.00587 -0.05222 0.11771 0.05643 4.37012 Y5 3.67116 -0.00274 0.00107 -0.02225 -0.02452 3.64664 Z5 2.96713 0.00211 -0.04201 0.07059 0.03781 3.00494 X6 6.30928 0.00707 -0.04985 0.11848 0.06074 6.37002 Y6 4.39832 0.00293 0.00324 -0.04077 -0.04018 4.35814 Z6 2.54198 -0.00228 -0.04184 0.00663 -0.02012 2.52186 X7 3.30965 0.00124 -0.01883 0.02967 0.00721 3.31686 Y7 -3.88555 0.00024 0.00612 0.00239 0.00529 -3.88026 Z7 1.79036 0.00022 0.00559 -0.01435 -0.00500 1.78536 X8 4.91445 -0.00041 -0.00341 0.00554 0.00219 4.91664 Y8 -2.38015 0.00011 -0.00787 0.00472 -0.00546 -2.38561 Z8 0.35946 -0.00041 0.00901 -0.03939 -0.02163 0.33783 X9 4.01329 0.00141 0.01444 -0.03725 -0.01709 3.99620 Y9 -1.15765 -0.00021 -0.01497 0.01758 0.00076 -1.15689 Z9 -1.78110 0.00080 -0.00184 -0.01417 -0.00945 -1.79055 X10 1.51012 -0.00132 0.01664 -0.05562 -0.03125 1.47887 Y10 -1.45232 -0.00021 -0.00790 0.02754 0.01734 -1.43498 Z10 -2.49874 -0.00018 -0.01581 0.03592 0.01948 -2.47926 X11 -0.09330 0.00020 0.00157 -0.03113 -0.02552 -0.11882 Y11 -2.95697 -0.00048 0.00473 0.02525 0.02678 -2.93019 Z11 -1.06889 0.00030 -0.01952 0.06058 0.03544 -1.03345 X12 0.80469 -0.00140 -0.01646 0.01147 -0.00664 0.79806 Y12 -4.17038 0.00017 0.01216 0.01346 0.02195 -4.14843 Z12 1.07863 -0.00073 -0.00886 0.03661 0.02431 1.10294 X13 4.01187 0.00003 -0.03291 0.06293 0.02196 4.03384 Y13 -4.83288 0.00033 0.01224 -0.00709 0.00156 -4.83132 Z13 3.46249 -0.00041 0.01419 -0.03344 -0.01379 3.44870 X14 6.86556 0.00100 -0.00524 0.01995 0.01321 6.87877 Y14 -2.15353 0.00023 -0.01246 -0.00384 -0.01827 -2.17181 Z14 0.91783 0.00022 0.02017 -0.07871 -0.04419 0.87364 X15 5.26035 0.00019 0.02665 -0.05653 -0.02131 5.23904 Y15 0.02408 -0.00011 -0.02581 0.02018 -0.00678 0.01730 Z15 -2.89025 0.00021 0.00088 -0.03325 -0.02193 -2.91219 X16 0.81380 -0.00009 0.03049 -0.08914 -0.04647 0.76733 Y16 -0.51715 -0.00020 -0.01207 0.03655 0.02255 -0.49460 Z16 -4.17979 0.00022 -0.02345 0.05423 0.02845 -4.15134 X17 -2.04144 -0.00087 0.00330 -0.04549 -0.03657 -2.07801 Y17 -3.20165 -0.00011 0.01004 0.03365 0.04014 -3.16152 Z17 -1.63462 -0.00008 -0.02973 0.09963 0.05868 -1.57594 X18 -0.44974 -0.00017 -0.02855 0.03037 -0.00270 -0.45244 Y18 -5.33830 0.00010 0.02313 0.01246 0.03122 -5.30708 Z18 2.19416 -0.00020 -0.01148 0.05681 0.03799 2.23216 X19 -7.36445 -0.00002 0.02436 -0.01998 0.00439 -7.36005 Y19 0.42969 0.00051 -0.01196 -0.00681 -0.02427 0.40542 Z19 0.11206 0.00037 0.02472 -0.03849 -0.03867 0.07338 X20 -4.92326 -0.00044 -0.00387 0.01975 0.00696 -4.91630 Y20 0.73295 -0.00014 -0.01785 0.01190 -0.01185 0.72110 Z20 3.26207 -0.00090 0.04502 -0.07261 -0.04549 3.21658 X21 -10.52430 0.00073 0.02503 -0.03783 -0.01351 -10.53781 Y21 2.84154 -0.00043 -0.01221 -0.03271 -0.05127 2.79027 Z21 0.12880 0.00002 0.00411 -0.00160 -0.03055 0.09825 X22 1.06248 -0.00153 0.00290 -0.01461 -0.00407 1.05841 Y22 5.62280 0.00008 0.04632 -0.05246 -0.00834 5.61447 Z22 -3.14785 0.00040 -0.00526 0.03543 0.03070 -3.11715 X23 -4.15703 0.00050 0.01298 -0.03707 -0.02855 -4.18558 Y23 7.48630 -0.00036 0.00903 0.01221 0.01628 7.50259 Z23 1.03432 -0.00130 0.02444 -0.05000 -0.03916 0.99516 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.098041 0.001800 NO RMS Displacement 0.030338 0.001200 NO Predicted change in Energy=-2.277641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.335986 2.761363 -0.880457 2 17 0 -4.156408 -1.715409 -0.749146 3 17 0 -2.515175 1.175825 -1.730877 4 17 0 0.823923 1.401363 1.968266 5 6 0 2.312570 1.929720 1.590144 6 7 0 3.370867 2.306229 1.334509 7 6 0 1.755206 -2.053346 0.944772 8 6 0 2.601776 -1.262410 0.178771 9 6 0 2.114697 -0.612202 -0.947521 10 6 0 0.782584 -0.759357 -1.311970 11 6 0 -0.062877 -1.550588 -0.546880 12 6 0 0.422314 -2.195256 0.583649 13 1 0 2.134614 -2.556625 1.824973 14 1 0 3.640089 -1.149270 0.462308 15 1 0 2.772379 0.009155 -1.541063 16 1 0 0.406054 -0.261730 -2.196793 17 1 0 -1.099637 -1.673002 -0.833951 18 1 0 -0.239423 -2.808384 1.181207 19 13 0 -3.894773 0.214542 0.038833 20 17 0 -2.601594 0.381590 1.702139 21 17 0 -5.576369 1.476547 0.051993 22 17 0 0.560085 2.971048 -1.649527 23 17 0 -2.214916 3.970199 0.526618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.292778 0.000000 3 Cl 2.151193 3.466507 0.000000 4 Cl 3.824921 6.473197 4.988396 0.000000 5 C 4.484134 7.785045 5.908017 1.624257 0.000000 6 N 5.221847 8.784934 6.732005 2.776213 1.151999 7 C 6.005692 6.158793 5.985215 3.721537 4.073324 8 C 5.728758 6.836614 5.981215 3.668615 3.502186 9 C 4.826246 6.370492 5.024580 3.771254 3.597258 10 C 4.131586 5.062059 3.846508 3.928151 4.241965 11 C 4.508325 4.101837 3.853432 3.978239 4.724634 12 C 5.459239 4.792837 5.034884 3.874806 4.647745 13 H 6.902565 6.849138 6.942318 4.171823 4.496009 14 H 6.469728 7.910341 6.935662 4.087105 3.537584 15 H 4.988959 7.183964 5.418060 4.248543 3.701953 16 H 3.729146 5.002491 3.288954 4.504243 4.772646 17 H 4.440902 3.058241 3.305153 4.583036 5.522590 18 H 6.039452 4.501514 5.434446 4.412723 5.397177 19 Al 3.725424 2.100969 2.441153 5.234247 6.624162 20 Cl 3.732945 3.581012 3.524751 3.583981 5.153470 21 Cl 4.527810 3.584229 3.555273 6.681429 8.050257 22 Cl 2.056823 6.709610 3.561835 3.952461 3.827668 23 Cl 2.052721 6.141913 3.604853 4.232234 5.078659 6 7 8 9 10 6 N 0.000000 7 C 4.665635 0.000000 8 C 3.829153 1.388891 0.000000 9 C 3.911888 2.405598 1.388722 0.000000 10 C 4.806338 2.777281 2.405168 1.388886 0.000000 11 C 5.495932 2.404833 2.776688 2.404768 1.387881 12 C 5.433335 1.388218 2.405033 2.777535 2.405197 13 H 5.041451 1.082587 2.145510 3.386428 3.859867 14 H 3.574030 2.145439 1.082260 2.145432 3.386064 15 H 3.728760 3.386433 2.145650 1.082092 2.145316 16 H 5.277748 3.859991 3.386128 2.145454 1.082737 17 H 6.365682 3.385062 3.859359 3.386759 2.146160 18 H 6.262345 2.145816 3.386344 3.859608 3.385106 19 Al 7.670949 6.155185 6.663791 6.145741 4.964959 20 Cl 6.285672 5.048190 5.665548 5.500156 4.673250 21 Cl 9.076688 8.185914 8.625544 8.032086 6.877205 22 Cl 4.152945 5.779553 5.043148 3.968541 3.752249 23 Cl 5.884085 7.226328 7.120513 6.474337 5.893565 11 12 13 14 15 11 C 0.000000 12 C 1.388922 0.000000 13 H 3.386261 2.145564 0.000000 14 H 3.858948 3.385689 2.470619 0.000000 15 H 3.385244 3.859616 4.280207 2.471510 0.000000 16 H 2.145522 3.386687 4.942577 4.279898 2.470396 17 H 1.082712 2.144452 4.279141 4.941618 4.280440 18 H 2.144646 1.082080 2.472623 4.280197 4.941683 19 Al 4.259362 4.974052 6.871911 7.668993 6.854865 20 Cl 3.903394 4.127369 5.574931 6.545175 6.287818 21 Cl 6.318290 7.053297 8.880833 9.591995 8.625119 22 Cl 4.695647 5.629987 6.716134 5.560871 3.698489 23 Cl 6.021857 6.706048 7.950067 7.777801 6.696140 16 17 18 19 20 16 H 0.000000 17 H 2.473081 0.000000 18 H 4.279366 2.467777 0.000000 19 Al 4.870521 3.483871 4.879004 0.000000 20 Cl 4.966032 3.592906 4.003393 2.113481 0.000000 21 Cl 6.623295 5.544879 6.936768 2.102522 3.573682 22 Cl 3.282389 4.998704 6.484913 5.504057 5.285373 23 Cl 5.674123 5.911067 7.090856 4.143044 3.795982 21 22 23 21 Cl 0.000000 22 Cl 6.541007 0.000000 23 Cl 4.212236 3.665316 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.274246 -1.906793 -0.848866 2 17 0 2.911620 2.667655 -0.485301 3 17 0 1.481298 -0.289237 -1.593290 4 17 0 -2.216683 -0.595450 1.740666 5 6 0 -3.638802 -1.179666 1.216759 6 7 0 -4.651150 -1.595755 0.857422 7 6 0 -3.152763 2.813943 0.578930 8 6 0 -3.887211 1.986085 -0.260270 9 6 0 -3.263208 1.342265 -1.320771 10 6 0 -1.906066 1.532627 -1.546456 11 6 0 -1.172636 2.360731 -0.708281 12 6 0 -1.795018 2.999126 0.356706 13 1 0 -3.639021 3.312278 1.407911 14 1 0 -4.945030 1.839261 -0.084912 15 1 0 -3.833712 0.692244 -1.971095 16 1 0 -1.422379 1.039793 -2.380410 17 1 0 -0.116307 2.516734 -0.887442 18 1 0 -1.220624 3.641104 1.011558 19 13 0 2.634798 0.737624 0.297272 20 17 0 1.181217 0.541681 1.818953 21 17 0 4.347732 -0.464157 0.502642 22 17 0 -1.522782 -2.190797 -1.808322 23 17 0 1.041819 -3.069846 0.658384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621825 0.1583991 0.1278312 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2465.2575766755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2465.2359718686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26146 LenP2D= 57608. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.32D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 -0.003045 0.008508 -0.000053 Ang= -1.04 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000163 0.002500 0.000637 Ang= -0.30 deg. 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. Inv3: Mode=1 IEnd= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2616 1381. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2622 910. Error on total polarization charges = 0.01932 SCF Done: E(RwB97XD) = -4031.88295985 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.78083-101.75247-101.71343-101.71325-101.69057 Alpha occ. eigenvalues -- -101.68617-101.68457 -56.28751 -56.25130 -14.46472 Alpha occ. eigenvalues -- -10.39314 -10.29238 -10.29192 -10.29183 -10.29144 Alpha occ. eigenvalues -- -10.29114 -10.29087 -9.66451 -9.64002 -9.60056 Alpha occ. eigenvalues -- -9.60045 -9.57804 -9.57368 -9.57205 -7.41215 Alpha occ. eigenvalues -- -7.40186 -7.40161 -7.38268 -7.38032 -7.37860 Alpha occ. eigenvalues -- -7.34377 -7.34366 -7.34003 -7.33986 -7.33948 Alpha occ. eigenvalues -- -7.33941 -7.32090 -7.31766 -7.31716 -7.31661 Alpha occ. eigenvalues -- -7.31500 -7.31311 -7.31291 -7.31147 -7.31128 Alpha occ. eigenvalues -- -4.35543 -4.31841 -2.89795 -2.89356 -2.89221 Alpha occ. eigenvalues -- -2.85992 -2.85670 -2.85651 -1.06883 -1.00903 Alpha occ. eigenvalues -- -0.98466 -0.96436 -0.94583 -0.93677 -0.92631 Alpha occ. eigenvalues -- -0.91203 -0.90889 -0.85179 -0.85141 -0.70166 Alpha occ. eigenvalues -- -0.70163 -0.66704 -0.62120 -0.58703 -0.55668 Alpha occ. eigenvalues -- -0.55149 -0.54014 -0.53530 -0.53410 -0.51576 Alpha occ. eigenvalues -- -0.51454 -0.51091 -0.50749 -0.49575 -0.49206 Alpha occ. eigenvalues -- -0.48272 -0.47265 -0.46825 -0.46538 -0.45216 Alpha occ. eigenvalues -- -0.45081 -0.44196 -0.43442 -0.43201 -0.42814 Alpha occ. eigenvalues -- -0.42772 -0.42443 -0.42295 -0.42205 -0.42001 Alpha occ. eigenvalues -- -0.41420 -0.41161 -0.40146 -0.33881 -0.33806 Alpha virt. eigenvalues -- 0.00197 0.01200 0.04769 0.04947 0.05764 Alpha virt. eigenvalues -- 0.06918 0.07756 0.07841 0.08683 0.10191 Alpha virt. eigenvalues -- 0.10768 0.12116 0.12516 0.14114 0.14908 Alpha virt. eigenvalues -- 0.15357 0.15712 0.17025 0.17221 0.18172 Alpha virt. eigenvalues -- 0.18678 0.19091 0.19434 0.19932 0.20600 Alpha virt. eigenvalues -- 0.21544 0.21652 0.22361 0.22785 0.23599 Alpha virt. eigenvalues -- 0.24203 0.25011 0.25642 0.26026 0.26868 Alpha virt. eigenvalues -- 0.27993 0.28420 0.28666 0.28837 0.29521 Alpha virt. eigenvalues -- 0.29544 0.30112 0.30462 0.30916 0.31051 Alpha virt. eigenvalues -- 0.31519 0.31819 0.32709 0.33185 0.33588 Alpha virt. eigenvalues -- 0.34340 0.34627 0.35081 0.36240 0.37846 Alpha virt. eigenvalues -- 0.38328 0.38915 0.39508 0.39770 0.40181 Alpha virt. eigenvalues -- 0.40651 0.40823 0.41518 0.41673 0.42024 Alpha virt. eigenvalues -- 0.42176 0.42595 0.42984 0.43293 0.44089 Alpha virt. eigenvalues -- 0.44976 0.45767 0.46176 0.46658 0.47306 Alpha virt. eigenvalues -- 0.48143 0.48378 0.48835 0.49182 0.49396 Alpha virt. eigenvalues -- 0.49856 0.50450 0.51010 0.51164 0.51288 Alpha virt. eigenvalues -- 0.51914 0.52157 0.52615 0.52769 0.53483 Alpha virt. eigenvalues -- 0.53794 0.54325 0.54808 0.55365 0.56501 Alpha virt. eigenvalues -- 0.56617 0.57156 0.57458 0.57810 0.57914 Alpha virt. eigenvalues -- 0.58229 0.59197 0.59507 0.60457 0.60967 Alpha virt. eigenvalues -- 0.61197 0.62099 0.62296 0.63065 0.63379 Alpha virt. eigenvalues -- 0.64283 0.65275 0.65527 0.66131 0.66716 Alpha virt. eigenvalues -- 0.67727 0.67885 0.68572 0.69429 0.70350 Alpha virt. eigenvalues -- 0.71125 0.71574 0.72334 0.72694 0.73429 Alpha virt. eigenvalues -- 0.74150 0.74785 0.75401 0.76091 0.76179 Alpha virt. eigenvalues -- 0.76863 0.78144 0.78519 0.80213 0.81170 Alpha virt. eigenvalues -- 0.81774 0.81967 0.82765 0.83127 0.83863 Alpha virt. eigenvalues -- 0.84175 0.84939 0.85583 0.85857 0.86910 Alpha virt. eigenvalues -- 0.87702 0.88302 0.88942 0.89182 0.90244 Alpha virt. eigenvalues -- 0.90499 0.91547 0.92963 0.93401 0.94517 Alpha virt. eigenvalues -- 0.96008 0.96745 0.97997 0.98085 1.00674 Alpha virt. eigenvalues -- 1.02735 1.03427 1.03815 1.04465 1.05262 Alpha virt. eigenvalues -- 1.05866 1.06660 1.08214 1.08684 1.09160 Alpha virt. eigenvalues -- 1.09924 1.11034 1.11954 1.12299 1.12895 Alpha virt. eigenvalues -- 1.13399 1.14148 1.15474 1.16282 1.16852 Alpha virt. eigenvalues -- 1.17231 1.18039 1.18108 1.18258 1.18757 Alpha virt. eigenvalues -- 1.19027 1.19191 1.19579 1.20452 1.21413 Alpha virt. eigenvalues -- 1.22578 1.23256 1.25349 1.25954 1.27132 Alpha virt. eigenvalues -- 1.27538 1.28086 1.28684 1.29795 1.30839 Alpha virt. eigenvalues -- 1.32184 1.32871 1.34481 1.35106 1.35458 Alpha virt. eigenvalues -- 1.37959 1.38424 1.39741 1.41674 1.43330 Alpha virt. eigenvalues -- 1.43818 1.45065 1.46629 1.48192 1.48947 Alpha virt. eigenvalues -- 1.51801 1.55326 1.55629 1.58124 1.59626 Alpha virt. eigenvalues -- 1.61959 1.63955 1.65959 1.66456 1.66929 Alpha virt. eigenvalues -- 1.68783 1.69325 1.69810 1.70866 1.72405 Alpha virt. eigenvalues -- 1.76218 1.78329 1.80388 1.81362 1.81690 Alpha virt. eigenvalues -- 1.82408 1.83089 1.83439 1.83981 1.84348 Alpha virt. eigenvalues -- 1.84628 1.85415 1.86035 1.86503 1.87310 Alpha virt. eigenvalues -- 1.87554 1.87743 1.88106 1.88478 1.89455 Alpha virt. eigenvalues -- 1.89964 1.90288 1.90750 1.91259 1.92243 Alpha virt. eigenvalues -- 1.92415 1.93591 1.94744 1.94932 1.95483 Alpha virt. eigenvalues -- 1.96290 1.96658 1.96850 1.97895 1.98394 Alpha virt. eigenvalues -- 1.98937 1.99455 1.99972 2.00868 2.01972 Alpha virt. eigenvalues -- 2.02698 2.02879 2.03866 2.04213 2.05165 Alpha virt. eigenvalues -- 2.05454 2.06779 2.07383 2.08348 2.08837 Alpha virt. eigenvalues -- 2.09301 2.09981 2.10270 2.11893 2.12014 Alpha virt. eigenvalues -- 2.12652 2.12987 2.13531 2.13826 2.14077 Alpha virt. eigenvalues -- 2.14525 2.14683 2.15280 2.15453 2.15582 Alpha virt. eigenvalues -- 2.16747 2.16898 2.17000 2.17119 2.17534 Alpha virt. eigenvalues -- 2.17771 2.18087 2.18628 2.18816 2.19357 Alpha virt. eigenvalues -- 2.19544 2.20316 2.20634 2.21845 2.24908 Alpha virt. eigenvalues -- 2.25884 2.27238 2.28890 2.29396 2.30610 Alpha virt. eigenvalues -- 2.30939 2.31537 2.32082 2.32928 2.33014 Alpha virt. eigenvalues -- 2.33358 2.33930 2.34594 2.35616 2.36088 Alpha virt. eigenvalues -- 2.36154 2.36772 2.37310 2.37569 2.38092 Alpha virt. eigenvalues -- 2.38607 2.38999 2.39576 2.40355 2.40733 Alpha virt. eigenvalues -- 2.41630 2.42486 2.43167 2.44301 2.44993 Alpha virt. eigenvalues -- 2.45703 2.46238 2.46556 2.47507 2.48112 Alpha virt. eigenvalues -- 2.48596 2.49481 2.50549 2.51138 2.52061 Alpha virt. eigenvalues -- 2.52596 2.53829 2.56862 2.58862 2.59646 Alpha virt. eigenvalues -- 2.59982 2.61122 2.61831 2.62354 2.67349 Alpha virt. eigenvalues -- 2.67849 2.69457 2.70458 2.71293 2.71358 Alpha virt. eigenvalues -- 2.73668 2.74197 2.78038 2.78527 2.79314 Alpha virt. eigenvalues -- 2.83439 2.83977 2.84033 2.85005 2.85475 Alpha virt. eigenvalues -- 2.86440 2.88802 2.90240 2.90752 2.91565 Alpha virt. eigenvalues -- 2.91796 2.92101 2.94900 2.96409 2.97821 Alpha virt. eigenvalues -- 2.98154 3.00432 3.00838 3.01539 3.05625 Alpha virt. eigenvalues -- 3.05840 3.06274 3.07921 3.09665 3.10873 Alpha virt. eigenvalues -- 3.13599 3.13751 3.14460 3.14759 3.14945 Alpha virt. eigenvalues -- 3.15367 3.15601 3.16779 3.21335 3.21594 Alpha virt. eigenvalues -- 3.22991 3.24045 3.24605 3.27031 3.27923 Alpha virt. eigenvalues -- 3.30130 3.30515 3.31631 3.32199 3.35762 Alpha virt. eigenvalues -- 3.35967 3.37967 3.38441 3.39742 3.39868 Alpha virt. eigenvalues -- 3.40112 3.40217 3.41327 3.42390 3.44397 Alpha virt. eigenvalues -- 3.49533 3.49623 3.50022 3.50702 3.53886 Alpha virt. eigenvalues -- 3.59610 3.59723 3.63467 3.64382 3.66055 Alpha virt. eigenvalues -- 3.68320 3.69801 3.71144 3.71515 3.76607 Alpha virt. eigenvalues -- 3.77088 3.81062 3.84925 3.85121 3.85608 Alpha virt. eigenvalues -- 3.85979 3.86444 3.86572 3.86700 3.89272 Alpha virt. eigenvalues -- 3.90113 3.91697 3.92362 3.93223 3.96294 Alpha virt. eigenvalues -- 3.96401 3.97086 3.98492 3.99621 4.00998 Alpha virt. eigenvalues -- 4.03357 4.03372 4.04123 4.07364 4.07656 Alpha virt. eigenvalues -- 4.15716 4.18825 4.20071 4.23862 4.24547 Alpha virt. eigenvalues -- 4.25428 4.29981 4.32282 4.32584 4.33364 Alpha virt. eigenvalues -- 4.36071 4.36447 4.40484 4.40718 4.40891 Alpha virt. eigenvalues -- 4.41382 4.41620 4.50132 4.55204 4.55462 Alpha virt. eigenvalues -- 4.57500 4.57627 4.63922 4.67436 4.67795 Alpha virt. eigenvalues -- 4.68957 4.74106 4.74749 4.75495 4.76516 Alpha virt. eigenvalues -- 4.81286 4.84944 4.85309 4.85896 4.86707 Alpha virt. eigenvalues -- 4.86872 4.90946 4.96460 5.07873 5.08319 Alpha virt. eigenvalues -- 5.11084 5.11923 5.14848 5.22284 5.23161 Alpha virt. eigenvalues -- 5.30438 5.31061 5.32449 5.44696 5.45325 Alpha virt. eigenvalues -- 5.51872 5.53590 5.55527 5.63552 5.64467 Alpha virt. eigenvalues -- 5.65213 5.66498 5.68236 5.87325 5.87466 Alpha virt. eigenvalues -- 5.91983 5.93901 6.26372 6.26736 6.32104 Alpha virt. eigenvalues -- 6.89669 7.89447 7.97353 8.08703 8.11372 Alpha virt. eigenvalues -- 8.12069 8.12663 8.14099 8.14350 8.14780 Alpha virt. eigenvalues -- 8.15989 8.16305 8.16743 8.18034 8.18325 Alpha virt. eigenvalues -- 8.19175 8.19788 8.20507 8.21251 8.22126 Alpha virt. eigenvalues -- 8.23294 8.23697 8.24512 8.25048 8.25835 Alpha virt. eigenvalues -- 8.27232 8.27924 8.29046 8.29529 8.30054 Alpha virt. eigenvalues -- 8.30833 8.32099 8.33331 8.34012 8.35770 Alpha virt. eigenvalues -- 8.37141 8.42417 8.46529 9.25351 9.47484 Alpha virt. eigenvalues -- 9.50310 9.52816 9.54514 9.56560 10.80751 Alpha virt. eigenvalues -- 10.82523 10.83102 10.85372 10.86411 10.87439 Alpha virt. eigenvalues -- 10.88116 10.88470 10.88912 10.90186 10.92002 Alpha virt. eigenvalues -- 10.93651 10.96425 11.00299 11.12892 11.16812 Alpha virt. eigenvalues -- 11.22912 11.25559 11.26818 11.27002 11.44967 Alpha virt. eigenvalues -- 22.52999 22.69639 23.28352 23.28997 23.39159 Alpha virt. eigenvalues -- 23.39989 24.25696 24.97126 25.01331 25.02023 Alpha virt. eigenvalues -- 25.08058 25.26633 25.48011 26.62747 32.24523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.971712 -0.000594 0.364527 0.016551 -0.000533 -0.000246 2 Cl -0.000594 16.831276 -0.014794 0.000000 -0.000000 -0.000000 3 Cl 0.364527 -0.014794 16.611517 -0.000041 0.000016 -0.000000 4 Cl 0.016551 0.000000 -0.000041 16.528885 0.393370 -0.050853 5 C -0.000533 -0.000000 0.000016 0.393370 4.779965 0.854312 6 N -0.000246 -0.000000 -0.000000 -0.050853 0.854312 6.282305 7 C 0.000037 0.000088 -0.000039 0.002229 -0.001947 -0.000426 8 C -0.000652 -0.000005 0.000024 -0.004031 0.003411 -0.001808 9 C 0.000117 0.000006 -0.000219 0.000994 0.001590 -0.001247 10 C 0.005545 -0.000261 -0.000415 -0.002423 -0.001701 -0.000266 11 C 0.001437 -0.008474 -0.002035 0.001365 -0.000090 0.000063 12 C -0.000346 0.001051 0.000375 -0.004617 0.000089 0.000042 13 H 0.000005 -0.000000 0.000000 0.000099 -0.000038 -0.000008 14 H -0.000004 -0.000000 0.000000 -0.000206 0.000502 0.000952 15 H 0.000131 0.000000 0.000012 -0.000184 0.000514 0.000662 16 H -0.000351 0.000006 -0.000704 -0.000034 -0.000088 -0.000011 17 H -0.000526 0.009014 -0.001517 -0.000019 -0.000005 0.000000 18 H -0.000005 0.000503 0.000018 -0.000229 0.000004 0.000001 19 Al 0.008260 0.466595 0.184320 -0.000443 0.000022 0.000001 20 Cl 0.021951 -0.015379 -0.017991 -0.000849 0.000167 -0.000001 21 Cl 0.001651 -0.015457 -0.014466 0.000001 0.000000 -0.000000 22 Cl 0.500948 -0.000001 -0.012411 -0.002959 0.002142 -0.000532 23 Cl 0.505592 -0.000008 -0.012637 -0.001018 0.000147 0.000008 7 8 9 10 11 12 1 Al 0.000037 -0.000652 0.000117 0.005545 0.001437 -0.000346 2 Cl 0.000088 -0.000005 0.000006 -0.000261 -0.008474 0.001051 3 Cl -0.000039 0.000024 -0.000219 -0.000415 -0.002035 0.000375 4 Cl 0.002229 -0.004031 0.000994 -0.002423 0.001365 -0.004617 5 C -0.001947 0.003411 0.001590 -0.001701 -0.000090 0.000089 6 N -0.000426 -0.001808 -0.001247 -0.000266 0.000063 0.000042 7 C 4.952356 0.429609 -0.042262 -0.044518 -0.034121 0.463280 8 C 0.429609 5.057945 0.411391 -0.011461 -0.055403 -0.026994 9 C -0.042262 0.411391 5.013609 0.404029 -0.025339 -0.030800 10 C -0.044518 -0.011461 0.404029 5.095847 0.400174 -0.020298 11 C -0.034121 -0.055403 -0.025339 0.400174 5.019490 0.450878 12 C 0.463280 -0.026994 -0.030800 -0.020298 0.450878 4.946135 13 H 0.447830 -0.041786 0.008357 -0.003311 0.009353 -0.041351 14 H -0.040647 0.454720 -0.047375 0.009808 -0.003603 0.008722 15 H 0.008277 -0.040992 0.451758 -0.044364 0.009137 -0.003073 16 H -0.000894 0.004261 -0.022702 0.425980 -0.031513 0.003317 17 H 0.003602 -0.001284 0.004422 -0.037215 0.422603 -0.026427 18 H -0.036465 0.008090 -0.003048 0.009468 -0.043730 0.445454 19 Al -0.000031 -0.000009 -0.000023 -0.000284 0.002465 0.000549 20 Cl -0.000488 0.000079 -0.000119 -0.000671 -0.000296 0.000786 21 Cl -0.000000 0.000000 -0.000000 0.000007 -0.000039 0.000001 22 Cl 0.000260 -0.001491 -0.002028 -0.003147 0.000815 -0.000209 23 Cl 0.000002 -0.000000 0.000017 -0.000076 0.000001 0.000001 13 14 15 16 17 18 1 Al 0.000005 -0.000004 0.000131 -0.000351 -0.000526 -0.000005 2 Cl -0.000000 -0.000000 0.000000 0.000006 0.009014 0.000503 3 Cl 0.000000 0.000000 0.000012 -0.000704 -0.001517 0.000018 4 Cl 0.000099 -0.000206 -0.000184 -0.000034 -0.000019 -0.000229 5 C -0.000038 0.000502 0.000514 -0.000088 -0.000005 0.000004 6 N -0.000008 0.000952 0.000662 -0.000011 0.000000 0.000001 7 C 0.447830 -0.040647 0.008277 -0.000894 0.003602 -0.036465 8 C -0.041786 0.454720 -0.040992 0.004261 -0.001284 0.008090 9 C 0.008357 -0.047375 0.451758 -0.022702 0.004422 -0.003048 10 C -0.003311 0.009808 -0.044364 0.425980 -0.037215 0.009468 11 C 0.009353 -0.003603 0.009137 -0.031513 0.422603 -0.043730 12 C -0.041351 0.008722 -0.003073 0.003317 -0.026427 0.445454 13 H 0.488594 -0.004509 -0.000102 0.000035 -0.000136 -0.004461 14 H -0.004509 0.483464 -0.004457 -0.000116 0.000038 -0.000111 15 H -0.000102 -0.004457 0.484319 -0.003223 -0.000136 0.000025 16 H 0.000035 -0.000116 -0.003223 0.470693 -0.002230 -0.000100 17 H -0.000136 0.000038 -0.000136 -0.002230 0.486515 -0.004792 18 H -0.004461 -0.000111 0.000025 -0.000100 -0.004792 0.490809 19 Al -0.000005 0.000000 -0.000003 -0.000037 0.001798 0.000239 20 Cl -0.000009 0.000000 -0.000000 0.000008 -0.002927 0.000871 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000007 -0.000000 22 Cl 0.000001 -0.000018 0.002016 -0.000122 -0.000030 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000013 0.000003 0.000000 19 20 21 22 23 1 Al 0.008260 0.021951 0.001651 0.500948 0.505592 2 Cl 0.466595 -0.015379 -0.015457 -0.000001 -0.000008 3 Cl 0.184320 -0.017991 -0.014466 -0.012411 -0.012637 4 Cl -0.000443 -0.000849 0.000001 -0.002959 -0.001018 5 C 0.000022 0.000167 0.000000 0.002142 0.000147 6 N 0.000001 -0.000001 -0.000000 -0.000532 0.000008 7 C -0.000031 -0.000488 -0.000000 0.000260 0.000002 8 C -0.000009 0.000079 0.000000 -0.001491 -0.000000 9 C -0.000023 -0.000119 -0.000000 -0.002028 0.000017 10 C -0.000284 -0.000671 0.000007 -0.003147 -0.000076 11 C 0.002465 -0.000296 -0.000039 0.000815 0.000001 12 C 0.000549 0.000786 0.000001 -0.000209 0.000001 13 H -0.000005 -0.000009 -0.000000 0.000001 0.000000 14 H 0.000000 0.000000 0.000000 -0.000018 -0.000000 15 H -0.000003 -0.000000 -0.000000 0.002016 0.000001 16 H -0.000037 0.000008 0.000001 -0.000122 -0.000013 17 H 0.001798 -0.002927 0.000007 -0.000030 0.000003 18 H 0.000239 0.000871 -0.000000 -0.000000 0.000000 19 Al 10.897983 0.438764 0.470917 -0.000091 0.003468 20 Cl 0.438764 16.864389 -0.015660 -0.000082 -0.006932 21 Cl 0.470917 -0.015660 16.830793 -0.000003 -0.000978 22 Cl -0.000091 -0.000082 -0.000003 16.670553 -0.012029 23 Cl 0.003468 -0.006932 -0.000978 -0.012029 16.661205 Mulliken charges: 1 1 Al 0.604793 2 Cl -0.253565 3 Cl -0.083540 4 Cl 0.124413 5 C -0.031847 6 N -0.082949 7 C -0.105732 8 C -0.183616 9 C -0.121129 10 C -0.180446 11 C -0.113139 12 C -0.166565 13 H 0.141441 14 H 0.142840 15 H 0.139681 16 H 0.157836 17 H 0.149243 18 H 0.137460 19 Al 0.525545 20 Cl -0.265610 21 Cl -0.256774 22 Cl -0.141584 23 Cl -0.136755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.604793 2 Cl -0.253565 3 Cl -0.083540 4 Cl 0.124413 5 C -0.031847 6 N -0.082949 7 C 0.035709 8 C -0.040776 9 C 0.018552 10 C -0.022610 11 C 0.036104 12 C -0.029105 19 Al 0.525545 20 Cl -0.265610 21 Cl -0.256774 22 Cl -0.141584 23 Cl -0.136755 Electronic spatial extent (au): = 8516.0419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1959 Y= -1.9678 Z= -2.0615 Tot= 2.8566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.8158 YY= -163.4321 ZZ= -151.8621 XY= -12.9252 XZ= -6.5571 YZ= 9.7627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4458 YY= 5.9379 ZZ= 17.5079 XY= -12.9252 XZ= -6.5571 YZ= 9.7627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.9856 YYY= -43.1301 ZZZ= -1.0909 XYY= 22.5248 XXY= 39.3627 XXZ= -8.6406 XZZ= 2.1729 YZZ= -16.6012 YYZ= 9.9493 XYZ= -6.2105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7316.1612 YYYY= -3442.4568 ZZZZ= -1463.1562 XXXY= -287.3584 XXXZ= 39.3427 YYYX= -24.1958 YYYZ= 103.8435 ZZZX= -40.7213 ZZZY= 23.7707 XXYY= -1789.2574 XXZZ= -1299.1189 YYZZ= -793.9147 XXYZ= 97.1919 YYXZ= -49.0072 ZZXY= 5.6853 N-N= 2.465235971869D+03 E-N=-1.450339431452D+04 KE= 4.024807452916D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26146 LenP2D= 57608. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000854492 -0.000406767 -0.000216975 2 17 0.000003437 -0.000218279 -0.000049700 3 17 -0.000273982 -0.000143516 0.000200674 4 17 0.001849883 0.000570338 -0.000039058 5 6 0.003820826 0.001202500 -0.000534915 6 7 -0.005478104 -0.001872384 0.000884830 7 6 -0.000113649 0.000033825 0.000083921 8 6 -0.000154689 0.000154810 -0.000340373 9 6 -0.000001232 -0.000173850 0.000345131 10 6 0.000059391 -0.000024182 -0.000109591 11 6 0.000048277 -0.000344515 0.000272715 12 6 -0.000023867 0.000154357 -0.000303445 13 1 -0.000154253 0.000153397 -0.000274581 14 1 -0.000145124 0.000076977 -0.000076994 15 1 -0.000001893 -0.000028622 0.000006131 16 1 0.000170234 -0.000159928 0.000238531 17 1 0.000237418 -0.000082553 0.000104356 18 1 0.000004601 -0.000005241 0.000004395 19 13 -0.000017051 0.000555907 0.000030842 20 17 -0.000223160 0.000075038 -0.000528492 21 17 0.000484824 -0.000232191 0.000040399 22 17 -0.000571824 0.000093784 0.000071889 23 17 -0.000374557 0.000621095 0.000190307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478104 RMS 0.000919593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 DE= -1.43D-04 DEPred=-2.28D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 6.8353D-01 1.8355D+00 Trust test= 6.30D-01 RLast= 6.12D-01 DXMaxT set to 6.84D-01 ITU= 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 ITU= 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00005 0.00025 0.00060 0.00087 0.00099 Eigenvalues --- 0.00158 0.00188 0.00232 0.00252 0.00288 Eigenvalues --- 0.00495 0.00721 0.00827 0.01582 0.01586 Eigenvalues --- 0.01721 0.02376 0.02767 0.03250 0.03391 Eigenvalues --- 0.04593 0.05350 0.06472 0.06782 0.06787 Eigenvalues --- 0.06889 0.07048 0.07084 0.07105 0.07618 Eigenvalues --- 0.09522 0.09534 0.09551 0.10481 0.12686 Eigenvalues --- 0.12753 0.16315 0.18242 0.20375 0.23074 Eigenvalues --- 0.26799 0.29747 0.29762 0.30998 0.33726 Eigenvalues --- 0.42464 0.43351 0.43546 0.58706 0.58935 Eigenvalues --- 0.64409 0.66096 0.67265 0.67318 0.76282 Eigenvalues --- 0.99246 1.07742 1.21602 1.21687 1.46730 Eigenvalues --- 1.57564 1.57615 2.90291 RFO step: Lambda=-1.94664773D-04 EMin= 5.28668654D-05 Quartic linear search produced a step of 0.20967. B after Tr= 0.003047 -0.004207 -0.001898 Rot= 0.999999 0.000880 -0.000796 -0.000647 Ang= 0.15 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52465 0.00085 -0.01520 -0.09118 -0.11285 -2.63750 Y1 5.21822 -0.00041 -0.00570 -0.00719 -0.02358 5.19464 Z1 -1.66382 -0.00022 -0.01573 -0.06452 -0.08710 -1.75092 X2 -7.85447 0.00000 -0.00949 -0.01344 -0.01793 -7.87240 Y2 -3.24165 -0.00022 0.00020 -0.01831 -0.03502 -3.27667 Z2 -1.41568 -0.00005 -0.01820 -0.00244 -0.00425 -1.41993 X3 -4.75299 -0.00027 -0.02323 -0.10343 -0.13188 -4.88488 Y3 2.22199 -0.00014 0.00745 0.01565 0.00663 2.22862 Z3 -3.27088 0.00020 -0.02882 -0.07886 -0.10574 -3.37663 X4 1.55699 0.00185 0.03655 0.21247 0.25483 1.81182 Y4 2.64819 0.00057 0.00180 0.00949 0.01628 2.66447 Z4 3.71948 -0.00004 0.04286 0.14105 0.17445 3.89394 X5 4.37012 0.00382 0.03557 0.19685 0.23575 4.60588 Y5 3.64664 0.00120 -0.00563 0.00375 0.00541 3.65205 Z5 3.00494 -0.00053 0.02702 0.12158 0.13296 3.13790 X6 6.37002 -0.00548 0.03540 0.18642 0.22344 6.59346 Y6 4.35814 -0.00187 -0.00990 -0.00078 -0.00171 4.35644 Z6 2.52186 0.00088 0.01480 0.11670 0.11145 2.63331 X7 3.31686 -0.00011 0.01007 -0.05491 -0.03395 3.28290 Y7 -3.88026 0.00003 -0.00167 0.00951 0.01100 -3.86926 Z7 1.78536 0.00008 -0.00359 -0.00124 -0.00514 1.78022 X8 4.91664 -0.00015 0.00201 -0.04106 -0.03239 4.88425 Y8 -2.38561 0.00015 0.00243 0.01014 0.01528 -2.37033 Z8 0.33783 -0.00034 -0.00863 0.01733 0.00320 0.34103 X9 3.99620 -0.00000 -0.01015 -0.01580 -0.02427 3.97193 Y9 -1.15689 -0.00017 0.00696 0.01573 0.02049 -1.13640 Z9 -1.79055 0.00035 -0.00115 0.01475 0.00738 -1.78318 X10 1.47887 0.00006 -0.01412 -0.00358 -0.01677 1.46210 Y10 -1.43498 -0.00002 0.00723 0.01783 0.01838 -1.41660 Z10 -2.47926 -0.00011 0.01127 -0.00956 -0.00002 -2.47929 X11 -0.11882 0.00005 -0.00606 -0.01676 -0.01767 -0.13649 Y11 -2.93019 -0.00034 0.00346 0.01678 0.01402 -2.91617 Z11 -1.03345 0.00027 0.01630 -0.02867 -0.00892 -1.04237 X12 0.79806 -0.00002 0.00609 -0.04296 -0.02673 0.77133 Y12 -4.14843 0.00015 -0.00092 0.01350 0.01127 -4.13716 Z12 1.10294 -0.00030 0.00913 -0.02400 -0.01072 1.09221 X13 4.03384 -0.00015 0.01957 -0.07536 -0.04103 3.99281 Y13 -4.83132 0.00015 -0.00524 0.00545 0.00721 -4.82411 Z13 3.44870 -0.00027 -0.00934 0.00152 -0.00757 3.44113 X14 6.87877 -0.00015 0.00515 -0.04992 -0.03752 6.84126 Y14 -2.17181 0.00008 0.00184 0.00714 0.01517 -2.15663 Z14 0.87364 -0.00008 -0.01844 0.03480 0.00738 0.88102 X15 5.23904 -0.00000 -0.01658 -0.00530 -0.02350 5.21554 Y15 0.01730 -0.00003 0.01031 0.01696 0.02472 0.04202 Z15 -2.91219 0.00001 -0.00500 0.02952 0.01424 -2.89795 X16 0.76733 0.00017 -0.02361 0.01769 -0.00887 0.75846 Y16 -0.49460 -0.00016 0.01022 0.02132 0.02101 -0.47359 Z16 -4.15134 0.00024 0.01663 -0.01314 0.00120 -4.15014 X17 -2.07801 0.00024 -0.00917 -0.00736 -0.01195 -2.08996 Y17 -3.16152 -0.00008 0.00385 0.01928 0.01342 -3.14810 Z17 -1.57594 0.00010 0.02582 -0.04718 -0.01440 -1.59034 X18 -0.45244 0.00000 0.01241 -0.05430 -0.02846 -0.48091 Y18 -5.30708 -0.00001 -0.00397 0.01447 0.00955 -5.29753 Z18 2.23216 0.00000 0.01319 -0.03751 -0.01613 2.21602 X19 -7.36005 -0.00002 -0.01015 -0.01599 -0.02354 -7.38359 Y19 0.40542 0.00056 0.00035 -0.01228 -0.02562 0.37981 Z19 0.07338 0.00003 -0.01935 -0.01881 -0.02899 0.04440 X20 -4.91630 -0.00022 0.00322 0.07241 0.08262 -4.83368 Y20 0.72110 0.00008 0.00563 0.03355 0.03417 0.75527 Z20 3.21658 -0.00053 -0.03000 -0.09327 -0.11880 3.09777 X21 -10.53781 0.00048 -0.01421 -0.03358 -0.04806 -10.58587 Y21 2.79027 -0.00023 -0.00520 -0.03995 -0.06280 2.72747 Z21 0.09825 0.00004 -0.00828 0.04605 0.04791 0.14616 X22 1.05841 -0.00057 -0.00217 -0.05740 -0.06863 0.98977 Y22 5.61447 0.00009 -0.02281 -0.05764 -0.08884 5.52563 Z22 -3.11715 0.00007 0.00883 0.00143 -0.00295 -3.12010 X23 -4.18558 -0.00037 -0.01189 -0.07354 -0.09063 -4.27622 Y23 7.50259 0.00062 -0.00069 0.00239 -0.00644 7.49615 Z23 0.99516 0.00019 -0.01932 -0.06180 -0.08941 0.90575 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.254827 0.001800 NO RMS Displacement 0.071909 0.001200 NO Predicted change in Energy=-1.434994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.395703 2.748885 -0.926549 2 17 0 -4.165893 -1.733941 -0.751396 3 17 0 -2.584965 1.179334 -1.786834 4 17 0 0.958771 1.409977 2.060582 5 6 0 2.437324 1.932582 1.660503 6 7 0 3.489106 2.305327 1.393488 7 6 0 1.737238 -2.047522 0.942050 8 6 0 2.584636 -1.254323 0.180464 9 6 0 2.101855 -0.601358 -0.943616 10 6 0 0.773710 -0.749631 -1.311983 11 6 0 -0.072227 -1.543171 -0.551601 12 6 0 0.408169 -2.189291 0.577975 13 1 0 2.112903 -2.552808 1.820965 14 1 0 3.620237 -1.141242 0.466214 15 1 0 2.759943 0.022237 -1.533528 16 1 0 0.401359 -0.250612 -2.196157 17 1 0 -1.105962 -1.665902 -0.841573 18 1 0 -0.254485 -2.803331 1.172669 19 13 0 -3.907228 0.200984 0.023494 20 17 0 -2.557874 0.399670 1.639271 21 17 0 -5.601802 1.443314 0.077344 22 17 0 0.523765 2.924035 -1.651086 23 17 0 -2.262877 3.966791 0.479303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.272605 0.000000 3 Cl 2.148936 3.472555 0.000000 4 Cl 4.032267 6.637291 5.235826 0.000000 5 C 4.695880 7.928627 6.137989 1.618425 0.000000 6 N 5.425927 8.917131 6.948140 2.765730 1.147380 7 C 6.025986 6.149232 6.044903 3.716373 4.104574 8 C 5.752761 6.831402 6.042990 3.643731 3.516899 9 C 4.843277 6.372155 5.084109 3.791744 3.648949 10 C 4.134553 5.067820 3.902190 4.009034 4.335615 11 C 4.507096 4.102976 3.905341 4.075235 4.824117 12 C 5.468375 4.785041 5.089087 3.931414 4.720082 13 H 6.925829 6.834535 7.001076 4.134381 4.499969 14 H 6.498656 7.903018 6.997559 4.016731 3.503427 15 H 5.007238 7.187705 5.474586 4.252960 3.735684 16 H 3.719989 5.014718 3.336229 4.603053 4.877019 17 H 4.425100 3.062016 3.343103 4.706024 5.635987 18 H 6.044518 4.488289 5.481917 4.473516 5.469250 19 Al 3.701640 2.100309 2.445983 5.411963 6.777284 20 Cl 3.667817 3.585152 3.513802 3.683071 5.225158 21 Cl 4.517033 3.583796 3.556143 6.853865 8.208126 22 Cl 2.059124 6.670763 3.567438 4.032132 3.951115 23 Cl 2.052244 6.134691 3.606804 4.406445 5.255962 6 7 8 9 10 6 N 0.000000 7 C 4.713824 0.000000 8 C 3.867894 1.388258 0.000000 9 C 3.979364 2.404179 1.386722 0.000000 10 C 4.901604 2.773730 2.400327 1.386236 0.000000 11 C 5.592620 2.399902 2.770970 2.401525 1.386902 12 C 5.509885 1.385307 2.401914 2.775851 2.403785 13 H 5.067361 1.081170 2.144723 3.383961 3.854900 14 H 3.571536 2.143233 1.080235 2.141163 3.379062 15 H 3.783068 3.385013 2.144320 1.081641 2.142425 16 H 5.380758 3.855101 3.379714 2.140927 1.081401 17 H 6.471538 3.377978 3.851554 3.381384 2.143362 18 H 6.337320 2.142754 3.382973 3.857420 3.383543 19 Al 7.810948 6.144879 6.654838 6.139067 4.959673 20 Cl 6.344912 4.992279 5.595464 5.420926 4.596764 21 Cl 9.226046 8.172831 8.620073 8.035508 6.883778 22 Cl 4.294820 5.737008 5.006041 3.926739 3.697741 23 Cl 6.056526 7.237888 7.130759 6.476386 5.888481 11 12 13 14 15 11 C 0.000000 12 C 1.387153 0.000000 13 H 3.379827 2.140862 0.000000 14 H 3.851206 3.380574 2.469803 0.000000 15 H 3.381697 3.857479 4.278100 2.468350 0.000000 16 H 2.144658 3.384425 4.936270 4.271137 2.465044 17 H 1.080627 2.140478 4.270457 4.931787 4.274790 18 H 2.143439 1.081581 2.467302 4.274938 4.939040 19 Al 4.252064 4.964224 6.859757 7.659002 6.848901 20 Cl 3.840962 4.077557 5.528679 6.474529 6.203893 21 Cl 6.315921 7.040327 8.861483 9.585257 8.633259 22 Cl 4.638966 5.579264 6.676550 5.531507 3.665344 23 Cl 6.018421 6.711301 7.965719 7.791226 6.696247 16 17 18 19 20 16 H 0.000000 17 H 2.471833 0.000000 18 H 4.277324 2.464940 0.000000 19 Al 4.867722 3.475730 4.867140 0.000000 20 Cl 4.887784 3.539664 3.972723 2.114467 0.000000 21 Cl 6.638987 5.542943 6.915745 2.101871 3.576913 22 Cl 3.223425 4.937494 6.432884 5.463784 5.166756 23 Cl 5.660630 5.900034 7.095699 4.134362 3.762565 21 22 23 21 Cl 0.000000 22 Cl 6.534722 0.000000 23 Cl 4.204513 3.659409 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.343871 -1.896728 -0.885851 2 17 0 2.940627 2.668314 -0.419365 3 17 0 1.583240 -0.297725 -1.610475 4 17 0 -2.395690 -0.609973 1.778403 5 6 0 -3.798510 -1.179313 1.206346 6 7 0 -4.798537 -1.585189 0.816872 7 6 0 -3.131741 2.815324 0.538648 8 6 0 -3.856390 1.992152 -0.312548 9 6 0 -3.221179 1.346772 -1.362781 10 6 0 -1.862853 1.532500 -1.567975 11 6 0 -1.139517 2.355960 -0.718156 12 6 0 -1.772834 2.994606 0.337891 13 1 0 -3.626452 3.314737 1.360097 14 1 0 -4.915416 1.849855 -0.154044 15 1 0 -3.783908 0.699914 -2.022218 16 1 0 -1.370970 1.039218 -2.395110 17 1 0 -0.082106 2.507819 -0.881176 18 1 0 -1.205883 3.632082 1.002727 19 13 0 2.645529 0.731513 0.337613 20 17 0 1.115265 0.502776 1.778773 21 17 0 4.356179 -0.458986 0.610100 22 17 0 -1.466832 -2.134105 -1.837165 23 17 0 1.067825 -3.078977 0.627385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2621676 0.1548980 0.1261124 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2455.1166084236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2455.0953016167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26084 LenP2D= 57417. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.21D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999947 -0.003428 0.009614 0.001188 Ang= -1.18 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2640 1286. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2182 106. Error on total polarization charges = 0.01934 SCF Done: E(RwB97XD) = -4031.88293937 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77787-101.75203-101.71252-101.71242-101.69077 Alpha occ. eigenvalues -- -101.68638-101.68478 -56.28688 -56.25147 -14.46184 Alpha occ. eigenvalues -- -10.39032 -10.29133 -10.29090 -10.29080 -10.29039 Alpha occ. eigenvalues -- -10.29011 -10.28984 -9.66173 -9.63958 -9.59966 Alpha occ. eigenvalues -- -9.59963 -9.57821 -9.57390 -9.57226 -7.40934 Alpha occ. eigenvalues -- -7.39903 -7.39886 -7.38222 -7.37991 -7.37815 Alpha occ. eigenvalues -- -7.34286 -7.34284 -7.33910 -7.33907 -7.33862 Alpha occ. eigenvalues -- -7.33855 -7.32106 -7.31785 -7.31732 -7.31682 Alpha occ. eigenvalues -- -7.31520 -7.31333 -7.31313 -7.31168 -7.31148 Alpha occ. eigenvalues -- -4.35477 -4.31857 -2.89729 -2.89288 -2.89157 Alpha occ. eigenvalues -- -2.86011 -2.85686 -2.85667 -1.06882 -1.00857 Alpha occ. eigenvalues -- -0.98430 -0.96489 -0.94504 -0.93589 -0.92639 Alpha occ. eigenvalues -- -0.91220 -0.90910 -0.85196 -0.85155 -0.70197 Alpha occ. eigenvalues -- -0.70138 -0.66497 -0.62159 -0.58595 -0.55677 Alpha occ. eigenvalues -- -0.55123 -0.54028 -0.53393 -0.53326 -0.51548 Alpha occ. eigenvalues -- -0.51415 -0.51105 -0.50717 -0.49595 -0.49065 Alpha occ. eigenvalues -- -0.48209 -0.47294 -0.46832 -0.46580 -0.45186 Alpha occ. eigenvalues -- -0.45033 -0.44119 -0.43367 -0.43183 -0.42778 Alpha occ. eigenvalues -- -0.42738 -0.42406 -0.42288 -0.42069 -0.41884 Alpha occ. eigenvalues -- -0.41408 -0.41175 -0.40164 -0.33851 -0.33795 Alpha virt. eigenvalues -- 0.00407 0.01178 0.04916 0.05033 0.05855 Alpha virt. eigenvalues -- 0.07162 0.08025 0.08085 0.08690 0.10231 Alpha virt. eigenvalues -- 0.10895 0.12122 0.12514 0.14091 0.14893 Alpha virt. eigenvalues -- 0.15318 0.15710 0.16956 0.17224 0.18341 Alpha virt. eigenvalues -- 0.18668 0.19189 0.19382 0.19929 0.20691 Alpha virt. eigenvalues -- 0.21510 0.21733 0.22286 0.22822 0.23656 Alpha virt. eigenvalues -- 0.24232 0.25085 0.25517 0.25829 0.26810 Alpha virt. eigenvalues -- 0.28031 0.28515 0.28608 0.28909 0.29487 Alpha virt. eigenvalues -- 0.29604 0.30115 0.30493 0.30921 0.31145 Alpha virt. eigenvalues -- 0.31619 0.31931 0.32760 0.33075 0.33634 Alpha virt. eigenvalues -- 0.34383 0.34813 0.35276 0.36205 0.37748 Alpha virt. eigenvalues -- 0.38120 0.38940 0.39521 0.39773 0.40118 Alpha virt. eigenvalues -- 0.40652 0.40718 0.41422 0.41643 0.42037 Alpha virt. eigenvalues -- 0.42151 0.42615 0.43055 0.43221 0.44014 Alpha virt. eigenvalues -- 0.44994 0.45608 0.46209 0.46722 0.47471 Alpha virt. eigenvalues -- 0.47906 0.48406 0.49034 0.49146 0.49473 Alpha virt. eigenvalues -- 0.50094 0.50494 0.50937 0.51190 0.51366 Alpha virt. eigenvalues -- 0.51899 0.52135 0.52614 0.52901 0.53673 Alpha virt. eigenvalues -- 0.54077 0.54487 0.54886 0.55536 0.56230 Alpha virt. eigenvalues -- 0.56491 0.57084 0.57378 0.57816 0.58132 Alpha virt. eigenvalues -- 0.58330 0.59218 0.59584 0.60489 0.60845 Alpha virt. eigenvalues -- 0.61195 0.62074 0.62436 0.62877 0.63285 Alpha virt. eigenvalues -- 0.64259 0.65064 0.65505 0.66151 0.66492 Alpha virt. eigenvalues -- 0.67649 0.67839 0.68505 0.69220 0.70170 Alpha virt. eigenvalues -- 0.71201 0.71464 0.71953 0.72477 0.73302 Alpha virt. eigenvalues -- 0.74268 0.74515 0.74825 0.76146 0.76237 Alpha virt. eigenvalues -- 0.76695 0.78212 0.78514 0.80107 0.80941 Alpha virt. eigenvalues -- 0.81797 0.82095 0.82845 0.83104 0.83837 Alpha virt. eigenvalues -- 0.84217 0.84993 0.85595 0.85830 0.86778 Alpha virt. eigenvalues -- 0.87564 0.88030 0.88841 0.89281 0.90229 Alpha virt. eigenvalues -- 0.90372 0.91563 0.92547 0.93457 0.94775 Alpha virt. eigenvalues -- 0.96104 0.96604 0.97899 0.98883 1.00683 Alpha virt. eigenvalues -- 1.02598 1.03404 1.03578 1.04353 1.05344 Alpha virt. eigenvalues -- 1.06047 1.06730 1.07829 1.08565 1.08887 Alpha virt. eigenvalues -- 1.09775 1.11183 1.11944 1.12208 1.12845 Alpha virt. eigenvalues -- 1.13203 1.14165 1.15473 1.16285 1.16968 Alpha virt. eigenvalues -- 1.17302 1.18060 1.18180 1.18632 1.18932 Alpha virt. eigenvalues -- 1.19190 1.19402 1.19766 1.20671 1.21439 Alpha virt. eigenvalues -- 1.22924 1.23143 1.25450 1.26215 1.27232 Alpha virt. eigenvalues -- 1.27764 1.28141 1.28763 1.29907 1.30821 Alpha virt. eigenvalues -- 1.32135 1.33051 1.34593 1.35286 1.35506 Alpha virt. eigenvalues -- 1.38106 1.38735 1.39698 1.41633 1.43508 Alpha virt. eigenvalues -- 1.43921 1.45171 1.46908 1.47788 1.49130 Alpha virt. eigenvalues -- 1.51432 1.54884 1.55586 1.58282 1.59857 Alpha virt. eigenvalues -- 1.61522 1.63612 1.65703 1.66580 1.66805 Alpha virt. eigenvalues -- 1.68663 1.69779 1.69883 1.70675 1.72469 Alpha virt. eigenvalues -- 1.76415 1.78433 1.80835 1.80877 1.81581 Alpha virt. eigenvalues -- 1.82093 1.82993 1.83348 1.83943 1.84062 Alpha virt. eigenvalues -- 1.84686 1.85510 1.86002 1.86209 1.87078 Alpha virt. eigenvalues -- 1.87733 1.88001 1.88126 1.88430 1.89409 Alpha virt. eigenvalues -- 1.89838 1.90209 1.90509 1.91280 1.92145 Alpha virt. eigenvalues -- 1.92284 1.93680 1.94805 1.95062 1.95513 Alpha virt. eigenvalues -- 1.96464 1.96653 1.96826 1.97376 1.98484 Alpha virt. eigenvalues -- 1.98983 1.99222 1.99773 2.00799 2.01969 Alpha virt. eigenvalues -- 2.02707 2.02982 2.03738 2.04256 2.05224 Alpha virt. eigenvalues -- 2.05440 2.06602 2.07395 2.08229 2.09099 Alpha virt. eigenvalues -- 2.09361 2.10174 2.10378 2.11935 2.12094 Alpha virt. eigenvalues -- 2.12762 2.12995 2.13708 2.13870 2.14000 Alpha virt. eigenvalues -- 2.14571 2.14673 2.15354 2.15512 2.15650 Alpha virt. eigenvalues -- 2.16737 2.16885 2.17008 2.17121 2.17538 Alpha virt. eigenvalues -- 2.17832 2.18121 2.18618 2.18916 2.19309 Alpha virt. eigenvalues -- 2.19444 2.20329 2.20731 2.22257 2.24756 Alpha virt. eigenvalues -- 2.25972 2.27271 2.28813 2.29642 2.30654 Alpha virt. eigenvalues -- 2.30933 2.31527 2.32173 2.32930 2.33255 Alpha virt. eigenvalues -- 2.33507 2.34011 2.34335 2.35480 2.35857 Alpha virt. eigenvalues -- 2.36021 2.36622 2.37417 2.37774 2.38149 Alpha virt. eigenvalues -- 2.38655 2.38887 2.39570 2.40259 2.40822 Alpha virt. eigenvalues -- 2.41503 2.42321 2.42744 2.44541 2.45029 Alpha virt. eigenvalues -- 2.45781 2.46525 2.46770 2.47493 2.48149 Alpha virt. eigenvalues -- 2.48726 2.49366 2.50430 2.51077 2.52019 Alpha virt. eigenvalues -- 2.52776 2.53730 2.56477 2.58743 2.59632 Alpha virt. eigenvalues -- 2.59965 2.61533 2.61777 2.62952 2.67422 Alpha virt. eigenvalues -- 2.67935 2.69597 2.70463 2.71252 2.71349 Alpha virt. eigenvalues -- 2.73628 2.74349 2.78043 2.78718 2.79459 Alpha virt. eigenvalues -- 2.84256 2.84408 2.84589 2.85030 2.85544 Alpha virt. eigenvalues -- 2.86370 2.89042 2.90311 2.90810 2.91593 Alpha virt. eigenvalues -- 2.91777 2.92178 2.94914 2.96528 2.98135 Alpha virt. eigenvalues -- 2.98683 3.00332 3.00764 3.01673 3.05588 Alpha virt. eigenvalues -- 3.06550 3.06670 3.07818 3.09329 3.10981 Alpha virt. eigenvalues -- 3.13766 3.13989 3.14515 3.14852 3.15198 Alpha virt. eigenvalues -- 3.15528 3.15802 3.16846 3.21153 3.21607 Alpha virt. eigenvalues -- 3.23009 3.23920 3.24525 3.27322 3.28120 Alpha virt. eigenvalues -- 3.29974 3.30223 3.31408 3.32309 3.35589 Alpha virt. eigenvalues -- 3.36265 3.37466 3.38308 3.39594 3.39917 Alpha virt. eigenvalues -- 3.40189 3.40427 3.41362 3.42400 3.44782 Alpha virt. eigenvalues -- 3.49545 3.49782 3.50111 3.50892 3.53926 Alpha virt. eigenvalues -- 3.59752 3.60202 3.63923 3.64671 3.66294 Alpha virt. eigenvalues -- 3.68783 3.70014 3.71761 3.72331 3.76127 Alpha virt. eigenvalues -- 3.77345 3.81440 3.85239 3.85475 3.85866 Alpha virt. eigenvalues -- 3.86259 3.86789 3.86958 3.87110 3.89660 Alpha virt. eigenvalues -- 3.90371 3.91824 3.92287 3.92935 3.96181 Alpha virt. eigenvalues -- 3.96638 3.97349 3.98565 3.99349 4.00945 Alpha virt. eigenvalues -- 4.03607 4.03613 4.04320 4.07700 4.07893 Alpha virt. eigenvalues -- 4.15970 4.19157 4.20406 4.24166 4.24782 Alpha virt. eigenvalues -- 4.25762 4.30215 4.32609 4.32799 4.33813 Alpha virt. eigenvalues -- 4.36656 4.36889 4.40763 4.40957 4.41503 Alpha virt. eigenvalues -- 4.41723 4.41898 4.51243 4.55878 4.56086 Alpha virt. eigenvalues -- 4.57866 4.58229 4.64353 4.67925 4.68199 Alpha virt. eigenvalues -- 4.69163 4.74360 4.75176 4.75733 4.76998 Alpha virt. eigenvalues -- 4.81274 4.85290 4.86028 4.86333 4.86860 Alpha virt. eigenvalues -- 4.87514 4.91622 4.97135 5.08288 5.09076 Alpha virt. eigenvalues -- 5.11635 5.12477 5.15447 5.22866 5.23720 Alpha virt. eigenvalues -- 5.31034 5.31870 5.32555 5.45218 5.46084 Alpha virt. eigenvalues -- 5.52611 5.54432 5.56131 5.64257 5.64968 Alpha virt. eigenvalues -- 5.65919 5.67390 5.68234 5.88207 5.88293 Alpha virt. eigenvalues -- 5.92584 5.96071 6.27496 6.27707 6.32705 Alpha virt. eigenvalues -- 6.90501 7.89593 7.97150 8.08580 8.10871 Alpha virt. eigenvalues -- 8.12166 8.12664 8.14084 8.14317 8.14803 Alpha virt. eigenvalues -- 8.15998 8.16303 8.17074 8.17945 8.18411 Alpha virt. eigenvalues -- 8.19323 8.19860 8.20638 8.21471 8.22466 Alpha virt. eigenvalues -- 8.23356 8.23716 8.24512 8.25025 8.25788 Alpha virt. eigenvalues -- 8.27270 8.28028 8.28857 8.29555 8.30055 Alpha virt. eigenvalues -- 8.30892 8.32208 8.33226 8.34084 8.35737 Alpha virt. eigenvalues -- 8.37181 8.42169 8.46739 9.25214 9.47298 Alpha virt. eigenvalues -- 9.50400 9.52807 9.54348 9.56620 10.81096 Alpha virt. eigenvalues -- 10.82596 10.83002 10.85230 10.86240 10.86809 Alpha virt. eigenvalues -- 10.87784 10.88217 10.88924 10.90533 10.92254 Alpha virt. eigenvalues -- 10.93720 10.96643 11.00235 11.12755 11.16853 Alpha virt. eigenvalues -- 11.22885 11.25590 11.26834 11.26908 11.45036 Alpha virt. eigenvalues -- 22.52384 22.68621 23.29252 23.30452 23.40630 Alpha virt. eigenvalues -- 23.41472 24.27604 24.97066 25.01402 25.02008 Alpha virt. eigenvalues -- 25.07936 25.26970 25.48083 26.68511 32.24569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.969240 -0.000633 0.365654 0.010093 -0.000474 -0.000142 2 Cl -0.000633 16.829874 -0.014564 0.000000 0.000000 -0.000000 3 Cl 0.365654 -0.014564 16.612285 -0.000016 0.000009 -0.000000 4 Cl 0.010093 0.000000 -0.000016 16.526757 0.398608 -0.051638 5 C -0.000474 0.000000 0.000009 0.398608 4.777667 0.858993 6 N -0.000142 -0.000000 -0.000000 -0.051638 0.858993 6.275396 7 C -0.000014 0.000088 -0.000036 0.001340 -0.001942 -0.000363 8 C -0.000564 -0.000004 0.000023 -0.003758 0.003512 -0.001597 9 C -0.000002 0.000004 -0.000193 0.000943 0.001044 -0.001087 10 C 0.005569 -0.000251 -0.000178 -0.002155 -0.001526 -0.000214 11 C 0.001458 -0.008377 -0.001953 0.001856 0.000004 0.000053 12 C -0.000294 0.001097 0.000309 -0.003899 0.000087 0.000029 13 H 0.000003 -0.000000 -0.000000 0.000114 -0.000039 -0.000008 14 H -0.000004 -0.000000 0.000000 -0.000245 0.000597 0.001001 15 H 0.000120 0.000000 0.000009 -0.000218 0.000518 0.000642 16 H -0.000349 0.000009 -0.000468 -0.000041 -0.000070 -0.000010 17 H -0.000544 0.008740 -0.001394 -0.000005 -0.000003 0.000000 18 H -0.000005 0.000530 0.000016 -0.000203 0.000003 0.000000 19 Al 0.008840 0.466945 0.182495 -0.000346 0.000010 0.000001 20 Cl 0.025105 -0.015184 -0.018719 -0.000662 0.000109 -0.000000 21 Cl 0.001614 -0.015475 -0.014386 0.000000 0.000000 -0.000000 22 Cl 0.499250 -0.000001 -0.012387 -0.002031 0.001664 -0.000292 23 Cl 0.504377 -0.000009 -0.012532 -0.000440 0.000079 0.000005 7 8 9 10 11 12 1 Al -0.000014 -0.000564 -0.000002 0.005569 0.001458 -0.000294 2 Cl 0.000088 -0.000004 0.000004 -0.000251 -0.008377 0.001097 3 Cl -0.000036 0.000023 -0.000193 -0.000178 -0.001953 0.000309 4 Cl 0.001340 -0.003758 0.000943 -0.002155 0.001856 -0.003899 5 C -0.001942 0.003512 0.001044 -0.001526 0.000004 0.000087 6 N -0.000363 -0.001597 -0.001087 -0.000214 0.000053 0.000029 7 C 4.956541 0.425983 -0.041127 -0.045483 -0.032828 0.462579 8 C 0.425983 5.066995 0.410076 -0.009479 -0.057346 -0.026505 9 C -0.041127 0.410076 5.009439 0.404149 -0.023769 -0.030999 10 C -0.045483 -0.009479 0.404149 5.091626 0.400623 -0.018465 11 C -0.032828 -0.057346 -0.023769 0.400623 5.020548 0.448311 12 C 0.462579 -0.026505 -0.030999 -0.018465 0.448311 4.945836 13 H 0.448682 -0.042033 0.008397 -0.003355 0.009482 -0.041756 14 H -0.040922 0.455844 -0.048399 0.009990 -0.003698 0.008810 15 H 0.008155 -0.040345 0.450404 -0.043926 0.009105 -0.003002 16 H -0.000872 0.004280 -0.023573 0.425466 -0.030627 0.003342 17 H 0.003698 -0.001362 0.004759 -0.037220 0.423970 -0.027968 18 H -0.036531 0.008148 -0.003035 0.009494 -0.043966 0.445515 19 Al -0.000028 -0.000014 -0.000028 -0.000201 0.002578 0.000522 20 Cl -0.000553 0.000094 -0.000204 -0.000355 -0.000828 0.000883 21 Cl -0.000000 0.000000 0.000000 0.000006 -0.000038 0.000001 22 Cl 0.000272 -0.001626 -0.002265 -0.003379 0.001078 -0.000256 23 Cl 0.000002 0.000000 0.000016 -0.000079 0.000004 0.000001 13 14 15 16 17 18 1 Al 0.000003 -0.000004 0.000120 -0.000349 -0.000544 -0.000005 2 Cl -0.000000 -0.000000 0.000000 0.000009 0.008740 0.000530 3 Cl -0.000000 0.000000 0.000009 -0.000468 -0.001394 0.000016 4 Cl 0.000114 -0.000245 -0.000218 -0.000041 -0.000005 -0.000203 5 C -0.000039 0.000597 0.000518 -0.000070 -0.000003 0.000003 6 N -0.000008 0.001001 0.000642 -0.000010 0.000000 0.000000 7 C 0.448682 -0.040922 0.008155 -0.000872 0.003698 -0.036531 8 C -0.042033 0.455844 -0.040345 0.004280 -0.001362 0.008148 9 C 0.008397 -0.048399 0.450404 -0.023573 0.004759 -0.003035 10 C -0.003355 0.009990 -0.043926 0.425466 -0.037220 0.009494 11 C 0.009482 -0.003698 0.009105 -0.030627 0.423970 -0.043966 12 C -0.041756 0.008810 -0.003002 0.003342 -0.027968 0.445515 13 H 0.488504 -0.004494 -0.000103 0.000036 -0.000136 -0.004525 14 H -0.004494 0.482745 -0.004472 -0.000117 0.000038 -0.000112 15 H -0.000103 -0.004472 0.484698 -0.003245 -0.000140 0.000026 16 H 0.000036 -0.000117 -0.003245 0.471012 -0.002231 -0.000102 17 H -0.000136 0.000038 -0.000140 -0.002231 0.487511 -0.004864 18 H -0.004525 -0.000112 0.000026 -0.000102 -0.004864 0.491168 19 Al -0.000005 0.000000 -0.000003 -0.000036 0.001842 0.000248 20 Cl -0.000009 -0.000000 -0.000001 0.000021 -0.003465 0.000927 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000007 -0.000000 22 Cl 0.000001 -0.000019 0.002162 -0.000415 -0.000020 -0.000001 23 Cl 0.000000 -0.000000 0.000001 -0.000013 0.000004 0.000000 19 20 21 22 23 1 Al 0.008840 0.025105 0.001614 0.499250 0.504377 2 Cl 0.466945 -0.015184 -0.015475 -0.000001 -0.000009 3 Cl 0.182495 -0.018719 -0.014386 -0.012387 -0.012532 4 Cl -0.000346 -0.000662 0.000000 -0.002031 -0.000440 5 C 0.000010 0.000109 0.000000 0.001664 0.000079 6 N 0.000001 -0.000000 -0.000000 -0.000292 0.000005 7 C -0.000028 -0.000553 -0.000000 0.000272 0.000002 8 C -0.000014 0.000094 0.000000 -0.001626 0.000000 9 C -0.000028 -0.000204 0.000000 -0.002265 0.000016 10 C -0.000201 -0.000355 0.000006 -0.003379 -0.000079 11 C 0.002578 -0.000828 -0.000038 0.001078 0.000004 12 C 0.000522 0.000883 0.000001 -0.000256 0.000001 13 H -0.000005 -0.000009 -0.000000 0.000001 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000019 -0.000000 15 H -0.000003 -0.000001 -0.000000 0.002162 0.000001 16 H -0.000036 0.000021 0.000001 -0.000415 -0.000013 17 H 0.001842 -0.003465 0.000007 -0.000020 0.000004 18 H 0.000248 0.000927 -0.000000 -0.000001 0.000000 19 Al 10.898609 0.438211 0.471216 -0.000192 0.003634 20 Cl 0.438211 16.861107 -0.015565 -0.000120 -0.007727 21 Cl 0.471216 -0.015565 16.829354 -0.000003 -0.001009 22 Cl -0.000192 -0.000120 -0.000003 16.675963 -0.012316 23 Cl 0.003634 -0.007727 -0.001009 -0.012316 16.665508 Mulliken charges: 1 1 Al 0.611701 2 Cl -0.252789 3 Cl -0.083972 4 Cl 0.125946 5 C -0.038850 6 N -0.080767 7 C -0.106638 8 C -0.190318 9 C -0.114549 10 C -0.180655 11 C -0.115642 12 C -0.164177 13 H 0.141247 14 H 0.143457 15 H 0.139615 16 H 0.158004 17 H 0.148783 18 H 0.137267 19 Al 0.525703 20 Cl -0.263065 21 Cl -0.255725 22 Cl -0.145068 23 Cl -0.139507 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.611701 2 Cl -0.252789 3 Cl -0.083972 4 Cl 0.125946 5 C -0.038850 6 N -0.080767 7 C 0.034608 8 C -0.046861 9 C 0.025067 10 C -0.022652 11 C 0.033141 12 C -0.026910 19 Al 0.525703 20 Cl -0.263065 21 Cl -0.255725 22 Cl -0.145068 23 Cl -0.139507 Electronic spatial extent (au): = 8625.4167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1601 Y= -1.9359 Z= -2.0838 Tot= 2.8488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9605 YY= -163.4248 ZZ= -151.3481 XY= -13.3118 XZ= -7.5649 YZ= 9.8158 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3827 YY= 6.1530 ZZ= 18.2297 XY= -13.3118 XZ= -7.5649 YZ= 9.8158 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.3042 YYY= -43.0659 ZZZ= -0.1943 XYY= 22.8269 XXY= 41.8423 XXZ= -9.3606 XZZ= 2.1507 YZZ= -17.0576 YYZ= 9.8432 XYZ= -4.7378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7559.6032 YYYY= -3423.2812 ZZZZ= -1481.5292 XXXY= -314.8571 XXXZ= 25.4165 YYYX= -26.1927 YYYZ= 103.6963 ZZZX= -45.4177 ZZZY= 24.9872 XXYY= -1812.8519 XXZZ= -1320.4858 YYZZ= -793.0996 XXYZ= 93.4119 YYXZ= -52.8126 ZZXY= 7.4918 N-N= 2.455095301617D+03 E-N=-1.448324350427D+04 KE= 4.024881832677D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26084 LenP2D= 57417. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002167706 -0.000722937 0.000291586 2 17 0.000023069 -0.000261732 0.000008489 3 17 -0.000541501 -0.000340177 -0.000089591 4 17 -0.001600618 -0.000461173 0.000665935 5 6 -0.003607981 -0.001454860 0.001449452 6 7 0.005146210 0.001844754 -0.002024040 7 6 0.001304506 0.000083981 0.000447389 8 6 0.000235205 -0.000177743 0.000346964 9 6 0.001268450 0.000347592 -0.000033283 10 6 -0.001283266 -0.000114968 -0.000563542 11 6 -0.000358910 0.000036695 -0.000510468 12 6 -0.001202330 -0.000424842 0.000088172 13 1 0.000451768 -0.000193580 0.000513138 14 1 0.001251275 0.000143330 0.000425741 15 1 0.000318259 0.000140443 -0.000091936 16 1 -0.000429552 0.000116168 -0.000434438 17 1 -0.001145434 -0.000208431 -0.000334917 18 1 -0.000308228 -0.000218851 0.000100052 19 13 0.000217604 0.000643929 -0.000048360 20 17 -0.000413025 0.000051564 -0.000770530 21 17 0.000430381 -0.000211022 0.000101258 22 17 -0.001287598 0.000238784 0.000251685 23 17 -0.000635991 0.001143075 0.000211244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146210 RMS 0.001059758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 35 34 DE= 2.05D-05 DEPred=-1.43D-04 R=-1.43D-01 Trust test=-1.43D-01 RLast= 5.97D-01 DXMaxT set to 3.42D-01 ITU= -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 ITU= -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00017 0.00046 0.00056 0.00071 0.00088 Eigenvalues --- 0.00159 0.00187 0.00233 0.00251 0.00286 Eigenvalues --- 0.00497 0.00720 0.00829 0.01582 0.01586 Eigenvalues --- 0.01737 0.02376 0.02766 0.03250 0.03389 Eigenvalues --- 0.04596 0.05351 0.06470 0.06782 0.06789 Eigenvalues --- 0.06887 0.07050 0.07085 0.07105 0.07617 Eigenvalues --- 0.09522 0.09534 0.09555 0.10476 0.12686 Eigenvalues --- 0.12754 0.16323 0.18242 0.20364 0.23085 Eigenvalues --- 0.26796 0.29747 0.29762 0.31007 0.33729 Eigenvalues --- 0.42485 0.43377 0.43548 0.58683 0.58933 Eigenvalues --- 0.64413 0.66092 0.67265 0.67318 0.76283 Eigenvalues --- 0.99246 1.07742 1.21605 1.21691 1.46730 Eigenvalues --- 1.57564 1.57617 2.90327 RFO step: Lambda=-1.17500067D-04 EMin= 1.65710868D-04 Quartic linear search produced a step of -0.63346. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.806 B after Tr= -0.002596 0.005566 -0.000428 Rot= 0.999998 -0.000705 0.001686 0.000566 Ang= -0.22 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.63750 0.00217 0.07149 -0.01113 0.06935 -2.56815 Y1 5.19464 -0.00072 0.01494 0.00548 0.03126 5.22590 Z1 -1.75092 0.00029 0.05518 0.01380 0.06723 -1.68369 X2 -7.87240 0.00002 0.01135 -0.00957 0.00039 -7.87201 Y2 -3.27667 -0.00026 0.02218 0.00970 0.04841 -3.22827 Z2 -1.41993 0.00001 0.00269 -0.01090 -0.03975 -1.45968 X3 -4.88488 -0.00054 0.08354 -0.00328 0.09143 -4.79345 Y3 2.22862 -0.00034 -0.00420 0.00921 0.02071 2.24933 Z3 -3.37663 -0.00009 0.06699 -0.01272 0.04082 -3.33581 X4 1.81182 -0.00160 -0.16142 0.04199 -0.13199 1.67983 Y4 2.66447 -0.00046 -0.01031 -0.00987 -0.02194 2.64253 Z4 3.89394 0.00067 -0.11051 0.05129 -0.05023 3.84370 X5 4.60588 -0.00361 -0.14934 0.04020 -0.11810 4.48777 Y5 3.65205 -0.00145 -0.00343 -0.01369 -0.02102 3.63103 Z5 3.13790 0.00145 -0.08422 0.04260 -0.02178 3.11611 X6 6.59346 0.00515 -0.14154 0.03700 -0.11104 6.48242 Y6 4.35644 0.00184 0.00108 -0.01074 -0.01513 4.34131 Z6 2.63331 -0.00202 -0.07060 0.03841 -0.00462 2.62869 X7 3.28290 0.00130 0.02151 0.06120 0.06974 3.35264 Y7 -3.86926 0.00008 -0.00697 0.00327 -0.00444 -3.87370 Z7 1.78022 0.00045 0.00326 -0.01405 -0.00535 1.77486 X8 4.88425 0.00024 0.02052 0.01876 0.03301 4.91727 Y8 -2.37033 -0.00018 -0.00968 0.01574 0.00563 -2.36470 Z8 0.34103 0.00035 -0.00203 -0.05148 -0.04067 0.30036 X9 3.97193 0.00127 0.01537 -0.03817 -0.02056 3.95137 Y9 -1.13640 0.00035 -0.01298 -0.00431 -0.01364 -1.15004 Z9 -1.78318 -0.00003 -0.00467 -0.03986 -0.03326 -1.81644 X10 1.46210 -0.00128 0.01062 -0.05230 -0.03760 1.42449 Y10 -1.41660 -0.00011 -0.01164 -0.03674 -0.04095 -1.45755 Z10 -2.47929 -0.00056 0.00002 0.00896 0.01128 -2.46801 X11 -0.13649 -0.00036 0.01119 -0.00953 -0.00095 -0.13744 Y11 -2.91617 0.00004 -0.00888 -0.05052 -0.05228 -2.96845 Z11 -1.04237 -0.00051 0.00565 0.04549 0.04606 -0.99631 X12 0.77133 -0.00120 0.01693 0.04724 0.05303 0.82435 Y12 -4.13716 -0.00042 -0.00714 -0.02930 -0.03342 -4.17058 Z12 1.09221 0.00009 0.00679 0.03486 0.03814 1.13036 X13 3.99281 0.00045 0.02599 0.10552 0.11190 4.10471 Y13 -4.82411 -0.00019 -0.00457 0.01903 0.01054 -4.81357 Z13 3.44113 0.00051 0.00480 -0.02306 -0.01160 3.42952 X14 6.84126 0.00125 0.02376 0.02977 0.04584 6.88709 Y14 -2.15663 0.00014 -0.00961 0.04020 0.02722 -2.12941 Z14 0.88102 0.00043 -0.00468 -0.09014 -0.07501 0.80601 X15 5.21554 0.00032 0.01489 -0.07122 -0.04889 5.16665 Y15 0.04202 0.00014 -0.01566 0.00502 -0.00674 0.03529 Z15 -2.89795 -0.00009 -0.00902 -0.06941 -0.06140 -2.95935 X16 0.75846 -0.00043 0.00562 -0.09677 -0.08041 0.67805 Y16 -0.47359 0.00012 -0.01331 -0.05284 -0.05552 -0.52911 Z16 -4.15014 -0.00043 -0.00076 0.01776 0.01808 -4.13205 X17 -2.08996 -0.00115 0.00757 -0.01924 -0.01285 -2.10282 Y17 -3.14810 -0.00021 -0.00850 -0.07694 -0.07537 -3.22347 Z17 -1.59034 -0.00033 0.00912 0.08291 0.07996 -1.51038 X18 -0.48091 -0.00031 0.01803 0.08102 0.08269 -0.39822 Y18 -5.29753 -0.00022 -0.00605 -0.03972 -0.04298 -5.34051 Z18 2.21602 0.00010 0.01022 0.06436 0.06530 2.28133 X19 -7.38359 0.00022 0.01491 -0.01084 0.00185 -7.38174 Y19 0.37981 0.00064 0.01623 0.01476 0.04488 0.42468 Z19 0.04440 -0.00005 0.01836 -0.02473 -0.03110 0.01329 X20 -4.83368 -0.00041 -0.05234 -0.01500 -0.07965 -4.91333 Y20 0.75527 0.00005 -0.02164 0.03024 0.01529 0.77056 Z20 3.09777 -0.00077 0.07526 -0.02782 0.03154 3.12932 X21 -10.58587 0.00043 0.03045 -0.01107 0.01971 -10.56616 Y21 2.72747 -0.00021 0.03978 0.00965 0.06687 2.79434 Z21 0.14616 0.00010 -0.03035 -0.03378 -0.09626 0.04990 X22 0.98977 -0.00129 0.04348 -0.00404 0.05352 1.04330 Y22 5.52563 0.00024 0.05628 0.00256 0.06755 5.59318 Z22 -3.12010 0.00025 0.00187 0.04265 0.05546 -3.06464 X23 -4.27622 -0.00064 0.05741 -0.05066 0.00957 -4.26665 Y23 7.49615 0.00114 0.00408 0.03188 0.04505 7.54120 Z23 0.90575 0.00021 0.05664 -0.03530 0.01715 0.92290 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.131987 0.001800 NO RMS Displacement 0.053232 0.001200 NO Predicted change in Energy=-1.114332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.359007 2.765429 -0.890971 2 17 0 -4.165686 -1.708325 -0.772430 3 17 0 -2.536582 1.190293 -1.765235 4 17 0 0.888927 1.398367 2.034001 5 6 0 2.374827 1.921458 1.648977 6 7 0 3.430347 2.297320 1.391045 7 6 0 1.774143 -2.049871 0.939218 8 6 0 2.602105 -1.251343 0.158942 9 6 0 2.090977 -0.608575 -0.961217 10 6 0 0.753810 -0.771300 -1.306014 11 6 0 -0.072729 -1.570835 -0.527227 12 6 0 0.436230 -2.206974 0.598159 13 1 0 2.172119 -2.547233 1.814826 14 1 0 3.644494 -1.126836 0.426521 15 1 0 2.734073 0.018672 -1.566018 16 1 0 0.358806 -0.279993 -2.186587 17 1 0 -1.112764 -1.705785 -0.799260 18 1 0 -0.210727 -2.826078 1.207226 19 13 0 -3.906247 0.224732 0.007035 20 17 0 -2.600022 0.407762 1.655962 21 17 0 -5.591371 1.478702 0.026405 22 17 0 0.552089 2.959783 -1.621736 23 17 0 -2.257812 3.990632 0.488378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.282611 0.000000 3 Cl 2.152225 3.470105 0.000000 4 Cl 3.934149 6.563284 5.119726 0.000000 5 C 4.594032 7.862368 6.026058 1.621655 0.000000 6 N 5.325846 8.855819 6.840457 2.771340 1.149750 7 C 6.029373 6.190958 6.032833 3.724581 4.078729 8 C 5.738221 6.846845 6.005843 3.670394 3.512623 9 C 4.826098 6.355385 5.029580 3.800536 3.646196 10 C 4.140617 5.036285 3.858162 3.985149 4.314001 11 C 4.537621 4.102600 3.902187 4.037428 4.787744 12 C 5.492284 4.827504 5.095554 3.907053 4.680419 13 H 6.929254 6.896769 6.996985 4.154801 4.476359 14 H 6.474607 7.923037 6.955471 4.068635 3.521157 15 H 4.975306 7.156744 5.402980 4.274139 3.753111 16 H 3.728820 4.950859 3.274531 4.572886 4.860275 17 H 4.478928 3.053041 3.368625 4.655093 5.595895 18 H 6.081606 4.561809 5.511475 4.442829 5.423958 19 Al 3.708098 2.100377 2.439105 5.336638 6.710197 20 Cl 3.685862 3.581371 3.510124 3.646502 5.200042 21 Cl 4.517759 3.581600 3.553152 6.784626 8.141810 22 Cl 2.055256 6.691035 3.562524 3.989473 3.885621 23 Cl 2.052213 6.140663 3.605327 4.360133 5.204788 6 7 8 9 10 6 N 0.000000 7 C 4.673888 0.000000 8 C 3.846697 1.389963 0.000000 9 C 3.971306 2.406111 1.388942 0.000000 10 C 4.884097 2.777929 2.406810 1.390460 0.000000 11 C 5.560029 2.406423 2.779863 2.407471 1.388860 12 C 5.466450 1.389609 2.407729 2.779339 2.405805 13 H 5.023189 1.082794 2.146199 3.386945 3.860723 14 H 3.563848 2.147804 1.083363 2.146585 3.388825 15 H 3.797533 3.387705 2.146123 1.082957 2.147813 16 H 5.373673 3.860868 3.387834 2.147071 1.082968 17 H 6.439110 3.387467 3.863278 3.390288 2.148060 18 H 6.288117 2.148031 3.389796 3.862293 3.386565 19 Al 7.748337 6.189476 6.675367 6.131770 4.942905 20 Cl 6.325027 5.068235 5.661787 5.466996 4.627276 21 Cl 9.160991 8.217959 8.637347 8.021882 6.862884 22 Cl 4.219013 5.757476 5.010685 3.941781 3.749846 23 Cl 6.003105 7.276510 7.155811 6.493535 5.913181 11 12 13 14 15 11 C 0.000000 12 C 1.389319 0.000000 13 H 3.387906 2.146943 0.000000 14 H 3.863226 3.389560 2.472409 0.000000 15 H 3.388770 3.862286 4.281328 2.472098 0.000000 16 H 2.146153 3.387339 4.943661 4.282665 2.473095 17 H 1.083460 2.145543 4.281581 4.946637 4.284837 18 H 2.145461 1.082961 2.474851 4.284816 4.945234 19 Al 4.266773 5.011958 6.920869 7.682213 6.827211 20 Cl 3.881800 4.144227 5.615208 6.546793 6.243807 21 Cl 6.329423 7.088235 8.926274 9.604692 8.601193 22 Cl 4.702642 5.624655 6.690417 5.518947 3.662552 23 Cl 6.061019 6.758716 8.007960 7.812140 6.701935 16 17 18 19 20 16 H 0.000000 17 H 2.474485 0.000000 18 H 4.280757 2.468747 0.000000 19 Al 4.822593 3.490065 4.940118 0.000000 20 Cl 4.898251 3.564707 4.045716 2.111560 0.000000 21 Cl 6.587485 5.557032 6.991194 2.100585 3.570789 22 Cl 3.294323 5.021526 6.485453 5.478153 5.214587 23 Cl 5.678061 5.951329 7.153659 4.138966 3.783823 21 22 23 21 Cl 0.000000 22 Cl 6.530855 0.000000 23 Cl 4.199503 3.662073 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.319380 -1.897870 -0.861342 2 17 0 2.913069 2.684715 -0.438647 3 17 0 1.529974 -0.278641 -1.599335 4 17 0 -2.314303 -0.616021 1.765082 5 6 0 -3.721711 -1.198838 1.208941 6 7 0 -4.723167 -1.617094 0.829372 7 6 0 -3.197614 2.791928 0.549291 8 6 0 -3.894198 1.959417 -0.318865 9 6 0 -3.227855 1.335399 -1.365645 10 6 0 -1.866523 1.550764 -1.549423 11 6 0 -1.171213 2.384221 -0.682921 12 6 0 -1.835767 3.001713 0.369352 13 1 0 -3.716730 3.274699 1.367761 14 1 0 -4.955372 1.793870 -0.176816 15 1 0 -3.768780 0.681765 -2.038667 16 1 0 -1.350001 1.073914 -2.373218 17 1 0 -0.112253 2.560100 -0.829744 18 1 0 -1.291200 3.647372 1.047124 19 13 0 2.638759 0.744364 0.317247 20 17 0 1.153004 0.512501 1.799629 21 17 0 4.357626 -0.441210 0.546088 22 17 0 -1.481472 -2.169886 -1.813715 23 17 0 1.094453 -3.083464 0.623652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2616854 0.1563198 0.1264729 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2457.9316264958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2457.9102817157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26100 LenP2D= 57440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.37D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 -0.003327 0.005342 -0.002380 Ang= -0.77 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.000141 -0.004257 -0.003575 Ang= 0.64 deg. 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. Inv3: Mode=1 IEnd= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 2616 1384. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2622 916. Error on total polarization charges = 0.01935 SCF Done: E(RwB97XD) = -4031.88303232 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77932-101.75211-101.71316-101.71282-101.69076 Alpha occ. eigenvalues -- -101.68608-101.68452 -56.28710 -56.25078 -14.46332 Alpha occ. eigenvalues -- -10.39179 -10.29256 -10.29211 -10.29205 -10.29165 Alpha occ. eigenvalues -- -10.29135 -10.29109 -9.66309 -9.63966 -9.60032 Alpha occ. eigenvalues -- -9.60005 -9.57826 -9.57361 -9.57203 -7.41071 Alpha occ. eigenvalues -- -7.40041 -7.40020 -7.38231 -7.37998 -7.37823 Alpha occ. eigenvalues -- -7.34352 -7.34325 -7.33979 -7.33946 -7.33924 Alpha occ. eigenvalues -- -7.33901 -7.32110 -7.31789 -7.31738 -7.31653 Alpha occ. eigenvalues -- -7.31497 -7.31304 -7.31284 -7.31145 -7.31126 Alpha occ. eigenvalues -- -4.35503 -4.31798 -2.89755 -2.89316 -2.89182 Alpha occ. eigenvalues -- -2.85949 -2.85628 -2.85609 -1.06873 -1.00874 Alpha occ. eigenvalues -- -0.98438 -0.96373 -0.94563 -0.93654 -0.92650 Alpha occ. eigenvalues -- -0.91221 -0.90895 -0.85141 -0.85096 -0.70149 Alpha occ. eigenvalues -- -0.70114 -0.66592 -0.62069 -0.58642 -0.55684 Alpha occ. eigenvalues -- -0.55142 -0.53972 -0.53444 -0.53354 -0.51563 Alpha occ. eigenvalues -- -0.51420 -0.51064 -0.50732 -0.49598 -0.49137 Alpha occ. eigenvalues -- -0.48249 -0.47281 -0.46817 -0.46527 -0.45207 Alpha occ. eigenvalues -- -0.45064 -0.44170 -0.43404 -0.43206 -0.42800 Alpha occ. eigenvalues -- -0.42767 -0.42426 -0.42288 -0.42142 -0.41947 Alpha occ. eigenvalues -- -0.41422 -0.41154 -0.40150 -0.33841 -0.33787 Alpha virt. eigenvalues -- 0.00228 0.01259 0.04806 0.04962 0.05865 Alpha virt. eigenvalues -- 0.07073 0.07905 0.07955 0.08701 0.10238 Alpha virt. eigenvalues -- 0.10811 0.12135 0.12511 0.14094 0.14882 Alpha virt. eigenvalues -- 0.15347 0.15713 0.16984 0.17214 0.18269 Alpha virt. eigenvalues -- 0.18642 0.19174 0.19404 0.19902 0.20626 Alpha virt. eigenvalues -- 0.21517 0.21646 0.22281 0.22797 0.23585 Alpha virt. eigenvalues -- 0.24202 0.25073 0.25509 0.25927 0.26795 Alpha virt. eigenvalues -- 0.28042 0.28482 0.28598 0.28858 0.29486 Alpha virt. eigenvalues -- 0.29579 0.30101 0.30471 0.30895 0.31076 Alpha virt. eigenvalues -- 0.31584 0.31856 0.32734 0.33133 0.33576 Alpha virt. eigenvalues -- 0.34299 0.34667 0.35140 0.36204 0.37754 Alpha virt. eigenvalues -- 0.38201 0.38929 0.39472 0.39795 0.40118 Alpha virt. eigenvalues -- 0.40637 0.40735 0.41460 0.41669 0.42019 Alpha virt. eigenvalues -- 0.42146 0.42611 0.42992 0.43250 0.44037 Alpha virt. eigenvalues -- 0.44965 0.45680 0.46204 0.46669 0.47440 Alpha virt. eigenvalues -- 0.47911 0.48408 0.48825 0.49138 0.49448 Alpha virt. eigenvalues -- 0.50020 0.50550 0.50944 0.51162 0.51311 Alpha virt. eigenvalues -- 0.51853 0.52053 0.52612 0.52819 0.53475 Alpha virt. eigenvalues -- 0.53870 0.54438 0.54728 0.55450 0.56379 Alpha virt. eigenvalues -- 0.56558 0.57132 0.57311 0.57892 0.57967 Alpha virt. eigenvalues -- 0.58179 0.59190 0.59451 0.60417 0.60848 Alpha virt. eigenvalues -- 0.61175 0.62064 0.62266 0.63044 0.63382 Alpha virt. eigenvalues -- 0.64285 0.65139 0.65505 0.66218 0.66640 Alpha virt. eigenvalues -- 0.67710 0.67769 0.68473 0.69316 0.70200 Alpha virt. eigenvalues -- 0.71176 0.71463 0.72198 0.72533 0.73319 Alpha virt. eigenvalues -- 0.74130 0.74478 0.75011 0.76006 0.76115 Alpha virt. eigenvalues -- 0.76839 0.78029 0.78457 0.80029 0.80973 Alpha virt. eigenvalues -- 0.81773 0.81863 0.82923 0.83083 0.83829 Alpha virt. eigenvalues -- 0.84169 0.84993 0.85491 0.85748 0.86773 Alpha virt. eigenvalues -- 0.87654 0.88048 0.89107 0.89167 0.90244 Alpha virt. eigenvalues -- 0.90277 0.91509 0.92677 0.93396 0.94608 Alpha virt. eigenvalues -- 0.96108 0.96562 0.97840 0.98492 1.00580 Alpha virt. eigenvalues -- 1.02772 1.03448 1.03613 1.04411 1.05284 Alpha virt. eigenvalues -- 1.05885 1.06602 1.07865 1.08739 1.08755 Alpha virt. eigenvalues -- 1.09839 1.11148 1.11901 1.12149 1.12920 Alpha virt. eigenvalues -- 1.13220 1.14107 1.15499 1.16312 1.16795 Alpha virt. eigenvalues -- 1.17169 1.18000 1.18115 1.18429 1.18899 Alpha virt. eigenvalues -- 1.19101 1.19249 1.19547 1.20549 1.21463 Alpha virt. eigenvalues -- 1.22788 1.23203 1.25359 1.26051 1.27053 Alpha virt. eigenvalues -- 1.27645 1.28071 1.28641 1.29711 1.30793 Alpha virt. eigenvalues -- 1.32137 1.32916 1.34547 1.35003 1.35365 Alpha virt. eigenvalues -- 1.37815 1.38356 1.39567 1.41537 1.43205 Alpha virt. eigenvalues -- 1.43673 1.45030 1.46614 1.47931 1.48909 Alpha virt. eigenvalues -- 1.51550 1.55051 1.55440 1.57999 1.59681 Alpha virt. eigenvalues -- 1.61624 1.63704 1.65793 1.66434 1.67039 Alpha virt. eigenvalues -- 1.68712 1.69577 1.69917 1.70636 1.72517 Alpha virt. eigenvalues -- 1.76250 1.78281 1.80639 1.81087 1.81606 Alpha virt. eigenvalues -- 1.82162 1.82978 1.83352 1.83999 1.84204 Alpha virt. eigenvalues -- 1.84624 1.85334 1.85937 1.86200 1.87093 Alpha virt. eigenvalues -- 1.87671 1.87731 1.88123 1.88431 1.89405 Alpha virt. eigenvalues -- 1.89912 1.90192 1.90472 1.91183 1.92210 Alpha virt. eigenvalues -- 1.92369 1.93639 1.94723 1.94936 1.95508 Alpha virt. eigenvalues -- 1.96389 1.96635 1.96782 1.97592 1.98467 Alpha virt. eigenvalues -- 1.98983 1.99374 1.99708 2.00842 2.01964 Alpha virt. eigenvalues -- 2.02627 2.02911 2.03911 2.04202 2.05170 Alpha virt. eigenvalues -- 2.05487 2.06741 2.07378 2.08326 2.08955 Alpha virt. eigenvalues -- 2.09380 2.10103 2.10279 2.11890 2.12044 Alpha virt. eigenvalues -- 2.12521 2.12922 2.13483 2.13821 2.13955 Alpha virt. eigenvalues -- 2.14557 2.14666 2.15308 2.15472 2.15526 Alpha virt. eigenvalues -- 2.16696 2.16910 2.16988 2.17092 2.17483 Alpha virt. eigenvalues -- 2.17725 2.18088 2.18577 2.18954 2.19341 Alpha virt. eigenvalues -- 2.19485 2.20317 2.20571 2.21916 2.24854 Alpha virt. eigenvalues -- 2.26016 2.27271 2.28872 2.29585 2.30663 Alpha virt. eigenvalues -- 2.30838 2.31548 2.32104 2.33035 2.33113 Alpha virt. eigenvalues -- 2.33528 2.33940 2.34453 2.35494 2.35882 Alpha virt. eigenvalues -- 2.36034 2.36715 2.37192 2.37421 2.38041 Alpha virt. eigenvalues -- 2.38457 2.39033 2.39577 2.40127 2.40800 Alpha virt. eigenvalues -- 2.41551 2.42556 2.42642 2.44398 2.45086 Alpha virt. eigenvalues -- 2.45561 2.46140 2.46596 2.47401 2.48095 Alpha virt. eigenvalues -- 2.48512 2.49367 2.50512 2.50969 2.52046 Alpha virt. eigenvalues -- 2.52705 2.53865 2.56634 2.59010 2.59776 Alpha virt. eigenvalues -- 2.60172 2.61381 2.61686 2.62576 2.67388 Alpha virt. eigenvalues -- 2.67953 2.69382 2.70599 2.71235 2.71353 Alpha virt. eigenvalues -- 2.73512 2.74259 2.78062 2.78456 2.79259 Alpha virt. eigenvalues -- 2.83845 2.84228 2.84330 2.85007 2.85507 Alpha virt. eigenvalues -- 2.86344 2.88925 2.90178 2.90698 2.91656 Alpha virt. eigenvalues -- 2.91779 2.91997 2.95045 2.96566 2.97900 Alpha virt. eigenvalues -- 2.98392 3.00369 3.00687 3.01521 3.05405 Alpha virt. eigenvalues -- 3.06172 3.06346 3.07953 3.09419 3.10879 Alpha virt. eigenvalues -- 3.13396 3.13631 3.14236 3.14663 3.14856 Alpha virt. eigenvalues -- 3.15128 3.15590 3.16603 3.21265 3.21673 Alpha virt. eigenvalues -- 3.23026 3.23825 3.24449 3.26888 3.27700 Alpha virt. eigenvalues -- 3.29921 3.30228 3.31479 3.32180 3.35775 Alpha virt. eigenvalues -- 3.36107 3.37639 3.38450 3.39606 3.39771 Alpha virt. eigenvalues -- 3.40054 3.40175 3.41198 3.42431 3.44373 Alpha virt. eigenvalues -- 3.49512 3.49553 3.49981 3.50723 3.53740 Alpha virt. eigenvalues -- 3.59391 3.59606 3.63304 3.64315 3.65875 Alpha virt. eigenvalues -- 3.68209 3.69660 3.71386 3.71860 3.76897 Alpha virt. eigenvalues -- 3.77003 3.81098 3.84724 3.84919 3.85472 Alpha virt. eigenvalues -- 3.85882 3.86276 3.86332 3.86580 3.89100 Alpha virt. eigenvalues -- 3.90114 3.91596 3.92264 3.92953 3.96029 Alpha virt. eigenvalues -- 3.96270 3.96925 3.98431 3.99555 4.00795 Alpha virt. eigenvalues -- 4.03476 4.03483 4.03961 4.07131 4.07497 Alpha virt. eigenvalues -- 4.15619 4.18627 4.20031 4.23671 4.24343 Alpha virt. eigenvalues -- 4.25288 4.29828 4.32154 4.32493 4.33208 Alpha virt. eigenvalues -- 4.35804 4.36241 4.40360 4.40558 4.40581 Alpha virt. eigenvalues -- 4.41197 4.41488 4.50608 4.55483 4.55749 Alpha virt. eigenvalues -- 4.57280 4.57404 4.63849 4.67641 4.67935 Alpha virt. eigenvalues -- 4.68825 4.73980 4.74553 4.75450 4.76269 Alpha virt. eigenvalues -- 4.81074 4.84741 4.85007 4.85681 4.86514 Alpha virt. eigenvalues -- 4.86718 4.90629 4.96138 5.07621 5.08109 Alpha virt. eigenvalues -- 5.11326 5.12136 5.14597 5.21983 5.22874 Alpha virt. eigenvalues -- 5.30084 5.30758 5.32467 5.44383 5.44911 Alpha virt. eigenvalues -- 5.52183 5.53195 5.55262 5.63289 5.64305 Alpha virt. eigenvalues -- 5.65512 5.66899 5.68287 5.86855 5.87117 Alpha virt. eigenvalues -- 5.91694 5.94942 6.25786 6.26314 6.31845 Alpha virt. eigenvalues -- 6.89262 7.89850 7.97331 8.08544 8.11002 Alpha virt. eigenvalues -- 8.12098 8.12661 8.14095 8.14323 8.14754 Alpha virt. eigenvalues -- 8.15951 8.16303 8.16869 8.18089 8.18413 Alpha virt. eigenvalues -- 8.19276 8.19844 8.20604 8.21357 8.22229 Alpha virt. eigenvalues -- 8.23316 8.23722 8.24524 8.25052 8.25838 Alpha virt. eigenvalues -- 8.27194 8.27982 8.28883 8.29561 8.30095 Alpha virt. eigenvalues -- 8.30890 8.32203 8.33288 8.34117 8.35868 Alpha virt. eigenvalues -- 8.37243 8.42387 8.46523 9.25360 9.47526 Alpha virt. eigenvalues -- 9.50351 9.52867 9.54635 9.56660 10.80987 Alpha virt. eigenvalues -- 10.82559 10.83049 10.85324 10.86338 10.86974 Alpha virt. eigenvalues -- 10.87953 10.88235 10.88944 10.90312 10.92130 Alpha virt. eigenvalues -- 10.93767 10.96477 11.00395 11.12818 11.16942 Alpha virt. eigenvalues -- 11.22935 11.25651 11.26953 11.27110 11.44921 Alpha virt. eigenvalues -- 22.52544 22.68874 23.27904 23.28251 23.38460 Alpha virt. eigenvalues -- 23.39219 24.24758 24.97202 25.01367 25.01937 Alpha virt. eigenvalues -- 25.08047 25.26626 25.48318 26.65218 32.24482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.970895 -0.000617 0.363626 0.012884 -0.000545 -0.000188 2 Cl -0.000617 16.831239 -0.014675 0.000000 -0.000000 -0.000000 3 Cl 0.363626 -0.014675 16.612587 -0.000025 0.000011 -0.000000 4 Cl 0.012884 0.000000 -0.000025 16.527761 0.395833 -0.051195 5 C -0.000545 -0.000000 0.000011 0.395833 4.779389 0.856420 6 N -0.000188 -0.000000 -0.000000 -0.051195 0.856420 6.279165 7 C 0.000010 0.000080 -0.000017 0.002651 -0.001869 -0.000424 8 C -0.000607 -0.000005 0.000003 -0.004778 0.003514 -0.001722 9 C 0.000181 0.000007 -0.000063 0.001809 0.001211 -0.001085 10 C 0.005441 -0.000216 -0.000367 -0.002821 -0.001538 -0.000192 11 C 0.001358 -0.008376 -0.001922 0.002105 -0.000016 0.000055 12 C -0.000335 0.001026 0.000186 -0.004739 0.000040 0.000033 13 H 0.000004 -0.000000 0.000000 0.000124 -0.000032 -0.000008 14 H -0.000004 -0.000000 0.000000 -0.000236 0.000516 0.001013 15 H 0.000125 0.000000 0.000014 -0.000174 0.000489 0.000574 16 H -0.000402 0.000019 -0.000740 -0.000048 -0.000072 -0.000010 17 H -0.000464 0.008951 -0.001157 -0.000004 -0.000004 0.000000 18 H -0.000006 0.000412 0.000013 -0.000226 0.000003 0.000001 19 Al 0.008648 0.466723 0.184778 -0.000386 0.000014 0.000001 20 Cl 0.024573 -0.015317 -0.018825 -0.000763 0.000126 -0.000001 21 Cl 0.001588 -0.015516 -0.014498 0.000000 0.000000 -0.000000 22 Cl 0.501288 -0.000001 -0.012420 -0.002481 0.001877 -0.000397 23 Cl 0.505107 -0.000009 -0.012603 -0.000582 0.000095 0.000006 7 8 9 10 11 12 1 Al 0.000010 -0.000607 0.000181 0.005441 0.001358 -0.000335 2 Cl 0.000080 -0.000005 0.000007 -0.000216 -0.008376 0.001026 3 Cl -0.000017 0.000003 -0.000063 -0.000367 -0.001922 0.000186 4 Cl 0.002651 -0.004778 0.001809 -0.002821 0.002105 -0.004739 5 C -0.001869 0.003514 0.001211 -0.001538 -0.000016 0.000040 6 N -0.000424 -0.001722 -0.001085 -0.000192 0.000055 0.000033 7 C 4.953655 0.429878 -0.043179 -0.044379 -0.035629 0.463982 8 C 0.429878 5.059584 0.413673 -0.010995 -0.053894 -0.027743 9 C -0.043179 0.413673 5.006728 0.405469 -0.026422 -0.030290 10 C -0.044379 -0.010995 0.405469 5.094847 0.402212 -0.019855 11 C -0.035629 -0.053894 -0.026422 0.402212 5.013875 0.452382 12 C 0.463982 -0.027743 -0.030290 -0.019855 0.452382 4.945299 13 H 0.447552 -0.041711 0.008302 -0.003260 0.009193 -0.041088 14 H -0.040540 0.454378 -0.047403 0.009769 -0.003567 0.008601 15 H 0.008113 -0.039946 0.450073 -0.044042 0.008891 -0.002967 16 H -0.000851 0.004216 -0.022920 0.425378 -0.031181 0.003343 17 H 0.003929 -0.001436 0.004829 -0.037824 0.423815 -0.027860 18 H -0.036476 0.007948 -0.002949 0.009327 -0.043075 0.444859 19 Al -0.000016 -0.000013 -0.000019 -0.000227 0.002478 0.000533 20 Cl -0.000506 0.000114 -0.000219 -0.000377 -0.000800 0.001179 21 Cl -0.000000 0.000000 0.000000 0.000006 -0.000041 0.000001 22 Cl 0.000258 -0.001557 -0.002060 -0.003095 0.000947 -0.000212 23 Cl 0.000002 -0.000000 0.000018 -0.000073 -0.000000 0.000000 13 14 15 16 17 18 1 Al 0.000004 -0.000004 0.000125 -0.000402 -0.000464 -0.000006 2 Cl -0.000000 -0.000000 0.000000 0.000019 0.008951 0.000412 3 Cl 0.000000 0.000000 0.000014 -0.000740 -0.001157 0.000013 4 Cl 0.000124 -0.000236 -0.000174 -0.000048 -0.000004 -0.000226 5 C -0.000032 0.000516 0.000489 -0.000072 -0.000004 0.000003 6 N -0.000008 0.001013 0.000574 -0.000010 0.000000 0.000001 7 C 0.447552 -0.040540 0.008113 -0.000851 0.003929 -0.036476 8 C -0.041711 0.454378 -0.039946 0.004216 -0.001436 0.007948 9 C 0.008302 -0.047403 0.450073 -0.022920 0.004829 -0.002949 10 C -0.003260 0.009769 -0.044042 0.425378 -0.037824 0.009327 11 C 0.009193 -0.003567 0.008891 -0.031181 0.423815 -0.043075 12 C -0.041088 0.008601 -0.002967 0.003343 -0.027860 0.444859 13 H 0.488603 -0.004465 -0.000105 0.000035 -0.000137 -0.004412 14 H -0.004465 0.483361 -0.004431 -0.000116 0.000036 -0.000111 15 H -0.000105 -0.004431 0.484822 -0.003169 -0.000132 0.000026 16 H 0.000035 -0.000116 -0.003169 0.471092 -0.002291 -0.000104 17 H -0.000137 0.000036 -0.000132 -0.002291 0.486293 -0.004791 18 H -0.004412 -0.000111 0.000026 -0.000104 -0.004791 0.490806 19 Al -0.000004 0.000000 -0.000003 -0.000038 0.001790 0.000199 20 Cl -0.000007 0.000000 -0.000001 0.000019 -0.003151 0.000760 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000011 -0.000000 22 Cl 0.000001 -0.000020 0.002147 -0.000308 -0.000021 -0.000001 23 Cl 0.000000 -0.000000 0.000001 -0.000012 0.000003 0.000000 19 20 21 22 23 1 Al 0.008648 0.024573 0.001588 0.501288 0.505107 2 Cl 0.466723 -0.015317 -0.015516 -0.000001 -0.000009 3 Cl 0.184778 -0.018825 -0.014498 -0.012420 -0.012603 4 Cl -0.000386 -0.000763 0.000000 -0.002481 -0.000582 5 C 0.000014 0.000126 0.000000 0.001877 0.000095 6 N 0.000001 -0.000001 -0.000000 -0.000397 0.000006 7 C -0.000016 -0.000506 -0.000000 0.000258 0.000002 8 C -0.000013 0.000114 0.000000 -0.001557 -0.000000 9 C -0.000019 -0.000219 0.000000 -0.002060 0.000018 10 C -0.000227 -0.000377 0.000006 -0.003095 -0.000073 11 C 0.002478 -0.000800 -0.000041 0.000947 -0.000000 12 C 0.000533 0.001179 0.000001 -0.000212 0.000000 13 H -0.000004 -0.000007 -0.000000 0.000001 0.000000 14 H 0.000000 0.000000 0.000000 -0.000020 -0.000000 15 H -0.000003 -0.000001 -0.000000 0.002147 0.000001 16 H -0.000038 0.000019 0.000001 -0.000308 -0.000012 17 H 0.001790 -0.003151 0.000011 -0.000021 0.000003 18 H 0.000199 0.000760 -0.000000 -0.000001 0.000000 19 Al 10.898038 0.438813 0.471656 -0.000149 0.003547 20 Cl 0.438813 16.860868 -0.015737 -0.000106 -0.007292 21 Cl 0.471656 -0.015737 16.829364 -0.000003 -0.001019 22 Cl -0.000149 -0.000106 -0.000003 16.669756 -0.012130 23 Cl 0.003547 -0.007292 -0.001019 -0.012130 16.662826 Mulliken charges: 1 1 Al 0.607441 2 Cl -0.253726 3 Cl -0.083905 4 Cl 0.125289 5 C -0.035463 6 N -0.082045 7 C -0.106223 8 C -0.188901 9 C -0.115688 10 C -0.183189 11 C -0.112387 12 C -0.166375 13 H 0.141415 14 H 0.143219 15 H 0.139694 16 H 0.158157 17 H 0.149614 18 H 0.137798 19 Al 0.523636 20 Cl -0.263350 21 Cl -0.255813 22 Cl -0.141313 23 Cl -0.137886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.607441 2 Cl -0.253726 3 Cl -0.083905 4 Cl 0.125289 5 C -0.035463 6 N -0.082045 7 C 0.035192 8 C -0.045683 9 C 0.024007 10 C -0.025032 11 C 0.037228 12 C -0.028578 19 Al 0.523636 20 Cl -0.263350 21 Cl -0.255813 22 Cl -0.141313 23 Cl -0.137886 Electronic spatial extent (au): = 8594.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0833 Y= -1.9280 Z= -2.0265 Tot= 2.7984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.3296 YY= -163.7910 ZZ= -151.5286 XY= -13.1739 XZ= -7.1259 YZ= 9.6202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7799 YY= 5.7587 ZZ= 18.0211 XY= -13.1739 XZ= -7.1259 YZ= 9.6202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.3316 YYY= -42.8870 ZZZ= -0.5910 XYY= 23.1124 XXY= 40.8690 XXZ= -8.5587 XZZ= 2.1112 YZZ= -16.7857 YYZ= 10.2368 XYZ= -5.7609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7455.0526 YYYY= -3451.9981 ZZZZ= -1465.9131 XXXY= -305.7078 XXXZ= 29.8809 YYYX= -25.7766 YYYZ= 102.7523 ZZZX= -43.2585 ZZZY= 24.5405 XXYY= -1811.5730 XXZZ= -1311.7386 YYZZ= -795.2369 XXYZ= 95.3460 YYXZ= -50.8284 ZZXY= 7.3226 N-N= 2.457910281716D+03 E-N=-1.448877271985D+04 KE= 4.024812916087D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26100 LenP2D= 57440. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000447249 -0.000676560 -0.000043367 2 17 -0.000032768 -0.000420454 -0.000089556 3 17 -0.000149272 -0.000090444 0.000072070 4 17 0.000232369 -0.000076913 0.000078529 5 6 -0.000024360 0.000034405 0.000451174 6 7 -0.000301442 -0.000191580 -0.000514154 7 6 -0.000566460 0.000267946 -0.000376687 8 6 -0.000476496 -0.000167845 -0.000074918 9 6 -0.000726434 -0.000161343 0.000103821 10 6 0.000636118 -0.000252279 0.000409390 11 6 0.000554362 0.000081262 0.000093233 12 6 0.000706462 0.000114490 -0.000111163 13 1 -0.000273875 0.000194560 -0.000367934 14 1 -0.000909462 -0.000054518 -0.000189329 15 1 -0.000465188 -0.000330743 0.000264934 16 1 0.000315934 -0.000207163 0.000356729 17 1 0.000736359 0.000180177 0.000188394 18 1 0.000466202 0.000299589 -0.000278815 19 13 0.000001969 0.000325506 -0.000526714 20 17 0.000308578 0.000104750 0.000107353 21 17 -0.000054355 0.000123078 0.000059940 22 17 -0.000020807 0.000077018 -0.000057206 23 17 -0.000404680 0.000827062 0.000444274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909462 RMS 0.000355908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 35 34 36 DE= -7.25D-05 DEPred=-1.11D-04 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.7478D-01 1.2956D+00 Trust test= 6.50D-01 RLast= 4.32D-01 DXMaxT set to 5.75D-01 ITU= 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 ITU= 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00034 0.00034 0.00063 0.00080 0.00090 Eigenvalues --- 0.00161 0.00185 0.00233 0.00248 0.00286 Eigenvalues --- 0.00497 0.00721 0.00835 0.01583 0.01586 Eigenvalues --- 0.01740 0.02376 0.02765 0.03250 0.03386 Eigenvalues --- 0.04594 0.05352 0.06471 0.06782 0.06790 Eigenvalues --- 0.06889 0.07049 0.07084 0.07105 0.07617 Eigenvalues --- 0.09523 0.09534 0.09558 0.10480 0.12686 Eigenvalues --- 0.12753 0.16350 0.18242 0.20380 0.23087 Eigenvalues --- 0.26796 0.29747 0.29762 0.31001 0.33728 Eigenvalues --- 0.42466 0.43361 0.43547 0.58709 0.58934 Eigenvalues --- 0.64410 0.66096 0.67265 0.67318 0.76279 Eigenvalues --- 0.99247 1.07742 1.21603 1.21689 1.46730 Eigenvalues --- 1.57564 1.57617 2.90328 RFO step: Lambda=-1.31350895D-04 EMin= 3.35471401D-04 Quartic linear search produced a step of 0.09337. B after Tr= 0.003247 -0.006521 -0.000864 Rot= 1.000000 0.000610 -0.000171 0.000220 Ang= 0.08 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.56815 0.00045 -0.00406 -0.01351 -0.01261 -2.58076 Y1 5.22590 -0.00068 0.00072 -0.03445 -0.04117 5.18473 Z1 -1.68369 -0.00004 -0.00186 0.00676 -0.00141 -1.68511 X2 -7.87201 -0.00003 -0.00164 0.01415 0.01383 -7.85818 Y2 -3.22827 -0.00042 0.00125 -0.01889 -0.02249 -3.25075 Z2 -1.45968 -0.00009 -0.00411 -0.00236 -0.00068 -1.46037 X3 -4.79345 -0.00015 -0.00378 -0.06653 -0.06722 -4.86066 Y3 2.24933 -0.00009 0.00255 0.02843 0.02246 2.27179 Z3 -3.33581 0.00007 -0.00606 -0.04452 -0.05257 -3.38838 X4 1.67983 0.00023 0.01147 0.07219 0.08943 1.76926 Y4 2.64253 -0.00008 -0.00053 0.01894 0.01593 2.65846 Z4 3.84370 0.00008 0.01160 0.09230 0.09918 3.94289 X5 4.48777 -0.00002 0.01098 0.07890 0.09580 4.58357 Y5 3.63103 0.00003 -0.00146 -0.02848 -0.03463 3.59640 Z5 3.11611 0.00045 0.01038 0.02513 0.02868 3.14480 X6 6.48242 -0.00030 0.01049 0.08400 0.10052 6.58293 Y6 4.34131 -0.00019 -0.00157 -0.06190 -0.06970 4.27160 Z6 2.62869 -0.00051 0.00997 -0.02877 -0.02713 2.60157 X7 3.35264 -0.00057 0.00334 -0.02003 -0.01453 3.33811 Y7 -3.87370 0.00027 0.00061 0.02180 0.01659 -3.85710 Z7 1.77486 -0.00038 -0.00098 -0.00086 0.00086 1.77572 X8 4.91727 -0.00048 0.00006 -0.03176 -0.02937 4.88790 Y8 -2.36470 -0.00017 0.00195 0.04726 0.04092 -2.32378 Z8 0.30036 -0.00007 -0.00350 0.01668 0.01347 0.31383 X9 3.95137 -0.00073 -0.00419 -0.03025 -0.03229 3.91909 Y9 -1.15004 -0.00016 0.00064 0.05122 0.04142 -1.10862 Z9 -1.81644 0.00010 -0.00242 0.02073 0.01745 -1.79899 X10 1.42449 0.00064 -0.00508 -0.01679 -0.02009 1.40440 Y10 -1.45755 -0.00025 -0.00211 0.02869 0.01644 -1.44110 Z10 -2.46801 0.00041 0.00105 0.00547 0.00692 -2.46108 X11 -0.13744 0.00055 -0.00174 -0.00604 -0.00618 -0.14362 Y11 -2.96845 0.00008 -0.00357 0.00540 -0.00586 -2.97430 Z11 -0.99631 0.00009 0.00347 -0.01127 -0.00500 -1.00131 X12 0.82435 0.00071 0.00246 -0.00697 -0.00272 0.82163 Y12 -4.17058 0.00011 -0.00207 -0.00008 -0.00766 -4.17824 Z12 1.13036 -0.00011 0.00256 -0.01557 -0.00906 1.12130 X13 4.10471 -0.00027 0.00662 -0.02138 -0.01246 4.09225 Y13 -4.81357 0.00019 0.00166 0.01940 0.01692 -4.79665 Z13 3.42952 -0.00037 -0.00179 -0.00316 -0.00136 3.42816 X14 6.88709 -0.00091 0.00078 -0.04289 -0.03949 6.84761 Y14 -2.12941 -0.00005 0.00396 0.06720 0.06263 -2.06678 Z14 0.80601 -0.00019 -0.00631 0.02944 0.02244 0.82845 X15 5.16665 -0.00047 -0.00676 -0.04045 -0.04492 5.12173 Y15 0.03529 -0.00033 0.00168 0.07323 0.06256 0.09784 Z15 -2.95935 0.00026 -0.00440 0.03568 0.02854 -2.93081 X16 0.67805 0.00032 -0.00834 -0.01514 -0.02186 0.65618 Y16 -0.52911 -0.00021 -0.00322 0.03254 0.01747 -0.51164 Z16 -4.13205 0.00036 0.00180 0.00826 0.00959 -4.12246 X17 -2.10282 0.00074 -0.00232 0.00178 0.00077 -2.10205 Y17 -3.22347 0.00018 -0.00578 -0.00643 -0.01967 -3.24314 Z17 -1.51038 0.00019 0.00612 -0.02050 -0.01058 -1.52096 X18 -0.39822 0.00047 0.00506 0.00177 0.00849 -0.38973 Y18 -5.34051 0.00030 -0.00312 -0.01935 -0.02606 -5.36658 Z18 2.28133 -0.00028 0.00459 -0.02888 -0.01847 2.26286 X19 -7.38174 0.00000 -0.00202 -0.01334 -0.01193 -7.39367 Y19 0.42468 0.00033 0.00180 -0.00648 -0.00796 0.41672 Z19 0.01329 -0.00053 -0.00561 -0.02122 -0.02568 -0.01239 X20 -4.91333 0.00031 0.00028 0.03651 0.04144 -4.87189 Y20 0.77056 0.00010 0.00462 0.03921 0.04319 0.81375 Z20 3.12932 0.00011 -0.00815 -0.05994 -0.06828 3.06103 X21 -10.56616 -0.00005 -0.00265 -0.04235 -0.04052 -10.60668 Y21 2.79434 0.00012 0.00038 -0.04081 -0.04221 2.75214 Z21 0.04990 0.00006 -0.00451 0.01450 0.00938 0.05928 X22 1.04330 -0.00002 -0.00141 0.00169 0.00491 1.04821 Y22 5.59318 0.00008 -0.00199 -0.08433 -0.09700 5.49618 Z22 -3.06464 -0.00006 0.00490 0.02924 0.02621 -3.03843 X23 -4.26665 -0.00040 -0.00757 0.00171 0.00102 -4.26563 Y23 7.54120 0.00083 0.00361 0.01782 0.01786 7.55906 Z23 0.92290 0.00044 -0.00675 -0.02711 -0.04250 0.88040 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.100517 0.001800 NO RMS Displacement 0.038649 0.001200 NO Predicted change in Energy=-6.320988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.365680 2.743642 -0.891720 2 17 0 -4.158369 -1.720224 -0.772792 3 17 0 -2.572151 1.202181 -1.793054 4 17 0 0.936249 1.406799 2.086487 5 6 0 2.425519 1.903133 1.664155 6 7 0 3.483538 2.260435 1.376689 7 6 0 1.766453 -2.041090 0.939671 8 6 0 2.586565 -1.229689 0.166072 9 6 0 2.073891 -0.586658 -0.951983 10 6 0 0.743177 -0.762599 -1.302350 11 6 0 -0.076001 -1.573933 -0.529871 12 6 0 0.434789 -2.211027 0.593364 13 1 0 2.165526 -2.538280 1.814104 14 1 0 3.623599 -1.093692 0.438397 15 1 0 2.710303 0.051776 -1.550917 16 1 0 0.347237 -0.270747 -2.181514 17 1 0 -1.112358 -1.716194 -0.804857 18 1 0 -0.206235 -2.839870 1.197452 19 13 0 -3.912562 0.220520 -0.006554 20 17 0 -2.578095 0.430617 1.619828 21 17 0 -5.612813 1.456367 0.031372 22 17 0 0.554690 2.908453 -1.607869 23 17 0 -2.257273 4.000085 0.465888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.266816 0.000000 3 Cl 2.155013 3.478141 0.000000 4 Cl 3.994464 6.626377 5.234651 0.000000 5 C 4.648886 7.900317 6.117217 1.625619 0.000000 6 N 5.375322 8.880577 6.916541 2.778702 1.153128 7 C 6.004824 6.175677 6.067130 3.727246 4.064006 8 C 5.703203 6.827607 6.030300 3.655489 3.476314 9 C 4.788024 6.337045 5.049064 3.807938 3.628620 10 C 4.112131 5.022213 3.884913 4.028371 4.328574 11 C 4.520582 4.092204 3.941219 4.093256 4.812624 12 C 5.476852 4.817091 5.136795 3.945826 4.694243 13 H 6.905765 6.881343 7.031942 4.141130 4.451542 14 H 6.433292 7.900540 6.974075 4.023742 3.452367 15 H 4.928927 7.136113 5.411689 4.267793 3.720930 16 H 3.699216 4.938215 3.292908 4.623519 4.882027 17 H 4.467869 3.046182 3.409463 4.723319 5.631352 18 H 6.073266 4.555747 5.556875 4.486630 5.444266 19 Al 3.692733 2.100959 2.439660 5.412860 6.767107 20 Cl 3.623245 3.584412 3.499015 3.677134 5.215978 21 Cl 4.532915 3.585083 3.555104 6.864122 8.214644 22 Cl 2.056174 6.658447 3.566902 4.006097 3.900874 23 Cl 2.053457 6.153895 3.609742 4.421544 5.268927 6 7 8 9 10 6 N 0.000000 7 C 4.652148 0.000000 8 C 3.801463 1.389032 0.000000 9 C 3.939004 2.405877 1.387938 0.000000 10 C 4.881143 2.776381 2.402606 1.387268 0.000000 11 C 5.568453 2.402587 2.773463 2.403108 1.387818 12 C 5.468313 1.386411 2.403278 2.777288 2.405573 13 H 4.995613 1.082169 2.146088 3.386512 3.858549 14 H 3.485711 2.144255 1.080784 2.142857 3.381812 15 H 3.747926 3.387325 2.146047 1.082285 2.143496 16 H 5.376251 3.858767 3.383093 2.143101 1.082412 17 H 6.457165 3.381787 3.855051 3.383737 2.144726 18 H 6.297592 2.143828 3.384695 3.859536 3.386068 19 Al 7.795955 6.185582 6.661198 6.114163 4.931685 20 Cl 6.336461 5.044506 5.616380 5.412026 4.581892 21 Cl 9.230385 8.216494 8.629185 8.014135 6.863034 22 Cl 4.231509 5.697043 4.939596 3.867035 3.688562 23 Cl 6.067359 7.273969 7.134647 6.465875 5.900213 11 12 13 14 15 11 C 0.000000 12 C 1.388687 0.000000 13 H 3.383582 2.143070 0.000000 14 H 3.854246 3.382449 2.470906 0.000000 15 H 3.383630 3.859558 4.281184 2.470542 0.000000 16 H 2.146008 3.387079 4.940935 4.275011 2.466932 17 H 1.081615 2.143255 4.275430 4.935835 4.277272 18 H 2.145508 1.082256 2.469102 4.277024 4.941796 19 Al 4.267684 5.017149 6.918737 7.662823 6.802637 20 Cl 3.860039 4.136348 5.599466 6.494636 6.177726 21 Cl 6.336719 7.095005 8.924006 9.590608 8.587827 22 Cl 4.653132 5.573947 6.631108 5.442662 3.579178 23 Cl 6.067879 6.770624 8.008061 7.780229 6.658337 16 17 18 19 20 16 H 0.000000 17 H 2.472836 0.000000 18 H 4.280671 2.468390 0.000000 19 Al 4.808085 3.497040 4.955045 0.000000 20 Cl 4.847647 3.554754 4.062044 2.114252 0.000000 21 Cl 6.588018 5.569427 7.003462 2.102287 3.575594 22 Cl 3.237193 4.981088 6.441433 5.453946 5.135371 23 Cl 5.659701 5.966696 7.178226 4.153107 3.765050 21 22 23 21 Cl 0.000000 22 Cl 6.544750 0.000000 23 Cl 4.233079 3.660500 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.328261 -1.877166 -0.865549 2 17 0 2.919220 2.684976 -0.403866 3 17 0 1.582538 -0.290852 -1.610182 4 17 0 -2.380021 -0.631564 1.793289 5 6 0 -3.784634 -1.180750 1.186581 6 7 0 -4.783935 -1.575624 0.768038 7 6 0 -3.182723 2.786439 0.542174 8 6 0 -3.868011 1.947505 -0.327299 9 6 0 -3.194581 1.326045 -1.369724 10 6 0 -1.837444 1.551022 -1.548822 11 6 0 -1.152939 2.389858 -0.680579 12 6 0 -1.824941 3.005442 0.367239 13 1 0 -3.707331 3.266830 1.357710 14 1 0 -4.925585 1.773295 -0.188442 15 1 0 -3.726225 0.666249 -2.043048 16 1 0 -1.315535 1.075862 -2.369462 17 1 0 -0.095925 2.570310 -0.822175 18 1 0 -1.289032 3.655810 1.046283 19 13 0 2.648854 0.734865 0.329616 20 17 0 1.127318 0.472752 1.774015 21 17 0 4.374323 -0.438451 0.585932 22 17 0 -1.478442 -2.110057 -1.819193 23 17 0 1.085436 -3.103418 0.597214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2631211 0.1550755 0.1259892 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2456.0087132081 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2455.9873493660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26091 LenP2D= 57440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.22D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 -0.003304 0.003619 0.001741 Ang= -0.60 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 2645 2354. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 6.47D-15 for 2626 912. Error on total polarization charges = 0.01934 SCF Done: E(RwB97XD) = -4031.88308171 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77894-101.75183-101.71288-101.71232-101.69154 Alpha occ. eigenvalues -- -101.68630-101.68472 -56.28729 -56.25145 -14.46414 Alpha occ. eigenvalues -- -10.39284 -10.29178 -10.29134 -10.29125 -10.29085 Alpha occ. eigenvalues -- -10.29056 -10.29028 -9.66260 -9.63933 -9.60004 Alpha occ. eigenvalues -- -9.59955 -9.57899 -9.57381 -9.57219 -7.41026 Alpha occ. eigenvalues -- -7.39990 -7.39972 -7.38198 -7.37969 -7.37789 Alpha occ. eigenvalues -- -7.34325 -7.34276 -7.33951 -7.33896 -7.33895 Alpha occ. eigenvalues -- -7.33851 -7.32182 -7.31866 -7.31810 -7.31674 Alpha occ. eigenvalues -- -7.31514 -7.31324 -7.31304 -7.31161 -7.31142 Alpha occ. eigenvalues -- -4.35510 -4.31856 -2.89763 -2.89322 -2.89190 Alpha occ. eigenvalues -- -2.86007 -2.85687 -2.85666 -1.06715 -1.00744 Alpha occ. eigenvalues -- -0.98393 -0.96440 -0.94523 -0.93612 -0.92669 Alpha occ. eigenvalues -- -0.91256 -0.90901 -0.85174 -0.85125 -0.70175 Alpha occ. eigenvalues -- -0.70125 -0.66513 -0.62120 -0.58567 -0.55700 Alpha occ. eigenvalues -- -0.55132 -0.54003 -0.53314 -0.53229 -0.51550 Alpha occ. eigenvalues -- -0.51405 -0.51081 -0.50716 -0.49619 -0.49149 Alpha occ. eigenvalues -- -0.48215 -0.47311 -0.46815 -0.46551 -0.45195 Alpha occ. eigenvalues -- -0.45025 -0.44138 -0.43371 -0.43206 -0.42791 Alpha occ. eigenvalues -- -0.42776 -0.42427 -0.42286 -0.42098 -0.41908 Alpha occ. eigenvalues -- -0.41439 -0.41162 -0.40177 -0.33849 -0.33777 Alpha virt. eigenvalues -- 0.00162 0.01351 0.04841 0.05000 0.05820 Alpha virt. eigenvalues -- 0.07057 0.07813 0.07862 0.08623 0.10234 Alpha virt. eigenvalues -- 0.10814 0.12150 0.12499 0.14038 0.14855 Alpha virt. eigenvalues -- 0.15379 0.15713 0.16983 0.17218 0.18329 Alpha virt. eigenvalues -- 0.18622 0.19211 0.19435 0.19903 0.20644 Alpha virt. eigenvalues -- 0.21522 0.21705 0.22267 0.22774 0.23648 Alpha virt. eigenvalues -- 0.24265 0.25150 0.25427 0.25840 0.26860 Alpha virt. eigenvalues -- 0.28106 0.28503 0.28659 0.28879 0.29507 Alpha virt. eigenvalues -- 0.29627 0.30071 0.30540 0.30990 0.31157 Alpha virt. eigenvalues -- 0.31696 0.31932 0.32769 0.33126 0.33626 Alpha virt. eigenvalues -- 0.34328 0.34798 0.35295 0.36222 0.37743 Alpha virt. eigenvalues -- 0.38022 0.38870 0.39544 0.39786 0.40166 Alpha virt. eigenvalues -- 0.40680 0.40753 0.41452 0.41661 0.42039 Alpha virt. eigenvalues -- 0.42148 0.42580 0.43014 0.43178 0.43979 Alpha virt. eigenvalues -- 0.44927 0.45596 0.46246 0.46744 0.47499 Alpha virt. eigenvalues -- 0.47770 0.48378 0.48901 0.49116 0.49482 Alpha virt. eigenvalues -- 0.50123 0.50557 0.50938 0.51102 0.51356 Alpha virt. eigenvalues -- 0.51765 0.52031 0.52664 0.52854 0.53661 Alpha virt. eigenvalues -- 0.54009 0.54494 0.54820 0.55561 0.56303 Alpha virt. eigenvalues -- 0.56630 0.57079 0.57382 0.57949 0.58125 Alpha virt. eigenvalues -- 0.58350 0.59292 0.59575 0.60463 0.60830 Alpha virt. eigenvalues -- 0.61263 0.62116 0.62303 0.62969 0.63286 Alpha virt. eigenvalues -- 0.64325 0.64916 0.65689 0.66160 0.66483 Alpha virt. eigenvalues -- 0.67591 0.67738 0.68492 0.69253 0.70187 Alpha virt. eigenvalues -- 0.71145 0.71496 0.72220 0.72429 0.73344 Alpha virt. eigenvalues -- 0.74177 0.74420 0.74779 0.76221 0.76257 Alpha virt. eigenvalues -- 0.77100 0.78130 0.78562 0.80011 0.80933 Alpha virt. eigenvalues -- 0.81672 0.82089 0.83082 0.83223 0.83896 Alpha virt. eigenvalues -- 0.84271 0.85103 0.85486 0.85806 0.86842 Alpha virt. eigenvalues -- 0.87620 0.88261 0.89192 0.89207 0.90291 Alpha virt. eigenvalues -- 0.90346 0.91592 0.92601 0.93470 0.94684 Alpha virt. eigenvalues -- 0.95950 0.96546 0.97731 0.98920 1.00464 Alpha virt. eigenvalues -- 1.02665 1.03434 1.03537 1.04464 1.05409 Alpha virt. eigenvalues -- 1.06112 1.06677 1.07674 1.08628 1.08792 Alpha virt. eigenvalues -- 1.09781 1.11270 1.11780 1.12249 1.12873 Alpha virt. eigenvalues -- 1.13127 1.14204 1.15549 1.16230 1.16911 Alpha virt. eigenvalues -- 1.17248 1.17923 1.18006 1.18363 1.18780 Alpha virt. eigenvalues -- 1.19148 1.19273 1.19557 1.20622 1.21500 Alpha virt. eigenvalues -- 1.22876 1.23136 1.25314 1.26111 1.26965 Alpha virt. eigenvalues -- 1.27778 1.28180 1.28796 1.29852 1.30899 Alpha virt. eigenvalues -- 1.31932 1.33145 1.34718 1.35182 1.35584 Alpha virt. eigenvalues -- 1.37961 1.38622 1.39670 1.41546 1.43369 Alpha virt. eigenvalues -- 1.43850 1.45127 1.46866 1.47568 1.49066 Alpha virt. eigenvalues -- 1.51921 1.55068 1.55546 1.58206 1.59823 Alpha virt. eigenvalues -- 1.61706 1.63642 1.65951 1.66598 1.66945 Alpha virt. eigenvalues -- 1.68934 1.69628 1.69730 1.70774 1.72617 Alpha virt. eigenvalues -- 1.76406 1.78450 1.80725 1.80965 1.81567 Alpha virt. eigenvalues -- 1.82012 1.82948 1.83328 1.83908 1.84013 Alpha virt. eigenvalues -- 1.84674 1.85558 1.86003 1.86119 1.87030 Alpha virt. eigenvalues -- 1.87749 1.87895 1.88197 1.88421 1.89548 Alpha virt. eigenvalues -- 1.89902 1.90304 1.90481 1.91217 1.92266 Alpha virt. eigenvalues -- 1.92308 1.93834 1.94727 1.95135 1.95520 Alpha virt. eigenvalues -- 1.96438 1.96705 1.96803 1.97507 1.98536 Alpha virt. eigenvalues -- 1.99060 1.99324 1.99600 2.00848 2.02004 Alpha virt. eigenvalues -- 2.02695 2.03024 2.03834 2.04271 2.05320 Alpha virt. eigenvalues -- 2.05502 2.06673 2.07426 2.08184 2.09211 Alpha virt. eigenvalues -- 2.09413 2.10051 2.10253 2.11926 2.12073 Alpha virt. eigenvalues -- 2.12628 2.12977 2.13631 2.13838 2.13964 Alpha virt. eigenvalues -- 2.14601 2.14657 2.15400 2.15493 2.15660 Alpha virt. eigenvalues -- 2.16640 2.16901 2.16983 2.17064 2.17566 Alpha virt. eigenvalues -- 2.17717 2.18079 2.18533 2.18922 2.19365 Alpha virt. eigenvalues -- 2.19489 2.20342 2.20804 2.22225 2.24767 Alpha virt. eigenvalues -- 2.26027 2.27256 2.28808 2.29682 2.30648 Alpha virt. eigenvalues -- 2.30822 2.31454 2.32121 2.32865 2.33036 Alpha virt. eigenvalues -- 2.33541 2.33843 2.34303 2.35439 2.35828 Alpha virt. eigenvalues -- 2.35984 2.36574 2.37258 2.37734 2.38057 Alpha virt. eigenvalues -- 2.38578 2.38940 2.39589 2.40213 2.40910 Alpha virt. eigenvalues -- 2.41514 2.42395 2.42687 2.44481 2.45107 Alpha virt. eigenvalues -- 2.45597 2.46406 2.46718 2.47452 2.48191 Alpha virt. eigenvalues -- 2.48645 2.49393 2.50420 2.50633 2.51949 Alpha virt. eigenvalues -- 2.52788 2.53856 2.56346 2.58789 2.59592 Alpha virt. eigenvalues -- 2.60151 2.61141 2.61493 2.62192 2.67316 Alpha virt. eigenvalues -- 2.67878 2.69486 2.70523 2.71314 2.71374 Alpha virt. eigenvalues -- 2.73662 2.74455 2.78134 2.78663 2.79366 Alpha virt. eigenvalues -- 2.83860 2.84056 2.84338 2.85022 2.85529 Alpha virt. eigenvalues -- 2.86381 2.88941 2.90334 2.90754 2.91423 Alpha virt. eigenvalues -- 2.91893 2.92052 2.94917 2.96455 2.97691 Alpha virt. eigenvalues -- 2.98222 3.00374 3.00608 3.01611 3.05436 Alpha virt. eigenvalues -- 3.05631 3.06138 3.07663 3.09548 3.11236 Alpha virt. eigenvalues -- 3.13635 3.13777 3.14439 3.14781 3.15151 Alpha virt. eigenvalues -- 3.15351 3.15795 3.16742 3.21197 3.21682 Alpha virt. eigenvalues -- 3.23139 3.23879 3.24449 3.27190 3.28059 Alpha virt. eigenvalues -- 3.30062 3.30177 3.31483 3.32309 3.35717 Alpha virt. eigenvalues -- 3.36441 3.37561 3.38336 3.39590 3.39884 Alpha virt. eigenvalues -- 3.40164 3.40372 3.41420 3.42498 3.44715 Alpha virt. eigenvalues -- 3.49525 3.49734 3.50112 3.50937 3.53864 Alpha virt. eigenvalues -- 3.59636 3.59959 3.63661 3.64590 3.66222 Alpha virt. eigenvalues -- 3.68609 3.69894 3.71048 3.71620 3.76901 Alpha virt. eigenvalues -- 3.77207 3.81259 3.85030 3.85267 3.85721 Alpha virt. eigenvalues -- 3.86136 3.86607 3.86761 3.86840 3.89417 Alpha virt. eigenvalues -- 3.90199 3.91740 3.92279 3.92912 3.96119 Alpha virt. eigenvalues -- 3.96564 3.97183 3.98433 3.99418 4.00944 Alpha virt. eigenvalues -- 4.03390 4.03413 4.04163 4.07515 4.07703 Alpha virt. eigenvalues -- 4.15858 4.18963 4.20282 4.24043 4.24655 Alpha virt. eigenvalues -- 4.25613 4.30081 4.32502 4.32657 4.33674 Alpha virt. eigenvalues -- 4.36358 4.36603 4.40628 4.40848 4.41141 Alpha virt. eigenvalues -- 4.41520 4.41784 4.49533 4.55147 4.55441 Alpha virt. eigenvalues -- 4.57584 4.57949 4.64137 4.67373 4.67770 Alpha virt. eigenvalues -- 4.69032 4.74227 4.75001 4.75553 4.76811 Alpha virt. eigenvalues -- 4.81183 4.84994 4.85719 4.86097 4.86663 Alpha virt. eigenvalues -- 4.87258 4.91233 4.96734 5.07994 5.08690 Alpha virt. eigenvalues -- 5.10966 5.11942 5.15139 5.22513 5.23394 Alpha virt. eigenvalues -- 5.30650 5.31505 5.32635 5.44805 5.45703 Alpha virt. eigenvalues -- 5.51554 5.53937 5.55827 5.63846 5.64465 Alpha virt. eigenvalues -- 5.64991 5.66247 5.68231 5.87736 5.87778 Alpha virt. eigenvalues -- 5.92230 5.93443 6.26929 6.27063 6.32407 Alpha virt. eigenvalues -- 6.90009 7.89367 7.96777 8.08389 8.10785 Alpha virt. eigenvalues -- 8.12160 8.12676 8.14093 8.14333 8.14818 Alpha virt. eigenvalues -- 8.16025 8.16366 8.17039 8.18062 8.18476 Alpha virt. eigenvalues -- 8.19369 8.19862 8.20606 8.21241 8.22107 Alpha virt. eigenvalues -- 8.23352 8.23681 8.24489 8.25091 8.25809 Alpha virt. eigenvalues -- 8.27213 8.28081 8.28740 8.29585 8.30126 Alpha virt. eigenvalues -- 8.30941 8.32181 8.33246 8.34229 8.35810 Alpha virt. eigenvalues -- 8.37268 8.42186 8.45952 9.25528 9.47437 Alpha virt. eigenvalues -- 9.50442 9.52758 9.54727 9.56571 10.81092 Alpha virt. eigenvalues -- 10.82671 10.82920 10.85240 10.86053 10.86650 Alpha virt. eigenvalues -- 10.87658 10.88184 10.88944 10.90588 10.92282 Alpha virt. eigenvalues -- 10.93720 10.96654 11.00313 11.12551 11.16835 Alpha virt. eigenvalues -- 11.22902 11.25493 11.26844 11.27102 11.44693 Alpha virt. eigenvalues -- 22.51629 22.68812 23.28551 23.29794 23.39775 Alpha virt. eigenvalues -- 23.40635 24.26503 24.97177 25.01662 25.01931 Alpha virt. eigenvalues -- 25.08282 25.26725 25.48228 26.61157 32.23857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.969977 -0.000661 0.362132 0.011227 -0.000539 -0.000161 2 Cl -0.000661 16.830591 -0.014458 0.000000 -0.000000 -0.000000 3 Cl 0.362132 -0.014458 16.615032 -0.000018 0.000009 -0.000000 4 Cl 0.011227 0.000000 -0.000018 16.525546 0.396407 -0.050608 5 C -0.000539 -0.000000 0.000009 0.396407 4.778856 0.852641 6 N -0.000161 -0.000000 -0.000000 -0.050608 0.852641 6.288988 7 C 0.000002 0.000083 -0.000013 0.002197 -0.001945 -0.000439 8 C -0.000647 -0.000004 -0.000000 -0.004611 0.003754 -0.002011 9 C 0.000155 0.000007 -0.000033 0.001566 0.001085 -0.001217 10 C 0.005808 -0.000207 -0.000149 -0.002663 -0.001620 -0.000199 11 C 0.001500 -0.008488 -0.002046 0.002257 0.000037 0.000058 12 C -0.000350 0.001079 0.000129 -0.004295 0.000035 0.000033 13 H 0.000004 -0.000000 0.000000 0.000126 -0.000031 -0.000009 14 H -0.000004 -0.000000 0.000000 -0.000243 0.000450 0.001189 15 H 0.000121 0.000000 0.000013 -0.000191 0.000499 0.000676 16 H -0.000466 0.000024 -0.000640 -0.000039 -0.000069 -0.000011 17 H -0.000460 0.008908 -0.000959 0.000008 -0.000003 0.000000 18 H -0.000006 0.000425 0.000011 -0.000217 0.000003 0.000001 19 Al 0.009174 0.466667 0.184939 -0.000359 0.000009 0.000001 20 Cl 0.028589 -0.015209 -0.019662 -0.000887 0.000096 -0.000000 21 Cl 0.001435 -0.015408 -0.014384 0.000000 0.000000 -0.000000 22 Cl 0.500571 -0.000001 -0.012294 -0.002279 0.001860 -0.000396 23 Cl 0.504439 -0.000008 -0.012423 -0.000436 0.000074 0.000005 7 8 9 10 11 12 1 Al 0.000002 -0.000647 0.000155 0.005808 0.001500 -0.000350 2 Cl 0.000083 -0.000004 0.000007 -0.000207 -0.008488 0.001079 3 Cl -0.000013 -0.000000 -0.000033 -0.000149 -0.002046 0.000129 4 Cl 0.002197 -0.004611 0.001566 -0.002663 0.002257 -0.004295 5 C -0.001945 0.003754 0.001085 -0.001620 0.000037 0.000035 6 N -0.000439 -0.002011 -0.001217 -0.000199 0.000058 0.000033 7 C 4.954873 0.427259 -0.041397 -0.045179 -0.034036 0.463411 8 C 0.427259 5.068536 0.408547 -0.008389 -0.056372 -0.026940 9 C -0.041397 0.408547 5.014809 0.399561 -0.024004 -0.031253 10 C -0.045179 -0.008389 0.399561 5.101966 0.398737 -0.017871 11 C -0.034036 -0.056372 -0.024004 0.398737 5.018697 0.450027 12 C 0.463411 -0.026940 -0.031253 -0.017871 0.450027 4.944908 13 H 0.448198 -0.041968 0.008418 -0.003342 0.009336 -0.041422 14 H -0.040408 0.455449 -0.048381 0.009911 -0.003667 0.008683 15 H 0.008040 -0.039296 0.450241 -0.044683 0.008944 -0.002966 16 H -0.000883 0.004330 -0.024051 0.425099 -0.030173 0.003382 17 H 0.003969 -0.001495 0.005061 -0.037824 0.424847 -0.028752 18 H -0.036799 0.008073 -0.002975 0.009378 -0.043167 0.445128 19 Al -0.000003 -0.000022 -0.000015 -0.000179 0.002508 0.000509 20 Cl -0.000461 0.000108 -0.000243 -0.000354 -0.001087 0.001212 21 Cl -0.000000 0.000000 0.000000 0.000006 -0.000042 0.000001 22 Cl 0.000303 -0.001816 -0.002381 -0.003602 0.001198 -0.000256 23 Cl 0.000002 -0.000001 0.000022 -0.000081 0.000003 -0.000001 13 14 15 16 17 18 1 Al 0.000004 -0.000004 0.000121 -0.000466 -0.000460 -0.000006 2 Cl -0.000000 -0.000000 0.000000 0.000024 0.008908 0.000425 3 Cl 0.000000 0.000000 0.000013 -0.000640 -0.000959 0.000011 4 Cl 0.000126 -0.000243 -0.000191 -0.000039 0.000008 -0.000217 5 C -0.000031 0.000450 0.000499 -0.000069 -0.000003 0.000003 6 N -0.000009 0.001189 0.000676 -0.000011 0.000000 0.000001 7 C 0.448198 -0.040408 0.008040 -0.000883 0.003969 -0.036799 8 C -0.041968 0.455449 -0.039296 0.004330 -0.001495 0.008073 9 C 0.008418 -0.048381 0.450241 -0.024051 0.005061 -0.002975 10 C -0.003342 0.009911 -0.044683 0.425099 -0.037824 0.009378 11 C 0.009336 -0.003667 0.008944 -0.030173 0.424847 -0.043167 12 C -0.041422 0.008683 -0.002966 0.003382 -0.028752 0.445128 13 H 0.488515 -0.004445 -0.000102 0.000035 -0.000138 -0.004491 14 H -0.004445 0.481753 -0.004366 -0.000114 0.000036 -0.000112 15 H -0.000102 -0.004366 0.483879 -0.003174 -0.000134 0.000026 16 H 0.000035 -0.000114 -0.003174 0.470291 -0.002256 -0.000104 17 H -0.000138 0.000036 -0.000134 -0.002256 0.485572 -0.004793 18 H -0.004491 -0.000112 0.000026 -0.000104 -0.004793 0.490890 19 Al -0.000004 0.000000 -0.000003 -0.000039 0.001754 0.000189 20 Cl -0.000006 -0.000000 -0.000001 0.000015 -0.003161 0.000666 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000014 -0.000000 22 Cl 0.000001 -0.000023 0.002421 -0.000681 -0.000013 -0.000001 23 Cl 0.000000 -0.000000 0.000002 -0.000015 0.000004 0.000000 19 20 21 22 23 1 Al 0.009174 0.028589 0.001435 0.500571 0.504439 2 Cl 0.466667 -0.015209 -0.015408 -0.000001 -0.000008 3 Cl 0.184939 -0.019662 -0.014384 -0.012294 -0.012423 4 Cl -0.000359 -0.000887 0.000000 -0.002279 -0.000436 5 C 0.000009 0.000096 0.000000 0.001860 0.000074 6 N 0.000001 -0.000000 -0.000000 -0.000396 0.000005 7 C -0.000003 -0.000461 -0.000000 0.000303 0.000002 8 C -0.000022 0.000108 0.000000 -0.001816 -0.000001 9 C -0.000015 -0.000243 0.000000 -0.002381 0.000022 10 C -0.000179 -0.000354 0.000006 -0.003602 -0.000081 11 C 0.002508 -0.001087 -0.000042 0.001198 0.000003 12 C 0.000509 0.001212 0.000001 -0.000256 -0.000001 13 H -0.000004 -0.000006 -0.000000 0.000001 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000023 -0.000000 15 H -0.000003 -0.000001 -0.000000 0.002421 0.000002 16 H -0.000039 0.000015 0.000001 -0.000681 -0.000015 17 H 0.001754 -0.003161 0.000014 -0.000013 0.000004 18 H 0.000189 0.000666 -0.000000 -0.000001 0.000000 19 Al 10.897905 0.435646 0.471275 -0.000208 0.003403 20 Cl 0.435646 16.861222 -0.015592 -0.000143 -0.007848 21 Cl 0.471275 -0.015592 16.829655 -0.000003 -0.000879 22 Cl -0.000208 -0.000143 -0.000003 16.671754 -0.012177 23 Cl 0.003403 -0.007848 -0.000879 -0.012177 16.665455 Mulliken charges: 1 1 Al 0.608160 2 Cl -0.253339 3 Cl -0.085185 4 Cl 0.127513 5 C -0.031607 6 N -0.088540 7 C -0.106776 8 C -0.192483 9 C -0.113523 10 C -0.184122 11 C -0.115066 12 C -0.164433 13 H 0.141326 14 H 0.144292 15 H 0.140054 16 H 0.159539 17 H 0.149813 18 H 0.137872 19 Al 0.526853 20 Cl -0.262899 21 Cl -0.256078 22 Cl -0.141833 23 Cl -0.139540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.608160 2 Cl -0.253339 3 Cl -0.085185 4 Cl 0.127513 5 C -0.031607 6 N -0.088540 7 C 0.034550 8 C -0.048191 9 C 0.026532 10 C -0.024583 11 C 0.034748 12 C -0.026561 19 Al 0.526853 20 Cl -0.262899 21 Cl -0.256078 22 Cl -0.141833 23 Cl -0.139540 Electronic spatial extent (au): = 8619.8734 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0064 Y= -1.8818 Z= -1.8773 Tot= 2.6581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.7603 YY= -163.8411 ZZ= -151.2293 XY= -12.6931 XZ= -7.8535 YZ= 9.3536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1501 YY= 5.7691 ZZ= 18.3809 XY= -12.6931 XZ= -7.8535 YZ= 9.3536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.9339 YYY= -42.0646 ZZZ= 0.2575 XYY= 21.6505 XXY= 39.9725 XXZ= -6.5956 XZZ= 1.6373 YZZ= -16.7558 YYZ= 10.8687 XYZ= -4.7666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7554.4633 YYYY= -3426.7436 ZZZZ= -1463.4465 XXXY= -303.6905 XXXZ= 11.7823 YYYX= -22.6751 YYYZ= 99.9807 ZZZX= -45.4774 ZZZY= 24.4195 XXYY= -1813.5380 XXZZ= -1316.9001 YYZZ= -790.5596 XXYZ= 88.9609 YYXZ= -53.1495 ZZXY= 9.4985 N-N= 2.455987349366D+03 E-N=-1.448493849856D+04 KE= 4.024811620369D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26091 LenP2D= 57440. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000081857 -0.000670298 -0.000288132 2 17 -0.000048658 -0.000070388 0.000068538 3 17 0.000106754 0.000129810 0.000399961 4 17 0.003051733 0.000897156 -0.000480351 5 6 0.004654121 0.001672647 -0.001013121 6 7 -0.007661372 -0.002633339 0.001647219 7 6 0.001025345 0.000239092 0.000090271 8 6 -0.000319041 -0.000054945 -0.000041846 9 6 0.001014665 0.000037819 0.000272238 10 6 -0.001058891 -0.000271992 -0.000158198 11 6 0.000085886 -0.000154078 0.000008690 12 6 -0.001108786 -0.000044256 -0.000359371 13 1 0.000137998 0.000091816 -0.000068875 14 1 0.000858628 0.000114075 0.000234492 15 1 0.000087368 -0.000145605 0.000186237 16 1 -0.000083585 -0.000224515 0.000088068 17 1 -0.000515153 -0.000095583 -0.000120971 18 1 -0.000069633 0.000079514 -0.000173752 19 13 -0.000097670 0.000508703 -0.000541372 20 17 0.000102742 0.000108038 -0.000329488 21 17 0.000516408 -0.000272896 0.000092615 22 17 -0.000295689 0.000123243 0.000239996 23 17 -0.000301312 0.000635986 0.000247151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007661372 RMS 0.001279225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 35 36 37 DE= -4.94D-05 DEPred=-6.32D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 9.6665D-01 9.6313D-01 Trust test= 7.81D-01 RLast= 3.21D-01 DXMaxT set to 9.63D-01 ITU= 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 ITU= 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00039 0.00022 0.00065 0.00087 0.00089 Eigenvalues --- 0.00168 0.00203 0.00230 0.00255 0.00289 Eigenvalues --- 0.00494 0.00725 0.00850 0.01583 0.01586 Eigenvalues --- 0.01763 0.02376 0.02759 0.03250 0.03380 Eigenvalues --- 0.04595 0.05353 0.06469 0.06782 0.06792 Eigenvalues --- 0.06887 0.07050 0.07085 0.07105 0.07617 Eigenvalues --- 0.09524 0.09534 0.09562 0.10477 0.12686 Eigenvalues --- 0.12754 0.16363 0.18242 0.20376 0.23097 Eigenvalues --- 0.26792 0.29747 0.29762 0.31004 0.33729 Eigenvalues --- 0.42476 0.43376 0.43549 0.58682 0.58923 Eigenvalues --- 0.64412 0.66093 0.67265 0.67318 0.76273 Eigenvalues --- 0.99247 1.07742 1.21604 1.21691 1.46730 Eigenvalues --- 1.57565 1.57618 2.90355 RFO step: Lambda=-6.49857092D-04 EMin=-3.94457149D-04 Quartic linear search produced a step of -0.19227. Maximum step size ( 0.963) exceeded in Quadratic search. -- Step size scaled by 0.957 B after Tr= 0.005275 0.006418 -0.007000 Rot= 0.999995 -0.001182 0.002794 0.000394 Ang= -0.35 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58076 -0.00008 0.00242 -0.13104 -0.10977 -2.69053 Y1 5.18473 -0.00067 0.00792 0.01816 0.03862 5.22336 Z1 -1.68511 -0.00029 0.00027 -0.00648 -0.01598 -1.70109 X2 -7.85818 -0.00005 -0.00266 0.03236 0.04094 -7.81723 Y2 -3.25075 -0.00007 0.00432 -0.01223 0.00828 -3.24247 Z2 -1.46037 0.00007 0.00013 -0.04018 -0.09847 -1.55884 X3 -4.86066 0.00011 0.01292 -0.13297 -0.09319 -4.95385 Y3 2.27179 0.00013 -0.00432 0.08933 0.10369 2.37549 Z3 -3.38838 0.00040 0.01011 -0.14009 -0.15917 -3.54755 X4 1.76926 0.00305 -0.01719 0.28541 0.25252 2.02177 Y4 2.65846 0.00090 -0.00306 -0.02068 -0.02867 2.62980 Z4 3.94289 -0.00048 -0.01907 0.18990 0.18138 4.12426 X5 4.58357 0.00465 -0.01842 0.26805 0.23919 4.82276 Y5 3.59640 0.00167 0.00666 -0.05954 -0.05810 3.53830 Z5 3.14480 -0.00101 -0.00551 0.15347 0.17629 3.32109 X6 6.58293 -0.00766 -0.01933 0.25568 0.22939 6.81233 Y6 4.27160 -0.00263 0.01340 -0.08430 -0.07642 4.19518 Z6 2.60157 0.00165 0.00522 0.14982 0.19603 2.79760 X7 3.33811 0.00103 0.00279 0.05749 0.05266 3.39077 Y7 -3.85710 0.00024 -0.00319 0.02821 0.02458 -3.83252 Z7 1.77572 0.00009 -0.00016 -0.01262 -0.00990 1.76582 X8 4.88790 -0.00032 0.00565 -0.02515 -0.01744 4.87046 Y8 -2.32378 -0.00005 -0.00787 0.05963 0.05375 -2.27003 Z8 0.31383 -0.00004 -0.00259 -0.06948 -0.05725 0.25658 X9 3.91909 0.00101 0.00621 -0.12588 -0.10497 3.81411 Y9 -1.10862 0.00004 -0.00796 0.01504 0.01485 -1.09377 Z9 -1.79899 0.00027 -0.00336 -0.04925 -0.04095 -1.83994 X10 1.40440 -0.00106 0.00386 -0.14318 -0.12163 1.28277 Y10 -1.44110 -0.00027 -0.00316 -0.06104 -0.05303 -1.49413 Z10 -2.46108 -0.00016 -0.00133 0.02696 0.02218 -2.43891 X11 -0.14362 0.00009 0.00119 -0.06163 -0.05244 -0.19606 Y11 -2.97430 -0.00015 0.00113 -0.08910 -0.07922 -3.05353 Z11 -1.00131 0.00001 0.00096 0.08463 0.07022 -0.93109 X12 0.82163 -0.00111 0.00052 0.03918 0.03502 0.85665 Y12 -4.17824 -0.00004 0.00147 -0.04462 -0.04021 -4.21844 Z12 1.12130 -0.00036 0.00174 0.06553 0.05507 1.17637 X13 4.09225 0.00014 0.00240 0.13554 0.12044 4.21269 Y13 -4.79665 0.00009 -0.00325 0.06317 0.05496 -4.74170 Z13 3.42816 -0.00007 0.00026 -0.02742 -0.02180 3.40636 X14 6.84761 0.00086 0.00759 -0.01225 -0.00492 6.84269 Y14 -2.06678 0.00011 -0.01204 0.12062 0.10792 -1.95886 Z14 0.82845 0.00023 -0.00432 -0.12791 -0.10563 0.72282 X15 5.12173 0.00009 0.00864 -0.19209 -0.16123 4.96050 Y15 0.09784 -0.00015 -0.01203 0.04200 0.03962 0.13746 Z15 -2.93081 0.00019 -0.00549 -0.09217 -0.07670 -3.00751 X16 0.65618 -0.00008 0.00420 -0.22101 -0.18919 0.46699 Y16 -0.51164 -0.00022 -0.00336 -0.09767 -0.08531 -0.59695 Z16 -4.12246 0.00009 -0.00184 0.04139 0.03363 -4.08883 X17 -2.10205 -0.00052 -0.00015 -0.07593 -0.06574 -2.16779 Y17 -3.24314 -0.00010 0.00378 -0.13882 -0.12364 -3.36677 Z17 -1.52096 -0.00012 0.00203 0.14720 0.12209 -1.39887 X18 -0.38973 -0.00007 -0.00163 0.10384 0.08995 -0.29978 Y18 -5.36658 0.00008 0.00501 -0.06750 -0.06144 -5.42802 Z18 2.26286 -0.00017 0.00355 0.11164 0.09369 2.35655 X19 -7.39367 -0.00010 0.00229 -0.00545 0.00313 -7.39054 Y19 0.41672 0.00051 0.00153 0.01028 0.02434 0.44106 Z19 -0.01239 -0.00054 0.00494 -0.09293 -0.13531 -0.14769 X20 -4.87189 0.00010 -0.00797 0.13627 0.11834 -4.75355 Y20 0.81375 0.00011 -0.00830 0.11546 0.11056 0.92431 Z20 3.06103 -0.00033 0.01313 -0.20646 -0.22471 2.83632 X21 -10.60668 0.00052 0.00779 -0.06964 -0.05473 -10.66141 Y21 2.75214 -0.00027 0.00812 -0.07271 -0.04989 2.70225 Z21 0.05928 0.00009 -0.00180 0.01882 -0.04324 0.01604 X22 1.04821 -0.00030 -0.00094 -0.02792 -0.00347 1.04474 Y22 5.49618 0.00012 0.01865 -0.09303 -0.06207 5.43411 Z22 -3.03843 0.00024 -0.00504 0.19958 0.20612 -2.83231 X23 -4.26563 -0.00030 -0.00020 -0.20996 -0.20287 -4.46850 Y23 7.55906 0.00064 -0.00343 0.13200 0.13680 7.69586 Z23 0.88040 0.00025 0.00817 -0.16193 -0.16759 0.71282 Item Value Threshold Converged? Maximum Force 0.007661 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.252519 0.001800 NO RMS Displacement 0.109530 0.001200 NO Predicted change in Energy=-7.101591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.423766 2.764081 -0.900178 2 17 0 -4.136702 -1.715840 -0.824901 3 17 0 -2.621463 1.257053 -1.877285 4 17 0 1.069877 1.391629 2.182466 5 6 0 2.552094 1.872389 1.757444 6 7 0 3.604928 2.219995 1.480424 7 6 0 1.794319 -2.028081 0.934432 8 6 0 2.577337 -1.201246 0.135778 9 6 0 2.018342 -0.578797 -0.973653 10 6 0 0.678814 -0.790662 -1.290613 11 6 0 -0.103749 -1.615856 -0.492712 12 6 0 0.453322 -2.232305 0.622506 13 1 0 2.229258 -2.509197 1.802570 14 1 0 3.620998 -1.036582 0.382498 15 1 0 2.624982 0.072740 -1.591507 16 1 0 0.247120 -0.315893 -2.163717 17 1 0 -1.147148 -1.781619 -0.740248 18 1 0 -0.158635 -2.872382 1.247034 19 13 0 -3.910905 0.233401 -0.078156 20 17 0 -2.515471 0.489124 1.500917 21 17 0 -5.641776 1.429969 0.008490 22 17 0 0.552853 2.875608 -1.498794 23 17 0 -2.364626 4.072476 0.377206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.237880 0.000000 3 Cl 2.158784 3.498793 0.000000 4 Cl 4.195781 6.768241 5.488686 0.000000 5 C 4.864724 8.017723 6.352604 1.615161 0.000000 6 N 5.590266 8.985442 7.139287 2.757815 1.142816 7 C 6.056954 6.194332 6.180371 3.711714 4.057738 8 C 5.727640 6.801914 6.092880 3.631029 3.475294 9 C 4.798786 6.260955 5.070965 3.839695 3.708382 10 C 4.148432 4.925650 3.927995 4.120389 4.460008 11 C 4.592639 4.047846 4.063192 4.192725 4.927936 12 C 5.550306 4.840458 5.280044 3.993308 4.747783 13 H 6.961099 6.932420 7.159291 4.087166 4.393695 14 H 6.445149 7.880425 7.023937 3.955289 3.390449 15 H 4.910561 7.036126 5.386042 4.289603 3.802568 16 H 3.724867 4.792721 3.284047 4.741505 5.047474 17 H 4.556917 2.991476 3.563704 4.850459 5.768416 18 H 6.162856 4.632010 5.734032 4.534983 5.488299 19 Al 3.642242 2.099561 2.438727 5.591073 6.915640 20 Cl 3.483175 3.591613 3.466006 3.759487 5.259225 21 Cl 4.516320 3.585513 3.564876 7.055064 8.390119 22 Cl 2.068285 6.597534 3.583191 4.002648 3.950506 23 Cl 2.056410 6.171703 3.615979 4.716112 5.560538 6 7 8 9 10 6 N 0.000000 7 C 4.650007 0.000000 8 C 3.816924 1.390906 0.000000 9 C 4.046355 2.406532 1.389517 0.000000 10 C 5.030393 2.779637 2.409889 1.392726 0.000000 11 C 5.688700 2.410255 2.784802 2.410407 1.389243 12 C 5.521922 1.391862 2.410690 2.780485 2.406076 13 H 4.935737 1.083655 2.147111 3.387970 3.863291 14 H 3.436713 2.150455 1.084994 2.148772 3.393556 15 H 3.873985 3.388778 2.146818 1.083631 2.150249 16 H 5.566451 3.863152 3.391378 2.150023 1.083548 17 H 6.597464 3.393747 3.869889 3.394345 2.149194 18 H 6.336497 2.150487 3.393100 3.864093 3.387408 19 Al 7.928650 6.220066 6.648404 6.051244 4.856365 20 Cl 6.360473 5.023098 5.536935 5.274411 4.431021 21 Cl 9.396397 8.252938 8.630951 7.979797 6.824129 22 Cl 4.315175 5.613198 4.836436 3.788977 3.674336 23 Cl 6.346996 7.404331 7.231420 6.532195 5.974467 11 12 13 14 15 11 C 0.000000 12 C 1.390700 0.000000 13 H 3.392535 2.150156 0.000000 14 H 3.869792 3.394337 2.474295 0.000000 15 H 3.391854 3.864090 4.282844 2.473731 0.000000 16 H 2.145990 3.387948 4.946806 4.287851 2.476426 17 H 1.085096 2.149818 4.288986 4.954881 4.288619 18 H 2.146762 1.083617 2.478418 4.289896 4.947685 19 Al 4.252770 5.061334 6.982877 7.652099 6.710728 20 Cl 3.771194 4.122075 5.620798 6.421439 6.013378 21 Cl 6.340190 7.137190 8.982701 9.592848 8.528854 22 Cl 4.649364 5.531780 6.534942 5.315827 3.486887 23 Cl 6.182673 6.910229 8.151923 7.869574 6.691032 16 17 18 19 20 16 H 0.000000 17 H 2.473580 0.000000 18 H 4.281764 2.473097 0.000000 19 Al 4.684065 3.483824 5.047925 0.000000 20 Cl 4.659346 3.471513 4.113253 2.122758 0.000000 21 Cl 6.515030 5.574638 7.078775 2.105990 3.589751 22 Cl 3.274336 5.015492 6.409773 5.378161 4.910009 23 Cl 5.703971 6.082877 7.338532 4.163752 3.758443 21 22 23 21 Cl 0.000000 22 Cl 6.537218 0.000000 23 Cl 4.225933 3.669271 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.439355 -1.867407 -0.873200 2 17 0 2.881456 2.732613 -0.315216 3 17 0 1.698683 -0.286039 -1.630641 4 17 0 -2.570244 -0.677143 1.797036 5 6 0 -3.942155 -1.218241 1.138389 6 7 0 -4.920220 -1.609208 0.695033 7 6 0 -3.259680 2.729581 0.494835 8 6 0 -3.866303 1.883388 -0.427438 9 6 0 -3.110660 1.310766 -1.443245 10 6 0 -1.750252 1.591817 -1.543179 11 6 0 -1.143881 2.436366 -0.621743 12 6 0 -1.898230 3.002967 0.400004 13 1 0 -3.848235 3.171832 1.290024 14 1 0 -4.926215 1.664824 -0.349800 15 1 0 -3.580235 0.644227 -2.157024 16 1 0 -1.164437 1.155854 -2.343700 17 1 0 -0.084153 2.656032 -0.700213 18 1 0 -1.423884 3.658176 1.121061 19 13 0 2.638821 0.760022 0.361666 20 17 0 1.028279 0.406685 1.698606 21 17 0 4.392144 -0.355379 0.703626 22 17 0 -1.411481 -2.059443 -1.776156 23 17 0 1.232892 -3.156022 0.519135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2633166 0.1521362 0.1233934 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2445.8942679883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2445.8732665285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26017 LenP2D= 57199. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.34D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999898 -0.006322 0.011051 -0.006403 Ang= -1.63 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21418752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2662 2289. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2664. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2670 2291. Error on total polarization charges = 0.01939 SCF Done: E(RwB97XD) = -4031.88324384 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77614-101.75146-101.71169-101.71146-101.69371 Alpha occ. eigenvalues -- -101.68710-101.68519 -56.28829 -56.25307 -14.45975 Alpha occ. eigenvalues -- -10.38823 -10.29237 -10.29208 -10.29200 -10.29154 Alpha occ. eigenvalues -- -10.29132 -10.29108 -9.66012 -9.63891 -9.59866 Alpha occ. eigenvalues -- -9.59866 -9.58105 -9.57460 -9.57258 -7.40771 Alpha occ. eigenvalues -- -7.39739 -7.39727 -7.38153 -7.37933 -7.37743 Alpha occ. eigenvalues -- -7.34191 -7.34188 -7.33812 -7.33804 -7.33763 Alpha occ. eigenvalues -- -7.33758 -7.32385 -7.32080 -7.32012 -7.31754 Alpha occ. eigenvalues -- -7.31555 -7.31402 -7.31383 -7.31200 -7.31181 Alpha occ. eigenvalues -- -4.35566 -4.32000 -2.89820 -2.89379 -2.89244 Alpha occ. eigenvalues -- -2.86150 -2.85834 -2.85809 -1.06921 -1.00872 Alpha occ. eigenvalues -- -0.98340 -0.96256 -0.94359 -0.93456 -0.92742 Alpha occ. eigenvalues -- -0.91372 -0.90933 -0.85077 -0.84981 -0.70090 Alpha occ. eigenvalues -- -0.70022 -0.66374 -0.61970 -0.58395 -0.55797 Alpha occ. eigenvalues -- -0.55120 -0.53883 -0.53365 -0.53290 -0.51468 Alpha occ. eigenvalues -- -0.51343 -0.50963 -0.50664 -0.49700 -0.48975 Alpha occ. eigenvalues -- -0.48128 -0.47388 -0.46763 -0.46513 -0.45156 Alpha occ. eigenvalues -- -0.44884 -0.43992 -0.43271 -0.43221 -0.42837 Alpha occ. eigenvalues -- -0.42744 -0.42453 -0.42263 -0.42028 -0.41839 Alpha occ. eigenvalues -- -0.41530 -0.41182 -0.40257 -0.33765 -0.33686 Alpha virt. eigenvalues -- 0.00247 0.01398 0.04887 0.04992 0.05873 Alpha virt. eigenvalues -- 0.07412 0.08157 0.08312 0.08740 0.10154 Alpha virt. eigenvalues -- 0.10884 0.12142 0.12434 0.13846 0.14747 Alpha virt. eigenvalues -- 0.15404 0.15715 0.16909 0.17189 0.18421 Alpha virt. eigenvalues -- 0.18614 0.19106 0.19576 0.19831 0.20753 Alpha virt. eigenvalues -- 0.21395 0.21719 0.22167 0.22701 0.23676 Alpha virt. eigenvalues -- 0.24426 0.25242 0.25272 0.25591 0.26753 Alpha virt. eigenvalues -- 0.28174 0.28424 0.28645 0.28920 0.29489 Alpha virt. eigenvalues -- 0.29663 0.30041 0.30556 0.30924 0.31194 Alpha virt. eigenvalues -- 0.31797 0.32053 0.32860 0.33020 0.33729 Alpha virt. eigenvalues -- 0.34102 0.34865 0.35431 0.36213 0.37593 Alpha virt. eigenvalues -- 0.37674 0.38915 0.39564 0.39612 0.40000 Alpha virt. eigenvalues -- 0.40601 0.40932 0.41228 0.41685 0.41961 Alpha virt. eigenvalues -- 0.42181 0.42562 0.42910 0.43340 0.43937 Alpha virt. eigenvalues -- 0.44738 0.45259 0.46261 0.46719 0.47329 Alpha virt. eigenvalues -- 0.47728 0.48350 0.49029 0.49185 0.49634 Alpha virt. eigenvalues -- 0.50333 0.50400 0.50956 0.51299 0.51540 Alpha virt. eigenvalues -- 0.51763 0.52180 0.52563 0.52899 0.53915 Alpha virt. eigenvalues -- 0.54299 0.54765 0.54876 0.55330 0.56039 Alpha virt. eigenvalues -- 0.56580 0.57104 0.57290 0.57998 0.58361 Alpha virt. eigenvalues -- 0.58815 0.59487 0.59567 0.60051 0.60749 Alpha virt. eigenvalues -- 0.61538 0.61998 0.62190 0.62868 0.63074 Alpha virt. eigenvalues -- 0.64199 0.64962 0.65856 0.66076 0.66672 Alpha virt. eigenvalues -- 0.67222 0.67715 0.68406 0.68709 0.70175 Alpha virt. eigenvalues -- 0.70897 0.71421 0.71926 0.72080 0.73061 Alpha virt. eigenvalues -- 0.73571 0.74467 0.74704 0.76062 0.76179 Alpha virt. eigenvalues -- 0.77628 0.78199 0.78352 0.79618 0.80530 Alpha virt. eigenvalues -- 0.81522 0.82311 0.82908 0.83655 0.83911 Alpha virt. eigenvalues -- 0.84390 0.84970 0.85520 0.85687 0.86693 Alpha virt. eigenvalues -- 0.87376 0.87795 0.88834 0.89403 0.90172 Alpha virt. eigenvalues -- 0.90439 0.91352 0.91765 0.93516 0.94936 Alpha virt. eigenvalues -- 0.95936 0.96369 0.97462 1.00114 1.00496 Alpha virt. eigenvalues -- 1.02007 1.03237 1.03759 1.04391 1.05430 Alpha virt. eigenvalues -- 1.06110 1.06538 1.07307 1.08113 1.08623 Alpha virt. eigenvalues -- 1.09472 1.11221 1.11516 1.12053 1.12706 Alpha virt. eigenvalues -- 1.12841 1.14027 1.15484 1.16127 1.16838 Alpha virt. eigenvalues -- 1.17123 1.17677 1.17810 1.18662 1.18908 Alpha virt. eigenvalues -- 1.19288 1.19570 1.19838 1.20901 1.21624 Alpha virt. eigenvalues -- 1.22824 1.23486 1.25520 1.26433 1.26738 Alpha virt. eigenvalues -- 1.27904 1.28191 1.28663 1.29689 1.30937 Alpha virt. eigenvalues -- 1.31435 1.33302 1.34555 1.34971 1.35916 Alpha virt. eigenvalues -- 1.37718 1.38301 1.39425 1.41354 1.43023 Alpha virt. eigenvalues -- 1.43442 1.45079 1.46870 1.47449 1.48829 Alpha virt. eigenvalues -- 1.51619 1.54705 1.55239 1.57802 1.59852 Alpha virt. eigenvalues -- 1.60989 1.63381 1.65634 1.66512 1.67331 Alpha virt. eigenvalues -- 1.68905 1.69935 1.70729 1.70853 1.73203 Alpha virt. eigenvalues -- 1.76588 1.78270 1.80487 1.81200 1.81585 Alpha virt. eigenvalues -- 1.81913 1.82737 1.83165 1.83663 1.84005 Alpha virt. eigenvalues -- 1.84736 1.85252 1.85821 1.86165 1.86819 Alpha virt. eigenvalues -- 1.87753 1.87985 1.88342 1.88439 1.89089 Alpha virt. eigenvalues -- 1.89980 1.90460 1.90601 1.91468 1.92193 Alpha virt. eigenvalues -- 1.92562 1.94120 1.94629 1.95287 1.95571 Alpha virt. eigenvalues -- 1.96025 1.96765 1.97150 1.97231 1.98536 Alpha virt. eigenvalues -- 1.99112 1.99192 1.99741 2.00997 2.02184 Alpha virt. eigenvalues -- 2.02563 2.03076 2.03670 2.04271 2.05391 Alpha virt. eigenvalues -- 2.05532 2.06652 2.07168 2.08006 2.09520 Alpha virt. eigenvalues -- 2.09817 2.10445 2.10544 2.11971 2.12261 Alpha virt. eigenvalues -- 2.12409 2.12883 2.13373 2.13860 2.14271 Alpha virt. eigenvalues -- 2.14605 2.14682 2.15355 2.15475 2.15723 Alpha virt. eigenvalues -- 2.16364 2.16940 2.17066 2.17101 2.17414 Alpha virt. eigenvalues -- 2.17897 2.18010 2.18560 2.18968 2.19520 Alpha virt. eigenvalues -- 2.19802 2.20431 2.21111 2.22496 2.24469 Alpha virt. eigenvalues -- 2.26141 2.27332 2.28639 2.29998 2.30476 Alpha virt. eigenvalues -- 2.31034 2.31462 2.32086 2.32729 2.33207 Alpha virt. eigenvalues -- 2.33600 2.33799 2.34110 2.35410 2.35658 Alpha virt. eigenvalues -- 2.35882 2.36540 2.36899 2.37327 2.37964 Alpha virt. eigenvalues -- 2.38315 2.38601 2.39370 2.39923 2.40797 Alpha virt. eigenvalues -- 2.41501 2.41705 2.42759 2.44232 2.44769 Alpha virt. eigenvalues -- 2.45356 2.46065 2.46289 2.46938 2.48282 Alpha virt. eigenvalues -- 2.48713 2.49240 2.49997 2.50293 2.51733 Alpha virt. eigenvalues -- 2.52754 2.53780 2.55448 2.57998 2.59237 Alpha virt. eigenvalues -- 2.59633 2.61120 2.62162 2.63659 2.67012 Alpha virt. eigenvalues -- 2.67910 2.69229 2.70350 2.71197 2.71341 Alpha virt. eigenvalues -- 2.73395 2.74706 2.78267 2.78549 2.79276 Alpha virt. eigenvalues -- 2.84139 2.84617 2.84941 2.85098 2.85630 Alpha virt. eigenvalues -- 2.86261 2.88373 2.90144 2.90609 2.90910 Alpha virt. eigenvalues -- 2.91780 2.92151 2.94723 2.95616 2.98155 Alpha virt. eigenvalues -- 2.99075 3.00373 3.00556 3.01846 3.05067 Alpha virt. eigenvalues -- 3.06667 3.07210 3.07268 3.09282 3.11309 Alpha virt. eigenvalues -- 3.13130 3.13396 3.14020 3.14592 3.14767 Alpha virt. eigenvalues -- 3.14960 3.15869 3.16409 3.21214 3.22034 Alpha virt. eigenvalues -- 3.23142 3.23609 3.24343 3.26825 3.27681 Alpha virt. eigenvalues -- 3.29371 3.29926 3.31063 3.32238 3.35187 Alpha virt. eigenvalues -- 3.36457 3.36872 3.38380 3.39475 3.39667 Alpha virt. eigenvalues -- 3.40052 3.40274 3.41319 3.42659 3.44633 Alpha virt. eigenvalues -- 3.49436 3.49617 3.50074 3.50992 3.53497 Alpha virt. eigenvalues -- 3.59245 3.59446 3.63162 3.64315 3.65836 Alpha virt. eigenvalues -- 3.68418 3.69529 3.72148 3.73039 3.76804 Alpha virt. eigenvalues -- 3.77075 3.81462 3.84456 3.84656 3.85305 Alpha virt. eigenvalues -- 3.85837 3.85977 3.86118 3.86530 3.88908 Alpha virt. eigenvalues -- 3.90053 3.91503 3.92115 3.92484 3.95647 Alpha virt. eigenvalues -- 3.96237 3.96721 3.97861 3.98879 4.00564 Alpha virt. eigenvalues -- 4.03749 4.03815 4.03995 4.06830 4.07379 Alpha virt. eigenvalues -- 4.15582 4.18401 4.20118 4.23478 4.24283 Alpha virt. eigenvalues -- 4.25160 4.29697 4.32071 4.32450 4.33281 Alpha virt. eigenvalues -- 4.35414 4.36041 4.40074 4.40288 4.40524 Alpha virt. eigenvalues -- 4.41068 4.41480 4.52270 4.56357 4.56677 Alpha virt. eigenvalues -- 4.57044 4.57211 4.63848 4.68118 4.68480 Alpha virt. eigenvalues -- 4.69073 4.73888 4.74362 4.75533 4.76015 Alpha virt. eigenvalues -- 4.80782 4.84561 4.84599 4.85436 4.86209 Alpha virt. eigenvalues -- 4.86600 4.90239 4.95703 5.07392 5.07814 Alpha virt. eigenvalues -- 5.12085 5.12929 5.14426 5.21589 5.22544 Alpha virt. eigenvalues -- 5.29759 5.30342 5.32734 5.43979 5.44456 Alpha virt. eigenvalues -- 5.52635 5.53315 5.55032 5.62912 5.64146 Alpha virt. eigenvalues -- 5.66726 5.67960 5.68915 5.86231 5.86735 Alpha virt. eigenvalues -- 5.91326 5.98143 6.24982 6.25796 6.31654 Alpha virt. eigenvalues -- 6.88714 7.88278 7.94751 8.08392 8.10622 Alpha virt. eigenvalues -- 8.12252 8.12718 8.13892 8.14411 8.14710 Alpha virt. eigenvalues -- 8.16011 8.16393 8.17442 8.18282 8.18538 Alpha virt. eigenvalues -- 8.19521 8.20218 8.20823 8.21695 8.22614 Alpha virt. eigenvalues -- 8.23490 8.23650 8.24300 8.25152 8.25793 Alpha virt. eigenvalues -- 8.27113 8.28282 8.28601 8.29619 8.30255 Alpha virt. eigenvalues -- 8.31138 8.32146 8.33000 8.34345 8.35936 Alpha virt. eigenvalues -- 8.37486 8.41798 8.46919 9.25419 9.47186 Alpha virt. eigenvalues -- 9.50462 9.52538 9.54655 9.56555 10.81558 Alpha virt. eigenvalues -- 10.82635 10.82796 10.85021 10.85363 10.86323 Alpha virt. eigenvalues -- 10.87120 10.88398 10.88967 10.91012 10.92506 Alpha virt. eigenvalues -- 10.93775 10.96913 11.00317 11.11881 11.16604 Alpha virt. eigenvalues -- 11.22400 11.25101 11.26436 11.26913 11.45047 Alpha virt. eigenvalues -- 22.52238 22.68038 23.27333 23.27355 23.37467 Alpha virt. eigenvalues -- 23.38432 24.23558 24.97014 25.01658 25.02900 Alpha virt. eigenvalues -- 25.08323 25.26666 25.48504 26.72295 32.24920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.966080 -0.000721 0.359329 0.006714 -0.000500 -0.000093 2 Cl -0.000721 16.825632 -0.013715 -0.000000 0.000000 -0.000000 3 Cl 0.359329 -0.013715 16.618332 -0.000006 0.000005 -0.000000 4 Cl 0.006714 -0.000000 -0.000006 16.524294 0.401314 -0.051922 5 C -0.000500 0.000000 0.000005 0.401314 4.782792 0.861074 6 N -0.000093 -0.000000 -0.000000 -0.051922 0.861074 6.267574 7 C -0.000055 0.000069 0.000008 0.001986 -0.001839 -0.000418 8 C -0.000451 -0.000004 -0.000018 -0.004771 0.004055 -0.001933 9 C 0.000042 0.000012 0.000123 0.001750 0.000289 -0.001000 10 C 0.005299 -0.000027 -0.000271 -0.002590 -0.001199 -0.000091 11 C 0.000885 -0.009095 -0.001768 0.002624 0.000096 0.000043 12 C -0.000245 0.001035 -0.000070 -0.004174 -0.000030 0.000017 13 H 0.000003 -0.000000 0.000000 0.000174 -0.000008 -0.000007 14 H -0.000004 -0.000000 0.000000 -0.000291 0.000403 0.001334 15 H 0.000086 0.000000 0.000014 -0.000235 0.000455 0.000510 16 H -0.000393 0.000070 -0.000372 -0.000040 -0.000044 -0.000008 17 H -0.000351 0.009183 -0.000381 0.000020 -0.000001 0.000000 18 H -0.000005 0.000315 0.000004 -0.000212 0.000002 0.000000 19 Al 0.010602 0.467644 0.185364 -0.000262 0.000001 0.000000 20 Cl 0.039166 -0.014854 -0.022067 -0.000863 0.000034 0.000000 21 Cl 0.001099 -0.015403 -0.013964 0.000000 0.000000 0.000000 22 Cl 0.494871 -0.000001 -0.011955 -0.001988 0.001878 -0.000319 23 Cl 0.502333 -0.000008 -0.012201 -0.000098 0.000019 0.000003 7 8 9 10 11 12 1 Al -0.000055 -0.000451 0.000042 0.005299 0.000885 -0.000245 2 Cl 0.000069 -0.000004 0.000012 -0.000027 -0.009095 0.001035 3 Cl 0.000008 -0.000018 0.000123 -0.000271 -0.001768 -0.000070 4 Cl 0.001986 -0.004771 0.001750 -0.002590 0.002624 -0.004174 5 C -0.001839 0.004055 0.000289 -0.001199 0.000096 -0.000030 6 N -0.000418 -0.001933 -0.001000 -0.000091 0.000043 0.000017 7 C 4.958396 0.426218 -0.044080 -0.043567 -0.035647 0.463664 8 C 0.426218 5.075550 0.412662 -0.008292 -0.054250 -0.027390 9 C -0.044080 0.412662 5.003991 0.403086 -0.025955 -0.030199 10 C -0.043567 -0.008292 0.403086 5.098281 0.400358 -0.018288 11 C -0.035647 -0.054250 -0.025955 0.400358 5.021686 0.448197 12 C 0.463664 -0.027390 -0.030199 -0.018288 0.448197 4.948367 13 H 0.447765 -0.042161 0.008398 -0.003272 0.009059 -0.041046 14 H -0.040130 0.454054 -0.048010 0.009694 -0.003585 0.008402 15 H 0.007784 -0.037191 0.447401 -0.044417 0.008421 -0.002774 16 H -0.000835 0.004189 -0.024348 0.424829 -0.029962 0.003600 17 H 0.004165 -0.001633 0.005287 -0.038562 0.426891 -0.031113 18 H -0.036662 0.007786 -0.002759 0.009083 -0.042094 0.444125 19 Al 0.000030 -0.000043 0.000007 -0.000072 0.002698 0.000402 20 Cl -0.000404 0.000144 -0.000406 0.000210 -0.002644 0.001519 21 Cl -0.000000 0.000000 -0.000000 0.000004 -0.000046 0.000001 22 Cl 0.000302 -0.001908 -0.002470 -0.003876 0.001262 -0.000227 23 Cl 0.000002 -0.000001 0.000024 -0.000071 0.000001 -0.000001 13 14 15 16 17 18 1 Al 0.000003 -0.000004 0.000086 -0.000393 -0.000351 -0.000005 2 Cl -0.000000 -0.000000 0.000000 0.000070 0.009183 0.000315 3 Cl 0.000000 0.000000 0.000014 -0.000372 -0.000381 0.000004 4 Cl 0.000174 -0.000291 -0.000235 -0.000040 0.000020 -0.000212 5 C -0.000008 0.000403 0.000455 -0.000044 -0.000001 0.000002 6 N -0.000007 0.001334 0.000510 -0.000008 0.000000 0.000000 7 C 0.447765 -0.040130 0.007784 -0.000835 0.004165 -0.036662 8 C -0.042161 0.454054 -0.037191 0.004189 -0.001633 0.007786 9 C 0.008398 -0.048010 0.447401 -0.024348 0.005287 -0.002759 10 C -0.003272 0.009694 -0.044417 0.424829 -0.038562 0.009083 11 C 0.009059 -0.003585 0.008421 -0.029962 0.426891 -0.042094 12 C -0.041046 0.008402 -0.002774 0.003600 -0.031113 0.444125 13 H 0.488763 -0.004370 -0.000108 0.000035 -0.000138 -0.004360 14 H -0.004370 0.481170 -0.004272 -0.000111 0.000034 -0.000111 15 H -0.000108 -0.004272 0.484257 -0.003010 -0.000130 0.000027 16 H 0.000035 -0.000111 -0.003010 0.471807 -0.002304 -0.000114 17 H -0.000138 0.000034 -0.000130 -0.002304 0.482831 -0.004692 18 H -0.004360 -0.000111 0.000027 -0.000114 -0.004692 0.490835 19 Al -0.000003 0.000000 -0.000002 -0.000044 0.001625 0.000138 20 Cl -0.000001 -0.000000 -0.000002 0.000006 -0.003693 0.000486 21 Cl -0.000000 0.000000 -0.000000 0.000002 0.000021 -0.000000 22 Cl 0.000001 -0.000030 0.002687 -0.000899 0.000004 -0.000001 23 Cl 0.000000 -0.000000 0.000002 -0.000012 0.000002 0.000000 19 20 21 22 23 1 Al 0.010602 0.039166 0.001099 0.494871 0.502333 2 Cl 0.467644 -0.014854 -0.015403 -0.000001 -0.000008 3 Cl 0.185364 -0.022067 -0.013964 -0.011955 -0.012201 4 Cl -0.000262 -0.000863 0.000000 -0.001988 -0.000098 5 C 0.000001 0.000034 0.000000 0.001878 0.000019 6 N 0.000000 0.000000 0.000000 -0.000319 0.000003 7 C 0.000030 -0.000404 -0.000000 0.000302 0.000002 8 C -0.000043 0.000144 0.000000 -0.001908 -0.000001 9 C 0.000007 -0.000406 -0.000000 -0.002470 0.000024 10 C -0.000072 0.000210 0.000004 -0.003876 -0.000071 11 C 0.002698 -0.002644 -0.000046 0.001262 0.000001 12 C 0.000402 0.001519 0.000001 -0.000227 -0.000001 13 H -0.000003 -0.000001 -0.000000 0.000001 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000030 -0.000000 15 H -0.000002 -0.000002 -0.000000 0.002687 0.000002 16 H -0.000044 0.000006 0.000002 -0.000899 -0.000012 17 H 0.001625 -0.003693 0.000021 0.000004 0.000002 18 H 0.000138 0.000486 -0.000000 -0.000001 0.000000 19 Al 10.898862 0.427143 0.470615 -0.000403 0.003354 20 Cl 0.427143 16.861028 -0.015116 -0.000292 -0.008375 21 Cl 0.470615 -0.015116 16.829709 -0.000003 -0.000882 22 Cl -0.000403 -0.000292 -0.000003 16.686338 -0.012025 23 Cl 0.003354 -0.008375 -0.000882 -0.012025 16.671376 Mulliken charges: 1 1 Al 0.616310 2 Cl -0.250133 3 Cl -0.086390 4 Cl 0.128575 5 C -0.048797 6 N -0.074764 7 C -0.106754 8 C -0.204612 9 C -0.103844 10 C -0.186248 11 C -0.117175 12 C -0.163772 13 H 0.141277 14 H 0.145824 15 H 0.140498 16 H 0.157959 17 H 0.152938 18 H 0.138208 19 Al 0.532343 20 Cl -0.261018 21 Cl -0.256037 22 Cl -0.150946 23 Cl -0.143442 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.616310 2 Cl -0.250133 3 Cl -0.086390 4 Cl 0.128575 5 C -0.048797 6 N -0.074764 7 C 0.034523 8 C -0.058788 9 C 0.036654 10 C -0.028289 11 C 0.035763 12 C -0.025565 19 Al 0.532343 20 Cl -0.261018 21 Cl -0.256037 22 Cl -0.150946 23 Cl -0.143442 Electronic spatial extent (au): = 8748.4980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4493 Y= -1.7272 Z= -1.7661 Tot= 2.5109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.4959 YY= -164.6503 ZZ= -150.6659 XY= -12.9607 XZ= -9.2991 YZ= 9.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5586 YY= 5.2871 ZZ= 19.2715 XY= -12.9607 XZ= -9.2991 YZ= 9.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.3547 YYY= -41.2232 ZZZ= 1.1615 XYY= 23.4390 XXY= 42.9125 XXZ= -5.9472 XZZ= 1.9128 YZZ= -16.7188 YYZ= 11.6580 XYZ= -3.6143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7813.3606 YYYY= -3461.6585 ZZZZ= -1437.0917 XXXY= -337.4778 XXXZ= -19.1076 YYYX= -21.9702 YYYZ= 96.1395 ZZZX= -50.8294 ZZZY= 25.7379 XXYY= -1856.2203 XXZZ= -1334.7085 YYZZ= -789.8748 XXYZ= 81.8293 YYXZ= -57.6712 ZZXY= 12.0846 N-N= 2.445873266529D+03 E-N=-1.446470487215D+04 KE= 4.024787840637D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 26017 LenP2D= 57199. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003011901 -0.001218504 0.000064675 2 17 -0.000068163 -0.000017671 0.000091620 3 17 -0.000174485 0.000498760 0.000524424 4 17 -0.003730953 -0.001182790 0.001104633 5 6 -0.012201083 -0.003845596 0.004167215 6 7 0.015733659 0.005021077 -0.005179536 7 6 -0.001741921 0.000105858 -0.000888019 8 6 -0.000750822 -0.000149235 -0.000119571 9 6 -0.001680901 -0.000643798 -0.000096453 10 6 0.001792664 -0.000190172 0.000851057 11 6 0.001100738 -0.000055325 0.000228205 12 6 0.001757209 0.000530986 -0.000078891 13 1 -0.000676367 0.000353084 -0.000813323 14 1 -0.001960299 -0.000371158 -0.000490645 15 1 -0.000752055 -0.000716966 0.000428162 16 1 0.000686514 -0.000268659 0.000715238 17 1 0.002038402 0.000095883 0.000514297 18 1 0.000800376 0.000576031 -0.000451867 19 13 0.000002047 0.001471850 0.000090117 20 17 -0.000743793 0.000759756 -0.001724103 21 17 0.001851111 -0.001086126 0.000175595 22 17 -0.004240453 -0.000055677 0.001417756 23 17 -0.000053327 0.000388391 -0.000530585 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733659 RMS 0.002872427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 DE= -1.62D-04 DEPred=-7.10D-04 R= 2.28D-01 Trust test= 2.28D-01 RLast= 9.10D-01 DXMaxT set to 9.63D-01 ITU= 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 ITU= 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00040 0.00022 0.00065 0.00086 0.00089 Eigenvalues --- 0.00168 0.00203 0.00231 0.00255 0.00289 Eigenvalues --- 0.00493 0.00725 0.00847 0.01583 0.01586 Eigenvalues --- 0.01759 0.02375 0.02759 0.03250 0.03380 Eigenvalues --- 0.04598 0.05353 0.06467 0.06782 0.06792 Eigenvalues --- 0.06882 0.07051 0.07086 0.07105 0.07614 Eigenvalues --- 0.09523 0.09530 0.09562 0.10473 0.12687 Eigenvalues --- 0.12754 0.16363 0.18242 0.20369 0.23094 Eigenvalues --- 0.26765 0.29747 0.29762 0.31011 0.33731 Eigenvalues --- 0.42486 0.43396 0.43551 0.58648 0.58915 Eigenvalues --- 0.64413 0.66089 0.67265 0.67318 0.76265 Eigenvalues --- 0.99245 1.07742 1.21606 1.21694 1.46730 Eigenvalues --- 1.57565 1.57618 2.90346 RFO step: Lambda=-8.36786562D-04 EMin=-3.95044619D-04 Quartic linear search produced a step of -0.29387. Maximum step size ( 0.963) exceeded in Quadratic search. -- Step size scaled by 0.873 B after Tr= -0.003514 0.004318 -0.005168 Rot= 0.999998 -0.000360 0.001684 -0.000238 Ang= -0.20 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.69053 0.00301 0.03226 -0.16212 -0.13016 -2.82069 Y1 5.22336 -0.00122 -0.01135 -0.02469 -0.03184 5.19151 Z1 -1.70109 0.00006 0.00470 0.00897 0.00275 -1.69834 X2 -7.81723 -0.00007 -0.01203 0.02293 0.01417 -7.80306 Y2 -3.24247 -0.00002 -0.00243 -0.02116 -0.02187 -3.26434 Z2 -1.55884 0.00009 0.02894 -0.00995 -0.01481 -1.57365 X3 -4.95385 -0.00017 0.02738 -0.17581 -0.14076 -5.09461 Y3 2.37549 0.00050 -0.03047 0.08048 0.05454 2.43002 Z3 -3.54755 0.00052 0.04678 -0.15353 -0.12734 -3.67489 X4 2.02177 -0.00373 -0.07421 0.33990 0.24614 2.26791 Y4 2.62980 -0.00118 0.00842 0.03219 0.04285 2.67265 Z4 4.12426 0.00110 -0.05330 0.30997 0.26110 4.38537 X5 4.82276 -0.01220 -0.07029 0.34042 0.25342 5.07618 Y5 3.53830 -0.00385 0.01707 -0.08371 -0.06236 3.47594 Z5 3.32109 0.00417 -0.05181 0.14615 0.10881 3.42990 X6 6.81233 0.01573 -0.06741 0.34679 0.26458 7.07691 Y6 4.19518 0.00502 0.02246 -0.16814 -0.13999 4.05519 Z6 2.79760 -0.00518 -0.05761 0.02282 -0.01318 2.78442 X7 3.39077 -0.00174 -0.01548 0.02846 0.00534 3.39612 Y7 -3.83252 0.00011 -0.00722 0.01793 0.01537 -3.81715 Z7 1.76582 -0.00089 0.00291 -0.00674 -0.00030 1.76552 X8 4.87046 -0.00075 0.00512 -0.01831 -0.01647 4.85399 Y8 -2.27003 -0.00015 -0.01580 0.03829 0.02895 -2.24108 Z8 0.25658 -0.00012 0.01682 -0.03145 -0.00506 0.25152 X9 3.81411 -0.00168 0.03085 -0.06970 -0.03567 3.77844 Y9 -1.09377 -0.00064 -0.00437 0.02033 0.02341 -1.07036 Z9 -1.83994 -0.00010 0.01203 -0.01474 0.00407 -1.83587 X10 1.28277 0.00179 0.03574 -0.07311 -0.03202 1.25076 Y10 -1.49413 -0.00019 0.01558 -0.02127 0.00097 -1.49316 Z10 -2.43891 0.00085 -0.00652 0.02341 0.01485 -2.42405 X11 -0.19606 0.00110 0.01541 -0.02486 -0.00845 -0.20450 Y11 -3.05353 -0.00006 0.02328 -0.04327 -0.01511 -3.06864 Z11 -0.93109 0.00023 -0.02064 0.04672 0.01801 -0.91308 X12 0.85665 0.00176 -0.01029 0.02472 0.00891 0.86557 Y12 -4.21844 0.00053 0.01182 -0.02144 -0.00575 -4.22419 Z12 1.17637 -0.00008 -0.01618 0.03316 0.01169 1.18805 X13 4.21269 -0.00068 -0.03539 0.06778 0.01968 4.23236 Y13 -4.74170 0.00035 -0.01615 0.03365 0.02139 -4.72031 Z13 3.40636 -0.00081 0.00641 -0.01809 -0.00598 3.40038 X14 6.84269 -0.00196 0.00144 -0.01519 -0.01872 6.82398 Y14 -1.95886 -0.00037 -0.03171 0.07063 0.04598 -1.91287 Z14 0.72282 -0.00049 0.03104 -0.06143 -0.01394 0.70887 X15 4.96050 -0.00075 0.04738 -0.10793 -0.05401 4.90649 Y15 0.13746 -0.00072 -0.01164 0.03961 0.03679 0.17425 Z15 -3.00751 0.00043 0.02254 -0.03177 0.00224 -3.00527 X16 0.46699 0.00069 0.05560 -0.11317 -0.04712 0.41987 Y16 -0.59695 -0.00027 0.02507 -0.03541 -0.00290 -0.59985 Z16 -4.08883 0.00072 -0.00988 0.03567 0.02158 -4.06725 X17 -2.16779 0.00204 0.01932 -0.02720 -0.00519 -2.17298 Y17 -3.36677 0.00010 0.03633 -0.07299 -0.03239 -3.39916 Z17 -1.39887 0.00051 -0.03588 0.07813 0.02731 -1.37156 X18 -0.29978 0.00080 -0.02643 0.06090 0.02553 -0.27424 Y18 -5.42802 0.00058 0.01805 -0.03592 -0.01539 -5.44341 Z18 2.35655 -0.00045 -0.02753 0.05352 0.01598 2.37254 X19 -7.39054 0.00000 -0.00092 -0.03901 -0.04291 -7.43345 Y19 0.44106 0.00147 -0.00715 0.01759 0.01138 0.45244 Z19 -0.14769 0.00009 0.03976 -0.10220 -0.09230 -0.23999 X20 -4.75355 -0.00074 -0.03478 0.09723 0.04947 -4.70408 Y20 0.92431 0.00076 -0.03249 0.19236 0.16003 1.08434 Z20 2.83632 -0.00172 0.06603 -0.23512 -0.18928 2.64704 X21 -10.66141 0.00185 0.01608 -0.10050 -0.08911 -10.75053 Y21 2.70225 -0.00109 0.01466 -0.08391 -0.07004 2.63221 Z21 0.01604 0.00018 0.01271 -0.03262 -0.05938 -0.04333 X22 1.04474 -0.00424 0.00102 -0.10127 -0.09717 0.94757 Y22 5.43411 -0.00006 0.01824 -0.09346 -0.06849 5.36562 Z22 -2.83231 0.00142 -0.06057 0.17074 0.11205 -2.72026 X23 -4.46850 -0.00005 0.05962 -0.21977 -0.16951 -4.63801 Y23 7.69586 0.00039 -0.04020 0.06303 0.02448 7.72034 Z23 0.71282 -0.00053 0.04925 -0.11293 -0.07888 0.63393 Item Value Threshold Converged? Maximum Force 0.015734 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.264582 0.001800 NO RMS Displacement 0.087643 0.001200 NO Predicted change in Energy=-8.662632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.492643 2.747231 -0.898723 2 17 0 -4.129203 -1.727415 -0.832740 3 17 0 -2.695950 1.285912 -1.944669 4 17 0 1.200127 1.414306 2.320637 5 6 0 2.686200 1.839388 1.815022 6 7 0 3.744939 2.145916 1.473451 7 6 0 1.797147 -2.019946 0.934274 8 6 0 2.568621 -1.185929 0.133099 9 6 0 1.999464 -0.566410 -0.971499 10 6 0 0.661871 -0.790148 -1.282754 11 6 0 -0.108218 -1.623854 -0.483181 12 6 0 0.458039 -2.235347 0.628691 13 1 0 2.239669 -2.497880 1.799404 14 1 0 3.611094 -1.012249 0.375120 15 1 0 2.596401 0.092209 -1.590321 16 1 0 0.222185 -0.317426 -2.152296 17 1 0 -1.149892 -1.798758 -0.725796 18 1 0 -0.145124 -2.880528 1.255492 19 13 0 -3.933611 0.239422 -0.126998 20 17 0 -2.489292 0.573810 1.400752 21 17 0 -5.688934 1.392904 -0.022930 22 17 0 0.501435 2.839366 -1.439499 23 17 0 -2.454328 4.085429 0.335463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.194061 0.000000 3 Cl 2.162731 3.517207 0.000000 4 Cl 4.403632 6.943771 5.778298 0.000000 5 C 5.064714 8.135260 6.588562 1.626270 0.000000 6 N 5.781095 9.073220 7.342220 2.780116 1.153932 7 C 6.075243 6.191085 6.277334 3.751336 4.057166 8 C 5.747023 6.788734 6.175988 3.663238 3.463413 9 C 4.814595 6.239211 5.140532 3.924326 3.744886 10 C 4.159623 4.902588 4.002888 4.258375 4.539668 11 C 4.603878 4.037479 4.159211 4.336309 5.008449 12 C 5.564553 4.841133 5.382294 4.090641 4.793282 13 H 6.980060 6.934286 7.259166 4.081364 4.360221 14 H 6.465639 7.866548 7.102236 3.935221 3.325745 15 H 4.924198 7.008474 5.436862 4.358109 3.828454 16 H 3.728834 4.760659 3.336062 4.895140 5.144204 17 H 4.562171 2.982083 3.659390 5.012696 5.865788 18 H 6.174798 4.643627 5.840117 4.624915 5.532367 19 Al 3.583712 2.098757 2.435338 5.807455 7.081894 20 Cl 3.317327 3.601865 3.426608 3.894154 5.344065 21 Cl 4.495562 3.581194 3.558438 7.276807 8.586052 22 Cl 2.068157 6.531957 3.590499 4.081371 4.045376 23 Cl 2.058841 6.161093 3.618657 4.942758 5.801623 6 7 8 9 10 6 N 0.000000 7 C 4.630228 0.000000 8 C 3.779081 1.390194 0.000000 9 C 4.047366 2.405343 1.388482 0.000000 10 C 5.071730 2.777853 2.407692 1.391436 0.000000 11 C 5.734666 2.407589 2.781555 2.408104 1.388315 12 C 5.541913 1.390320 2.408620 2.778841 2.404947 13 H 4.892538 1.082911 2.146158 3.386175 3.860763 14 H 3.346379 2.149072 1.084199 2.146976 3.390544 15 H 3.863101 3.387269 2.145830 1.083076 2.148385 16 H 5.623512 3.860828 3.388671 2.148254 1.083002 17 H 6.660069 3.389660 3.865308 3.390796 2.147087 18 H 6.359657 2.148534 3.390553 3.861851 3.385797 19 Al 8.071944 6.250810 6.661704 6.046811 4.849148 20 Cl 6.429809 5.031772 5.503282 5.203519 4.357914 21 Cl 9.581448 8.282825 8.652279 7.990630 6.832686 22 Cl 4.414348 5.561168 4.790545 3.749990 3.636438 23 Cl 6.594516 7.463861 7.284105 6.571455 6.008375 11 12 13 14 15 11 C 0.000000 12 C 1.389544 0.000000 13 H 3.389202 2.147952 0.000000 14 H 3.865749 3.391463 2.473154 0.000000 15 H 3.389040 3.861882 4.280894 2.472324 0.000000 16 H 2.145195 3.386434 4.943738 4.284310 2.473968 17 H 1.083761 2.147252 4.284219 4.949505 4.284609 18 H 2.145595 1.083025 2.475782 4.286571 4.944874 19 Al 4.269929 5.097268 7.022338 7.664291 6.693582 20 Cl 3.748125 4.144177 5.653076 6.386095 5.919690 21 Cl 6.360586 7.167572 9.017862 9.614245 8.532016 22 Cl 4.605057 5.480147 6.480598 5.272358 3.458107 23 Cl 6.226582 6.965636 8.216854 7.923208 6.720440 16 17 18 19 20 16 H 0.000000 17 H 2.472213 0.000000 18 H 4.279886 2.470888 0.000000 19 Al 4.656452 3.501690 5.098824 0.000000 20 Cl 4.557473 3.456194 4.177161 2.128824 0.000000 21 Cl 6.511586 5.593177 7.115505 2.102976 3.596595 22 Cl 3.248292 4.974781 6.355959 5.305846 4.705765 23 Cl 5.721696 6.119762 7.396178 4.146555 3.669814 21 22 23 21 Cl 0.000000 22 Cl 6.513032 0.000000 23 Cl 4.223839 3.666019 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.527920 -1.828608 -0.875614 2 17 0 2.856562 2.766772 -0.213664 3 17 0 1.813869 -0.270685 -1.648024 4 17 0 -2.762991 -0.753839 1.845922 5 6 0 -4.109807 -1.233507 1.070836 6 7 0 -5.072432 -1.579616 0.536870 7 6 0 -3.296054 2.695809 0.471771 8 6 0 -3.865468 1.854862 -0.477553 9 6 0 -3.075832 1.306480 -1.479368 10 6 0 -1.718896 1.608407 -1.539845 11 6 0 -1.150541 2.449034 -0.592354 12 6 0 -1.938168 2.989279 0.416909 13 1 0 -3.910907 3.118205 1.256776 14 1 0 -4.922955 1.620264 -0.430951 15 1 0 -3.515873 0.642484 -2.213211 16 1 0 -1.106339 1.191237 -2.329551 17 1 0 -0.093802 2.684837 -0.639650 18 1 0 -1.492671 3.639875 1.159337 19 13 0 2.649340 0.767522 0.390355 20 17 0 0.978161 0.304187 1.625011 21 17 0 4.420175 -0.299744 0.774539 22 17 0 -1.330447 -2.000089 -1.766871 23 17 0 1.329013 -3.162346 0.472801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2650424 0.1481471 0.1208972 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2436.1539904059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2436.1334074333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25926 LenP2D= 56949. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.26D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999917 -0.008069 0.009305 -0.003879 Ang= -1.48 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22146267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2700. Iteration 1 A*A^-1 deviation from orthogonality is 6.46D-15 for 2715 2330. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2700. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2701 2363. Error on total polarization charges = 0.01948 SCF Done: E(RwB97XD) = -4031.88418070 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77600-101.75014-101.71046-101.70933-101.69670 Alpha occ. eigenvalues -- -101.68758-101.68566 -56.28727 -56.25389 -14.46293 Alpha occ. eigenvalues -- -10.39197 -10.29160 -10.29137 -10.29123 -10.29078 Alpha occ. eigenvalues -- -10.29056 -10.29036 -9.65967 -9.63758 -9.59746 Alpha occ. eigenvalues -- -9.59658 -9.58398 -9.57507 -9.57309 -7.40735 Alpha occ. eigenvalues -- -7.39690 -7.39682 -7.38015 -7.37806 -7.37608 Alpha occ. eigenvalues -- -7.34071 -7.33979 -7.33692 -7.33640 -7.33593 Alpha occ. eigenvalues -- -7.33557 -7.32673 -7.32385 -7.32301 -7.31801 Alpha occ. eigenvalues -- -7.31606 -7.31448 -7.31429 -7.31250 -7.31231 Alpha occ. eigenvalues -- -4.35444 -4.32081 -2.89693 -2.89260 -2.89127 Alpha occ. eigenvalues -- -2.86229 -2.85918 -2.85889 -1.06505 -1.00530 Alpha occ. eigenvalues -- -0.98231 -0.96279 -0.94210 -0.93331 -0.92867 Alpha occ. eigenvalues -- -0.91524 -0.90991 -0.85063 -0.84991 -0.70072 Alpha occ. eigenvalues -- -0.70017 -0.66237 -0.61980 -0.58188 -0.55919 Alpha occ. eigenvalues -- -0.55093 -0.53877 -0.53041 -0.52939 -0.51401 Alpha occ. eigenvalues -- -0.51274 -0.50944 -0.50655 -0.49733 -0.49049 Alpha occ. eigenvalues -- -0.48066 -0.47504 -0.46759 -0.46552 -0.45140 Alpha occ. eigenvalues -- -0.44758 -0.43912 -0.43284 -0.43176 -0.42887 Alpha occ. eigenvalues -- -0.42708 -0.42428 -0.42271 -0.41919 -0.41751 Alpha occ. eigenvalues -- -0.41601 -0.41221 -0.40337 -0.33730 -0.33673 Alpha virt. eigenvalues -- 0.00505 0.01700 0.04925 0.05046 0.05822 Alpha virt. eigenvalues -- 0.07157 0.07915 0.07980 0.08526 0.10227 Alpha virt. eigenvalues -- 0.10890 0.12137 0.12456 0.13690 0.14674 Alpha virt. eigenvalues -- 0.15423 0.15775 0.16876 0.17198 0.18397 Alpha virt. eigenvalues -- 0.18707 0.18980 0.19700 0.19880 0.20793 Alpha virt. eigenvalues -- 0.21389 0.21806 0.22164 0.22696 0.23791 Alpha virt. eigenvalues -- 0.24503 0.24967 0.25339 0.25695 0.26730 Alpha virt. eigenvalues -- 0.28217 0.28280 0.28662 0.28884 0.29562 Alpha virt. eigenvalues -- 0.29761 0.30058 0.30594 0.30909 0.31231 Alpha virt. eigenvalues -- 0.31886 0.32249 0.32852 0.33223 0.33856 Alpha virt. eigenvalues -- 0.34210 0.34935 0.35827 0.36277 0.37444 Alpha virt. eigenvalues -- 0.37617 0.38849 0.39335 0.39649 0.39953 Alpha virt. eigenvalues -- 0.40613 0.41109 0.41323 0.41797 0.41952 Alpha virt. eigenvalues -- 0.42156 0.42522 0.42804 0.43472 0.43875 Alpha virt. eigenvalues -- 0.44689 0.44818 0.46242 0.46513 0.47067 Alpha virt. eigenvalues -- 0.47753 0.48100 0.48995 0.49286 0.49646 Alpha virt. eigenvalues -- 0.50070 0.50177 0.50680 0.51091 0.51594 Alpha virt. eigenvalues -- 0.51768 0.52032 0.52422 0.52959 0.53829 Alpha virt. eigenvalues -- 0.54391 0.54773 0.55189 0.55478 0.55855 Alpha virt. eigenvalues -- 0.56626 0.57071 0.57265 0.57859 0.58541 Alpha virt. eigenvalues -- 0.59090 0.59399 0.59658 0.59939 0.60849 Alpha virt. eigenvalues -- 0.61786 0.61872 0.62135 0.62827 0.62981 Alpha virt. eigenvalues -- 0.64290 0.65077 0.65510 0.66033 0.66523 Alpha virt. eigenvalues -- 0.66922 0.67956 0.68082 0.68655 0.70279 Alpha virt. eigenvalues -- 0.70350 0.70974 0.71673 0.72080 0.72726 Alpha virt. eigenvalues -- 0.73620 0.74505 0.74897 0.76064 0.76185 Alpha virt. eigenvalues -- 0.77786 0.78064 0.78287 0.79462 0.80499 Alpha virt. eigenvalues -- 0.81279 0.82329 0.82941 0.83580 0.84048 Alpha virt. eigenvalues -- 0.84349 0.85061 0.85655 0.85768 0.86845 Alpha virt. eigenvalues -- 0.87390 0.87842 0.88819 0.89381 0.89642 Alpha virt. eigenvalues -- 0.90535 0.91056 0.91661 0.93547 0.94568 Alpha virt. eigenvalues -- 0.95651 0.96215 0.97451 0.99986 1.00553 Alpha virt. eigenvalues -- 1.01497 1.02948 1.04121 1.04744 1.05413 Alpha virt. eigenvalues -- 1.06130 1.06462 1.07264 1.08158 1.08594 Alpha virt. eigenvalues -- 1.09372 1.10977 1.11430 1.11936 1.12542 Alpha virt. eigenvalues -- 1.13109 1.14110 1.15133 1.16072 1.16914 Alpha virt. eigenvalues -- 1.17172 1.17351 1.17793 1.18193 1.18850 Alpha virt. eigenvalues -- 1.19128 1.19386 1.19565 1.20581 1.21763 Alpha virt. eigenvalues -- 1.22945 1.23589 1.25375 1.26409 1.26942 Alpha virt. eigenvalues -- 1.28059 1.28425 1.28785 1.29907 1.30969 Alpha virt. eigenvalues -- 1.31610 1.33304 1.34379 1.34945 1.36216 Alpha virt. eigenvalues -- 1.37800 1.38510 1.39433 1.41459 1.43136 Alpha virt. eigenvalues -- 1.43508 1.45144 1.46407 1.47164 1.48843 Alpha virt. eigenvalues -- 1.51995 1.55113 1.55261 1.57894 1.59865 Alpha virt. eigenvalues -- 1.60745 1.63061 1.65596 1.66652 1.67254 Alpha virt. eigenvalues -- 1.68776 1.69266 1.70626 1.71208 1.73302 Alpha virt. eigenvalues -- 1.76774 1.78291 1.80092 1.81015 1.81592 Alpha virt. eigenvalues -- 1.82022 1.82606 1.82951 1.83358 1.84085 Alpha virt. eigenvalues -- 1.85121 1.85244 1.85914 1.86274 1.86718 Alpha virt. eigenvalues -- 1.87356 1.87705 1.88269 1.88503 1.88855 Alpha virt. eigenvalues -- 1.89530 1.90426 1.90549 1.91455 1.91917 Alpha virt. eigenvalues -- 1.92873 1.94114 1.94692 1.95182 1.95369 Alpha virt. eigenvalues -- 1.95805 1.96704 1.96947 1.97685 1.98559 Alpha virt. eigenvalues -- 1.99099 1.99248 2.00040 2.01358 2.02036 Alpha virt. eigenvalues -- 2.02415 2.02996 2.03500 2.04310 2.05507 Alpha virt. eigenvalues -- 2.05630 2.06827 2.07153 2.07923 2.09567 Alpha virt. eigenvalues -- 2.09807 2.10260 2.10545 2.11945 2.12269 Alpha virt. eigenvalues -- 2.12573 2.12837 2.13123 2.13834 2.14233 Alpha virt. eigenvalues -- 2.14484 2.14785 2.15300 2.15420 2.15710 Alpha virt. eigenvalues -- 2.16218 2.16842 2.16974 2.17055 2.17292 Alpha virt. eigenvalues -- 2.17790 2.18116 2.18304 2.18565 2.19607 Alpha virt. eigenvalues -- 2.19994 2.20939 2.21733 2.23041 2.24373 Alpha virt. eigenvalues -- 2.26309 2.27424 2.28529 2.29930 2.30624 Alpha virt. eigenvalues -- 2.31222 2.31408 2.31939 2.32110 2.32641 Alpha virt. eigenvalues -- 2.33294 2.33640 2.33849 2.35158 2.35498 Alpha virt. eigenvalues -- 2.35680 2.36236 2.36632 2.36948 2.37841 Alpha virt. eigenvalues -- 2.37922 2.38757 2.39621 2.39848 2.40829 Alpha virt. eigenvalues -- 2.41640 2.41746 2.43023 2.43984 2.44763 Alpha virt. eigenvalues -- 2.45395 2.46155 2.46285 2.47031 2.48352 Alpha virt. eigenvalues -- 2.48739 2.49293 2.49709 2.50131 2.51679 Alpha virt. eigenvalues -- 2.52746 2.54030 2.54830 2.57699 2.59178 Alpha virt. eigenvalues -- 2.59684 2.60671 2.61261 2.63233 2.66841 Alpha virt. eigenvalues -- 2.67804 2.69322 2.70376 2.71188 2.71367 Alpha virt. eigenvalues -- 2.73378 2.74918 2.78305 2.78624 2.79355 Alpha virt. eigenvalues -- 2.83961 2.84515 2.84648 2.85104 2.85636 Alpha virt. eigenvalues -- 2.86352 2.88548 2.90148 2.90703 2.90898 Alpha virt. eigenvalues -- 2.91846 2.92320 2.94787 2.95677 2.97350 Alpha virt. eigenvalues -- 2.98242 3.00060 3.00369 3.01765 3.04536 Alpha virt. eigenvalues -- 3.05511 3.05698 3.06244 3.09196 3.11455 Alpha virt. eigenvalues -- 3.13312 3.13358 3.13931 3.14671 3.14821 Alpha virt. eigenvalues -- 3.15031 3.16038 3.16417 3.21036 3.22103 Alpha virt. eigenvalues -- 3.22900 3.23537 3.24133 3.27008 3.27869 Alpha virt. eigenvalues -- 3.28955 3.29897 3.30989 3.32319 3.34921 Alpha virt. eigenvalues -- 3.36112 3.36685 3.38929 3.39435 3.39758 Alpha virt. eigenvalues -- 3.40188 3.40442 3.41487 3.42682 3.44967 Alpha virt. eigenvalues -- 3.49521 3.49683 3.50187 3.51138 3.53402 Alpha virt. eigenvalues -- 3.59502 3.59599 3.63397 3.64515 3.65939 Alpha virt. eigenvalues -- 3.68693 3.69634 3.70881 3.71858 3.76998 Alpha virt. eigenvalues -- 3.77553 3.82084 3.84595 3.84850 3.85459 Alpha virt. eigenvalues -- 3.86038 3.86261 3.86407 3.86743 3.89088 Alpha virt. eigenvalues -- 3.89752 3.91442 3.92234 3.92284 3.95320 Alpha virt. eigenvalues -- 3.96411 3.96823 3.97821 3.98517 4.00466 Alpha virt. eigenvalues -- 4.03461 4.03480 4.03985 4.06981 4.07562 Alpha virt. eigenvalues -- 4.15759 4.18609 4.20262 4.23629 4.24464 Alpha virt. eigenvalues -- 4.25277 4.29841 4.32276 4.32605 4.33554 Alpha virt. eigenvalues -- 4.35734 4.36324 4.40312 4.40597 4.40696 Alpha virt. eigenvalues -- 4.41306 4.41687 4.48697 4.55084 4.55512 Alpha virt. eigenvalues -- 4.57262 4.57417 4.64026 4.67357 4.67674 Alpha virt. eigenvalues -- 4.68824 4.74115 4.74639 4.75656 4.76279 Alpha virt. eigenvalues -- 4.80624 4.84823 4.85013 4.85727 4.86520 Alpha virt. eigenvalues -- 4.86743 4.90677 4.96106 5.07689 5.08182 Alpha virt. eigenvalues -- 5.10867 5.11938 5.14779 5.21943 5.22893 Alpha virt. eigenvalues -- 5.30171 5.30833 5.32897 5.44251 5.44918 Alpha virt. eigenvalues -- 5.51185 5.53195 5.55457 5.63281 5.64089 Alpha virt. eigenvalues -- 5.64497 5.66041 5.68484 5.86769 5.87234 Alpha virt. eigenvalues -- 5.91669 5.93179 6.25683 6.26387 6.32052 Alpha virt. eigenvalues -- 6.89234 7.88069 7.94271 8.07987 8.10058 Alpha virt. eigenvalues -- 8.12422 8.12853 8.13761 8.14565 8.14717 Alpha virt. eigenvalues -- 8.16113 8.16362 8.17546 8.18330 8.18707 Alpha virt. eigenvalues -- 8.19570 8.20271 8.21152 8.21317 8.22172 Alpha virt. eigenvalues -- 8.23465 8.23505 8.24117 8.25286 8.25942 Alpha virt. eigenvalues -- 8.27204 8.28330 8.28803 8.29647 8.30350 Alpha virt. eigenvalues -- 8.31282 8.32202 8.33083 8.34378 8.35830 Alpha virt. eigenvalues -- 8.37753 8.41806 8.45212 9.25890 9.47031 Alpha virt. eigenvalues -- 9.50839 9.52454 9.54917 9.56479 10.81687 Alpha virt. eigenvalues -- 10.82746 10.82898 10.83822 10.84971 10.85981 Alpha virt. eigenvalues -- 10.86202 10.88468 10.88983 10.91179 10.92959 Alpha virt. eigenvalues -- 10.93579 10.96706 11.00775 11.11383 11.16548 Alpha virt. eigenvalues -- 11.22382 11.24830 11.26577 11.27102 11.44095 Alpha virt. eigenvalues -- 22.49395 22.66682 23.27941 23.28184 23.38354 Alpha virt. eigenvalues -- 23.39301 24.24723 24.97330 25.01470 25.03639 Alpha virt. eigenvalues -- 25.09529 25.27701 25.48901 26.60010 32.22516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.961582 -0.000817 0.355485 0.004037 -0.000424 -0.000053 2 Cl -0.000817 16.822609 -0.013170 -0.000000 0.000000 -0.000000 3 Cl 0.355485 -0.013170 16.623851 -0.000002 0.000003 -0.000000 4 Cl 0.004037 -0.000000 -0.000002 16.515172 0.402404 -0.050076 5 C -0.000424 0.000000 0.000003 0.402404 4.778944 0.849866 6 N -0.000053 -0.000000 -0.000000 -0.050076 0.849866 6.298170 7 C -0.000116 0.000065 0.000005 0.000982 -0.001853 -0.000400 8 C -0.000282 -0.000004 -0.000011 -0.003171 0.004443 -0.002306 9 C -0.000244 0.000013 0.000056 0.000280 -0.000002 -0.001019 10 C 0.005273 0.000094 -0.000359 -0.001057 -0.001023 -0.000112 11 C 0.000543 -0.009166 -0.001465 0.001761 0.000119 0.000045 12 C -0.000117 0.001013 -0.000060 -0.002794 -0.000064 0.000007 13 H 0.000001 -0.000000 0.000000 0.000168 0.000009 -0.000007 14 H -0.000003 -0.000000 0.000000 -0.000286 0.000194 0.001626 15 H 0.000068 0.000000 0.000009 -0.000263 0.000432 0.000581 16 H -0.000295 0.000085 0.000063 -0.000003 -0.000034 -0.000007 17 H -0.000332 0.009049 -0.000238 0.000012 -0.000001 0.000000 18 H -0.000001 0.000308 0.000002 -0.000178 0.000002 0.000000 19 Al 0.011558 0.468316 0.187500 -0.000152 -0.000001 -0.000000 20 Cl 0.053911 -0.014337 -0.024996 -0.000659 -0.000007 0.000000 21 Cl 0.000843 -0.015576 -0.014129 0.000000 0.000000 0.000000 22 Cl 0.493999 -0.000001 -0.011772 -0.001319 0.001602 -0.000221 23 Cl 0.500129 -0.000009 -0.012042 -0.000026 0.000003 0.000001 7 8 9 10 11 12 1 Al -0.000116 -0.000282 -0.000244 0.005273 0.000543 -0.000117 2 Cl 0.000065 -0.000004 0.000013 0.000094 -0.009166 0.001013 3 Cl 0.000005 -0.000011 0.000056 -0.000359 -0.001465 -0.000060 4 Cl 0.000982 -0.003171 0.000280 -0.001057 0.001761 -0.002794 5 C -0.001853 0.004443 -0.000002 -0.001023 0.000119 -0.000064 6 N -0.000400 -0.002306 -0.001019 -0.000112 0.000045 0.000007 7 C 4.960206 0.424955 -0.044210 -0.043068 -0.035451 0.463905 8 C 0.424955 5.078223 0.415201 -0.008555 -0.054348 -0.027764 9 C -0.044210 0.415201 4.993828 0.407410 -0.027722 -0.028868 10 C -0.043068 -0.008555 0.407410 5.094739 0.400083 -0.018393 11 C -0.035451 -0.054348 -0.027722 0.400083 5.028183 0.445383 12 C 0.463905 -0.027764 -0.028868 -0.018393 0.445383 4.949294 13 H 0.447900 -0.042181 0.008369 -0.003267 0.009017 -0.040957 14 H -0.039599 0.453519 -0.047885 0.009552 -0.003550 0.008213 15 H 0.007690 -0.036348 0.445987 -0.043943 0.008295 -0.002705 16 H -0.000843 0.004158 -0.024866 0.424819 -0.029144 0.003647 17 H 0.004363 -0.001732 0.005391 -0.038799 0.429546 -0.033422 18 H -0.036701 0.007797 -0.002680 0.008935 -0.041657 0.443969 19 Al 0.000057 -0.000060 0.000025 0.000023 0.002572 0.000350 20 Cl -0.000252 0.000107 -0.000405 0.000437 -0.003525 0.001717 21 Cl -0.000000 0.000000 -0.000000 0.000003 -0.000044 0.000001 22 Cl 0.000270 -0.001824 -0.002741 -0.004014 0.001309 -0.000206 23 Cl 0.000002 -0.000001 0.000024 -0.000072 0.000006 -0.000002 13 14 15 16 17 18 1 Al 0.000001 -0.000003 0.000068 -0.000295 -0.000332 -0.000001 2 Cl -0.000000 -0.000000 0.000000 0.000085 0.009049 0.000308 3 Cl 0.000000 0.000000 0.000009 0.000063 -0.000238 0.000002 4 Cl 0.000168 -0.000286 -0.000263 -0.000003 0.000012 -0.000178 5 C 0.000009 0.000194 0.000432 -0.000034 -0.000001 0.000002 6 N -0.000007 0.001626 0.000581 -0.000007 0.000000 0.000000 7 C 0.447900 -0.039599 0.007690 -0.000843 0.004363 -0.036701 8 C -0.042181 0.453519 -0.036348 0.004158 -0.001732 0.007797 9 C 0.008369 -0.047885 0.445987 -0.024866 0.005391 -0.002680 10 C -0.003267 0.009552 -0.043943 0.424819 -0.038799 0.008935 11 C 0.009017 -0.003550 0.008295 -0.029144 0.429546 -0.041657 12 C -0.040957 0.008213 -0.002705 0.003647 -0.033422 0.443969 13 H 0.488575 -0.004294 -0.000109 0.000035 -0.000139 -0.004377 14 H -0.004294 0.480289 -0.004207 -0.000111 0.000035 -0.000113 15 H -0.000109 -0.004207 0.484296 -0.003001 -0.000134 0.000028 16 H 0.000035 -0.000111 -0.003001 0.472295 -0.002351 -0.000118 17 H -0.000139 0.000035 -0.000134 -0.002351 0.481498 -0.004701 18 H -0.004377 -0.000113 0.000028 -0.000118 -0.004701 0.490511 19 Al -0.000002 0.000000 -0.000001 -0.000025 0.001414 0.000115 20 Cl 0.000003 -0.000001 -0.000000 -0.000028 -0.003700 0.000323 21 Cl -0.000000 0.000000 -0.000000 0.000002 0.000023 -0.000000 22 Cl 0.000001 -0.000028 0.002740 -0.001185 0.000019 -0.000001 23 Cl 0.000000 -0.000000 0.000002 -0.000013 0.000002 -0.000000 19 20 21 22 23 1 Al 0.011558 0.053911 0.000843 0.493999 0.500129 2 Cl 0.468316 -0.014337 -0.015576 -0.000001 -0.000009 3 Cl 0.187500 -0.024996 -0.014129 -0.011772 -0.012042 4 Cl -0.000152 -0.000659 0.000000 -0.001319 -0.000026 5 C -0.000001 -0.000007 0.000000 0.001602 0.000003 6 N -0.000000 0.000000 0.000000 -0.000221 0.000001 7 C 0.000057 -0.000252 -0.000000 0.000270 0.000002 8 C -0.000060 0.000107 0.000000 -0.001824 -0.000001 9 C 0.000025 -0.000405 -0.000000 -0.002741 0.000024 10 C 0.000023 0.000437 0.000003 -0.004014 -0.000072 11 C 0.002572 -0.003525 -0.000044 0.001309 0.000006 12 C 0.000350 0.001717 0.000001 -0.000206 -0.000002 13 H -0.000002 0.000003 -0.000000 0.000001 0.000000 14 H 0.000000 -0.000001 0.000000 -0.000028 -0.000000 15 H -0.000001 -0.000000 -0.000000 0.002740 0.000002 16 H -0.000025 -0.000028 0.000002 -0.001185 -0.000013 17 H 0.001414 -0.003700 0.000023 0.000019 0.000002 18 H 0.000115 0.000323 -0.000000 -0.000001 -0.000000 19 Al 10.900169 0.416779 0.472356 -0.000549 0.003303 20 Cl 0.416779 16.856102 -0.014781 -0.000553 -0.011031 21 Cl 0.472356 -0.014781 16.824959 -0.000003 -0.000882 22 Cl -0.000549 -0.000553 -0.000003 16.690199 -0.012134 23 Cl 0.003303 -0.011031 -0.000882 -0.012134 16.682884 Mulliken charges: 1 1 Al 0.615253 2 Cl -0.248473 3 Cl -0.088731 4 Cl 0.135170 5 C -0.034611 6 N -0.096097 7 C -0.107906 8 C -0.209818 9 C -0.095942 10 C -0.188707 11 C -0.120790 12 C -0.162146 13 H 0.141257 14 H 0.146649 15 H 0.140584 16 H 0.156922 17 H 0.154198 18 H 0.138538 19 Al 0.536255 20 Cl -0.255103 21 Cl -0.252770 22 Cl -0.153587 23 Cl -0.150144 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.615253 2 Cl -0.248473 3 Cl -0.088731 4 Cl 0.135170 5 C -0.034611 6 N -0.096097 7 C 0.033351 8 C -0.063169 9 C 0.044642 10 C -0.031786 11 C 0.033408 12 C -0.023608 19 Al 0.536255 20 Cl -0.255103 21 Cl -0.252770 22 Cl -0.153587 23 Cl -0.150144 Electronic spatial extent (au): = 8890.0168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6830 Y= -1.5599 Z= -1.3446 Tot= 2.1697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6793 YY= -165.3260 ZZ= -149.8781 XY= -12.2250 XZ= -11.1956 YZ= 8.1390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7182 YY= 4.6351 ZZ= 20.0830 XY= -12.2250 XZ= -11.1956 YZ= 8.1390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.2802 YYY= -39.7571 ZZZ= 3.4842 XYY= 21.7514 XXY= 41.9396 XXZ= 0.0197 XZZ= 1.2165 YZZ= -16.3495 YYZ= 13.0294 XYZ= -0.9804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8110.8354 YYYY= -3451.5986 ZZZZ= -1422.7997 XXXY= -346.9183 XXXZ= -71.1080 YYYX= -15.1781 YYYZ= 89.2951 ZZZX= -55.6695 ZZZY= 24.7430 XXYY= -1887.0111 XXZZ= -1358.9310 YYZZ= -784.7834 XXYZ= 64.4812 YYXZ= -64.9166 ZZXY= 15.9473 N-N= 2.436133407433D+03 E-N=-1.444524998138D+04 KE= 4.024728503834D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25926 LenP2D= 56949. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002004999 -0.002258128 0.001654184 2 17 0.000074997 0.000056477 0.000323783 3 17 -0.000341157 0.000596589 0.000410174 4 17 0.003853859 0.001087552 -0.001162187 5 6 0.005092344 0.001500416 -0.000918324 6 7 -0.009109667 -0.002670567 0.002202878 7 6 -0.001102349 0.000062095 -0.000503579 8 6 -0.000254238 -0.000042479 0.000242881 9 6 -0.001250994 -0.000422529 -0.000379194 10 6 0.001406727 -0.000174877 0.000414014 11 6 0.000533398 0.000009038 -0.000002326 12 6 0.001326911 0.000143200 0.000143947 13 1 -0.000375303 0.000161248 -0.000399087 14 1 -0.001434239 -0.000327575 -0.000357109 15 1 -0.000444923 -0.000499823 0.000248374 16 1 0.000423677 -0.000215898 0.000453132 17 1 0.001224499 -0.000001724 0.000258453 18 1 0.000517521 0.000296608 -0.000269722 19 13 0.000896266 0.001446553 -0.000859859 20 17 -0.000288512 0.000769245 -0.002251972 21 17 0.001303549 -0.000720595 0.000517028 22 17 -0.004049875 0.000030637 0.001320293 23 17 -0.000007491 0.001174536 -0.001085781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109667 RMS 0.001701961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 39 DE= -9.37D-04 DEPred=-8.66D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 1.6198D+00 2.1841D+00 Trust test= 1.08D+00 RLast= 7.28D-01 DXMaxT set to 1.62D+00 ITU= 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 ITU= 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00039 0.00022 0.00065 0.00085 0.00089 Eigenvalues --- 0.00168 0.00203 0.00231 0.00255 0.00288 Eigenvalues --- 0.00492 0.00725 0.00842 0.01583 0.01586 Eigenvalues --- 0.01755 0.02375 0.02759 0.03250 0.03381 Eigenvalues --- 0.04600 0.05353 0.06465 0.06782 0.06792 Eigenvalues --- 0.06875 0.07052 0.07087 0.07105 0.07613 Eigenvalues --- 0.09520 0.09529 0.09561 0.10466 0.12688 Eigenvalues --- 0.12755 0.16362 0.18242 0.20362 0.23090 Eigenvalues --- 0.26745 0.29747 0.29762 0.31021 0.33737 Eigenvalues --- 0.42490 0.43421 0.43555 0.58514 0.58898 Eigenvalues --- 0.64413 0.66085 0.67265 0.67318 0.76259 Eigenvalues --- 0.99245 1.07742 1.21608 1.21698 1.46730 Eigenvalues --- 1.57565 1.57618 2.90350 RFO step: Lambda=-4.29494120D-03 EMin=-3.94043697D-04 Quartic linear search produced a step of 0.84352. B after Tr= 0.011251 0.004798 -0.009489 Rot= 0.999996 -0.001094 0.002582 0.000798 Ang= -0.33 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.82069 0.00200 -0.10979 -0.08036 -0.16254 -2.98322 Y1 5.19151 -0.00226 -0.02686 -0.05707 -0.07086 5.12065 Z1 -1.69834 0.00165 0.00232 0.10966 0.09817 -1.60017 X2 -7.80306 0.00007 0.01195 0.09438 0.12078 -7.68228 Y2 -3.26434 0.00006 -0.01845 -0.01420 -0.01199 -3.27633 Z2 -1.57365 0.00032 -0.01250 -0.02597 -0.09489 -1.66854 X3 -5.09461 -0.00034 -0.11873 -0.17024 -0.25319 -5.34780 Y3 2.43002 0.00060 0.04600 0.14225 0.21024 2.64026 Z3 -3.67489 0.00041 -0.10741 -0.14444 -0.28333 -3.95822 X4 2.26791 0.00385 0.20762 0.25994 0.45910 2.72701 Y4 2.67265 0.00109 0.03615 -0.09913 -0.07265 2.60000 Z4 4.38537 -0.00116 0.22025 0.00732 0.23784 4.62321 X5 5.07618 0.00509 0.21377 0.21399 0.42532 5.50151 Y5 3.47594 0.00150 -0.05260 -0.04246 -0.10712 3.36882 Z5 3.42990 -0.00092 0.09178 0.15349 0.27155 3.70144 X6 7.07691 -0.00911 0.22318 0.16933 0.39399 7.47090 Y6 4.05519 -0.00267 -0.11808 0.02052 -0.11149 3.94370 Z6 2.78442 0.00220 -0.01112 0.31666 0.34324 3.12766 X7 3.39612 -0.00110 0.00451 0.05459 0.05525 3.45137 Y7 -3.81715 0.00006 0.01297 0.03721 0.04562 -3.77152 Z7 1.76552 -0.00050 -0.00025 -0.01221 -0.01240 1.75313 X8 4.85399 -0.00025 -0.01389 -0.04221 -0.04920 4.80479 Y8 -2.24108 -0.00004 0.02442 0.07382 0.09499 -2.14609 Z8 0.25152 0.00024 -0.00427 -0.07915 -0.07284 0.17868 X9 3.77844 -0.00125 -0.03009 -0.15130 -0.16204 3.61640 Y9 -1.07036 -0.00042 0.01975 0.01677 0.03970 -1.03066 Z9 -1.83587 -0.00038 0.00343 -0.06335 -0.05308 -1.88895 X10 1.25076 0.00141 -0.02701 -0.16511 -0.17102 1.07973 Y10 -1.49316 -0.00017 0.00082 -0.07228 -0.06313 -1.55629 Z10 -2.42405 0.00041 0.01253 0.02106 0.02617 -2.39788 X11 -0.20450 0.00053 -0.00712 -0.07155 -0.06831 -0.27281 Y11 -3.06864 0.00001 -0.01275 -0.10306 -0.10878 -3.17742 Z11 -0.91308 -0.00000 0.01519 0.08978 0.08705 -0.82603 X12 0.86557 0.00133 0.00752 0.04085 0.04624 0.91181 Y12 -4.22419 0.00014 -0.00485 -0.05209 -0.05636 -4.28056 Z12 1.18805 0.00014 0.00986 0.07187 0.06755 1.25560 X13 4.23236 -0.00038 0.01660 0.14016 0.14318 4.37554 Y13 -4.72031 0.00016 0.01804 0.08131 0.08977 -4.63054 Z13 3.40038 -0.00040 -0.00505 -0.02469 -0.02675 3.37363 X14 6.82398 -0.00143 -0.01579 -0.03388 -0.04412 6.77985 Y14 -1.91287 -0.00033 0.03879 0.14734 0.17887 -1.73400 Z14 0.70887 -0.00036 -0.01176 -0.14248 -0.13256 0.57631 X15 4.90649 -0.00044 -0.04556 -0.22751 -0.24538 4.66111 Y15 0.17425 -0.00050 0.03103 0.04753 0.08274 0.25699 Z15 -3.00527 0.00025 0.00189 -0.11340 -0.09647 -3.10175 X16 0.41987 0.00042 -0.03975 -0.25274 -0.26165 0.15822 Y16 -0.59985 -0.00022 -0.00244 -0.11174 -0.10083 -0.70068 Z16 -4.06725 0.00045 0.01821 0.03705 0.04492 -4.02233 X17 -2.17298 0.00122 -0.00437 -0.08588 -0.07853 -2.25151 Y17 -3.39916 -0.00000 -0.02732 -0.15925 -0.17553 -3.57469 Z17 -1.37156 0.00026 0.02304 0.15998 0.15401 -1.21755 X18 -0.27424 0.00052 0.02154 0.11543 0.12644 -0.14780 Y18 -5.44341 0.00030 -0.01298 -0.07824 -0.09167 -5.53508 Z18 2.37254 -0.00027 0.01348 0.12562 0.11674 2.48927 X19 -7.43345 0.00090 -0.03619 0.01465 -0.00724 -7.44069 Y19 0.45244 0.00145 0.00960 0.02010 0.04735 0.49980 Z19 -0.23999 -0.00086 -0.07785 -0.10318 -0.22794 -0.46794 X20 -4.70408 -0.00029 0.04173 0.20843 0.25219 -4.45189 Y20 1.08434 0.00077 0.13499 0.17616 0.31821 1.40255 Z20 2.64704 -0.00225 -0.15966 -0.25967 -0.44879 2.19825 X21 -10.75053 0.00130 -0.07517 -0.09098 -0.15066 -10.90119 Y21 2.63221 -0.00072 -0.05908 -0.10238 -0.13912 2.49309 Z21 -0.04333 0.00052 -0.05008 0.06419 -0.04632 -0.08965 X22 0.94757 -0.00405 -0.08196 -0.02837 -0.07861 0.86896 Y22 5.36562 0.00003 -0.05777 -0.18127 -0.23039 5.13524 Z22 -2.72026 0.00132 0.09452 0.23927 0.33989 -2.38037 X23 -4.63801 -0.00001 -0.14299 -0.16911 -0.29000 -4.92800 Y23 7.72034 0.00117 0.02065 0.19987 0.23243 7.95277 Z23 0.63393 -0.00109 -0.06654 -0.20758 -0.29176 0.34217 Item Value Threshold Converged? Maximum Force 0.009110 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.459100 0.001800 NO RMS Displacement 0.186401 0.001200 NO Predicted change in Energy=-2.487497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.578653 2.709733 -0.846773 2 17 0 -4.065289 -1.733759 -0.882952 3 17 0 -2.829934 1.397165 -2.094602 4 17 0 1.443073 1.375859 2.446498 5 6 0 2.911272 1.782701 1.958719 6 7 0 3.953429 2.086917 1.655086 7 6 0 1.826384 -1.995803 0.927714 8 6 0 2.542587 -1.135661 0.094552 9 6 0 1.913717 -0.545402 -0.999587 10 6 0 0.571369 -0.823555 -1.268903 11 6 0 -0.144364 -1.681419 -0.437114 12 6 0 0.482507 -2.265174 0.664437 13 1 0 2.315439 -2.450375 1.785248 14 1 0 3.587744 -0.917593 0.304972 15 1 0 2.466553 0.135996 -1.641373 16 1 0 0.083725 -0.370782 -2.128524 17 1 0 -1.191450 -1.891647 -0.644300 18 1 0 -0.078214 -2.929037 1.317267 19 13 0 -3.937443 0.264481 -0.247621 20 17 0 -2.355837 0.742199 1.163262 21 17 0 -5.768659 1.319284 -0.047441 22 17 0 0.459834 2.717450 -1.259636 23 17 0 -2.607788 4.208425 0.181070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.092081 0.000000 3 Cl 2.201276 3.577273 0.000000 4 Cl 4.664299 7.148217 6.235434 0.000000 5 C 5.374905 8.313422 7.038430 1.599706 0.000000 6 N 6.103370 9.237913 7.781384 2.726504 1.127311 7 C 6.073315 6.169197 6.505992 3.717760 4.064117 8 C 5.714697 6.706508 6.330212 3.612245 3.482511 9 C 4.776600 6.097073 5.241646 3.973444 3.894452 10 C 4.157513 4.740889 4.145146 4.404713 4.762905 11 C 4.637588 3.946538 4.408768 4.492452 5.203562 12 C 5.593016 4.833141 5.656614 4.166000 4.894830 13 H 6.979842 6.953165 7.505442 3.979741 4.278323 14 H 6.416827 7.787567 7.232057 3.800747 3.237914 15 H 4.859959 6.836383 5.463400 4.392661 3.983727 16 H 3.727729 4.541307 3.408254 5.082264 5.416463 17 H 4.622080 2.888050 3.950226 5.212518 6.091705 18 H 6.223353 4.708122 6.158639 4.703362 5.616847 19 Al 3.449947 2.100703 2.433287 6.119100 7.353762 20 Cl 2.918124 3.638624 3.356698 4.059549 5.427508 21 Cl 4.486472 3.594527 3.582323 7.630990 8.920798 22 Cl 2.079891 6.358607 3.641826 4.062272 4.152242 23 Cl 2.088458 6.210153 3.623702 5.437376 6.285236 6 7 8 9 10 6 N 0.000000 7 C 4.660685 0.000000 8 C 3.848473 1.395332 0.000000 9 C 4.258734 2.413665 1.393206 0.000000 10 C 5.334687 2.788254 2.417048 1.397067 0.000000 11 C 5.947231 2.417735 2.792888 2.417148 1.392867 12 C 5.654147 1.395666 2.417540 2.788360 2.413289 13 H 4.825657 1.086818 2.153723 3.397883 3.875070 14 H 3.314154 2.157019 1.088202 2.154708 3.403592 15 H 4.108959 3.399205 2.153214 1.087116 2.156662 16 H 5.943955 3.875325 3.401927 2.157281 1.087082 17 H 6.898255 3.404321 3.880780 3.403037 2.153714 18 H 6.444227 2.156426 3.402915 3.875218 3.397542 19 Al 8.319099 6.301745 6.638393 5.954614 4.749339 20 Cl 6.469698 5.004309 5.353789 4.956301 4.115282 21 Cl 9.899841 8.344185 8.667395 7.962571 6.802918 22 Cl 4.593298 5.372775 4.584555 3.581565 3.542773 23 Cl 7.051459 7.662363 7.422472 6.666095 6.126196 11 12 13 14 15 11 C 0.000000 12 C 1.395403 0.000000 13 H 3.403060 2.156422 0.000000 14 H 3.881075 3.404069 2.481813 0.000000 15 H 3.401488 3.875411 4.295798 2.481004 0.000000 16 H 2.151897 3.398290 4.962143 4.301052 2.484352 17 H 1.087894 2.157417 4.302691 4.968963 4.299590 18 H 2.153783 1.086881 2.485497 4.302313 4.962239 19 Al 4.267304 5.173679 7.113475 7.637479 6.555167 20 Cl 3.650444 4.165251 5.692118 6.230387 5.611497 21 Cl 6.386608 7.241007 9.106136 9.626531 8.471098 22 Cl 4.515710 5.341265 6.278615 5.044339 3.291891 23 Cl 6.414115 7.189648 8.435115 8.042140 6.756842 16 17 18 19 20 16 H 0.000000 17 H 2.478310 0.000000 18 H 4.294691 2.482583 0.000000 19 Al 4.484545 3.513789 5.247959 0.000000 20 Cl 4.245709 3.400032 4.323108 2.172620 0.000000 21 Cl 6.437207 5.622914 7.231309 2.122743 3.666904 22 Cl 3.230108 4.934486 6.229987 5.135881 4.207143 23 Cl 5.792029 6.316496 7.657222 4.184072 3.611496 21 22 23 21 Cl 0.000000 22 Cl 6.497570 0.000000 23 Cl 4.288410 3.702559 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.664284 -1.746943 -0.813287 2 17 0 2.764150 2.829013 -0.051396 3 17 0 2.057506 -0.278000 -1.677437 4 17 0 -3.093496 -0.829297 1.792994 5 6 0 -4.385677 -1.288203 0.969143 6 7 0 -5.311055 -1.632282 0.424979 7 6 0 -3.383588 2.611153 0.414266 8 6 0 -3.835173 1.769952 -0.603281 9 6 0 -2.940816 1.296166 -1.560713 10 6 0 -1.596316 1.672234 -1.508868 11 6 0 -1.144720 2.511234 -0.492887 12 6 0 -2.038269 2.978146 0.471847 13 1 0 -4.080228 2.974702 1.165065 14 1 0 -4.882055 1.475603 -0.643020 15 1 0 -3.288397 0.629370 -2.345819 16 1 0 -0.900725 1.310538 -2.261914 17 1 0 -0.096088 2.797666 -0.450001 18 1 0 -1.684134 3.627183 1.268496 19 13 0 2.648422 0.787247 0.428972 20 17 0 0.836591 0.118481 1.424110 21 17 0 4.464447 -0.167519 0.973500 22 17 0 -1.228631 -1.847756 -1.669242 23 17 0 1.551856 -3.249458 0.334023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692730 0.1427838 0.1163173 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2425.4976576042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2425.4775651532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25824 LenP2D= 56647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.51D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999734 -0.013222 0.017143 -0.007925 Ang= -2.64 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21967308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2703. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2258 126. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2703. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2693 2357. Error on total polarization charges = 0.01967 SCF Done: E(RwB97XD) = -4031.88646241 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77289-101.74597-101.71305-101.70753-101.70350 Alpha occ. eigenvalues -- -101.69086-101.68801 -56.28782 -56.26363 -14.45361 Alpha occ. eigenvalues -- -10.38165 -10.29320 -10.29303 -10.29278 -10.29240 Alpha occ. eigenvalues -- -10.29217 -10.29194 -9.65737 -9.63301 -9.59973 Alpha occ. eigenvalues -- -9.59440 -9.59047 -9.57819 -9.57503 -7.40486 Alpha occ. eigenvalues -- -7.39459 -7.39454 -7.37545 -7.37375 -7.37148 Alpha occ. eigenvalues -- -7.34229 -7.34011 -7.33853 -7.33771 -7.33379 Alpha occ. eigenvalues -- -7.33374 -7.33338 -7.32978 -7.32955 -7.32121 Alpha occ. eigenvalues -- -7.31812 -7.31758 -7.31739 -7.31441 -7.31425 Alpha occ. eigenvalues -- -4.35343 -4.32947 -2.89560 -2.89190 -2.89039 Alpha occ. eigenvalues -- -2.87086 -2.86802 -2.86748 -1.07303 -1.01129 Alpha occ. eigenvalues -- -0.97712 -0.95996 -0.93847 -0.93624 -0.92700 Alpha occ. eigenvalues -- -0.92010 -0.91097 -0.84898 -0.84804 -0.69943 Alpha occ. eigenvalues -- -0.69885 -0.66233 -0.61754 -0.57563 -0.56337 Alpha occ. eigenvalues -- -0.55095 -0.53714 -0.53543 -0.53437 -0.51200 Alpha occ. eigenvalues -- -0.51069 -0.50787 -0.50594 -0.49710 -0.48745 Alpha occ. eigenvalues -- -0.48070 -0.47816 -0.46628 -0.46555 -0.45174 Alpha occ. eigenvalues -- -0.44338 -0.43809 -0.43607 -0.43417 -0.42763 Alpha occ. eigenvalues -- -0.42648 -0.42436 -0.42305 -0.42009 -0.41839 Alpha occ. eigenvalues -- -0.41783 -0.41399 -0.40653 -0.33630 -0.33529 Alpha virt. eigenvalues -- 0.00814 0.02681 0.04861 0.04911 0.05243 Alpha virt. eigenvalues -- 0.07992 0.08306 0.08944 0.09001 0.10042 Alpha virt. eigenvalues -- 0.10657 0.11931 0.12431 0.12946 0.14382 Alpha virt. eigenvalues -- 0.15518 0.15911 0.16775 0.17207 0.18199 Alpha virt. eigenvalues -- 0.18671 0.18930 0.19768 0.19946 0.20721 Alpha virt. eigenvalues -- 0.21416 0.21872 0.22007 0.22531 0.23768 Alpha virt. eigenvalues -- 0.24413 0.24470 0.25551 0.26310 0.26777 Alpha virt. eigenvalues -- 0.27883 0.28174 0.28399 0.28897 0.29662 Alpha virt. eigenvalues -- 0.29793 0.30090 0.30316 0.30975 0.31057 Alpha virt. eigenvalues -- 0.31779 0.32478 0.32800 0.33350 0.34045 Alpha virt. eigenvalues -- 0.34376 0.34672 0.35910 0.36572 0.37077 Alpha virt. eigenvalues -- 0.37602 0.38865 0.39075 0.39395 0.39926 Alpha virt. eigenvalues -- 0.40739 0.41007 0.41541 0.41713 0.41960 Alpha virt. eigenvalues -- 0.42132 0.42256 0.42946 0.43368 0.44157 Alpha virt. eigenvalues -- 0.44454 0.45093 0.45900 0.46709 0.46991 Alpha virt. eigenvalues -- 0.47594 0.47867 0.48761 0.49081 0.49662 Alpha virt. eigenvalues -- 0.49934 0.50284 0.50827 0.51019 0.51341 Alpha virt. eigenvalues -- 0.51730 0.52047 0.53020 0.53095 0.53607 Alpha virt. eigenvalues -- 0.54500 0.54956 0.55492 0.55801 0.55897 Alpha virt. eigenvalues -- 0.56773 0.56975 0.57478 0.57727 0.58706 Alpha virt. eigenvalues -- 0.59054 0.59382 0.59778 0.60277 0.60778 Alpha virt. eigenvalues -- 0.61699 0.62002 0.62403 0.62943 0.63382 Alpha virt. eigenvalues -- 0.64053 0.64680 0.65174 0.65596 0.66031 Alpha virt. eigenvalues -- 0.66905 0.67115 0.68368 0.68873 0.69591 Alpha virt. eigenvalues -- 0.70261 0.70760 0.71359 0.71893 0.72098 Alpha virt. eigenvalues -- 0.73486 0.74899 0.75363 0.75753 0.76586 Alpha virt. eigenvalues -- 0.77617 0.78187 0.79118 0.79201 0.80614 Alpha virt. eigenvalues -- 0.80800 0.81404 0.82316 0.83428 0.84034 Alpha virt. eigenvalues -- 0.84169 0.85080 0.85465 0.86160 0.86243 Alpha virt. eigenvalues -- 0.87384 0.87929 0.88295 0.88566 0.89455 Alpha virt. eigenvalues -- 0.90740 0.91073 0.91980 0.92980 0.94200 Alpha virt. eigenvalues -- 0.97121 0.97544 0.97822 0.99764 1.00213 Alpha virt. eigenvalues -- 1.02444 1.03144 1.03535 1.04702 1.05827 Alpha virt. eigenvalues -- 1.06034 1.06578 1.07257 1.07787 1.08068 Alpha virt. eigenvalues -- 1.09914 1.09973 1.10754 1.11407 1.12217 Alpha virt. eigenvalues -- 1.13146 1.14840 1.15312 1.16109 1.16267 Alpha virt. eigenvalues -- 1.16896 1.17051 1.17469 1.18314 1.18696 Alpha virt. eigenvalues -- 1.19310 1.20016 1.20550 1.20877 1.22175 Alpha virt. eigenvalues -- 1.22211 1.23429 1.25497 1.25871 1.26662 Alpha virt. eigenvalues -- 1.28166 1.28408 1.29133 1.30414 1.30572 Alpha virt. eigenvalues -- 1.32228 1.32957 1.34128 1.34467 1.35988 Alpha virt. eigenvalues -- 1.37410 1.37819 1.39192 1.41842 1.42573 Alpha virt. eigenvalues -- 1.42927 1.44869 1.46639 1.46952 1.48460 Alpha virt. eigenvalues -- 1.50578 1.54808 1.55409 1.57180 1.58936 Alpha virt. eigenvalues -- 1.60041 1.62401 1.65434 1.66293 1.68277 Alpha virt. eigenvalues -- 1.68364 1.69905 1.71326 1.72273 1.74207 Alpha virt. eigenvalues -- 1.76861 1.77776 1.80937 1.81419 1.81843 Alpha virt. eigenvalues -- 1.82409 1.82633 1.83073 1.83682 1.83969 Alpha virt. eigenvalues -- 1.84430 1.85120 1.85526 1.86274 1.86677 Alpha virt. eigenvalues -- 1.86848 1.87658 1.88228 1.88655 1.88845 Alpha virt. eigenvalues -- 1.89498 1.89928 1.90489 1.90878 1.91631 Alpha virt. eigenvalues -- 1.93031 1.93979 1.94857 1.94962 1.95908 Alpha virt. eigenvalues -- 1.96217 1.97088 1.97165 1.98353 1.99385 Alpha virt. eigenvalues -- 1.99645 2.00004 2.00783 2.01587 2.01939 Alpha virt. eigenvalues -- 2.02195 2.03181 2.03608 2.03996 2.05088 Alpha virt. eigenvalues -- 2.05820 2.06089 2.08016 2.09274 2.10153 Alpha virt. eigenvalues -- 2.10614 2.10935 2.11618 2.11994 2.12118 Alpha virt. eigenvalues -- 2.12451 2.12751 2.13253 2.13473 2.14060 Alpha virt. eigenvalues -- 2.14384 2.14930 2.15180 2.15566 2.15886 Alpha virt. eigenvalues -- 2.16219 2.16494 2.16915 2.17043 2.17478 Alpha virt. eigenvalues -- 2.17713 2.18081 2.18809 2.19223 2.20500 Alpha virt. eigenvalues -- 2.21385 2.22366 2.22832 2.24051 2.24775 Alpha virt. eigenvalues -- 2.26196 2.27358 2.27646 2.28778 2.30252 Alpha virt. eigenvalues -- 2.30724 2.31010 2.31327 2.31644 2.32419 Alpha virt. eigenvalues -- 2.33106 2.33557 2.34214 2.34797 2.35547 Alpha virt. eigenvalues -- 2.35764 2.36226 2.36450 2.37278 2.37624 Alpha virt. eigenvalues -- 2.38181 2.38291 2.39541 2.40235 2.40395 Alpha virt. eigenvalues -- 2.41364 2.42052 2.42733 2.43458 2.44172 Alpha virt. eigenvalues -- 2.45325 2.45391 2.45859 2.46193 2.46747 Alpha virt. eigenvalues -- 2.47445 2.48277 2.49549 2.50813 2.51176 Alpha virt. eigenvalues -- 2.51792 2.54011 2.54422 2.55951 2.57723 Alpha virt. eigenvalues -- 2.58087 2.60077 2.63339 2.65419 2.66846 Alpha virt. eigenvalues -- 2.68165 2.68831 2.69168 2.71004 2.71327 Alpha virt. eigenvalues -- 2.73234 2.74908 2.78089 2.78760 2.78928 Alpha virt. eigenvalues -- 2.82149 2.84238 2.84899 2.85263 2.85449 Alpha virt. eigenvalues -- 2.85994 2.86976 2.87920 2.90500 2.90990 Alpha virt. eigenvalues -- 2.91007 2.91849 2.92722 2.94223 2.97938 Alpha virt. eigenvalues -- 2.99444 3.00449 3.00789 3.02201 3.02644 Alpha virt. eigenvalues -- 3.04335 3.08457 3.10050 3.10131 3.11283 Alpha virt. eigenvalues -- 3.12296 3.12918 3.13417 3.14009 3.14333 Alpha virt. eigenvalues -- 3.14560 3.15734 3.16056 3.21105 3.22589 Alpha virt. eigenvalues -- 3.22792 3.23462 3.24650 3.26240 3.26958 Alpha virt. eigenvalues -- 3.27687 3.29565 3.31018 3.32033 3.33309 Alpha virt. eigenvalues -- 3.34258 3.35658 3.39024 3.39330 3.39605 Alpha virt. eigenvalues -- 3.39916 3.40161 3.41662 3.42579 3.44684 Alpha virt. eigenvalues -- 3.49188 3.49595 3.50005 3.50969 3.52889 Alpha virt. eigenvalues -- 3.58660 3.58998 3.62456 3.63837 3.65400 Alpha virt. eigenvalues -- 3.68109 3.69227 3.73788 3.74946 3.76395 Alpha virt. eigenvalues -- 3.77251 3.83292 3.83778 3.83932 3.84757 Alpha virt. eigenvalues -- 3.85025 3.85295 3.85473 3.86298 3.88132 Alpha virt. eigenvalues -- 3.89072 3.90722 3.91490 3.91693 3.94564 Alpha virt. eigenvalues -- 3.95271 3.95675 3.95738 3.96846 3.99925 Alpha virt. eigenvalues -- 4.03603 4.04436 4.04489 4.06081 4.06884 Alpha virt. eigenvalues -- 4.15278 4.17856 4.19473 4.22651 4.23892 Alpha virt. eigenvalues -- 4.24379 4.29308 4.31498 4.32144 4.32728 Alpha virt. eigenvalues -- 4.34299 4.34997 4.38927 4.39713 4.39927 Alpha virt. eigenvalues -- 4.40774 4.40984 4.55883 4.55998 4.56756 Alpha virt. eigenvalues -- 4.58290 4.58627 4.63323 4.67682 4.70181 Alpha virt. eigenvalues -- 4.70638 4.73096 4.73711 4.75147 4.75583 Alpha virt. eigenvalues -- 4.80032 4.83395 4.83579 4.84512 4.85486 Alpha virt. eigenvalues -- 4.85858 4.88869 4.94259 5.06289 5.06753 Alpha virt. eigenvalues -- 5.12906 5.13735 5.14923 5.20345 5.21423 Alpha virt. eigenvalues -- 5.28297 5.29018 5.32950 5.42311 5.43291 Alpha virt. eigenvalues -- 5.50846 5.53993 5.55921 5.61706 5.63135 Alpha virt. eigenvalues -- 5.68256 5.69655 5.71961 5.84414 5.85046 Alpha virt. eigenvalues -- 5.90080 6.05378 6.22715 6.23556 6.30692 Alpha virt. eigenvalues -- 6.86843 7.81578 7.86461 8.08334 8.10558 Alpha virt. eigenvalues -- 8.12992 8.13295 8.13511 8.14275 8.15125 Alpha virt. eigenvalues -- 8.16088 8.16668 8.17531 8.18205 8.19015 Alpha virt. eigenvalues -- 8.19526 8.20181 8.21681 8.22239 8.23109 Alpha virt. eigenvalues -- 8.23592 8.23939 8.24111 8.25432 8.26901 Alpha virt. eigenvalues -- 8.27426 8.28305 8.29309 8.30082 8.30259 Alpha virt. eigenvalues -- 8.31101 8.32397 8.32678 8.33605 8.35797 Alpha virt. eigenvalues -- 8.36469 8.42493 8.48124 9.31124 9.45647 Alpha virt. eigenvalues -- 9.50406 9.52990 9.55305 9.55815 10.80953 Alpha virt. eigenvalues -- 10.82287 10.83389 10.84176 10.85250 10.85387 Alpha virt. eigenvalues -- 10.86068 10.88310 10.89094 10.91872 10.92797 Alpha virt. eigenvalues -- 10.93543 10.95452 11.01124 11.08731 11.14235 Alpha virt. eigenvalues -- 11.20613 11.22465 11.25677 11.26471 11.45294 Alpha virt. eigenvalues -- 22.52614 22.66190 23.24722 23.24997 23.34292 Alpha virt. eigenvalues -- 23.35478 24.19482 24.98462 25.00941 25.04167 Alpha virt. eigenvalues -- 25.16463 25.28261 25.49438 26.89273 32.25335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.945303 -0.000915 0.332877 0.002269 -0.000306 -0.000040 2 Cl -0.000915 16.808682 -0.011694 -0.000000 0.000000 -0.000000 3 Cl 0.332877 -0.011694 16.664053 -0.000000 0.000001 -0.000000 4 Cl 0.002269 -0.000000 -0.000000 16.517235 0.407598 -0.053361 5 C -0.000306 0.000000 0.000001 0.407598 4.796249 0.870238 6 N -0.000040 -0.000000 -0.000000 -0.053361 0.870238 6.235632 7 C -0.000108 0.000053 0.000000 -0.001341 -0.001823 -0.000277 8 C -0.000058 -0.000005 -0.000003 -0.000942 0.004718 -0.002062 9 C -0.000765 0.000038 -0.000087 -0.000915 -0.001029 -0.000699 10 C 0.004675 0.000592 -0.001369 -0.000336 -0.000285 -0.000010 11 C -0.000113 -0.010623 -0.000429 0.001214 0.000013 0.000022 12 C 0.000032 0.000806 0.000017 -0.001819 -0.000021 -0.000010 13 H 0.000001 -0.000000 0.000000 0.000206 0.000049 -0.000002 14 H -0.000004 -0.000000 0.000000 -0.000507 0.000238 0.001746 15 H 0.000003 0.000000 0.000002 -0.000324 0.000270 0.000287 16 H 0.000008 0.000199 0.001078 0.000008 -0.000009 -0.000002 17 H -0.000188 0.009487 0.000023 0.000009 -0.000001 0.000000 18 H 0.000002 0.000217 0.000000 -0.000150 0.000001 0.000000 19 Al 0.012983 0.469678 0.196082 -0.000065 -0.000000 -0.000000 20 Cl 0.104926 -0.012563 -0.031679 -0.000454 -0.000038 -0.000000 21 Cl -0.000487 -0.015377 -0.013524 0.000000 0.000000 0.000000 22 Cl 0.487922 0.000000 -0.010490 -0.001162 0.001494 -0.000133 23 Cl 0.487301 -0.000008 -0.012299 -0.000011 -0.000004 0.000000 7 8 9 10 11 12 1 Al -0.000108 -0.000058 -0.000765 0.004675 -0.000113 0.000032 2 Cl 0.000053 -0.000005 0.000038 0.000592 -0.010623 0.000806 3 Cl 0.000000 -0.000003 -0.000087 -0.001369 -0.000429 0.000017 4 Cl -0.001341 -0.000942 -0.000915 -0.000336 0.001214 -0.001819 5 C -0.001823 0.004718 -0.001029 -0.000285 0.000013 -0.000021 6 N -0.000277 -0.002062 -0.000699 -0.000010 0.000022 -0.000010 7 C 4.968831 0.418810 -0.043962 -0.041954 -0.034205 0.463313 8 C 0.418810 5.091277 0.419670 -0.009610 -0.054617 -0.027303 9 C -0.043962 0.419670 4.981914 0.411742 -0.030876 -0.025652 10 C -0.041954 -0.009610 0.411742 5.101270 0.395777 -0.020342 11 C -0.034205 -0.054617 -0.030876 0.395777 5.045108 0.444519 12 C 0.463313 -0.027303 -0.025652 -0.020342 0.444519 4.947963 13 H 0.448006 -0.043212 0.008534 -0.003314 0.009076 -0.041241 14 H -0.039858 0.451295 -0.046349 0.009133 -0.003426 0.007840 15 H 0.007285 -0.032883 0.441927 -0.044112 0.007519 -0.002451 16 H -0.000883 0.004239 -0.026060 0.424691 -0.028361 0.003741 17 H 0.004086 -0.001456 0.004009 -0.040128 0.430040 -0.032153 18 H -0.036621 0.007583 -0.002421 0.008490 -0.039888 0.441784 19 Al 0.000110 -0.000110 0.000091 0.000114 0.002678 0.000163 20 Cl 0.000424 -0.000162 0.000066 -0.000926 -0.004009 0.000477 21 Cl -0.000000 0.000000 -0.000000 -0.000004 -0.000039 0.000002 22 Cl 0.000250 -0.001666 -0.002939 -0.005412 0.000646 -0.000036 23 Cl 0.000001 -0.000001 0.000025 -0.000072 0.000015 -0.000003 13 14 15 16 17 18 1 Al 0.000001 -0.000004 0.000003 0.000008 -0.000188 0.000002 2 Cl -0.000000 -0.000000 0.000000 0.000199 0.009487 0.000217 3 Cl 0.000000 0.000000 0.000002 0.001078 0.000023 0.000000 4 Cl 0.000206 -0.000507 -0.000324 0.000008 0.000009 -0.000150 5 C 0.000049 0.000238 0.000270 -0.000009 -0.000001 0.000001 6 N -0.000002 0.001746 0.000287 -0.000002 0.000000 0.000000 7 C 0.448006 -0.039858 0.007285 -0.000883 0.004086 -0.036621 8 C -0.043212 0.451295 -0.032883 0.004239 -0.001456 0.007583 9 C 0.008534 -0.046349 0.441927 -0.026060 0.004009 -0.002421 10 C -0.003314 0.009133 -0.044112 0.424691 -0.040128 0.008490 11 C 0.009076 -0.003426 0.007519 -0.028361 0.430040 -0.039888 12 C -0.041241 0.007840 -0.002451 0.003741 -0.032153 0.441784 13 H 0.489010 -0.004203 -0.000107 0.000032 -0.000141 -0.004320 14 H -0.004203 0.478931 -0.003941 -0.000109 0.000035 -0.000110 15 H -0.000107 -0.003941 0.484255 -0.002831 -0.000138 0.000028 16 H 0.000032 -0.000109 -0.002831 0.474396 -0.002293 -0.000128 17 H -0.000141 0.000035 -0.000138 -0.002293 0.475362 -0.004280 18 H -0.004320 -0.000110 0.000028 -0.000128 -0.004280 0.490483 19 Al -0.000000 -0.000000 0.000003 0.000107 0.000469 0.000062 20 Cl 0.000011 -0.000002 0.000010 -0.000195 -0.003292 0.000010 21 Cl -0.000000 0.000000 -0.000000 0.000003 0.000028 -0.000000 22 Cl -0.000000 -0.000039 0.002853 -0.001760 0.000038 0.000000 23 Cl 0.000000 -0.000000 0.000002 -0.000013 0.000001 -0.000000 19 20 21 22 23 1 Al 0.012983 0.104926 -0.000487 0.487922 0.487301 2 Cl 0.469678 -0.012563 -0.015377 0.000000 -0.000008 3 Cl 0.196082 -0.031679 -0.013524 -0.010490 -0.012299 4 Cl -0.000065 -0.000454 0.000000 -0.001162 -0.000011 5 C -0.000000 -0.000038 0.000000 0.001494 -0.000004 6 N -0.000000 -0.000000 0.000000 -0.000133 0.000000 7 C 0.000110 0.000424 -0.000000 0.000250 0.000001 8 C -0.000110 -0.000162 0.000000 -0.001666 -0.000001 9 C 0.000091 0.000066 -0.000000 -0.002939 0.000025 10 C 0.000114 -0.000926 -0.000004 -0.005412 -0.000072 11 C 0.002678 -0.004009 -0.000039 0.000646 0.000015 12 C 0.000163 0.000477 0.000002 -0.000036 -0.000003 13 H -0.000000 0.000011 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000002 0.000000 -0.000039 -0.000000 15 H 0.000003 0.000010 -0.000000 0.002853 0.000002 16 H 0.000107 -0.000195 0.000003 -0.001760 -0.000013 17 H 0.000469 -0.003292 0.000028 0.000038 0.000001 18 H 0.000062 0.000010 -0.000000 0.000000 -0.000000 19 Al 10.908046 0.373130 0.467977 -0.000857 0.002514 20 Cl 0.373130 16.833361 -0.012396 -0.002326 -0.013574 21 Cl 0.467977 -0.012396 16.828971 -0.000002 -0.000634 22 Cl -0.000857 -0.002326 -0.000002 16.710013 -0.011159 23 Cl 0.002514 -0.013574 -0.000634 -0.011159 16.730900 Mulliken charges: 1 1 Al 0.624681 2 Cl -0.238569 3 Cl -0.112559 4 Cl 0.132846 5 C -0.077354 6 N -0.051329 7 C -0.110137 8 C -0.223503 9 C -0.086263 10 C -0.188610 11 C -0.130041 12 C -0.159623 13 H 0.141615 14 H 0.149330 15 H 0.142342 16 H 0.154145 17 H 0.160483 18 H 0.139258 19 Al 0.566823 20 Cl -0.230801 21 Cl -0.254518 22 Cl -0.165236 23 Cl -0.182980 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.624681 2 Cl -0.238569 3 Cl -0.112559 4 Cl 0.132846 5 C -0.077354 6 N -0.051329 7 C 0.031478 8 C -0.074173 9 C 0.056079 10 C -0.034465 11 C 0.030442 12 C -0.020365 19 Al 0.566823 20 Cl -0.230801 21 Cl -0.254518 22 Cl -0.165236 23 Cl -0.182980 Electronic spatial extent (au): = 9122.5443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1099 Y= -0.3877 Z= -0.3780 Tot= 1.2350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.5975 YY= -168.4528 ZZ= -149.4058 XY= -10.8260 XZ= -12.6700 YZ= 6.9278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4455 YY= 2.6992 ZZ= 21.7463 XY= -10.8260 XZ= -12.6700 YZ= 6.9278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 108.4668 YYY= -29.6567 ZZZ= 7.4587 XYY= 20.4225 XXY= 50.3588 XXZ= 3.9231 XZZ= -0.1594 YZZ= -13.7429 YYZ= 16.0960 XYZ= -0.7148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8642.4509 YYYY= -3498.1628 ZZZZ= -1348.8264 XXXY= -397.4780 XXXZ= -137.9669 YYYX= 3.8335 YYYZ= 78.4608 ZZZX= -59.8861 ZZZY= 25.0842 XXYY= -1970.1505 XXZZ= -1401.1899 YYZZ= -779.1282 XXYZ= 45.3737 YYXZ= -71.2484 ZZXY= 21.5442 N-N= 2.425477565153D+03 E-N=-1.442364799822D+04 KE= 4.024667519470D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25824 LenP2D= 56647. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003989431 -0.005308830 0.007942015 2 17 0.000500796 0.002440809 0.001616493 3 17 0.001113874 0.001775570 0.004646935 4 17 -0.014986839 -0.003999731 0.003978982 5 6 -0.039921303 -0.010924370 0.013695197 6 7 0.054177246 0.015135212 -0.017775324 7 6 -0.002485522 0.000834863 -0.002314295 8 6 -0.002487693 -0.000527818 -0.000382238 9 6 -0.002492892 -0.002070949 0.000741545 10 6 0.002850328 -0.001298805 0.002063814 11 6 0.003018114 0.000306793 0.000667351 12 6 0.002463770 0.001727981 -0.001291347 13 1 -0.001691655 0.001235663 -0.002518998 14 1 -0.003987951 -0.001019429 -0.000902660 15 1 -0.001793055 -0.002487292 0.001871108 16 1 0.001776227 -0.001288828 0.002691362 17 1 0.004228425 0.000382695 0.000806383 18 1 0.001921415 0.001913110 -0.001891954 19 13 -0.000915386 0.004873253 -0.002725164 20 17 -0.001746856 0.004426861 -0.008688353 21 17 0.008132391 -0.003948915 0.000788156 22 17 -0.007788971 0.000924440 0.001902065 23 17 0.004104967 -0.003102284 -0.004921074 ------------------------------------------------------------------- Cartesian Forces: Max 0.054177246 RMS 0.009521124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 40 DE= -2.28D-03 DEPred=-2.49D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.55D+00 DXNew= 2.7242D+00 4.6451D+00 Trust test= 9.17D-01 RLast= 1.55D+00 DXMaxT set to 2.72D+00 ITU= 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 ITU= 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00040 0.00022 0.00064 0.00084 0.00089 Eigenvalues --- 0.00167 0.00202 0.00231 0.00255 0.00286 Eigenvalues --- 0.00489 0.00725 0.00836 0.01583 0.01586 Eigenvalues --- 0.01747 0.02370 0.02757 0.03250 0.03381 Eigenvalues --- 0.04604 0.05350 0.06457 0.06782 0.06792 Eigenvalues --- 0.06852 0.07056 0.07089 0.07105 0.07607 Eigenvalues --- 0.09501 0.09528 0.09561 0.10458 0.12687 Eigenvalues --- 0.12755 0.16357 0.18242 0.20327 0.23084 Eigenvalues --- 0.26662 0.29747 0.29762 0.31040 0.33741 Eigenvalues --- 0.42501 0.43453 0.43564 0.58504 0.58827 Eigenvalues --- 0.64401 0.66071 0.67266 0.67318 0.76214 Eigenvalues --- 0.99238 1.07742 1.21610 1.21705 1.46730 Eigenvalues --- 1.57565 1.57618 2.90331 RFO step: Lambda=-2.07603952D-02 EMin=-3.96182178D-04 Quartic linear search produced a step of 0.30972. B after Tr= -0.009863 0.001100 0.013073 Rot= 0.999995 0.000784 -0.002768 -0.001006 Ang= 0.35 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.98322 -0.00399 -0.05034 0.09424 0.01637 -2.96685 Y1 5.12065 -0.00531 -0.02195 -0.13839 -0.16735 4.95330 Z1 -1.60017 0.00794 0.03041 0.17590 0.22793 -1.37224 X2 -7.68228 0.00050 0.03741 -0.00313 0.02216 -7.66012 Y2 -3.27633 0.00244 -0.00371 0.02634 0.00583 -3.27050 Z2 -1.66854 0.00162 -0.02939 0.08074 0.11188 -1.55665 X3 -5.34780 0.00111 -0.07842 0.14545 0.03060 -5.31720 Y3 2.64026 0.00178 0.06511 -0.11656 -0.06705 2.57321 Z3 -3.95822 0.00465 -0.08775 0.17317 0.12375 -3.83447 X4 2.72701 -0.01499 0.14219 -0.33707 -0.18424 2.54277 Y4 2.60000 -0.00400 -0.02250 0.09300 0.08405 2.68405 Z4 4.62321 0.00398 0.07367 -0.01169 0.05678 4.67999 X5 5.50151 -0.03992 0.13173 -0.27715 -0.14212 5.35939 Y5 3.36882 -0.01092 -0.03318 0.06712 0.05151 3.42032 Z5 3.70144 0.01370 0.08410 -0.15145 -0.08931 3.61214 X6 7.47090 0.05418 0.12203 -0.19118 -0.07140 7.39950 Y6 3.94370 0.01514 -0.03453 -0.02885 -0.04300 3.90070 Z6 3.12766 -0.01778 0.10631 -0.42067 -0.34839 2.77927 X7 3.45137 -0.00249 0.01711 -0.08472 -0.06016 3.39121 Y7 -3.77152 0.00083 0.01413 -0.03037 -0.00557 -3.77709 Z7 1.75313 -0.00231 -0.00384 0.00868 0.00507 1.75819 X8 4.80479 -0.00249 -0.01524 0.01523 -0.00419 4.80061 Y8 -2.14609 -0.00053 0.02942 -0.09196 -0.05141 -2.19749 Z8 0.17868 -0.00038 -0.02256 0.08186 0.04922 0.22789 X9 3.61640 -0.00249 -0.05019 0.15590 0.08773 3.70413 Y9 -1.03066 -0.00207 0.01230 -0.06245 -0.04449 -1.07515 Z9 -1.88895 0.00074 -0.01644 0.05675 0.03449 -1.85445 X10 1.07973 0.00285 -0.05297 0.19581 0.12263 1.20236 Y10 -1.55629 -0.00130 -0.01955 0.02910 0.00928 -1.54701 Z10 -2.39788 0.00206 0.00811 -0.03998 -0.02312 -2.42100 X11 -0.27281 0.00302 -0.02116 0.09941 0.06964 -0.20317 Y11 -3.17742 0.00031 -0.03369 0.08368 0.04927 -3.12815 Z11 -0.82603 0.00067 0.02696 -0.11489 -0.06887 -0.89490 X12 0.91181 0.00246 0.01432 -0.04346 -0.02391 0.88790 Y12 -4.28056 0.00173 -0.01746 0.05595 0.04325 -4.23731 Z12 1.25560 -0.00129 0.02092 -0.09118 -0.05546 1.20014 X13 4.37554 -0.00169 0.04435 -0.19253 -0.12996 4.24559 Y13 -4.63054 0.00124 0.02780 -0.05478 -0.01203 -4.64257 Z13 3.37363 -0.00252 -0.00828 0.02736 0.01596 3.38959 X14 6.77985 -0.00399 -0.01367 -0.01287 -0.02897 6.75088 Y14 -1.73400 -0.00102 0.05540 -0.16526 -0.09410 -1.82810 Z14 0.57631 -0.00090 -0.04106 0.15658 0.09407 0.67038 X15 4.66111 -0.00179 -0.07600 0.23600 0.13301 4.79411 Y15 0.25699 -0.00249 0.02563 -0.11247 -0.08081 0.17618 Z15 -3.10175 0.00187 -0.02988 0.11353 0.06981 -3.03193 X16 0.15822 0.00178 -0.08104 0.29951 0.18747 0.34569 Y16 -0.70068 -0.00129 -0.03123 0.06200 0.02624 -0.67444 Z16 -4.02233 0.00269 0.01391 -0.05308 -0.02706 -4.04939 X17 -2.25151 0.00423 -0.02432 0.13063 0.09598 -2.15554 Y17 -3.57469 0.00038 -0.05437 0.14120 0.08150 -3.49320 Z17 -1.21755 0.00081 0.04770 -0.19225 -0.11412 -1.33168 X18 -0.14780 0.00192 0.03916 -0.12197 -0.06851 -0.21631 Y18 -5.53508 0.00191 -0.02839 0.10117 0.07718 -5.45790 Z18 2.48927 -0.00189 0.03616 -0.15012 -0.09112 2.39815 X19 -7.44069 -0.00092 -0.00224 0.02997 0.01415 -7.42654 Y19 0.49980 0.00487 0.01467 0.02385 0.02394 0.52374 Z19 -0.46794 -0.00273 -0.07060 0.03957 0.02226 -0.44567 X20 -4.45189 -0.00175 0.07811 -0.07669 0.00022 -4.45167 Y20 1.40255 0.00443 0.09856 0.06672 0.16078 1.56333 Z20 2.19825 -0.00869 -0.13900 0.06316 -0.04061 2.15764 X21 -10.90119 0.00813 -0.04666 0.14318 0.08065 -10.82053 Y21 2.49309 -0.00395 -0.04309 0.09232 0.02833 2.52141 Z21 -0.08965 0.00079 -0.01435 -0.08793 -0.03334 -0.12299 X22 0.86896 -0.00779 -0.02435 -0.13581 -0.19402 0.67494 Y22 5.13524 0.00092 -0.07136 0.13139 0.05870 5.19393 Z22 -2.38037 0.00190 0.10527 -0.16631 -0.05997 -2.44033 X23 -4.92800 0.00410 -0.08982 0.15972 0.04686 -4.88115 Y23 7.95277 -0.00310 0.07199 -0.19806 -0.13403 7.81874 Z23 0.34217 -0.00492 -0.09036 0.20277 0.14014 0.48232 Item Value Threshold Converged? Maximum Force 0.054177 0.000450 NO RMS Force 0.009521 0.000300 NO Maximum Displacement 0.348389 0.001800 NO RMS Displacement 0.096400 0.001200 NO Predicted change in Energy=-9.427261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.569991 2.621175 -0.726158 2 17 0 -4.053562 -1.730673 -0.823745 3 17 0 -2.813739 1.361684 -2.029116 4 17 0 1.345577 1.420336 2.476543 5 6 0 2.836065 1.809958 1.911461 6 7 0 3.915647 2.064161 1.470727 7 6 0 1.794549 -1.998748 0.930396 8 6 0 2.540371 -1.162863 0.120597 9 6 0 1.960143 -0.568944 -0.981333 10 6 0 0.636261 -0.818642 -1.281137 11 6 0 -0.107510 -1.655344 -0.473559 12 6 0 0.469856 -2.242288 0.635089 13 1 0 2.246669 -2.456740 1.793693 14 1 0 3.572412 -0.967391 0.354749 15 1 0 2.536936 0.093231 -1.604429 16 1 0 0.182931 -0.356898 -2.142845 17 1 0 -1.140661 -1.848521 -0.704692 18 1 0 -0.114466 -2.888198 1.269049 19 13 0 -3.929957 0.277149 -0.235841 20 17 0 -2.355722 0.827278 1.141773 21 17 0 -5.725981 1.334273 -0.065084 22 17 0 0.357163 2.748511 -1.291369 23 17 0 -2.582991 4.137497 0.255232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 5.011609 0.000000 3 Cl 2.197937 3.542986 0.000000 4 Cl 4.494424 7.069050 6.132236 0.000000 5 C 5.198888 8.214888 6.902854 1.640939 0.000000 6 N 5.935385 9.119960 7.617547 2.833980 1.193467 7 C 5.950461 6.111406 6.425538 3.779191 4.068597 8 C 5.650753 6.685368 6.297706 3.694717 3.483144 9 C 4.764853 6.126916 5.255010 4.036315 3.846384 10 C 4.124062 4.799526 4.149192 4.431287 4.684160 11 C 4.526728 3.962276 4.341185 4.502707 5.134323 12 C 5.446764 4.780300 5.555952 4.191975 4.862999 13 H 6.833869 6.860836 7.402835 4.038561 4.308825 14 H 6.363213 7.754156 7.203495 3.893848 3.267909 15 H 4.901909 6.882642 5.515347 4.453637 3.924043 16 H 3.734790 4.644907 3.456370 5.084196 5.307709 17 H 4.490319 2.917714 3.854699 5.194908 6.003589 18 H 6.037598 4.608268 6.018759 4.706722 5.584890 19 Al 3.362188 2.095772 2.374446 6.041122 7.262194 20 Cl 2.706401 3.645413 3.248062 3.979062 5.339731 21 Cl 4.400612 3.573016 3.512737 7.514932 8.800093 22 Cl 2.012362 6.303671 3.538670 4.115602 4.157398 23 Cl 2.070876 6.145095 3.602308 5.267906 6.125905 6 7 8 9 10 6 N 0.000000 7 C 4.615002 0.000000 8 C 3.758713 1.382291 0.000000 9 C 4.095099 2.393004 1.379729 0.000000 10 C 5.161171 2.761369 2.389348 1.380180 0.000000 11 C 5.813842 2.388901 2.758049 2.390249 1.380379 12 C 5.578285 1.378887 2.391002 2.762943 2.392985 13 H 4.829943 1.076778 2.135329 3.368477 3.838145 14 H 3.248619 2.134447 1.076172 2.131499 3.364407 15 H 3.904100 3.369400 2.133893 1.076761 2.132744 16 H 5.731718 3.838983 3.366046 2.133672 1.077615 17 H 6.753354 3.363264 3.834218 3.365834 2.133165 18 H 6.388141 2.133107 3.368068 3.840203 3.368991 19 Al 8.225527 6.269752 6.638210 5.997076 4.810795 20 Cl 6.400637 5.025520 5.382860 5.008364 4.187064 21 Cl 9.790426 8.286035 8.637288 7.971089 6.825829 22 Cl 4.556350 5.434960 4.696690 3.697456 3.578070 23 Cl 6.928813 7.567840 7.372977 6.657308 6.106335 11 12 13 14 15 11 C 0.000000 12 C 1.380926 0.000000 13 H 3.365238 2.131998 0.000000 14 H 3.834215 3.365977 2.458925 0.000000 15 H 3.365929 3.839649 4.258385 2.456728 0.000000 16 H 2.134673 3.369560 4.915758 4.254322 2.456388 17 H 1.076170 2.131627 4.252748 4.910384 4.254956 18 H 2.134634 1.077283 2.456902 4.256585 4.916882 19 Al 4.289771 5.144360 7.052933 7.627793 6.612682 20 Cl 3.718489 4.202720 5.691377 6.243638 5.658494 21 Cl 6.377450 7.188214 9.021639 9.588224 8.496208 22 Cl 4.503185 5.350889 6.338966 5.182226 3.449627 23 Cl 6.341620 7.082784 8.317238 7.997424 6.784400 16 17 18 19 20 16 H 0.000000 17 H 2.458682 0.000000 18 H 4.258749 2.455536 0.000000 19 Al 4.577612 3.538145 5.180935 0.000000 20 Cl 4.316914 3.470693 4.340989 2.163025 0.000000 21 Cl 6.487865 5.618223 7.148305 2.091021 3.615549 22 Cl 3.224738 4.870357 6.208918 5.059760 4.119596 23 Cl 5.796610 6.231708 7.515439 4.117979 3.434408 21 22 23 21 Cl 0.000000 22 Cl 6.364628 0.000000 23 Cl 4.223629 3.600801 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.617929 -1.649140 -0.746041 2 17 0 2.722466 2.834983 0.015405 3 17 0 2.003765 -0.205613 -1.655224 4 17 0 -2.983608 -0.917239 1.841061 5 6 0 -4.289354 -1.343295 0.943183 6 7 0 -5.230763 -1.621234 0.264315 7 6 0 -3.365274 2.593594 0.495450 8 6 0 -3.859444 1.790465 -0.515247 9 6 0 -3.018652 1.333588 -1.509222 10 6 0 -1.684808 1.688083 -1.499856 11 6 0 -1.192239 2.492101 -0.491700 12 6 0 -2.031096 2.941613 0.508906 13 1 0 -4.021025 2.944412 1.274145 14 1 0 -4.899279 1.513262 -0.522183 15 1 0 -3.400266 0.696552 -2.288947 16 1 0 -1.027916 1.333466 -2.277027 17 1 0 -0.151771 2.766818 -0.481758 18 1 0 -1.643136 3.561956 1.299602 19 13 0 2.635480 0.778755 0.411162 20 17 0 0.856867 0.013945 1.375671 21 17 0 4.433272 -0.179824 0.881734 22 17 0 -1.133920 -1.840611 -1.717621 23 17 0 1.519372 -3.183861 0.312523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2737903 0.1461782 0.1188970 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2450.6895260179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2450.6694291309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25915 LenP2D= 56951. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 7.62D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010273 -0.003242 -0.003454 Ang= -1.30 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 2662 1942. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2662 1942. Error on total polarization charges = 0.01950 SCF Done: E(RwB97XD) = -4031.88717306 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77854-101.74160-101.72146-101.70632-101.69685 Alpha occ. eigenvalues -- -101.69028-101.68807 -56.27403 -56.25924 -14.47410 Alpha occ. eigenvalues -- -10.40428 -10.28754 -10.28736 -10.28712 -10.28667 Alpha occ. eigenvalues -- -10.28644 -10.28623 -9.66174 -9.62927 -9.60863 Alpha occ. eigenvalues -- -9.59455 -9.58445 -9.57771 -9.57562 -7.40952 Alpha occ. eigenvalues -- -7.39896 -7.39891 -7.37150 -7.37004 -7.36778 Alpha occ. eigenvalues -- -7.35098 -7.34924 -7.34730 -7.33753 -7.33395 Alpha occ. eigenvalues -- -7.33351 -7.32754 -7.32378 -7.32357 -7.32070 Alpha occ. eigenvalues -- -7.31859 -7.31709 -7.31693 -7.31499 -7.31483 Alpha occ. eigenvalues -- -4.34167 -4.32617 -2.88328 -2.88035 -2.87899 Alpha occ. eigenvalues -- -2.86739 -2.86493 -2.86418 -1.05732 -0.99671 Alpha occ. eigenvalues -- -0.97921 -0.96685 -0.94680 -0.94127 -0.92491 Alpha occ. eigenvalues -- -0.92182 -0.91280 -0.85254 -0.85204 -0.70191 Alpha occ. eigenvalues -- -0.70147 -0.66395 -0.62283 -0.57787 -0.56791 Alpha occ. eigenvalues -- -0.55024 -0.54074 -0.52593 -0.52477 -0.51473 Alpha occ. eigenvalues -- -0.51235 -0.51220 -0.50984 -0.49944 -0.49349 Alpha occ. eigenvalues -- -0.48442 -0.47886 -0.46984 -0.46896 -0.45319 Alpha occ. eigenvalues -- -0.44739 -0.44169 -0.44007 -0.43455 -0.42731 Alpha occ. eigenvalues -- -0.42576 -0.42475 -0.42322 -0.41758 -0.41459 Alpha occ. eigenvalues -- -0.41443 -0.41347 -0.40739 -0.33786 -0.33755 Alpha virt. eigenvalues -- 0.01806 0.04219 0.05019 0.05252 0.05383 Alpha virt. eigenvalues -- 0.06226 0.06740 0.07083 0.09447 0.10399 Alpha virt. eigenvalues -- 0.10560 0.12163 0.12496 0.13130 0.14435 Alpha virt. eigenvalues -- 0.15425 0.16134 0.16751 0.17368 0.18016 Alpha virt. eigenvalues -- 0.18958 0.19145 0.19886 0.20318 0.20974 Alpha virt. eigenvalues -- 0.21442 0.22068 0.22404 0.22752 0.23762 Alpha virt. eigenvalues -- 0.24509 0.24755 0.25575 0.26555 0.26865 Alpha virt. eigenvalues -- 0.27780 0.28269 0.28689 0.29022 0.29772 Alpha virt. eigenvalues -- 0.30021 0.30219 0.30634 0.30982 0.31236 Alpha virt. eigenvalues -- 0.31901 0.32709 0.32886 0.33661 0.34428 Alpha virt. eigenvalues -- 0.34759 0.35165 0.35959 0.36630 0.37154 Alpha virt. eigenvalues -- 0.37815 0.38931 0.39253 0.39661 0.39961 Alpha virt. eigenvalues -- 0.40757 0.41268 0.41432 0.41907 0.41945 Alpha virt. eigenvalues -- 0.42306 0.42344 0.42973 0.43613 0.43691 Alpha virt. eigenvalues -- 0.44785 0.45339 0.46391 0.46476 0.47196 Alpha virt. eigenvalues -- 0.47943 0.48258 0.48837 0.49180 0.49406 Alpha virt. eigenvalues -- 0.49857 0.50003 0.50223 0.51061 0.51233 Alpha virt. eigenvalues -- 0.52177 0.52495 0.52929 0.53476 0.53573 Alpha virt. eigenvalues -- 0.54802 0.55506 0.55618 0.55997 0.56443 Alpha virt. eigenvalues -- 0.56889 0.56930 0.57941 0.58073 0.58683 Alpha virt. eigenvalues -- 0.59531 0.59830 0.60170 0.60524 0.61065 Alpha virt. eigenvalues -- 0.62198 0.62395 0.63339 0.63560 0.63742 Alpha virt. eigenvalues -- 0.64259 0.65196 0.65730 0.65849 0.66431 Alpha virt. eigenvalues -- 0.66553 0.68227 0.69257 0.69675 0.70237 Alpha virt. eigenvalues -- 0.70868 0.71548 0.72128 0.72247 0.72973 Alpha virt. eigenvalues -- 0.73861 0.75416 0.75980 0.76646 0.77076 Alpha virt. eigenvalues -- 0.77771 0.78533 0.78895 0.80048 0.80964 Alpha virt. eigenvalues -- 0.81096 0.81554 0.82508 0.83868 0.84564 Alpha virt. eigenvalues -- 0.84693 0.85345 0.85915 0.86306 0.87036 Alpha virt. eigenvalues -- 0.88429 0.88590 0.89100 0.89484 0.90131 Alpha virt. eigenvalues -- 0.90581 0.91335 0.92629 0.92965 0.93889 Alpha virt. eigenvalues -- 0.95401 0.97997 0.99014 0.99546 1.01691 Alpha virt. eigenvalues -- 1.03936 1.04702 1.04909 1.05520 1.06273 Alpha virt. eigenvalues -- 1.06881 1.07875 1.08303 1.08893 1.09477 Alpha virt. eigenvalues -- 1.10488 1.11388 1.11534 1.12017 1.12816 Alpha virt. eigenvalues -- 1.14154 1.15378 1.15721 1.15906 1.16407 Alpha virt. eigenvalues -- 1.17035 1.17357 1.17660 1.18135 1.18339 Alpha virt. eigenvalues -- 1.19456 1.19915 1.20434 1.21186 1.22416 Alpha virt. eigenvalues -- 1.22850 1.24351 1.25357 1.25637 1.26578 Alpha virt. eigenvalues -- 1.27908 1.29026 1.29256 1.30204 1.32720 Alpha virt. eigenvalues -- 1.33249 1.33446 1.34737 1.35235 1.36669 Alpha virt. eigenvalues -- 1.38692 1.39324 1.40348 1.42653 1.44151 Alpha virt. eigenvalues -- 1.44491 1.45284 1.45931 1.48121 1.49701 Alpha virt. eigenvalues -- 1.52970 1.55787 1.56653 1.58655 1.60124 Alpha virt. eigenvalues -- 1.60680 1.62418 1.65277 1.66456 1.67320 Alpha virt. eigenvalues -- 1.67891 1.68257 1.70291 1.71813 1.73631 Alpha virt. eigenvalues -- 1.77187 1.78344 1.80080 1.81285 1.81886 Alpha virt. eigenvalues -- 1.82511 1.82535 1.82949 1.83491 1.84519 Alpha virt. eigenvalues -- 1.85203 1.85856 1.86046 1.86307 1.86410 Alpha virt. eigenvalues -- 1.86939 1.88113 1.88289 1.88624 1.89150 Alpha virt. eigenvalues -- 1.89846 1.90299 1.90420 1.90895 1.92342 Alpha virt. eigenvalues -- 1.92757 1.94617 1.95355 1.95396 1.96085 Alpha virt. eigenvalues -- 1.96614 1.97298 1.97427 1.99079 1.99322 Alpha virt. eigenvalues -- 1.99923 2.00067 2.01078 2.01200 2.02073 Alpha virt. eigenvalues -- 2.02851 2.04003 2.04479 2.04931 2.05309 Alpha virt. eigenvalues -- 2.06354 2.07388 2.08594 2.08987 2.09330 Alpha virt. eigenvalues -- 2.09688 2.09957 2.11131 2.11956 2.12162 Alpha virt. eigenvalues -- 2.12844 2.13177 2.13428 2.13904 2.14246 Alpha virt. eigenvalues -- 2.14461 2.14862 2.15223 2.15400 2.15826 Alpha virt. eigenvalues -- 2.16167 2.16311 2.16661 2.17046 2.17338 Alpha virt. eigenvalues -- 2.17721 2.17949 2.18488 2.19408 2.20783 Alpha virt. eigenvalues -- 2.22206 2.22789 2.24284 2.24725 2.27215 Alpha virt. eigenvalues -- 2.27831 2.27943 2.28798 2.29253 2.29858 Alpha virt. eigenvalues -- 2.30646 2.31362 2.31774 2.32112 2.32307 Alpha virt. eigenvalues -- 2.32545 2.33431 2.33589 2.34260 2.35683 Alpha virt. eigenvalues -- 2.36072 2.36320 2.36884 2.38156 2.38606 Alpha virt. eigenvalues -- 2.39408 2.39600 2.40594 2.40822 2.41469 Alpha virt. eigenvalues -- 2.42703 2.43129 2.44086 2.45187 2.46499 Alpha virt. eigenvalues -- 2.47194 2.47437 2.47812 2.48176 2.48663 Alpha virt. eigenvalues -- 2.49250 2.49927 2.50874 2.51988 2.52933 Alpha virt. eigenvalues -- 2.53926 2.55807 2.56511 2.57761 2.58800 Alpha virt. eigenvalues -- 2.61139 2.61871 2.63786 2.67422 2.69803 Alpha virt. eigenvalues -- 2.70195 2.70663 2.70766 2.71337 2.71846 Alpha virt. eigenvalues -- 2.73840 2.75578 2.78384 2.79317 2.80026 Alpha virt. eigenvalues -- 2.81958 2.82576 2.85087 2.85294 2.85667 Alpha virt. eigenvalues -- 2.86670 2.87873 2.89145 2.91109 2.91628 Alpha virt. eigenvalues -- 2.92621 2.93098 2.94423 2.95767 2.96409 Alpha virt. eigenvalues -- 2.96512 2.99813 3.00413 3.01454 3.02077 Alpha virt. eigenvalues -- 3.02625 3.04003 3.06437 3.09224 3.12029 Alpha virt. eigenvalues -- 3.13823 3.14644 3.15248 3.15393 3.15713 Alpha virt. eigenvalues -- 3.16064 3.16859 3.17126 3.20325 3.21844 Alpha virt. eigenvalues -- 3.22369 3.23899 3.24733 3.28478 3.28674 Alpha virt. eigenvalues -- 3.29239 3.30835 3.32079 3.32651 3.35654 Alpha virt. eigenvalues -- 3.37306 3.37561 3.39364 3.40375 3.40679 Alpha virt. eigenvalues -- 3.41280 3.41760 3.43027 3.45181 3.46613 Alpha virt. eigenvalues -- 3.49973 3.50129 3.50723 3.51739 3.53936 Alpha virt. eigenvalues -- 3.60812 3.61404 3.65148 3.65713 3.66679 Alpha virt. eigenvalues -- 3.67541 3.68963 3.70576 3.70898 3.78245 Alpha virt. eigenvalues -- 3.85240 3.86188 3.86280 3.86639 3.87139 Alpha virt. eigenvalues -- 3.87339 3.87929 3.88052 3.88761 3.88795 Alpha virt. eigenvalues -- 3.91314 3.92057 3.92958 3.94276 3.95402 Alpha virt. eigenvalues -- 3.95778 3.98236 3.98772 3.99802 4.00915 Alpha virt. eigenvalues -- 4.02327 4.02465 4.04791 4.08651 4.09157 Alpha virt. eigenvalues -- 4.16794 4.20176 4.21466 4.25244 4.25778 Alpha virt. eigenvalues -- 4.26594 4.30988 4.33452 4.33835 4.35413 Alpha virt. eigenvalues -- 4.37822 4.38463 4.39032 4.41603 4.42063 Alpha virt. eigenvalues -- 4.42981 4.43171 4.43856 4.49989 4.50543 Alpha virt. eigenvalues -- 4.59376 4.59887 4.64677 4.64830 4.66452 Alpha virt. eigenvalues -- 4.69762 4.75417 4.76220 4.77214 4.78440 Alpha virt. eigenvalues -- 4.81113 4.87143 4.87876 4.88109 4.88314 Alpha virt. eigenvalues -- 4.88854 4.94025 4.99415 5.07319 5.08259 Alpha virt. eigenvalues -- 5.10256 5.11297 5.17481 5.24945 5.25833 Alpha virt. eigenvalues -- 5.33462 5.33983 5.34570 5.45160 5.47512 Alpha virt. eigenvalues -- 5.48662 5.56330 5.57213 5.57656 5.58579 Alpha virt. eigenvalues -- 5.66363 5.67264 5.67706 5.77591 5.91199 Alpha virt. eigenvalues -- 5.91437 5.94757 6.31157 6.31401 6.35069 Alpha virt. eigenvalues -- 6.93280 7.86985 7.95054 8.07531 8.09645 Alpha virt. eigenvalues -- 8.13500 8.13564 8.14006 8.14735 8.15508 Alpha virt. eigenvalues -- 8.16368 8.16956 8.18091 8.18670 8.19353 Alpha virt. eigenvalues -- 8.19546 8.20127 8.20469 8.20815 8.22106 Alpha virt. eigenvalues -- 8.24184 8.24586 8.24820 8.26097 8.27753 Alpha virt. eigenvalues -- 8.27986 8.28821 8.29785 8.30033 8.31065 Alpha virt. eigenvalues -- 8.31965 8.33092 8.33813 8.35344 8.35794 Alpha virt. eigenvalues -- 8.36922 8.42159 8.45939 9.37674 9.46997 Alpha virt. eigenvalues -- 9.51463 9.55704 9.56198 9.58228 10.81099 Alpha virt. eigenvalues -- 10.82356 10.83332 10.84926 10.85306 10.85914 Alpha virt. eigenvalues -- 10.86542 10.88360 10.89379 10.92284 10.93674 Alpha virt. eigenvalues -- 10.94845 10.95814 11.05071 11.09896 11.15401 Alpha virt. eigenvalues -- 11.22539 11.24559 11.27382 11.31906 11.42833 Alpha virt. eigenvalues -- 22.44327 22.65889 23.33375 23.34724 23.45851 Alpha virt. eigenvalues -- 23.46462 24.34317 25.00388 25.01313 25.05473 Alpha virt. eigenvalues -- 25.22250 25.33417 25.53143 26.40124 32.15471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.941217 -0.000985 0.323387 0.003282 -0.000404 -0.000052 2 Cl -0.000985 16.807210 -0.012929 -0.000000 0.000000 -0.000000 3 Cl 0.323387 -0.012929 16.658591 -0.000000 0.000002 -0.000000 4 Cl 0.003282 -0.000000 -0.000000 16.505726 0.399347 -0.046819 5 C -0.000404 0.000000 0.000002 0.399347 4.763517 0.814815 6 N -0.000052 -0.000000 -0.000000 -0.046819 0.814815 6.391642 7 C -0.000060 0.000062 -0.000002 -0.000222 -0.001970 -0.000380 8 C -0.000245 -0.000002 -0.000001 -0.001391 0.004558 -0.002799 9 C -0.000396 0.000017 -0.000110 -0.000723 -0.000357 -0.000814 10 C 0.004960 0.000378 -0.001295 -0.000335 -0.000657 -0.000088 11 C 0.000449 -0.010177 -0.000623 0.001163 0.000107 0.000042 12 C -0.000078 0.001094 0.000033 -0.001643 -0.000090 -0.000014 13 H 0.000002 -0.000000 0.000000 0.000193 0.000043 -0.000004 14 H -0.000005 -0.000000 0.000000 -0.000365 -0.000171 0.002209 15 H 0.000064 0.000000 -0.000001 -0.000278 0.000383 0.000607 16 H -0.000184 0.000126 0.001399 0.000015 -0.000019 -0.000006 17 H -0.000205 0.008974 -0.000153 0.000016 -0.000000 0.000000 18 H 0.000004 0.000343 0.000001 -0.000148 0.000001 0.000000 19 Al 0.011806 0.472151 0.217817 -0.000066 0.000000 -0.000000 20 Cl 0.136076 -0.011585 -0.040333 -0.000766 -0.000048 -0.000000 21 Cl -0.000905 -0.015665 -0.015861 0.000000 0.000000 0.000000 22 Cl 0.514191 -0.000000 -0.012419 -0.001074 0.001387 -0.000120 23 Cl 0.493189 -0.000011 -0.012226 -0.000010 -0.000004 0.000000 7 8 9 10 11 12 1 Al -0.000060 -0.000245 -0.000396 0.004960 0.000449 -0.000078 2 Cl 0.000062 -0.000002 0.000017 0.000378 -0.010177 0.001094 3 Cl -0.000002 -0.000001 -0.000110 -0.001295 -0.000623 0.000033 4 Cl -0.000222 -0.001391 -0.000723 -0.000335 0.001163 -0.001643 5 C -0.001970 0.004558 -0.000357 -0.000657 0.000107 -0.000090 6 N -0.000380 -0.002799 -0.000814 -0.000088 0.000042 -0.000014 7 C 4.966884 0.416518 -0.042834 -0.042800 -0.031765 0.460854 8 C 0.416518 5.093606 0.412922 -0.007062 -0.060411 -0.025162 9 C -0.042834 0.412922 4.980398 0.411914 -0.028776 -0.025960 10 C -0.042800 -0.007062 0.411914 5.097399 0.388690 -0.018387 11 C -0.031765 -0.060411 -0.028776 0.388690 5.061288 0.437185 12 C 0.460854 -0.025162 -0.025960 -0.018387 0.437185 4.950106 13 H 0.451141 -0.043200 0.008616 -0.003506 0.009494 -0.041992 14 H -0.039775 0.455250 -0.047923 0.009443 -0.003668 0.008203 15 H 0.007950 -0.036687 0.447287 -0.044272 0.008515 -0.002821 16 H -0.001276 0.005122 -0.028415 0.430819 -0.030761 0.004383 17 H 0.004047 -0.001613 0.004460 -0.038516 0.432632 -0.034233 18 H -0.036999 0.008026 -0.002614 0.008744 -0.041020 0.445199 19 Al 0.000139 -0.000119 0.000130 -0.000135 0.002696 0.000125 20 Cl 0.000512 -0.000201 0.000166 -0.001216 -0.003246 0.000277 21 Cl -0.000000 0.000000 -0.000000 -0.000001 -0.000045 0.000000 22 Cl 0.000247 -0.001791 -0.002766 -0.004256 0.000880 -0.000100 23 Cl 0.000002 -0.000002 0.000027 -0.000084 0.000024 -0.000005 13 14 15 16 17 18 1 Al 0.000002 -0.000005 0.000064 -0.000184 -0.000205 0.000004 2 Cl -0.000000 -0.000000 0.000000 0.000126 0.008974 0.000343 3 Cl 0.000000 0.000000 -0.000001 0.001399 -0.000153 0.000001 4 Cl 0.000193 -0.000365 -0.000278 0.000015 0.000016 -0.000148 5 C 0.000043 -0.000171 0.000383 -0.000019 -0.000000 0.000001 6 N -0.000004 0.002209 0.000607 -0.000006 0.000000 0.000000 7 C 0.451141 -0.039775 0.007950 -0.001276 0.004047 -0.036999 8 C -0.043200 0.455250 -0.036687 0.005122 -0.001613 0.008026 9 C 0.008616 -0.047923 0.447287 -0.028415 0.004460 -0.002614 10 C -0.003506 0.009443 -0.044272 0.430819 -0.038516 0.008744 11 C 0.009494 -0.003668 0.008515 -0.030761 0.432632 -0.041020 12 C -0.041992 0.008203 -0.002821 0.004383 -0.034233 0.445199 13 H 0.487499 -0.004336 -0.000106 0.000035 -0.000146 -0.004598 14 H -0.004336 0.478341 -0.004267 -0.000108 0.000041 -0.000118 15 H -0.000106 -0.004267 0.483772 -0.003380 -0.000153 0.000031 16 H 0.000035 -0.000108 -0.003380 0.473596 -0.002544 -0.000122 17 H -0.000146 0.000041 -0.000153 -0.002544 0.473554 -0.004606 18 H -0.004598 -0.000118 0.000031 -0.000122 -0.004606 0.489249 19 Al -0.000000 -0.000000 0.000000 0.000157 0.000698 0.000074 20 Cl 0.000012 -0.000002 0.000010 -0.000091 -0.002435 -0.000010 21 Cl -0.000000 -0.000000 -0.000000 0.000002 0.000031 -0.000000 22 Cl 0.000000 -0.000028 0.002703 -0.001645 0.000039 0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000016 0.000002 -0.000000 19 20 21 22 23 1 Al 0.011806 0.136076 -0.000905 0.514191 0.493189 2 Cl 0.472151 -0.011585 -0.015665 -0.000000 -0.000011 3 Cl 0.217817 -0.040333 -0.015861 -0.012419 -0.012226 4 Cl -0.000066 -0.000766 0.000000 -0.001074 -0.000010 5 C 0.000000 -0.000048 0.000000 0.001387 -0.000004 6 N -0.000000 -0.000000 0.000000 -0.000120 0.000000 7 C 0.000139 0.000512 -0.000000 0.000247 0.000002 8 C -0.000119 -0.000201 0.000000 -0.001791 -0.000002 9 C 0.000130 0.000166 -0.000000 -0.002766 0.000027 10 C -0.000135 -0.001216 -0.000001 -0.004256 -0.000084 11 C 0.002696 -0.003246 -0.000045 0.000880 0.000024 12 C 0.000125 0.000277 0.000000 -0.000100 -0.000005 13 H -0.000000 0.000012 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000002 -0.000000 -0.000028 -0.000000 15 H 0.000000 0.000010 -0.000000 0.002703 0.000001 16 H 0.000157 -0.000091 0.000002 -0.001645 -0.000016 17 H 0.000698 -0.002435 0.000031 0.000039 0.000002 18 H 0.000074 -0.000010 -0.000000 0.000000 -0.000000 19 Al 10.912661 0.361759 0.482019 -0.000862 0.001692 20 Cl 0.361759 16.795975 -0.013042 -0.002839 -0.021336 21 Cl 0.482019 -0.013042 16.800530 -0.000004 -0.000778 22 Cl -0.000862 -0.002839 -0.000004 16.659331 -0.013277 23 Cl 0.001692 -0.021336 -0.000778 -0.013277 16.745763 Mulliken charges: 1 1 Al 0.574892 2 Cl -0.239000 3 Cl -0.105276 4 Cl 0.144098 5 C 0.019561 6 N -0.158217 7 C -0.110271 8 C -0.215315 9 C -0.084249 10 C -0.189736 11 C -0.132674 12 C -0.156971 13 H 0.140854 14 H 0.147280 15 H 0.140640 16 H 0.152915 17 H 0.160111 18 H 0.138562 19 Al 0.537259 20 Cl -0.197636 21 Cl -0.236281 22 Cl -0.137598 23 Cl -0.192949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.574892 2 Cl -0.239000 3 Cl -0.105276 4 Cl 0.144098 5 C 0.019561 6 N -0.158217 7 C 0.030583 8 C -0.068034 9 C 0.056392 10 C -0.036821 11 C 0.027437 12 C -0.018409 19 Al 0.537259 20 Cl -0.197636 21 Cl -0.236281 22 Cl -0.137598 23 Cl -0.192949 Electronic spatial extent (au): = 8941.0135 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7012 Y= 0.1886 Z= 0.6710 Tot= 0.9887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.4183 YY= -170.0663 ZZ= -148.5758 XY= -8.5308 XZ= -12.2425 YZ= 5.0408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7315 YY= 0.6205 ZZ= 22.1110 XY= -8.5308 XZ= -12.2425 YZ= 5.0408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.0365 YYY= -24.3263 ZZZ= 10.0354 XYY= 16.1118 XXY= 44.2918 XXZ= 11.7884 XZZ= -0.1547 YZZ= -10.8639 YYZ= 17.4115 XYZ= 0.5627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8358.1108 YYYY= -3464.8984 ZZZZ= -1316.7988 XXXY= -348.3446 XXXZ= -154.9066 YYYX= 15.2309 YYYZ= 66.0378 ZZZX= -49.8663 ZZZY= 20.1538 XXYY= -1926.0336 XXZZ= -1367.8800 YYZZ= -767.9345 XXYZ= 29.7768 YYXZ= -69.7350 ZZXY= 22.4779 N-N= 2.450669429131D+03 E-N=-1.447415511181D+04 KE= 4.024834088766D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25915 LenP2D= 56951. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.024923922 -0.009861181 0.013225042 2 17 0.000602891 0.000387352 0.002093365 3 17 -0.001055212 0.000091931 -0.002329076 4 17 0.013900460 0.004334211 -0.003806025 5 6 0.067844547 0.013848532 -0.030570842 6 7 -0.081916411 -0.018245215 0.034486889 7 6 0.002998771 -0.001111249 0.002860765 8 6 0.003596265 0.000099079 0.001477779 9 6 0.002477082 0.002376775 -0.002173715 10 6 -0.002622635 0.001097232 -0.003095456 11 6 -0.003822792 -0.000458070 -0.001171049 12 6 -0.002852710 -0.002534836 0.002224472 13 1 0.001789254 -0.001534246 0.003100268 14 1 0.004096499 0.000648292 0.000921357 15 1 0.002268177 0.002167394 -0.002232195 16 1 -0.001473932 0.001112098 -0.002770032 17 1 -0.003924556 -0.000865368 -0.001178498 18 1 -0.001968161 -0.002202132 0.001913333 19 13 0.001343897 0.001015523 -0.008039498 20 17 0.005859137 0.003596136 -0.002622008 21 17 -0.000887822 0.000255286 0.002580383 22 17 0.019294192 0.000593183 -0.003827262 23 17 -0.000623018 0.005189276 -0.001067995 ------------------------------------------------------------------- Cartesian Forces: Max 0.081916411 RMS 0.015146801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 41 DE= -7.11D-04 DEPred=-9.43D-03 R= 7.54D-02 Trust test= 7.54D-02 RLast= 8.01D-01 DXMaxT set to 1.36D+00 ITU= -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 ITU= 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 ITU= 0 Eigenvalues --- -0.00040 0.00022 0.00065 0.00084 0.00089 Eigenvalues --- 0.00168 0.00203 0.00232 0.00254 0.00286 Eigenvalues --- 0.00489 0.00725 0.00835 0.01583 0.01586 Eigenvalues --- 0.01748 0.02370 0.02758 0.03250 0.03381 Eigenvalues --- 0.04603 0.05350 0.06457 0.06782 0.06792 Eigenvalues --- 0.06850 0.07054 0.07088 0.07105 0.07613 Eigenvalues --- 0.09507 0.09527 0.09562 0.10461 0.12686 Eigenvalues --- 0.12756 0.16363 0.18242 0.20331 0.23084 Eigenvalues --- 0.26687 0.29747 0.29762 0.31033 0.33748 Eigenvalues --- 0.42447 0.43437 0.43559 0.58342 0.58811 Eigenvalues --- 0.64397 0.66069 0.67266 0.67319 0.76184 Eigenvalues --- 0.99244 1.07742 1.21602 1.21701 1.46730 Eigenvalues --- 1.57565 1.57618 2.90352 RFO step: Lambda=-9.18171191D-03 EMin=-3.95868059D-04 Quartic linear search produced a step of -0.47318. B after Tr= 0.005343 0.003730 -0.003964 Rot= 0.999997 -0.000622 0.002085 0.000631 Ang= -0.26 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.96685 -0.02492 -0.00775 -0.15974 -0.15044 -3.11729 Y1 4.95330 -0.00986 0.07919 -0.13479 -0.04627 4.90703 Z1 -1.37224 0.01323 -0.10785 0.15839 0.03962 -1.33262 X2 -7.66012 0.00060 -0.01049 0.07749 0.07475 -7.58537 Y2 -3.27050 0.00039 -0.00276 -0.01436 -0.00186 -3.27236 Z2 -1.55665 0.00209 -0.05294 0.05798 -0.03467 -1.59132 X3 -5.31720 -0.00106 -0.01448 -0.21426 -0.20287 -5.52007 Y3 2.57321 0.00009 0.03173 0.10905 0.15659 2.72980 Z3 -3.83447 -0.00233 -0.05856 -0.19518 -0.27740 -4.11188 X4 2.54277 0.01390 0.08718 0.24966 0.32575 2.86852 Y4 2.68405 0.00433 -0.03977 -0.08701 -0.13254 2.55151 Z4 4.67999 -0.00381 -0.02687 0.05107 0.03539 4.71538 X5 5.35939 0.06784 0.06725 0.22577 0.28686 5.64625 Y5 3.42032 0.01385 -0.02437 -0.05572 -0.08817 3.33216 Z5 3.61214 -0.03057 0.04226 0.09709 0.16308 3.77521 X6 7.39950 -0.08192 0.03378 0.18397 0.21470 7.61420 Y6 3.90070 -0.01825 0.02035 0.01565 0.02614 3.92684 Z6 2.77927 0.03449 0.16485 0.23880 0.43632 3.21560 X7 3.39121 0.00300 0.02847 0.04873 0.07054 3.46175 Y7 -3.77709 -0.00111 0.00263 0.03046 0.03029 -3.74680 Z7 1.75819 0.00286 -0.00240 -0.01753 -0.01412 1.74408 X8 4.80061 0.00360 0.00198 -0.02207 -0.01803 4.78258 Y8 -2.19749 0.00010 0.02432 0.05892 0.08076 -2.11673 Z8 0.22789 0.00148 -0.02329 -0.06802 -0.07798 0.14992 X9 3.70413 0.00248 -0.04151 -0.10761 -0.13708 3.56706 Y9 -1.07515 0.00238 0.02105 0.01711 0.03979 -1.03536 Z9 -1.85445 -0.00217 -0.01632 -0.05691 -0.06365 -1.91810 X10 1.20236 -0.00262 -0.05803 -0.12147 -0.16615 1.03621 Y10 -1.54701 0.00110 -0.00439 -0.05399 -0.05296 -1.59997 Z10 -2.42100 -0.00310 0.01094 0.00425 0.01351 -2.40749 X11 -0.20317 -0.00382 -0.03295 -0.05131 -0.07962 -0.28278 Y11 -3.12815 -0.00046 -0.02332 -0.08084 -0.09906 -3.22720 Z11 -0.89490 -0.00117 0.03259 0.05434 0.07774 -0.81715 X12 0.88790 -0.00285 0.01131 0.03413 0.04006 0.92796 Y12 -4.23731 -0.00253 -0.02046 -0.03871 -0.05820 -4.29551 Z12 1.20014 0.00222 0.02624 0.04439 0.06519 1.26534 X13 4.24559 0.00179 0.06149 0.11332 0.16035 4.40594 Y13 -4.64257 -0.00153 0.00569 0.06641 0.06609 -4.57648 Z13 3.38959 0.00310 -0.00755 -0.02430 -0.02311 3.36648 X14 6.75088 0.00410 0.01371 -0.01364 0.00111 6.75199 Y14 -1.82810 0.00065 0.04453 0.11803 0.15712 -1.67099 Z14 0.67038 0.00092 -0.04451 -0.11306 -0.13547 0.53491 X15 4.79411 0.00227 -0.06294 -0.16537 -0.20951 4.58461 Y15 0.17618 0.00217 0.03824 0.04453 0.08465 0.26083 Z15 -3.03193 -0.00223 -0.03303 -0.09266 -0.11027 -3.14220 X16 0.34569 -0.00147 -0.08871 -0.18822 -0.25578 0.08991 Y16 -0.67444 0.00111 -0.01241 -0.08402 -0.08780 -0.76224 Z16 -4.04939 -0.00277 0.01281 0.01549 0.02370 -4.02569 X17 -2.15554 -0.00392 -0.04541 -0.06188 -0.10164 -2.25718 Y17 -3.49320 -0.00087 -0.03856 -0.12736 -0.15787 -3.65107 Z17 -1.33168 -0.00118 0.05400 0.10369 0.13974 -1.19193 X18 -0.21631 -0.00197 0.03242 0.08914 0.10937 -0.10694 Y18 -5.45790 -0.00220 -0.03652 -0.05901 -0.09480 -5.55271 Z18 2.39815 0.00191 0.04312 0.08451 0.11632 2.51447 X19 -7.42654 0.00134 -0.00669 0.00719 0.00909 -7.41745 Y19 0.52374 0.00102 -0.01133 0.05326 0.05579 0.57952 Z19 -0.44567 -0.00804 -0.01053 -0.13618 -0.18093 -0.62661 X20 -4.45167 0.00586 -0.00010 0.29227 0.29234 -4.15933 Y20 1.56333 0.00360 -0.07608 0.34242 0.27309 1.83642 Z20 2.15764 -0.00262 0.01921 -0.37447 -0.37430 1.78334 X21 -10.82053 -0.00089 -0.03816 -0.08743 -0.11679 -10.93732 Y21 2.52141 0.00026 -0.01340 -0.07386 -0.06961 2.45180 Z21 -0.12299 0.00258 0.01578 0.03782 0.00703 -0.11596 X22 0.67494 0.01929 0.09181 -0.00407 0.10770 0.78264 Y22 5.19393 0.00059 -0.02777 -0.25139 -0.27390 4.92003 Z22 -2.44033 -0.00383 0.02838 0.38915 0.42288 -2.01745 X23 -4.88115 -0.00062 -0.02217 -0.24699 -0.25474 -5.13588 Y23 7.81874 0.00519 0.06342 0.11940 0.19274 8.01148 Z23 0.48232 -0.00107 -0.06631 -0.16685 -0.24863 0.23369 Item Value Threshold Converged? Maximum Force 0.081916 0.000450 NO RMS Force 0.015147 0.000300 NO Maximum Displacement 0.436324 0.001800 NO RMS Displacement 0.163465 0.001200 NO Predicted change in Energy=-2.490040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.649598 2.596687 -0.705191 2 17 0 -4.014007 -1.731657 -0.842093 3 17 0 -2.921096 1.444549 -2.175912 4 17 0 1.517957 1.350199 2.495269 5 6 0 2.987867 1.763302 1.997757 6 7 0 4.029263 2.077993 1.701620 7 6 0 1.831880 -1.982719 0.922926 8 6 0 2.530833 -1.120127 0.079333 9 6 0 1.887604 -0.547887 -1.015013 10 6 0 0.548339 -0.846665 -1.273987 11 6 0 -0.149641 -1.707762 -0.432419 12 6 0 0.491055 -2.273084 0.669588 13 1 0 2.331523 -2.421770 1.781462 14 1 0 3.573000 -0.884249 0.283063 15 1 0 2.426070 0.138024 -1.662782 16 1 0 0.047577 -0.403362 -2.130305 17 1 0 -1.194448 -1.932062 -0.630745 18 1 0 -0.056589 -2.938366 1.330602 19 13 0 -3.925145 0.306670 -0.331586 20 17 0 -2.201024 0.971792 0.943702 21 17 0 -5.787782 1.297438 -0.061363 22 17 0 0.414155 2.603570 -1.067589 23 17 0 -2.717792 4.239490 0.123663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.933937 0.000000 3 Cl 2.259900 3.614113 0.000000 4 Cl 4.672267 7.158104 6.444689 0.000000 5 C 5.431992 8.325006 7.241336 1.605866 0.000000 6 N 6.189608 9.256246 7.983983 2.732438 1.127490 7 C 5.978496 6.111686 6.628705 3.698534 4.065002 8 C 5.648556 6.637614 6.433289 3.600719 3.493335 9 C 4.743010 6.021647 5.333018 4.007674 3.953347 10 C 4.124455 4.667413 4.254422 4.469191 4.844330 11 C 4.566460 3.886094 4.545084 4.550095 5.272380 12 C 5.494277 4.782667 5.793136 4.185191 4.928540 13 H 6.871512 6.901090 7.628842 3.924176 4.241744 14 H 6.353668 7.716654 7.324147 3.756304 3.208127 15 H 4.855212 6.756022 5.528336 4.425317 4.044340 16 H 3.729832 4.463218 3.497123 5.160710 5.511863 17 H 4.552173 2.834562 4.095162 5.282267 6.168994 18 H 6.108924 4.673105 6.301665 4.714598 5.640876 19 Al 3.249904 2.103163 2.388393 6.221529 7.438908 20 Cl 2.379748 3.712763 3.236355 4.047390 5.353700 21 Cl 4.384875 3.596003 3.565228 7.740347 9.026019 22 Cl 2.095342 6.201102 3.700758 3.934880 4.089791 23 Cl 2.127637 6.186070 3.625062 5.649255 6.496020 6 7 8 9 10 6 N 0.000000 7 C 4.682332 0.000000 8 C 3.886525 1.394364 0.000000 9 C 4.343045 2.411940 1.392406 0.000000 10 C 5.433663 2.786489 2.415892 1.396412 0.000000 11 C 6.029037 2.416399 2.791441 2.415594 1.391726 12 C 5.702269 1.395099 2.416278 2.786491 2.411521 13 H 4.810047 1.086045 2.152032 3.395405 3.872527 14 H 3.315925 2.155820 1.087776 2.153764 3.402116 15 H 4.201536 3.396542 2.151484 1.086289 2.155609 16 H 6.057606 3.873025 3.400413 2.156494 1.086536 17 H 6.986245 3.402222 3.878294 3.400389 2.151547 18 H 6.480408 2.155406 3.400944 3.872491 3.394854 19 Al 8.399054 6.321269 6.624519 5.914846 4.714909 20 Cl 6.372957 4.999388 5.245352 4.781513 3.972899 21 Cl 10.004586 8.353891 8.663934 7.951492 6.798092 22 Cl 4.584076 5.196744 4.434149 3.479296 3.459007 23 Cl 7.258427 7.749466 7.501701 6.739825 6.204032 11 12 13 14 15 11 C 0.000000 12 C 1.394453 0.000000 13 H 3.401066 2.155387 0.000000 14 H 3.879193 3.402447 2.480007 0.000000 15 H 3.399266 3.872683 4.292354 2.479275 0.000000 16 H 2.150156 3.395869 4.959062 4.299326 2.483729 17 H 1.086860 2.155941 4.300119 4.966036 4.296337 18 H 2.152043 1.086027 2.484597 4.300075 4.958641 19 Al 4.280483 5.211555 7.145296 7.616972 6.491415 20 Cl 3.644432 4.225121 5.723817 6.100875 5.375772 21 Cl 6.399808 7.259939 9.118751 9.617828 8.448441 22 Cl 4.394188 5.177398 6.086660 4.895656 3.237434 23 Cl 6.501879 7.280684 8.521517 8.114935 6.817092 16 17 18 19 20 16 H 0.000000 17 H 2.475526 0.000000 18 H 4.291267 2.480777 0.000000 19 Al 4.418377 3.543745 5.315907 0.000000 20 Cl 4.049292 3.453180 4.476342 2.245294 0.000000 21 Cl 6.420642 5.643809 7.261280 2.126983 3.739122 22 Cl 3.210200 4.832225 6.056896 4.964572 3.680646 23 Cl 5.855229 6.401388 7.749860 4.139085 3.408425 21 22 23 21 Cl 0.000000 22 Cl 6.417359 0.000000 23 Cl 4.256142 3.728862 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.731486 -1.597265 -0.699035 2 17 0 2.658770 2.867510 0.134693 3 17 0 2.201994 -0.208440 -1.706965 4 17 0 -3.197410 -0.923589 1.738180 5 6 0 -4.466090 -1.376340 0.863952 6 7 0 -5.376115 -1.725132 0.297003 7 6 0 -3.435845 2.533669 0.446021 8 6 0 -3.836385 1.724471 -0.616532 9 6 0 -2.905448 1.320051 -1.569734 10 6 0 -1.575634 1.733893 -1.468266 11 6 0 -1.175425 2.541765 -0.408041 12 6 0 -2.105077 2.938651 0.552546 13 1 0 -4.160463 2.841474 1.194137 14 1 0 -4.871407 1.398840 -0.693665 15 1 0 -3.212575 0.675218 -2.388201 16 1 0 -0.850066 1.421700 -2.214354 17 1 0 -0.138062 2.855496 -0.326099 18 1 0 -1.790295 3.562181 1.384157 19 13 0 2.638416 0.784048 0.421162 20 17 0 0.731323 -0.130418 1.174880 21 17 0 4.468045 -0.104332 1.043494 22 17 0 -1.180553 -1.701511 -1.549738 23 17 0 1.720559 -3.246521 0.211202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2786936 0.1421776 0.1152203 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2442.1628505107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2442.1428603211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25830 LenP2D= 56746. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.38D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999902 -0.008225 0.010445 -0.004420 Ang= -1.61 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21659907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 5.44D-15 for 2678 1485. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 2670 1468. Error on total polarization charges = 0.01971 SCF Done: E(RwB97XD) = -4031.89700013 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77289-101.74246-101.74047-101.69835-101.69583 Alpha occ. eigenvalues -- -101.69198-101.69163 -56.27633 -56.27621 -14.45426 Alpha occ. eigenvalues -- -10.38236 -10.29275 -10.29247 -10.29231 -10.29192 Alpha occ. eigenvalues -- -10.29169 -10.29137 -9.65722 -9.62943 -9.62729 Alpha occ. eigenvalues -- -9.58534 -9.58293 -9.57878 -9.57851 -7.40477 Alpha occ. eigenvalues -- -7.39443 -7.39439 -7.37163 -7.37047 -7.36938 Alpha occ. eigenvalues -- -7.36842 -7.36786 -7.36579 -7.32858 -7.32607 Alpha occ. eigenvalues -- -7.32467 -7.32443 -7.32228 -7.32211 -7.32198 Alpha occ. eigenvalues -- -7.32170 -7.31812 -7.31797 -7.31781 -7.31773 Alpha occ. eigenvalues -- -4.34139 -4.34120 -2.88255 -2.88231 -2.88067 Alpha occ. eigenvalues -- -2.88018 -2.87906 -2.87892 -1.07215 -1.01076 Alpha occ. eigenvalues -- -0.98187 -0.96027 -0.95809 -0.92736 -0.92455 Alpha occ. eigenvalues -- -0.91541 -0.91412 -0.84926 -0.84804 -0.69956 Alpha occ. eigenvalues -- -0.69893 -0.66168 -0.61784 -0.57753 -0.57532 Alpha occ. eigenvalues -- -0.55096 -0.53723 -0.53469 -0.53368 -0.51998 Alpha occ. eigenvalues -- -0.51218 -0.50958 -0.50551 -0.50100 -0.48781 Alpha occ. eigenvalues -- -0.48443 -0.47528 -0.47395 -0.46636 -0.45626 Alpha occ. eigenvalues -- -0.45210 -0.43783 -0.43497 -0.43065 -0.42702 Alpha occ. eigenvalues -- -0.42583 -0.42438 -0.42057 -0.41846 -0.41801 Alpha occ. eigenvalues -- -0.41491 -0.41422 -0.40961 -0.33665 -0.33450 Alpha virt. eigenvalues -- 0.02233 0.03804 0.04787 0.05002 0.05234 Alpha virt. eigenvalues -- 0.07617 0.08700 0.08842 0.09196 0.09899 Alpha virt. eigenvalues -- 0.10196 0.11825 0.12318 0.12540 0.14181 Alpha virt. eigenvalues -- 0.15595 0.16040 0.16675 0.17349 0.17775 Alpha virt. eigenvalues -- 0.18513 0.19060 0.19804 0.19923 0.20951 Alpha virt. eigenvalues -- 0.21254 0.21578 0.22049 0.22898 0.23153 Alpha virt. eigenvalues -- 0.24488 0.24944 0.25399 0.25960 0.27192 Alpha virt. eigenvalues -- 0.27739 0.28318 0.28775 0.29209 0.29303 Alpha virt. eigenvalues -- 0.29823 0.30107 0.30430 0.30896 0.31380 Alpha virt. eigenvalues -- 0.31500 0.32567 0.32823 0.33525 0.34115 Alpha virt. eigenvalues -- 0.34503 0.34513 0.36128 0.36888 0.37161 Alpha virt. eigenvalues -- 0.37770 0.38709 0.39078 0.39472 0.40160 Alpha virt. eigenvalues -- 0.40741 0.41080 0.41103 0.41620 0.41788 Alpha virt. eigenvalues -- 0.42118 0.42281 0.42576 0.43466 0.44321 Alpha virt. eigenvalues -- 0.44598 0.45644 0.46160 0.46284 0.47043 Alpha virt. eigenvalues -- 0.48002 0.48407 0.48713 0.49346 0.49765 Alpha virt. eigenvalues -- 0.50002 0.50483 0.50644 0.51066 0.51458 Alpha virt. eigenvalues -- 0.52033 0.52322 0.53160 0.53416 0.53866 Alpha virt. eigenvalues -- 0.54441 0.55162 0.55920 0.55952 0.56162 Alpha virt. eigenvalues -- 0.56531 0.57013 0.57588 0.58232 0.58845 Alpha virt. eigenvalues -- 0.59528 0.59778 0.59904 0.60379 0.61240 Alpha virt. eigenvalues -- 0.61820 0.62376 0.62730 0.63335 0.63470 Alpha virt. eigenvalues -- 0.64205 0.64660 0.64735 0.65841 0.66178 Alpha virt. eigenvalues -- 0.67431 0.67800 0.68154 0.69606 0.69782 Alpha virt. eigenvalues -- 0.70737 0.71190 0.71697 0.72250 0.72518 Alpha virt. eigenvalues -- 0.73634 0.75403 0.75993 0.76243 0.77025 Alpha virt. eigenvalues -- 0.77652 0.78736 0.79412 0.79750 0.80247 Alpha virt. eigenvalues -- 0.80815 0.81572 0.82044 0.82946 0.83807 Alpha virt. eigenvalues -- 0.84142 0.84815 0.85125 0.85823 0.85971 Alpha virt. eigenvalues -- 0.86857 0.88005 0.88441 0.88957 0.90713 Alpha virt. eigenvalues -- 0.90839 0.91845 0.92979 0.93645 0.96177 Alpha virt. eigenvalues -- 0.97378 0.97449 0.99666 1.00919 1.01480 Alpha virt. eigenvalues -- 1.03655 1.04495 1.04768 1.05457 1.05741 Alpha virt. eigenvalues -- 1.07043 1.07320 1.07705 1.08706 1.08877 Alpha virt. eigenvalues -- 1.09575 1.10521 1.11287 1.12389 1.12798 Alpha virt. eigenvalues -- 1.14303 1.14850 1.15426 1.15842 1.16432 Alpha virt. eigenvalues -- 1.17012 1.17274 1.17876 1.18116 1.18841 Alpha virt. eigenvalues -- 1.19388 1.19891 1.20213 1.21118 1.21848 Alpha virt. eigenvalues -- 1.22229 1.23647 1.25119 1.25566 1.26422 Alpha virt. eigenvalues -- 1.27705 1.28287 1.29036 1.29625 1.31523 Alpha virt. eigenvalues -- 1.32053 1.32766 1.34355 1.34412 1.35837 Alpha virt. eigenvalues -- 1.37655 1.37773 1.39602 1.42498 1.42650 Alpha virt. eigenvalues -- 1.43006 1.44920 1.46703 1.47039 1.48667 Alpha virt. eigenvalues -- 1.50666 1.54818 1.55827 1.57282 1.58693 Alpha virt. eigenvalues -- 1.59883 1.62041 1.65635 1.66336 1.68224 Alpha virt. eigenvalues -- 1.68527 1.69831 1.71398 1.72360 1.74231 Alpha virt. eigenvalues -- 1.77096 1.77679 1.81317 1.82025 1.82090 Alpha virt. eigenvalues -- 1.82807 1.83028 1.83570 1.83859 1.84619 Alpha virt. eigenvalues -- 1.84785 1.85097 1.85583 1.86406 1.86588 Alpha virt. eigenvalues -- 1.87511 1.88327 1.88641 1.88880 1.89412 Alpha virt. eigenvalues -- 1.90115 1.90968 1.91483 1.91891 1.92993 Alpha virt. eigenvalues -- 1.93661 1.94850 1.95202 1.95904 1.96557 Alpha virt. eigenvalues -- 1.97227 1.97640 1.97956 1.98969 1.99618 Alpha virt. eigenvalues -- 2.00641 2.01072 2.01431 2.01597 2.02221 Alpha virt. eigenvalues -- 2.02774 2.03659 2.03775 2.04404 2.04957 Alpha virt. eigenvalues -- 2.06034 2.06521 2.07989 2.09519 2.10326 Alpha virt. eigenvalues -- 2.10778 2.10855 2.12010 2.12273 2.12337 Alpha virt. eigenvalues -- 2.12755 2.13084 2.13457 2.13727 2.13990 Alpha virt. eigenvalues -- 2.14328 2.14660 2.15828 2.15937 2.16055 Alpha virt. eigenvalues -- 2.16551 2.16744 2.17044 2.17455 2.17714 Alpha virt. eigenvalues -- 2.18080 2.18530 2.19172 2.20400 2.21516 Alpha virt. eigenvalues -- 2.22312 2.23625 2.24033 2.25499 2.25732 Alpha virt. eigenvalues -- 2.26464 2.27303 2.28183 2.28810 2.29835 Alpha virt. eigenvalues -- 2.30308 2.30463 2.31434 2.31929 2.32855 Alpha virt. eigenvalues -- 2.33377 2.34196 2.34740 2.35401 2.35824 Alpha virt. eigenvalues -- 2.36200 2.36484 2.36697 2.37291 2.37521 Alpha virt. eigenvalues -- 2.38351 2.38482 2.39541 2.39811 2.40447 Alpha virt. eigenvalues -- 2.41269 2.41967 2.42465 2.44292 2.44547 Alpha virt. eigenvalues -- 2.45095 2.45565 2.46080 2.46734 2.47251 Alpha virt. eigenvalues -- 2.47660 2.48748 2.49653 2.50534 2.51483 Alpha virt. eigenvalues -- 2.51999 2.53456 2.54248 2.54948 2.59151 Alpha virt. eigenvalues -- 2.59938 2.60244 2.65733 2.66648 2.66812 Alpha virt. eigenvalues -- 2.69041 2.69210 2.70387 2.71021 2.71376 Alpha virt. eigenvalues -- 2.73607 2.74970 2.77288 2.78518 2.78783 Alpha virt. eigenvalues -- 2.79122 2.81114 2.83649 2.84390 2.84770 Alpha virt. eigenvalues -- 2.85362 2.86161 2.87745 2.88067 2.91137 Alpha virt. eigenvalues -- 2.91327 2.92175 2.92811 2.94451 2.97570 Alpha virt. eigenvalues -- 2.99050 3.00017 3.00324 3.00772 3.02506 Alpha virt. eigenvalues -- 3.03871 3.08369 3.09691 3.09814 3.11381 Alpha virt. eigenvalues -- 3.12459 3.13172 3.13423 3.14245 3.14488 Alpha virt. eigenvalues -- 3.14872 3.15683 3.16246 3.21185 3.22923 Alpha virt. eigenvalues -- 3.22975 3.23886 3.25310 3.26569 3.27718 Alpha virt. eigenvalues -- 3.28546 3.30241 3.31215 3.31950 3.32684 Alpha virt. eigenvalues -- 3.35252 3.36532 3.39211 3.39544 3.40012 Alpha virt. eigenvalues -- 3.40114 3.41350 3.42724 3.44680 3.49177 Alpha virt. eigenvalues -- 3.49663 3.50075 3.51086 3.52960 3.58825 Alpha virt. eigenvalues -- 3.59241 3.62546 3.63917 3.65534 3.68473 Alpha virt. eigenvalues -- 3.69486 3.73307 3.74382 3.76522 3.78715 Alpha virt. eigenvalues -- 3.83584 3.84030 3.84159 3.84918 3.85193 Alpha virt. eigenvalues -- 3.85530 3.85602 3.86087 3.87320 3.88484 Alpha virt. eigenvalues -- 3.89212 3.89999 3.90930 3.91570 3.92987 Alpha virt. eigenvalues -- 3.94141 3.94856 3.96108 3.97081 3.99975 Alpha virt. eigenvalues -- 4.03773 4.04391 4.04446 4.06212 4.07182 Alpha virt. eigenvalues -- 4.15327 4.18054 4.19506 4.22822 4.24099 Alpha virt. eigenvalues -- 4.24595 4.29669 4.31579 4.32378 4.32932 Alpha virt. eigenvalues -- 4.34491 4.35179 4.39280 4.39927 4.40077 Alpha virt. eigenvalues -- 4.41000 4.41273 4.55936 4.56215 4.56375 Alpha virt. eigenvalues -- 4.58190 4.58480 4.63420 4.67801 4.70068 Alpha virt. eigenvalues -- 4.70512 4.73382 4.73954 4.75303 4.75803 Alpha virt. eigenvalues -- 4.80182 4.83679 4.83818 4.84780 4.85602 Alpha virt. eigenvalues -- 4.86100 4.89175 4.94625 5.06595 5.06974 Alpha virt. eigenvalues -- 5.13141 5.13400 5.14534 5.20682 5.21754 Alpha virt. eigenvalues -- 5.28691 5.29432 5.33183 5.42669 5.43824 Alpha virt. eigenvalues -- 5.51226 5.54413 5.55544 5.61990 5.63418 Alpha virt. eigenvalues -- 5.68215 5.69459 5.71818 5.84829 5.85509 Alpha virt. eigenvalues -- 5.90351 6.04975 6.23217 6.24097 6.31050 Alpha virt. eigenvalues -- 6.87258 7.74586 7.79543 8.08455 8.10825 Alpha virt. eigenvalues -- 8.13019 8.13964 8.14449 8.14511 8.15844 Alpha virt. eigenvalues -- 8.15988 8.17573 8.18024 8.18353 8.19172 Alpha virt. eigenvalues -- 8.19718 8.20014 8.21092 8.21834 8.23456 Alpha virt. eigenvalues -- 8.23932 8.24159 8.25131 8.25918 8.27878 Alpha virt. eigenvalues -- 8.28272 8.29590 8.30021 8.30343 8.31595 Alpha virt. eigenvalues -- 8.31886 8.32575 8.33313 8.34591 8.35688 Alpha virt. eigenvalues -- 8.35745 8.47477 8.47853 9.41749 9.46324 Alpha virt. eigenvalues -- 9.49817 9.54187 9.57397 9.58529 10.80827 Alpha virt. eigenvalues -- 10.82352 10.84176 10.84719 10.85116 10.85570 Alpha virt. eigenvalues -- 10.86302 10.88469 10.89842 10.91607 10.93826 Alpha virt. eigenvalues -- 10.95209 11.01197 11.05341 11.06502 11.10870 Alpha virt. eigenvalues -- 11.19005 11.21615 11.25109 11.26891 11.44871 Alpha virt. eigenvalues -- 22.52134 22.66953 23.25360 23.25751 23.35040 Alpha virt. eigenvalues -- 23.36330 24.20469 24.99671 25.01335 25.05921 Alpha virt. eigenvalues -- 25.26882 25.29525 25.53769 26.82800 32.24580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.925987 -0.000966 0.296354 0.002302 -0.000245 -0.000043 2 Cl -0.000966 16.787401 -0.011142 -0.000000 0.000000 -0.000000 3 Cl 0.296354 -0.011142 16.704598 -0.000000 0.000001 -0.000000 4 Cl 0.002302 -0.000000 -0.000000 16.519697 0.404839 -0.052713 5 C -0.000245 0.000000 0.000001 0.404839 4.802297 0.868699 6 N -0.000043 -0.000000 -0.000000 -0.052713 0.868699 6.235188 7 C 0.000103 0.000053 -0.000003 -0.001949 -0.001835 -0.000235 8 C -0.000201 -0.000004 0.000001 -0.000363 0.004495 -0.001985 9 C -0.000644 0.000034 -0.000183 -0.001043 -0.001184 -0.000610 10 C 0.003004 0.000592 -0.001983 -0.000453 -0.000129 0.000012 11 C 0.000975 -0.011181 0.000144 0.001290 -0.000011 0.000015 12 C -0.000195 0.000937 0.000061 -0.001815 0.000007 -0.000013 13 H 0.000003 -0.000000 -0.000000 0.000297 0.000061 -0.000003 14 H -0.000006 -0.000000 0.000000 -0.000688 0.000300 0.001777 15 H -0.000015 0.000000 -0.000003 -0.000290 0.000219 0.000205 16 H 0.000264 0.000223 0.001747 0.000009 -0.000005 -0.000001 17 H -0.000062 0.009087 -0.000035 0.000014 0.000000 0.000000 18 H -0.000005 0.000231 0.000000 -0.000151 -0.000000 0.000000 19 Al 0.014427 0.472792 0.224415 -0.000043 0.000001 -0.000000 20 Cl 0.220229 -0.009265 -0.041613 -0.000573 -0.000024 -0.000001 21 Cl -0.001920 -0.015291 -0.014518 0.000000 0.000000 0.000000 22 Cl 0.479213 0.000001 -0.008841 -0.001841 0.002025 -0.000135 23 Cl 0.472182 -0.000009 -0.012507 -0.000012 -0.000004 0.000000 7 8 9 10 11 12 1 Al 0.000103 -0.000201 -0.000644 0.003004 0.000975 -0.000195 2 Cl 0.000053 -0.000004 0.000034 0.000592 -0.011181 0.000937 3 Cl -0.000003 0.000001 -0.000183 -0.001983 0.000144 0.000061 4 Cl -0.001949 -0.000363 -0.001043 -0.000453 0.001290 -0.001815 5 C -0.001835 0.004495 -0.001184 -0.000129 -0.000011 0.000007 6 N -0.000235 -0.001985 -0.000610 0.000012 0.000015 -0.000013 7 C 4.976130 0.412748 -0.040699 -0.044606 -0.031063 0.461287 8 C 0.412748 5.099542 0.414852 -0.006035 -0.058088 -0.025104 9 C -0.040699 0.414852 4.990691 0.404486 -0.028653 -0.026146 10 C -0.044606 -0.006035 0.404486 5.117160 0.383296 -0.018477 11 C -0.031063 -0.058088 -0.028653 0.383296 5.072103 0.441740 12 C 0.461287 -0.025104 -0.026146 -0.018477 0.441740 4.945850 13 H 0.449588 -0.044286 0.008853 -0.003506 0.009431 -0.042072 14 H -0.040633 0.451736 -0.046257 0.009141 -0.003487 0.007903 15 H 0.007494 -0.033264 0.442944 -0.045027 0.007646 -0.002555 16 H -0.001168 0.004875 -0.028500 0.428647 -0.030196 0.004249 17 H 0.003776 -0.001250 0.003129 -0.040804 0.429249 -0.029582 18 H -0.036637 0.007656 -0.002435 0.008502 -0.039650 0.441662 19 Al 0.000116 -0.000112 0.000077 -0.000048 0.002811 0.000135 20 Cl 0.001200 -0.000650 0.001046 -0.004967 -0.000332 -0.001459 21 Cl 0.000000 0.000000 -0.000000 -0.000007 -0.000038 0.000002 22 Cl 0.000462 -0.002462 -0.001844 -0.008965 0.000590 -0.000015 23 Cl 0.000001 -0.000001 0.000024 -0.000084 0.000023 -0.000003 13 14 15 16 17 18 1 Al 0.000003 -0.000006 -0.000015 0.000264 -0.000062 -0.000005 2 Cl -0.000000 -0.000000 0.000000 0.000223 0.009087 0.000231 3 Cl -0.000000 0.000000 -0.000003 0.001747 -0.000035 0.000000 4 Cl 0.000297 -0.000688 -0.000290 0.000009 0.000014 -0.000151 5 C 0.000061 0.000300 0.000219 -0.000005 0.000000 -0.000000 6 N -0.000003 0.001777 0.000205 -0.000001 0.000000 0.000000 7 C 0.449588 -0.040633 0.007494 -0.001168 0.003776 -0.036637 8 C -0.044286 0.451736 -0.033264 0.004875 -0.001250 0.007656 9 C 0.008853 -0.046257 0.442944 -0.028500 0.003129 -0.002435 10 C -0.003506 0.009141 -0.045027 0.428647 -0.040804 0.008502 11 C 0.009431 -0.003487 0.007646 -0.030196 0.429249 -0.039650 12 C -0.042072 0.007903 -0.002555 0.004249 -0.029582 0.441662 13 H 0.488854 -0.004253 -0.000103 0.000030 -0.000140 -0.004384 14 H -0.004253 0.478430 -0.003900 -0.000104 0.000036 -0.000107 15 H -0.000103 -0.003900 0.483413 -0.002948 -0.000143 0.000027 16 H 0.000030 -0.000104 -0.002948 0.475117 -0.002415 -0.000126 17 H -0.000140 0.000036 -0.000143 -0.002415 0.468367 -0.004085 18 H -0.004384 -0.000107 0.000027 -0.000126 -0.004085 0.489927 19 Al 0.000000 -0.000000 0.000004 0.000353 -0.000349 0.000056 20 Cl 0.000016 -0.000004 0.000030 -0.000176 -0.001906 -0.000118 21 Cl -0.000000 0.000000 -0.000000 0.000003 0.000035 -0.000000 22 Cl 0.000001 -0.000058 0.002855 -0.001901 0.000056 0.000001 23 Cl 0.000000 -0.000000 0.000001 -0.000014 0.000000 -0.000000 19 20 21 22 23 1 Al 0.014427 0.220229 -0.001920 0.479213 0.472182 2 Cl 0.472792 -0.009265 -0.015291 0.000001 -0.000009 3 Cl 0.224415 -0.041613 -0.014518 -0.008841 -0.012507 4 Cl -0.000043 -0.000573 0.000000 -0.001841 -0.000012 5 C 0.000001 -0.000024 0.000000 0.002025 -0.000004 6 N -0.000000 -0.000001 0.000000 -0.000135 0.000000 7 C 0.000116 0.001200 0.000000 0.000462 0.000001 8 C -0.000112 -0.000650 0.000000 -0.002462 -0.000001 9 C 0.000077 0.001046 -0.000000 -0.001844 0.000024 10 C -0.000048 -0.004967 -0.000007 -0.008965 -0.000084 11 C 0.002811 -0.000332 -0.000038 0.000590 0.000023 12 C 0.000135 -0.001459 0.000002 -0.000015 -0.000003 13 H 0.000000 0.000016 -0.000000 0.000001 0.000000 14 H -0.000000 -0.000004 0.000000 -0.000058 -0.000000 15 H 0.000004 0.000030 -0.000000 0.002855 0.000001 16 H 0.000353 -0.000176 0.000003 -0.001901 -0.000014 17 H -0.000349 -0.001906 0.000035 0.000056 0.000000 18 H 0.000056 -0.000118 -0.000000 0.000001 -0.000000 19 Al 10.921175 0.304917 0.471685 -0.001164 0.000401 20 Cl 0.304917 16.702293 -0.009524 -0.009330 -0.022545 21 Cl 0.471685 -0.009524 16.811108 -0.000003 -0.000708 22 Cl -0.001164 -0.009330 -0.000003 16.762705 -0.010437 23 Cl 0.000401 -0.022545 -0.000708 -0.010437 16.813120 Mulliken charges: 1 1 Al 0.589258 2 Cl -0.223496 3 Cl -0.136493 4 Cl 0.133488 5 C -0.079505 6 N -0.050157 7 C -0.114130 8 C -0.222100 9 C -0.087941 10 C -0.179751 11 C -0.146613 12 C -0.156399 13 H 0.141613 14 H 0.150175 15 H 0.143412 16 H 0.152039 17 H 0.167021 18 H 0.139637 19 Al 0.588351 20 Cl -0.127244 21 Cl -0.240823 22 Cl -0.200915 23 Cl -0.239428 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.589258 2 Cl -0.223496 3 Cl -0.136493 4 Cl 0.133488 5 C -0.079505 6 N -0.050157 7 C 0.027483 8 C -0.071926 9 C 0.055471 10 C -0.027712 11 C 0.020409 12 C -0.016761 19 Al 0.588351 20 Cl -0.127244 21 Cl -0.240823 22 Cl -0.200915 23 Cl -0.239428 Electronic spatial extent (au): = 9120.3452 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4705 Y= 1.6789 Z= 1.3788 Tot= 2.6234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6199 YY= -173.5108 ZZ= -148.8775 XY= -8.0693 XZ= -12.6402 YZ= 4.4527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2838 YY= -1.1747 ZZ= 23.4585 XY= -8.0693 XZ= -12.6402 YZ= 4.4527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.0167 YYY= -11.1457 ZZZ= 12.9293 XYY= 18.1556 XXY= 59.5830 XXZ= 10.9427 XZZ= 0.1515 YZZ= -9.1547 YYZ= 19.4724 XYZ= -0.8250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8766.2432 YYYY= -3515.7782 ZZZZ= -1248.5782 XXXY= -402.6001 XXXZ= -178.7690 YYYX= 37.3705 YYYZ= 60.5487 ZZZX= -55.3496 ZZZY= 18.6198 XXYY= -2013.0238 XXZZ= -1407.9949 YYZZ= -763.8846 XXYZ= 23.1431 YYXZ= -75.6647 ZZXY= 22.0383 N-N= 2.442142860321D+03 E-N=-1.445655462156D+04 KE= 4.024649472398D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25830 LenP2D= 56746. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006662480 -0.001726290 0.009437060 2 17 0.001720087 0.005655800 0.003750560 3 17 0.001559247 0.001405292 0.008097721 4 17 -0.010682751 -0.003064258 0.002739753 5 6 -0.043381190 -0.011832123 0.015321608 6 7 0.053411975 0.015140503 -0.017778716 7 6 -0.002696290 0.000400413 -0.001951531 8 6 -0.002218648 -0.000348332 -0.000570454 9 6 -0.002298413 -0.002333086 0.000667454 10 6 0.003004188 -0.001235243 0.001587517 11 6 0.002902059 0.000494603 0.000677924 12 6 0.002654623 0.001544707 -0.000940870 13 1 -0.001514634 0.000929546 -0.002102801 14 1 -0.003631739 -0.001069490 -0.000867436 15 1 -0.001515472 -0.002279344 0.001513652 16 1 0.001699403 -0.001190330 0.002336606 17 1 0.003701898 0.000142186 0.000602371 18 1 0.001648993 0.001537333 -0.001523041 19 13 -0.003787773 0.005606689 -0.010112995 20 17 -0.004004239 -0.001024358 -0.004676636 21 17 0.011658515 -0.004893509 0.001966836 22 17 -0.008990600 0.003466577 -0.000013060 23 17 0.007423238 -0.005327284 -0.008161522 ------------------------------------------------------------------- Cartesian Forces: Max 0.053411975 RMS 0.009897268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 42 DE= -9.83D-03 DEPred=-2.49D-02 R= 3.95D-01 Trust test= 3.95D-01 RLast= 1.36D+00 DXMaxT set to 1.36D+00 ITU= 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 ITU= 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 ITU= 1 0 Eigenvalues --- -0.00040 0.00022 0.00064 0.00083 0.00089 Eigenvalues --- 0.00168 0.00202 0.00232 0.00255 0.00285 Eigenvalues --- 0.00487 0.00726 0.00833 0.01583 0.01586 Eigenvalues --- 0.01743 0.02363 0.02753 0.03250 0.03382 Eigenvalues --- 0.04606 0.05345 0.06448 0.06780 0.06792 Eigenvalues --- 0.06819 0.07058 0.07089 0.07105 0.07604 Eigenvalues --- 0.09477 0.09528 0.09562 0.10454 0.12684 Eigenvalues --- 0.12756 0.16356 0.18242 0.20282 0.23080 Eigenvalues --- 0.26567 0.29747 0.29762 0.31048 0.33740 Eigenvalues --- 0.42454 0.43458 0.43566 0.58471 0.58734 Eigenvalues --- 0.64372 0.66050 0.67266 0.67319 0.76142 Eigenvalues --- 0.99236 1.07742 1.21604 1.21706 1.46730 Eigenvalues --- 1.57566 1.57618 2.90323 RFO step: Lambda=-5.71645698D-03 EMin=-3.97517297D-04 Quartic linear search produced a step of -0.24745. B after Tr= 0.000440 0.012670 -0.005083 Rot= 0.999996 -0.001489 0.002592 0.000067 Ang= -0.34 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.11729 -0.00666 0.03722 -0.18809 -0.14355 -3.26084 Y1 4.90703 -0.00173 0.01145 -0.07674 -0.04860 4.85842 Z1 -1.33262 0.00944 -0.00980 0.14274 0.12536 -1.20726 X2 -7.58537 0.00172 -0.01850 0.02710 0.01702 -7.56835 Y2 -3.27236 0.00566 0.00046 0.01754 0.03652 -3.23584 Z2 -1.59132 0.00375 0.00858 -0.01626 -0.06170 -1.65303 X3 -5.52007 0.00156 0.05020 -0.11695 -0.04435 -5.56442 Y3 2.72980 0.00141 -0.03875 0.05085 0.03793 2.76773 Z3 -4.11188 0.00810 0.06864 -0.11198 -0.06914 -4.18101 X4 2.86852 -0.01068 -0.08061 0.32677 0.22111 3.08963 Y4 2.55151 -0.00306 0.03280 0.00470 0.03490 2.58641 Z4 4.71538 0.00274 -0.00876 0.26694 0.27687 4.99224 X5 5.64625 -0.04338 -0.07098 0.32054 0.23023 5.87648 Y5 3.33216 -0.01183 0.02182 -0.05485 -0.03277 3.29938 Z5 3.77521 0.01532 -0.04035 0.14482 0.13971 3.91492 X6 7.61420 0.05341 -0.05313 0.32896 0.26030 7.87451 Y6 3.92684 0.01514 -0.00647 -0.10604 -0.11037 3.81647 Z6 3.21560 -0.01778 -0.10797 0.04541 -0.01544 3.20016 X7 3.46175 -0.00270 -0.01746 0.04876 0.02219 3.48394 Y7 -3.74680 0.00040 -0.00750 0.02017 0.01967 -3.72712 Z7 1.74408 -0.00195 0.00349 -0.00565 -0.00029 1.74379 X8 4.78258 -0.00222 0.00446 -0.02902 -0.02502 4.75756 Y8 -2.11673 -0.00035 -0.01998 0.04270 0.03439 -2.08234 Z8 0.14992 -0.00057 0.01930 -0.05878 -0.02615 0.12377 X9 3.56706 -0.00230 0.03392 -0.11068 -0.06640 3.50066 Y9 -1.03536 -0.00233 -0.00985 -0.01232 -0.00418 -1.03954 Z9 -1.91810 0.00067 0.01575 -0.04647 -0.02083 -1.93892 X10 1.03621 0.00300 0.04111 -0.11510 -0.06136 0.97485 Y10 -1.59997 -0.00124 0.01310 -0.08755 -0.05478 -1.65475 Z10 -2.40749 0.00159 -0.00334 0.01794 0.00955 -2.39793 X11 -0.28278 0.00290 0.01970 -0.03733 -0.01363 -0.29641 Y11 -3.22720 0.00049 0.02451 -0.10897 -0.06945 -3.29665 Z11 -0.81715 0.00068 -0.01924 0.07044 0.03471 -0.78244 X12 0.92796 0.00265 -0.00991 0.04430 0.02748 0.95544 Y12 -4.29551 0.00154 0.01440 -0.05519 -0.03213 -4.32764 Z12 1.26534 -0.00094 -0.01613 0.05880 0.02963 1.29497 X13 4.40594 -0.00151 -0.03968 0.11284 0.05557 4.46151 Y13 -4.57648 0.00093 -0.01635 0.06212 0.04782 -4.52866 Z13 3.36648 -0.00210 0.00572 -0.01506 -0.00476 3.36171 X14 6.75199 -0.00363 -0.00027 -0.02560 -0.02811 6.72388 Y14 -1.67099 -0.00107 -0.03888 0.10406 0.07553 -1.59546 Z14 0.53491 -0.00087 0.03352 -0.10868 -0.05017 0.48474 X15 4.58461 -0.00152 0.05184 -0.17266 -0.10381 4.48080 Y15 0.26083 -0.00228 -0.02095 0.00765 0.00827 0.26910 Z15 -3.14220 0.00151 0.02729 -0.08591 -0.03978 -3.18198 X16 0.08991 0.00170 0.06329 -0.18138 -0.09702 -0.00711 Y16 -0.76224 -0.00119 0.02173 -0.12527 -0.07895 -0.84120 Z16 -4.02569 0.00234 -0.00586 0.03096 0.01736 -4.00834 X17 -2.25718 0.00370 0.02515 -0.04058 -0.00971 -2.26689 Y17 -3.65107 0.00014 0.03906 -0.16621 -0.11084 -3.76191 Z17 -1.19193 0.00060 -0.03458 0.12026 0.05758 -1.13436 X18 -0.10694 0.00165 -0.02706 0.10524 0.06451 -0.04243 Y18 -5.55271 0.00154 0.02346 -0.07421 -0.04575 -5.59845 Z18 2.51447 -0.00152 -0.02878 0.09922 0.04846 2.56294 X19 -7.41745 -0.00379 -0.00225 0.00057 0.00282 -7.41463 Y19 0.57952 0.00561 -0.01380 0.04628 0.04842 0.62794 Z19 -0.62661 -0.01011 0.04477 -0.16549 -0.16242 -0.78903 X20 -4.15933 -0.00400 -0.07234 0.15185 0.07215 -4.08718 Y20 1.83642 -0.00102 -0.06758 0.17762 0.11864 1.95506 Z20 1.78334 -0.00468 0.09262 -0.31406 -0.24190 1.54144 X21 -10.93732 0.01166 0.02890 0.00338 0.03400 -10.90332 Y21 2.45180 -0.00489 0.01722 -0.00528 0.02663 2.47843 Z21 -0.11596 0.00197 -0.00174 -0.04084 -0.09684 -0.21280 X22 0.78264 -0.00899 -0.02665 -0.17133 -0.18716 0.59548 Y22 4.92003 0.00347 0.06778 -0.03806 0.04788 4.96792 Z22 -2.01745 -0.00001 -0.10464 0.23940 0.14749 -1.86996 X23 -5.13588 0.00742 0.06303 -0.29108 -0.22727 -5.36315 Y23 8.01148 -0.00533 -0.04769 0.08595 0.05122 8.06270 Z23 0.23369 -0.00816 0.06152 -0.14994 -0.09732 0.13637 Item Value Threshold Converged? Maximum Force 0.053412 0.000450 NO RMS Force 0.009897 0.000300 NO Maximum Displacement 0.276869 0.001800 NO RMS Displacement 0.098133 0.001200 NO Predicted change in Energy=-5.664334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.725560 2.570967 -0.638852 2 17 0 -4.004998 -1.712331 -0.874744 3 17 0 -2.944564 1.464620 -2.212497 4 17 0 1.634961 1.368667 2.641782 5 6 0 3.109697 1.745958 2.071687 6 7 0 4.167009 2.019589 1.693450 7 6 0 1.843622 -1.972309 0.922775 8 6 0 2.517592 -1.101927 0.065497 9 6 0 1.852469 -0.550100 -1.026034 10 6 0 0.515866 -0.875654 -1.268931 11 6 0 -0.156856 -1.744512 -0.414050 12 6 0 0.505600 -2.290088 0.685268 13 1 0 2.360928 -2.396462 1.778942 14 1 0 3.558126 -0.844280 0.256514 15 1 0 2.371136 0.142400 -1.683830 16 1 0 -0.003763 -0.445141 -2.121120 17 1 0 -1.199585 -1.990718 -0.600275 18 1 0 -0.022453 -2.962574 1.356247 19 13 0 -3.923655 0.332293 -0.417536 20 17 0 -2.162841 1.034573 0.815695 21 17 0 -5.769788 1.311528 -0.112611 22 17 0 0.315115 2.628909 -0.989540 23 17 0 -2.838056 4.266595 0.072163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.857790 0.000000 3 Cl 2.277352 3.606538 0.000000 4 Cl 4.847803 7.325820 6.674225 0.000000 5 C 5.604229 8.441570 7.422093 1.625485 0.000000 6 N 6.361291 9.343690 8.132582 2.781061 1.155788 7 C 5.984906 6.124135 6.676013 3.763064 4.092488 8 C 5.656023 6.618219 6.450703 3.676971 3.533531 9 C 4.763744 5.973574 5.336508 4.145099 4.055660 10 C 4.159349 4.614501 4.282730 4.645754 4.975997 11 C 4.597252 3.875755 4.615654 4.715994 5.388195 12 C 5.510102 4.807591 5.865024 4.299987 4.999315 13 H 6.871715 6.930735 7.680350 3.930359 4.219716 14 H 6.354757 7.696369 7.328848 3.779577 3.194570 15 H 4.875739 6.689524 5.503128 4.555942 4.149793 16 H 3.776058 4.378253 3.507684 5.353556 5.663408 17 H 4.592070 2.832521 4.193277 5.461781 6.298575 18 H 6.123812 4.732980 6.393334 4.812408 5.700219 19 Al 3.145197 2.096698 2.337235 6.428975 7.593598 20 Cl 2.160424 3.714378 3.156894 4.227235 5.466557 21 Cl 4.268360 3.583163 3.523471 7.900649 9.154515 22 Cl 2.071399 6.125595 3.671063 4.064075 4.237972 23 Cl 2.149033 6.164896 3.616916 5.916824 6.762209 6 7 8 9 10 6 N 0.000000 7 C 4.682662 0.000000 8 C 3.887759 1.395251 0.000000 9 C 4.399544 2.412595 1.392243 0.000000 10 C 5.521683 2.787322 2.416361 1.396958 0.000000 11 C 6.107849 2.416796 2.792051 2.416305 1.392225 12 C 5.744185 1.395599 2.417427 2.787502 2.412390 13 H 4.771871 1.086523 2.153197 3.396391 3.873840 14 H 3.261483 2.157748 1.088844 2.154237 3.403427 15 H 4.260871 3.397743 2.151730 1.086861 2.156525 16 H 6.166132 3.874322 3.401454 2.157737 1.087006 17 H 7.081248 3.403106 3.879511 3.401718 2.152497 18 H 6.518224 2.156562 3.402921 3.874355 3.396555 19 Al 8.530069 6.353670 6.616643 5.874734 4.679034 20 Cl 6.465889 5.010445 5.199412 4.693173 3.894882 21 Cl 10.124384 8.355814 8.633490 7.899291 6.755020 22 Cl 4.733582 5.211957 4.459052 3.531415 3.521410 23 Cl 7.533163 7.846374 7.583141 6.812313 6.284111 11 12 13 14 15 11 C 0.000000 12 C 1.394633 0.000000 13 H 3.401982 2.156311 0.000000 14 H 3.880872 3.404718 2.482003 0.000000 15 H 3.400518 3.874255 4.293800 2.479399 0.000000 16 H 2.150788 3.396924 4.960837 4.301106 2.485271 17 H 1.087465 2.156362 4.301459 4.968322 4.298178 18 H 2.153066 1.086872 2.485891 4.303153 4.961069 19 Al 4.301385 5.264158 7.194901 7.603665 6.423702 20 Cl 3.641368 4.265085 5.758848 6.047499 5.253622 21 Cl 6.398067 7.279337 9.134315 9.580905 8.373185 22 Cl 4.436300 5.199789 6.091322 4.912517 3.300301 23 Cl 6.599897 7.385528 8.621999 8.189394 6.872275 16 17 18 19 20 16 H 0.000000 17 H 2.476241 0.000000 18 H 4.293006 2.481557 0.000000 19 Al 4.344210 3.584736 5.405723 0.000000 20 Cl 3.933962 3.476380 4.566251 2.261531 0.000000 21 Cl 6.353506 5.659453 7.311454 2.111892 3.734772 22 Cl 3.291192 4.877172 6.073003 4.854772 3.455583 23 Cl 5.919811 6.503132 7.863675 4.110604 3.384483 21 22 23 21 Cl 0.000000 22 Cl 6.287332 0.000000 23 Cl 4.166727 3.708330 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.807291 -1.544819 -0.622731 2 17 0 2.626800 2.880016 0.218901 3 17 0 2.267896 -0.159958 -1.688154 4 17 0 -3.380344 -1.018697 1.762242 5 6 0 -4.615837 -1.419287 0.784855 6 7 0 -5.509057 -1.713585 0.112996 7 6 0 -3.481914 2.496214 0.422193 8 6 0 -3.824347 1.701116 -0.672013 9 6 0 -2.851412 1.344553 -1.601852 10 6 0 -1.536950 1.790971 -1.445669 11 6 0 -1.194954 2.584789 -0.354256 12 6 0 -2.166671 2.934333 0.583074 13 1 0 -4.239949 2.767608 1.151755 14 1 0 -4.847708 1.349173 -0.792212 15 1 0 -3.113137 0.709987 -2.444521 16 1 0 -0.777048 1.512927 -2.171495 17 1 0 -0.169543 2.924942 -0.230124 18 1 0 -1.897244 3.548031 1.438688 19 13 0 2.639045 0.792425 0.413722 20 17 0 0.702953 -0.185760 1.053426 21 17 0 4.436284 -0.088023 1.088132 22 17 0 -1.060602 -1.697568 -1.504964 23 17 0 1.868080 -3.237810 0.169009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2799944 0.1393801 0.1128783 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2441.5382016271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2441.5187080631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25741 LenP2D= 56485. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.45D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999928 -0.007517 0.008131 -0.004729 Ang= -1.38 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22081107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2701. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2685 2390. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 510 162. Error on total polarization charges = 0.01973 SCF Done: E(RwB97XD) = -4031.89761885 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77528-101.75263-101.73827-101.69696-101.69400 Alpha occ. eigenvalues -- -101.69304-101.68642 -56.27638 -56.26395 -14.46327 Alpha occ. eigenvalues -- -10.39233 -10.29312 -10.29277 -10.29265 -10.29226 Alpha occ. eigenvalues -- -10.29200 -10.29165 -9.65898 -9.64128 -9.62541 Alpha occ. eigenvalues -- -9.58413 -9.58159 -9.58004 -9.57321 -7.40667 Alpha occ. eigenvalues -- -7.39618 -7.39616 -7.38329 -7.38224 -7.37957 Alpha occ. eigenvalues -- -7.36728 -7.36667 -7.36390 -7.32727 -7.32464 Alpha occ. eigenvalues -- -7.32346 -7.32329 -7.32321 -7.32094 -7.32074 Alpha occ. eigenvalues -- -7.31938 -7.31922 -7.31632 -7.31257 -7.31248 Alpha occ. eigenvalues -- -4.34193 -4.33114 -2.88289 -2.88111 -2.87972 Alpha occ. eigenvalues -- -2.87200 -2.87065 -2.86882 -1.06462 -1.00470 Alpha occ. eigenvalues -- -0.99815 -0.96215 -0.96013 -0.92793 -0.92424 Alpha occ. eigenvalues -- -0.91625 -0.90985 -0.84922 -0.84799 -0.69954 Alpha occ. eigenvalues -- -0.69883 -0.66187 -0.61768 -0.58756 -0.58414 Alpha occ. eigenvalues -- -0.55087 -0.53714 -0.53025 -0.52904 -0.52682 Alpha occ. eigenvalues -- -0.51534 -0.50964 -0.50748 -0.50643 -0.49048 Alpha occ. eigenvalues -- -0.48395 -0.48147 -0.47288 -0.46599 -0.45996 Alpha occ. eigenvalues -- -0.45154 -0.43936 -0.43437 -0.43001 -0.42706 Alpha occ. eigenvalues -- -0.42514 -0.42452 -0.42023 -0.41698 -0.41679 Alpha occ. eigenvalues -- -0.41274 -0.41266 -0.40863 -0.33688 -0.33472 Alpha virt. eigenvalues -- 0.02513 0.04416 0.04839 0.05071 0.06520 Alpha virt. eigenvalues -- 0.06804 0.07873 0.07951 0.08818 0.09727 Alpha virt. eigenvalues -- 0.11156 0.12102 0.12245 0.12780 0.14089 Alpha virt. eigenvalues -- 0.15376 0.16083 0.16582 0.17516 0.17824 Alpha virt. eigenvalues -- 0.18350 0.19113 0.19674 0.20138 0.21048 Alpha virt. eigenvalues -- 0.21178 0.21397 0.22010 0.23017 0.23262 Alpha virt. eigenvalues -- 0.24132 0.25184 0.25429 0.25802 0.27075 Alpha virt. eigenvalues -- 0.27316 0.28146 0.28899 0.29183 0.29603 Alpha virt. eigenvalues -- 0.29816 0.30294 0.30526 0.30806 0.31361 Alpha virt. eigenvalues -- 0.31808 0.32405 0.32888 0.33691 0.34094 Alpha virt. eigenvalues -- 0.34454 0.34544 0.36412 0.37112 0.37261 Alpha virt. eigenvalues -- 0.37625 0.38459 0.39072 0.39477 0.40409 Alpha virt. eigenvalues -- 0.40617 0.41016 0.41143 0.41593 0.41638 Alpha virt. eigenvalues -- 0.41987 0.42236 0.42461 0.43066 0.44035 Alpha virt. eigenvalues -- 0.44578 0.45246 0.45692 0.46209 0.46875 Alpha virt. eigenvalues -- 0.48043 0.48415 0.49008 0.49460 0.49705 Alpha virt. eigenvalues -- 0.50041 0.50292 0.50487 0.50987 0.51309 Alpha virt. eigenvalues -- 0.52227 0.52416 0.52926 0.53357 0.53844 Alpha virt. eigenvalues -- 0.54559 0.55280 0.55555 0.56024 0.56207 Alpha virt. eigenvalues -- 0.56728 0.57087 0.57624 0.58466 0.59090 Alpha virt. eigenvalues -- 0.59537 0.59801 0.60177 0.60331 0.61038 Alpha virt. eigenvalues -- 0.61999 0.62008 0.62984 0.63370 0.63643 Alpha virt. eigenvalues -- 0.64090 0.65030 0.65348 0.65932 0.66780 Alpha virt. eigenvalues -- 0.67604 0.68225 0.68492 0.68898 0.69891 Alpha virt. eigenvalues -- 0.71218 0.71399 0.71743 0.72593 0.72809 Alpha virt. eigenvalues -- 0.73427 0.75576 0.75907 0.76403 0.76780 Alpha virt. eigenvalues -- 0.77701 0.78641 0.79166 0.79655 0.80182 Alpha virt. eigenvalues -- 0.80885 0.81415 0.82296 0.82786 0.83627 Alpha virt. eigenvalues -- 0.83676 0.84703 0.85446 0.85993 0.86418 Alpha virt. eigenvalues -- 0.87005 0.87851 0.88547 0.89057 0.90113 Alpha virt. eigenvalues -- 0.90611 0.92268 0.92990 0.93672 0.95458 Alpha virt. eigenvalues -- 0.97174 0.98034 0.98562 1.01437 1.02570 Alpha virt. eigenvalues -- 1.04432 1.05042 1.05351 1.05779 1.06261 Alpha virt. eigenvalues -- 1.06959 1.07359 1.08467 1.09175 1.09877 Alpha virt. eigenvalues -- 1.10563 1.11258 1.11645 1.13110 1.14029 Alpha virt. eigenvalues -- 1.14688 1.14937 1.15557 1.15936 1.16636 Alpha virt. eigenvalues -- 1.16825 1.17360 1.17704 1.17997 1.18320 Alpha virt. eigenvalues -- 1.18598 1.19116 1.19412 1.21403 1.21693 Alpha virt. eigenvalues -- 1.22341 1.24497 1.25125 1.25852 1.26665 Alpha virt. eigenvalues -- 1.27274 1.28067 1.28639 1.29826 1.31781 Alpha virt. eigenvalues -- 1.32350 1.33256 1.34290 1.34486 1.35810 Alpha virt. eigenvalues -- 1.37607 1.37995 1.39643 1.42435 1.42637 Alpha virt. eigenvalues -- 1.42994 1.44818 1.45407 1.46932 1.48529 Alpha virt. eigenvalues -- 1.51147 1.54694 1.56568 1.57049 1.58124 Alpha virt. eigenvalues -- 1.59799 1.61413 1.65486 1.66222 1.68043 Alpha virt. eigenvalues -- 1.68237 1.68741 1.70923 1.71327 1.74301 Alpha virt. eigenvalues -- 1.76777 1.77454 1.80940 1.82007 1.82195 Alpha virt. eigenvalues -- 1.82460 1.83005 1.83557 1.83606 1.84428 Alpha virt. eigenvalues -- 1.84876 1.84997 1.85358 1.86301 1.86646 Alpha virt. eigenvalues -- 1.87563 1.88058 1.88267 1.88643 1.89398 Alpha virt. eigenvalues -- 1.90149 1.90593 1.90745 1.91565 1.92824 Alpha virt. eigenvalues -- 1.93324 1.95034 1.95325 1.96012 1.96780 Alpha virt. eigenvalues -- 1.97130 1.97668 1.98342 1.99259 1.99383 Alpha virt. eigenvalues -- 2.00617 2.01072 2.01298 2.01517 2.02348 Alpha virt. eigenvalues -- 2.02737 2.03910 2.04155 2.04939 2.05809 Alpha virt. eigenvalues -- 2.06434 2.06694 2.08513 2.09808 2.10004 Alpha virt. eigenvalues -- 2.10186 2.10753 2.11891 2.12202 2.12741 Alpha virt. eigenvalues -- 2.12947 2.13254 2.13586 2.13819 2.14277 Alpha virt. eigenvalues -- 2.14756 2.15445 2.15723 2.16066 2.16265 Alpha virt. eigenvalues -- 2.16571 2.16836 2.17027 2.17143 2.17561 Alpha virt. eigenvalues -- 2.18018 2.18622 2.19983 2.21054 2.21415 Alpha virt. eigenvalues -- 2.22271 2.23863 2.25522 2.25891 2.26171 Alpha virt. eigenvalues -- 2.26697 2.27683 2.28945 2.29293 2.29879 Alpha virt. eigenvalues -- 2.30565 2.31238 2.31583 2.32210 2.32839 Alpha virt. eigenvalues -- 2.33718 2.34035 2.34923 2.35311 2.35865 Alpha virt. eigenvalues -- 2.35903 2.36402 2.36813 2.37295 2.37697 Alpha virt. eigenvalues -- 2.38263 2.38561 2.39406 2.39798 2.40879 Alpha virt. eigenvalues -- 2.42213 2.42353 2.43708 2.44653 2.45096 Alpha virt. eigenvalues -- 2.45326 2.45679 2.46430 2.46874 2.47680 Alpha virt. eigenvalues -- 2.48974 2.49791 2.50835 2.51764 2.51922 Alpha virt. eigenvalues -- 2.53887 2.54318 2.55175 2.55609 2.59263 Alpha virt. eigenvalues -- 2.61099 2.61485 2.62243 2.66809 2.67544 Alpha virt. eigenvalues -- 2.69106 2.70630 2.70993 2.71683 2.73453 Alpha virt. eigenvalues -- 2.74335 2.75419 2.76306 2.78344 2.78739 Alpha virt. eigenvalues -- 2.79186 2.81702 2.83093 2.83846 2.85024 Alpha virt. eigenvalues -- 2.85459 2.86406 2.87738 2.89731 2.91025 Alpha virt. eigenvalues -- 2.91447 2.92042 2.93246 2.95098 2.96464 Alpha virt. eigenvalues -- 2.97973 2.99114 3.00142 3.00682 3.02288 Alpha virt. eigenvalues -- 3.02388 3.05483 3.05669 3.08183 3.11184 Alpha virt. eigenvalues -- 3.12310 3.12819 3.13022 3.14068 3.14497 Alpha virt. eigenvalues -- 3.14746 3.15392 3.16037 3.20863 3.22625 Alpha virt. eigenvalues -- 3.22841 3.23699 3.25123 3.26477 3.27581 Alpha virt. eigenvalues -- 3.30473 3.31052 3.31152 3.31914 3.33246 Alpha virt. eigenvalues -- 3.37372 3.39211 3.39446 3.39848 3.40021 Alpha virt. eigenvalues -- 3.41174 3.42027 3.42536 3.44466 3.49162 Alpha virt. eigenvalues -- 3.49557 3.49946 3.50926 3.52605 3.58678 Alpha virt. eigenvalues -- 3.59028 3.62371 3.63726 3.65354 3.68224 Alpha virt. eigenvalues -- 3.69305 3.70565 3.71478 3.76460 3.83497 Alpha virt. eigenvalues -- 3.83976 3.84784 3.84925 3.85289 3.85378 Alpha virt. eigenvalues -- 3.85438 3.86312 3.87694 3.88325 3.88858 Alpha virt. eigenvalues -- 3.90479 3.90651 3.91541 3.94194 3.94493 Alpha virt. eigenvalues -- 3.94883 3.96070 3.97007 3.99547 4.03294 Alpha virt. eigenvalues -- 4.03408 4.03629 4.05944 4.07019 4.09276 Alpha virt. eigenvalues -- 4.15236 4.17962 4.19268 4.22607 4.23890 Alpha virt. eigenvalues -- 4.24446 4.29579 4.31395 4.32277 4.32719 Alpha virt. eigenvalues -- 4.34288 4.34971 4.39068 4.39805 4.39899 Alpha virt. eigenvalues -- 4.40727 4.41099 4.47375 4.54808 4.55159 Alpha virt. eigenvalues -- 4.56010 4.56067 4.63248 4.67157 4.67283 Alpha virt. eigenvalues -- 4.68032 4.73191 4.73728 4.75128 4.75698 Alpha virt. eigenvalues -- 4.79785 4.83456 4.83591 4.84585 4.85466 Alpha virt. eigenvalues -- 4.85987 4.88970 4.94373 5.06380 5.06720 Alpha virt. eigenvalues -- 5.10593 5.11451 5.13336 5.20470 5.21472 Alpha virt. eigenvalues -- 5.28418 5.29141 5.32851 5.42346 5.43518 Alpha virt. eigenvalues -- 5.50372 5.51244 5.54142 5.61751 5.63076 Alpha virt. eigenvalues -- 5.63699 5.65233 5.68560 5.84553 5.85177 Alpha virt. eigenvalues -- 5.90100 5.92393 6.22857 6.23722 6.30845 Alpha virt. eigenvalues -- 6.86923 7.77692 7.88166 8.07932 8.10012 Alpha virt. eigenvalues -- 8.13036 8.14181 8.14634 8.14896 8.15757 Alpha virt. eigenvalues -- 8.16558 8.17694 8.17868 8.18064 8.19636 Alpha virt. eigenvalues -- 8.19846 8.20202 8.20480 8.21398 8.22110 Alpha virt. eigenvalues -- 8.24297 8.24683 8.25701 8.26199 8.27799 Alpha virt. eigenvalues -- 8.28635 8.30186 8.30512 8.31046 8.31802 Alpha virt. eigenvalues -- 8.32689 8.33298 8.34100 8.35167 8.35903 Alpha virt. eigenvalues -- 8.36209 8.44904 8.50033 9.42351 9.47372 Alpha virt. eigenvalues -- 9.49912 9.54353 9.58423 9.62464 10.80324 Alpha virt. eigenvalues -- 10.81925 10.83702 10.84636 10.85032 10.85443 Alpha virt. eigenvalues -- 10.86480 10.88900 10.89948 10.91769 10.93894 Alpha virt. eigenvalues -- 10.95904 11.03335 11.06843 11.10737 11.15577 Alpha virt. eigenvalues -- 11.20174 11.22241 11.25969 11.29025 11.43438 Alpha virt. eigenvalues -- 22.47463 22.65317 23.24827 23.25442 23.34582 Alpha virt. eigenvalues -- 23.35825 24.19841 25.00060 25.01384 25.06343 Alpha virt. eigenvalues -- 25.29624 25.30810 25.53960 26.59626 32.19921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.935623 -0.001104 0.279260 0.001719 -0.000193 -0.000037 2 Cl -0.001104 16.776940 -0.011277 -0.000000 0.000000 -0.000000 3 Cl 0.279260 -0.011277 16.701219 -0.000000 0.000001 -0.000000 4 Cl 0.001719 -0.000000 -0.000000 16.507947 0.403581 -0.049564 5 C -0.000193 0.000000 0.000001 0.403581 4.782016 0.846851 6 N -0.000037 -0.000000 -0.000000 -0.049564 0.846851 6.305453 7 C 0.000120 0.000043 -0.000004 -0.002661 -0.001774 -0.000221 8 C -0.000144 -0.000002 0.000002 0.001062 0.004349 -0.002364 9 C -0.000406 0.000026 -0.000216 -0.001545 -0.001008 -0.000505 10 C 0.002172 0.000535 -0.002303 0.000187 0.000041 0.000027 11 C 0.001371 -0.010860 0.000384 0.000483 -0.000032 0.000012 12 C -0.000237 0.000871 0.000068 -0.000498 -0.000005 -0.000019 13 H 0.000004 0.000000 -0.000000 0.000256 0.000088 0.000000 14 H -0.000007 -0.000000 0.000000 -0.000749 0.000058 0.002248 15 H -0.000023 0.000000 -0.000004 -0.000237 0.000187 0.000179 16 H 0.000485 0.000273 0.001925 0.000013 -0.000002 -0.000001 17 H 0.000031 0.008933 -0.000028 0.000008 -0.000000 0.000000 18 H -0.000012 0.000172 0.000000 -0.000104 0.000000 0.000000 19 Al 0.014976 0.476595 0.247750 -0.000019 0.000002 -0.000000 20 Cl 0.300929 -0.008458 -0.046879 -0.000246 -0.000014 -0.000001 21 Cl -0.002174 -0.015442 -0.016122 0.000000 0.000000 0.000000 22 Cl 0.487791 0.000001 -0.009094 -0.001022 0.001631 -0.000085 23 Cl 0.464221 -0.000009 -0.012887 -0.000009 -0.000003 0.000000 7 8 9 10 11 12 1 Al 0.000120 -0.000144 -0.000406 0.002172 0.001371 -0.000237 2 Cl 0.000043 -0.000002 0.000026 0.000535 -0.010860 0.000871 3 Cl -0.000004 0.000002 -0.000216 -0.002303 0.000384 0.000068 4 Cl -0.002661 0.001062 -0.001545 0.000187 0.000483 -0.000498 5 C -0.001774 0.004349 -0.001008 0.000041 -0.000032 -0.000005 6 N -0.000221 -0.002364 -0.000505 0.000027 0.000012 -0.000019 7 C 4.976547 0.416120 -0.040477 -0.044597 -0.030313 0.461801 8 C 0.416120 5.086720 0.420651 -0.008169 -0.057668 -0.025943 9 C -0.040477 0.420651 4.979802 0.410016 -0.029560 -0.025026 10 C -0.044597 -0.008169 0.410016 5.109591 0.382845 -0.020793 11 C -0.030313 -0.057668 -0.029560 0.382845 5.075704 0.444901 12 C 0.461801 -0.025943 -0.025026 -0.020793 0.444901 4.939631 13 H 0.448895 -0.043979 0.008652 -0.003425 0.009397 -0.041708 14 H -0.039958 0.448878 -0.044546 0.008798 -0.003321 0.007493 15 H 0.007602 -0.034072 0.442711 -0.044172 0.007735 -0.002617 16 H -0.001380 0.005336 -0.029049 0.430697 -0.032192 0.004586 17 H 0.003875 -0.001203 0.002752 -0.041965 0.428632 -0.026814 18 H -0.036505 0.007584 -0.002380 0.008269 -0.038774 0.440751 19 Al 0.000089 -0.000087 -0.000007 -0.000042 0.002555 0.000205 20 Cl 0.001353 -0.000746 0.001259 -0.006775 0.001459 -0.001949 21 Cl 0.000000 0.000000 -0.000001 -0.000011 -0.000034 0.000002 22 Cl 0.000217 -0.001704 -0.002043 -0.006687 -0.000219 0.000226 23 Cl 0.000001 -0.000001 0.000019 -0.000080 0.000019 -0.000002 13 14 15 16 17 18 1 Al 0.000004 -0.000007 -0.000023 0.000485 0.000031 -0.000012 2 Cl 0.000000 -0.000000 0.000000 0.000273 0.008933 0.000172 3 Cl -0.000000 0.000000 -0.000004 0.001925 -0.000028 0.000000 4 Cl 0.000256 -0.000749 -0.000237 0.000013 0.000008 -0.000104 5 C 0.000088 0.000058 0.000187 -0.000002 -0.000000 0.000000 6 N 0.000000 0.002248 0.000179 -0.000001 0.000000 0.000000 7 C 0.448895 -0.039958 0.007602 -0.001380 0.003875 -0.036505 8 C -0.043979 0.448878 -0.034072 0.005336 -0.001203 0.007584 9 C 0.008652 -0.044546 0.442711 -0.029049 0.002752 -0.002380 10 C -0.003425 0.008798 -0.044172 0.430697 -0.041965 0.008269 11 C 0.009397 -0.003321 0.007735 -0.032192 0.428632 -0.038774 12 C -0.041708 0.007493 -0.002617 0.004586 -0.026814 0.440751 13 H 0.488680 -0.004126 -0.000104 0.000029 -0.000141 -0.004346 14 H -0.004126 0.479031 -0.003875 -0.000106 0.000036 -0.000108 15 H -0.000104 -0.003875 0.484804 -0.003187 -0.000138 0.000026 16 H 0.000029 -0.000106 -0.003187 0.477580 -0.002565 -0.000125 17 H -0.000141 0.000036 -0.000138 -0.002565 0.466379 -0.003873 18 H -0.004346 -0.000108 0.000026 -0.000125 -0.003873 0.489372 19 Al 0.000000 -0.000000 0.000003 0.000481 -0.000660 0.000049 20 Cl 0.000015 -0.000004 0.000038 -0.000284 -0.001372 -0.000123 21 Cl -0.000000 0.000000 -0.000000 0.000003 0.000035 -0.000000 22 Cl -0.000000 -0.000050 0.002764 -0.001406 0.000027 0.000003 23 Cl 0.000000 -0.000000 0.000001 -0.000008 -0.000000 -0.000000 19 20 21 22 23 1 Al 0.014976 0.300929 -0.002174 0.487791 0.464221 2 Cl 0.476595 -0.008458 -0.015442 0.000001 -0.000009 3 Cl 0.247750 -0.046879 -0.016122 -0.009094 -0.012887 4 Cl -0.000019 -0.000246 0.000000 -0.001022 -0.000009 5 C 0.000002 -0.000014 0.000000 0.001631 -0.000003 6 N -0.000000 -0.000001 0.000000 -0.000085 0.000000 7 C 0.000089 0.001353 0.000000 0.000217 0.000001 8 C -0.000087 -0.000746 0.000000 -0.001704 -0.000001 9 C -0.000007 0.001259 -0.000001 -0.002043 0.000019 10 C -0.000042 -0.006775 -0.000011 -0.006687 -0.000080 11 C 0.002555 0.001459 -0.000034 -0.000219 0.000019 12 C 0.000205 -0.001949 0.000002 0.000226 -0.000002 13 H 0.000000 0.000015 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000004 0.000000 -0.000050 -0.000000 15 H 0.000003 0.000038 -0.000000 0.002764 0.000001 16 H 0.000481 -0.000284 0.000003 -0.001406 -0.000008 17 H -0.000660 -0.001372 0.000035 0.000027 -0.000000 18 H 0.000049 -0.000123 -0.000000 0.000003 -0.000000 19 Al 10.929976 0.277786 0.479195 -0.001070 -0.000804 20 Cl 0.277786 16.563175 -0.008900 -0.015196 -0.022425 21 Cl 0.479195 -0.008900 16.792534 -0.000006 -0.001035 22 Cl -0.001070 -0.015196 -0.000006 16.759483 -0.010654 23 Cl -0.000804 -0.022425 -0.001035 -0.010654 16.850793 Mulliken charges: 1 1 Al 0.515634 2 Cl -0.217236 3 Cl -0.131795 4 Cl 0.141398 5 C -0.035772 6 N -0.101974 7 C -0.118773 8 C -0.214619 9 C -0.089120 10 C -0.174160 11 C -0.152523 12 C -0.154925 13 H 0.141813 14 H 0.150305 15 H 0.142377 16 H 0.148895 17 H 0.168051 18 H 0.140122 19 Al 0.573026 20 Cl -0.032641 21 Cl -0.228042 22 Cl -0.202907 23 Cl -0.267135 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.515634 2 Cl -0.217236 3 Cl -0.131795 4 Cl 0.141398 5 C -0.035772 6 N -0.101974 7 C 0.023040 8 C -0.064314 9 C 0.053257 10 C -0.025265 11 C 0.015529 12 C -0.014803 19 Al 0.573026 20 Cl -0.032641 21 Cl -0.228042 22 Cl -0.202907 23 Cl -0.267135 Electronic spatial extent (au): = 9257.2800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3182 Y= 2.3243 Z= 2.3021 Tot= 3.5269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9958 YY= -175.0331 ZZ= -148.7447 XY= -5.8264 XZ= -14.2976 YZ= 2.6547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4046 YY= -2.4419 ZZ= 23.8465 XY= -5.8264 XZ= -14.2976 YZ= 2.6547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 128.3560 YYY= -4.9066 ZZZ= 15.2529 XYY= 13.6312 XXY= 60.6182 XXZ= 21.5776 XZZ= -0.8421 YZZ= -8.0264 YYZ= 22.0109 XYZ= 1.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8998.9297 YYYY= -3551.1685 ZZZZ= -1214.6225 XXXY= -388.4901 XXXZ= -243.5073 YYYX= 60.2234 YYYZ= 53.7136 ZZZX= -59.2214 ZZZY= 14.1799 XXYY= -2050.6890 XXZZ= -1435.0245 YYZZ= -764.9455 XXYZ= -0.2294 YYXZ= -83.2116 ZZXY= 23.2484 N-N= 2.441518708063D+03 E-N=-1.445523749315D+04 KE= 4.024658384781D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25741 LenP2D= 56485. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008870308 0.020177935 -0.007055074 2 17 0.002129957 0.004249550 0.003697252 3 17 0.000467524 0.001426940 0.004497417 4 17 0.002920634 0.001102593 -0.001777833 5 6 0.009326392 0.002505168 -0.001729409 6 7 -0.012951082 -0.003497093 0.003360436 7 6 -0.002547996 0.000667431 -0.002095165 8 6 -0.001967877 -0.000600830 0.000183029 9 6 -0.002694861 -0.001812173 0.000353453 10 6 0.002956273 -0.000814659 0.001774793 11 6 0.002859747 0.000500859 0.000555870 12 6 0.002720108 0.001396642 -0.000837044 13 1 -0.001715388 0.001042122 -0.002335030 14 1 -0.004319897 -0.001411380 -0.000927734 15 1 -0.001676094 -0.002523404 0.001742005 16 1 0.001945462 -0.001192850 0.002472534 17 1 0.004086477 0.000312447 0.000619297 18 1 0.001872732 0.001949641 -0.001896960 19 13 -0.005140895 0.003332717 -0.012537986 20 17 -0.008249637 -0.019772862 0.019350163 21 17 0.008192654 -0.003230456 0.003152102 22 17 0.001858663 0.004268831 -0.002657732 23 17 0.008797411 -0.008077171 -0.007908386 ------------------------------------------------------------------- Cartesian Forces: Max 0.020177935 RMS 0.005878701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 DE= -6.19D-04 DEPred=-5.66D-03 R= 1.09D-01 Trust test= 1.09D-01 RLast= 8.15D-01 DXMaxT set to 1.36D+00 ITU= 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 ITU= 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 ITU= -1 1 0 Eigenvalues --- -0.00040 0.00022 0.00064 0.00083 0.00089 Eigenvalues --- 0.00167 0.00202 0.00232 0.00254 0.00283 Eigenvalues --- 0.00485 0.00725 0.00828 0.01583 0.01586 Eigenvalues --- 0.01737 0.02358 0.02752 0.03250 0.03382 Eigenvalues --- 0.04608 0.05344 0.06447 0.06780 0.06792 Eigenvalues --- 0.06809 0.07059 0.07090 0.07105 0.07604 Eigenvalues --- 0.09470 0.09528 0.09562 0.10451 0.12684 Eigenvalues --- 0.12756 0.16353 0.18242 0.20278 0.23075 Eigenvalues --- 0.26533 0.29747 0.29762 0.31056 0.33738 Eigenvalues --- 0.42439 0.43467 0.43571 0.58292 0.58700 Eigenvalues --- 0.64364 0.66042 0.67266 0.67319 0.76090 Eigenvalues --- 0.99232 1.07742 1.21603 1.21708 1.46730 Eigenvalues --- 1.57566 1.57618 2.90330 RFO step: Lambda=-1.56895341D-02 EMin=-3.96877713D-04 Quartic linear search produced a step of -0.43162. B after Tr= -0.008629 0.007337 0.003812 Rot= 0.999997 -0.000038 -0.002446 -0.000927 Ang= -0.30 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.26084 -0.00887 0.06196 0.02427 0.06138 -3.19945 Y1 4.85842 0.02018 0.02098 0.20255 0.22507 5.08349 Z1 -1.20726 -0.00706 -0.05411 -0.13728 -0.17163 -1.37888 X2 -7.56835 0.00213 -0.00735 -0.04816 -0.06633 -7.63468 Y2 -3.23584 0.00425 -0.01576 0.06009 0.03765 -3.19818 Z2 -1.65303 0.00370 0.02663 -0.05129 0.01622 -1.63681 X3 -5.56442 0.00047 0.01914 0.22800 0.21445 -5.34997 Y3 2.76773 0.00143 -0.01637 -0.09395 -0.11257 2.65516 Z3 -4.18101 0.00450 0.02984 0.22442 0.28435 -3.89667 X4 3.08963 0.00292 -0.09543 -0.21579 -0.30141 2.78822 Y4 2.58641 0.00110 -0.01506 0.03916 0.03624 2.62265 Z4 4.99224 -0.00178 -0.11950 -0.10649 -0.23562 4.75663 X5 5.87648 0.00933 -0.09937 -0.19705 -0.29305 5.58342 Y5 3.29938 0.00251 0.01415 0.04798 0.07954 3.37893 Z5 3.91492 -0.00173 -0.06030 -0.11388 -0.19745 3.71747 X6 7.87451 -0.01295 -0.11235 -0.17440 -0.28798 7.58653 Y6 3.81647 -0.00350 0.04764 0.04205 0.11087 3.92734 Z6 3.20016 0.00336 0.00666 -0.19258 -0.21895 2.98121 X7 3.48394 -0.00255 -0.00958 -0.06117 -0.06373 3.42021 Y7 -3.72712 0.00067 -0.00849 -0.04515 -0.04010 -3.76722 Z7 1.74379 -0.00210 0.00012 0.03138 0.01830 1.76209 X8 4.75756 -0.00197 0.01080 0.01467 0.02190 4.77946 Y8 -2.08234 -0.00060 -0.01484 -0.09797 -0.09662 -2.17896 Z8 0.12377 0.00018 0.01129 0.07950 0.07102 0.19479 X9 3.50066 -0.00269 0.02866 0.12336 0.13624 3.63690 Y9 -1.03954 -0.00181 0.00180 -0.08232 -0.06627 -1.10581 Z9 -1.93892 0.00035 0.00899 0.05453 0.04939 -1.88953 X10 0.97485 0.00296 0.02649 0.15375 0.16280 1.13765 Y10 -1.65475 -0.00081 0.02364 -0.00961 0.02369 -1.63106 Z10 -2.39793 0.00177 -0.00412 -0.01634 -0.02241 -2.42034 X11 -0.29641 0.00286 0.00588 0.08016 0.07918 -0.21723 Y11 -3.29665 0.00050 0.02998 0.03735 0.07434 -3.22231 Z11 -0.78244 0.00056 -0.01498 -0.06586 -0.07625 -0.85869 X12 0.95544 0.00272 -0.01186 -0.02852 -0.03500 0.92044 Y12 -4.32764 0.00140 0.01387 0.01954 0.04236 -4.28528 Z12 1.29497 -0.00084 -0.01279 -0.04408 -0.05790 1.23707 X13 4.46151 -0.00172 -0.02398 -0.14302 -0.15046 4.31104 Y13 -4.52866 0.00104 -0.02064 -0.06081 -0.06638 -4.59504 Z13 3.36171 -0.00234 0.00206 0.04713 0.03158 3.39329 X14 6.72388 -0.00432 0.01213 -0.00637 0.00347 6.72736 Y14 -1.59546 -0.00141 -0.03260 -0.15739 -0.17021 -1.76567 Z14 0.48474 -0.00093 0.02165 0.13146 0.12385 0.60860 X15 4.48080 -0.00168 0.04481 0.18567 0.20648 4.68728 Y15 0.26910 -0.00252 -0.00357 -0.12852 -0.11580 0.15330 Z15 -3.18198 0.00174 0.01717 0.08957 0.08755 -3.09443 X16 -0.00711 0.00195 0.04188 0.23373 0.24866 0.24154 Y16 -0.84120 -0.00119 0.03408 0.01221 0.05441 -0.78679 Z16 -4.00834 0.00247 -0.00749 -0.02887 -0.03388 -4.04222 X17 -2.26689 0.00409 0.00419 0.10461 0.10066 -2.16623 Y17 -3.76191 0.00031 0.04784 0.07693 0.12821 -3.63370 Z17 -1.13436 0.00062 -0.02485 -0.12678 -0.13753 -1.27189 X18 -0.04243 0.00187 -0.02784 -0.08771 -0.10193 -0.14436 Y18 -5.59845 0.00195 0.01975 0.05568 0.08231 -5.51614 Z18 2.56294 -0.00190 -0.02092 -0.08666 -0.10346 2.45947 X19 -7.41463 -0.00514 -0.00122 0.04868 0.03475 -7.37988 Y19 0.62794 0.00333 -0.02090 -0.03082 -0.05799 0.56995 Z19 -0.78903 -0.01254 0.07010 0.08222 0.19223 -0.59680 X20 -4.08718 -0.00825 -0.03114 -0.30922 -0.34158 -4.42876 Y20 1.95506 -0.01977 -0.05121 -0.50358 -0.55581 1.39925 Z20 1.54144 0.01935 0.10441 0.38575 0.51571 2.05715 X21 -10.90332 0.00819 -0.01468 0.21321 0.18454 -10.71878 Y21 2.47843 -0.00323 -0.01149 0.11820 0.09421 2.57263 Z21 -0.21280 0.00315 0.04180 0.02414 0.12233 -0.09048 X22 0.59548 0.00186 0.08078 -0.08561 -0.03430 0.56118 Y22 4.96792 0.00427 -0.02067 0.33957 0.32748 5.29540 Z22 -1.86996 -0.00266 -0.06366 -0.32295 -0.38524 -2.25520 X23 -5.36315 0.00880 0.09809 0.14547 0.22127 -5.14188 Y23 8.06270 -0.00808 -0.02211 -0.01035 -0.03464 8.02806 Z23 0.13637 -0.00791 0.04201 0.05628 0.12779 0.26415 Item Value Threshold Converged? Maximum Force 0.020178 0.000450 NO RMS Force 0.005879 0.000300 NO Maximum Displacement 0.555808 0.001800 NO RMS Displacement 0.176068 0.001200 NO Predicted change in Energy=-3.200687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.693078 2.690069 -0.729673 2 17 0 -4.040097 -1.692407 -0.866161 3 17 0 -2.831082 1.405049 -2.062026 4 17 0 1.475461 1.387845 2.517098 5 6 0 2.954620 1.788051 1.967202 6 7 0 4.014616 2.078259 1.577586 7 6 0 1.809900 -1.993527 0.932457 8 6 0 2.529180 -1.153054 0.103079 9 6 0 1.924562 -0.585167 -0.999895 10 6 0 0.602019 -0.863118 -1.280789 11 6 0 -0.114956 -1.705172 -0.454399 12 6 0 0.487077 -2.267670 0.654632 13 1 0 2.281306 -2.431590 1.795651 14 1 0 3.559964 -0.934353 0.322055 15 1 0 2.480402 0.081120 -1.637502 16 1 0 0.127820 -0.416349 -2.139050 17 1 0 -1.146320 -1.922872 -0.673055 18 1 0 -0.076392 -2.919018 1.301496 19 13 0 -3.905265 0.301604 -0.315811 20 17 0 -2.343600 0.740451 1.088599 21 17 0 -5.672135 1.361380 -0.047878 22 17 0 0.296963 2.802207 -1.193402 23 17 0 -2.720965 4.248264 0.139784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.973251 0.000000 3 Cl 2.172900 3.533559 0.000000 4 Cl 4.719846 7.166294 6.286095 0.000000 5 C 5.448657 8.310692 7.060858 1.628024 0.000000 6 N 6.186722 9.223244 7.782260 2.794041 1.166024 7 C 6.080264 6.127655 6.485057 3.749215 4.084289 8 C 5.769795 6.662261 6.321706 3.659779 3.507999 9 C 4.887485 6.068033 5.263576 4.057550 3.936604 10 C 4.265716 4.733801 4.188209 4.500409 4.807585 11 C 4.678075 3.946700 4.431171 4.574491 5.243000 12 C 5.590041 4.810306 5.646174 4.220009 4.925493 13 H 6.957325 6.898679 7.465787 3.969629 4.276465 14 H 6.468154 7.729646 7.211249 3.815229 3.237968 15 H 5.004868 6.801270 5.490434 4.469691 4.016514 16 H 3.866762 4.540936 3.475417 5.172133 5.450824 17 H 4.645576 2.909355 3.980292 5.292604 6.128590 18 H 6.180710 4.681268 6.131815 4.736560 5.637969 19 Al 3.281740 2.072955 2.328246 6.177176 7.381036 20 Cl 2.744140 3.552181 3.256650 4.128553 5.471795 21 Cl 4.250077 3.557913 3.482856 7.593940 8.869244 22 Cl 2.046431 6.254496 3.534292 4.142111 4.252184 23 Cl 2.059242 6.167950 3.597773 5.607460 6.450145 6 7 8 9 10 6 N 0.000000 7 C 4.675084 0.000000 8 C 3.849945 1.382616 0.000000 9 C 4.255065 2.393870 1.380076 0.000000 10 C 5.335525 2.763198 2.390209 1.380318 0.000000 11 C 5.957909 2.389893 2.758091 2.389898 1.380590 12 C 5.672960 1.379203 2.390975 2.763085 2.394124 13 H 4.836388 1.076673 2.135625 3.369217 3.839869 14 H 3.295284 2.134752 1.076242 2.131671 3.365059 15 H 4.084014 3.370227 2.134288 1.076772 2.132406 16 H 5.928207 3.840708 3.366957 2.134117 1.077533 17 H 6.907221 3.364803 3.834619 3.365501 2.132864 18 H 6.464159 2.133265 3.368061 3.840193 3.369742 19 Al 8.334625 6.284020 6.610112 5.936432 4.754300 20 Cl 6.515808 4.974995 5.319830 4.933182 4.106349 21 Cl 9.848309 8.258165 8.579436 7.899695 6.770041 22 Cl 4.692912 5.459608 4.723107 3.763087 3.679036 23 Cl 7.221098 7.753517 7.532570 6.800136 6.259911 11 12 13 14 15 11 C 0.000000 12 C 1.381592 0.000000 13 H 3.366375 2.132616 0.000000 14 H 3.834329 3.366151 2.459302 0.000000 15 H 3.365480 3.839797 4.259095 2.456930 0.000000 16 H 2.134960 3.370625 4.917374 4.254994 2.456353 17 H 1.076530 2.132985 4.254636 4.910858 4.254323 18 H 2.134965 1.077119 2.457746 4.256910 4.916883 19 Al 4.291014 5.180309 7.085357 7.593688 6.524740 20 Cl 3.650859 4.153295 5.652568 6.184224 5.580085 21 Cl 6.360128 7.183273 9.002357 9.520445 8.404155 22 Cl 4.586095 5.399539 6.345446 5.187067 3.516951 23 Cl 6.525928 7.281072 8.507941 8.145110 6.897685 16 17 18 19 20 16 H 0.000000 17 H 2.458086 0.000000 18 H 4.259391 2.456808 0.000000 19 Al 4.483908 3.561979 5.258170 0.000000 20 Cl 4.226562 3.410307 4.310136 2.145636 0.000000 21 Cl 6.416603 5.626736 7.173210 2.077677 3.571593 22 Cl 3.358863 4.967917 6.252705 4.968088 4.053509 23 Cl 5.921763 6.420525 7.727436 4.145631 3.653410 21 22 23 21 Cl 0.000000 22 Cl 6.246465 0.000000 23 Cl 4.132641 3.602271 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.788546 -1.682556 -0.699805 2 17 0 2.658360 2.868972 0.021726 3 17 0 2.064263 -0.194008 -1.636962 4 17 0 -3.144040 -0.941079 1.802579 5 6 0 -4.413737 -1.407438 0.896576 6 7 0 -5.324293 -1.745432 0.251394 7 6 0 -3.446774 2.532572 0.424638 8 6 0 -3.873237 1.715910 -0.606294 9 6 0 -2.982030 1.301426 -1.575089 10 6 0 -1.664560 1.709485 -1.519971 11 6 0 -1.239814 2.527802 -0.492364 12 6 0 -2.129347 2.936594 0.482530 13 1 0 -4.141888 2.850770 1.182788 14 1 0 -4.899873 1.395814 -0.649350 15 1 0 -3.310668 0.653362 -2.369727 16 1 0 -0.966987 1.382420 -2.273296 17 1 0 -0.212588 2.846922 -0.448932 18 1 0 -1.793918 3.569601 1.286878 19 13 0 2.601726 0.828770 0.384371 20 17 0 0.815065 0.139406 1.352036 21 17 0 4.358965 -0.105146 0.981574 22 17 0 -1.024336 -1.912007 -1.621050 23 17 0 1.743454 -3.225536 0.273767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709043 0.1441700 0.1162327 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2442.8404311132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2442.8208044369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25815 LenP2D= 56633. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 7.65D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999745 0.020243 -0.009981 -0.001018 Ang= 2.59 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22407867. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1405 260. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2573 1720. Error on total polarization charges = 0.01947 SCF Done: E(RwB97XD) = -4031.89220749 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77599-101.74754-101.71995-101.70340-101.70081 Alpha occ. eigenvalues -- -101.68904-101.68698 -56.27625 -56.25226 -14.46597 Alpha occ. eigenvalues -- -10.39535 -10.28733 -10.28713 -10.28689 -10.28644 Alpha occ. eigenvalues -- -10.28625 -10.28598 -9.65959 -9.63565 -9.60719 Alpha occ. eigenvalues -- -9.59104 -9.58841 -9.57693 -9.57483 -7.40729 Alpha occ. eigenvalues -- -7.39680 -7.39676 -7.37780 -7.37648 -7.37405 Alpha occ. eigenvalues -- -7.34939 -7.34792 -7.34589 -7.33413 -7.33149 Alpha occ. eigenvalues -- -7.33046 -7.33005 -7.32774 -7.32751 -7.31981 Alpha occ. eigenvalues -- -7.31771 -7.31633 -7.31615 -7.31419 -7.31408 Alpha occ. eigenvalues -- -4.34365 -4.32054 -2.88527 -2.88236 -2.88093 Alpha occ. eigenvalues -- -2.86158 -2.85946 -2.85859 -1.06263 -1.00258 Alpha occ. eigenvalues -- -0.98667 -0.96636 -0.94712 -0.93752 -0.92687 Alpha occ. eigenvalues -- -0.92272 -0.91348 -0.85218 -0.85160 -0.70153 Alpha occ. eigenvalues -- -0.70114 -0.66245 -0.62241 -0.58076 -0.57236 Alpha occ. eigenvalues -- -0.55007 -0.54032 -0.52866 -0.52749 -0.51594 Alpha occ. eigenvalues -- -0.51306 -0.51174 -0.51005 -0.50304 -0.49116 Alpha occ. eigenvalues -- -0.48465 -0.47921 -0.47194 -0.46876 -0.45446 Alpha occ. eigenvalues -- -0.44590 -0.44170 -0.43835 -0.43387 -0.42837 Alpha occ. eigenvalues -- -0.42686 -0.42446 -0.42388 -0.42017 -0.41628 Alpha occ. eigenvalues -- -0.41594 -0.41480 -0.40734 -0.33766 -0.33700 Alpha virt. eigenvalues -- 0.01898 0.04368 0.05191 0.05337 0.06208 Alpha virt. eigenvalues -- 0.07247 0.07662 0.07782 0.09182 0.10219 Alpha virt. eigenvalues -- 0.10711 0.12319 0.12617 0.13025 0.14362 Alpha virt. eigenvalues -- 0.15528 0.16057 0.16788 0.17276 0.18172 Alpha virt. eigenvalues -- 0.18931 0.19013 0.20003 0.20428 0.20923 Alpha virt. eigenvalues -- 0.21484 0.22054 0.22469 0.22764 0.23831 Alpha virt. eigenvalues -- 0.24318 0.24523 0.25670 0.26344 0.26963 Alpha virt. eigenvalues -- 0.27829 0.28105 0.28343 0.29068 0.29678 Alpha virt. eigenvalues -- 0.29931 0.30329 0.30609 0.30968 0.31077 Alpha virt. eigenvalues -- 0.31857 0.32533 0.32863 0.33708 0.34516 Alpha virt. eigenvalues -- 0.34669 0.35071 0.35938 0.36734 0.37201 Alpha virt. eigenvalues -- 0.37426 0.38525 0.38886 0.39220 0.39990 Alpha virt. eigenvalues -- 0.40982 0.41088 0.41480 0.41834 0.41966 Alpha virt. eigenvalues -- 0.42102 0.42420 0.43136 0.43280 0.44112 Alpha virt. eigenvalues -- 0.44454 0.45638 0.46390 0.46779 0.47488 Alpha virt. eigenvalues -- 0.47873 0.48116 0.48785 0.49277 0.49803 Alpha virt. eigenvalues -- 0.50040 0.50311 0.50737 0.50931 0.51327 Alpha virt. eigenvalues -- 0.52229 0.52538 0.53095 0.53562 0.53630 Alpha virt. eigenvalues -- 0.55042 0.55207 0.55500 0.56310 0.56757 Alpha virt. eigenvalues -- 0.56979 0.57246 0.57911 0.58493 0.59089 Alpha virt. eigenvalues -- 0.59522 0.59885 0.60392 0.60659 0.61465 Alpha virt. eigenvalues -- 0.62173 0.62534 0.63234 0.63620 0.63815 Alpha virt. eigenvalues -- 0.64391 0.65458 0.65869 0.65910 0.66061 Alpha virt. eigenvalues -- 0.67144 0.68187 0.68758 0.69470 0.69738 Alpha virt. eigenvalues -- 0.70809 0.71712 0.71751 0.72361 0.73080 Alpha virt. eigenvalues -- 0.73651 0.75642 0.76216 0.76266 0.77220 Alpha virt. eigenvalues -- 0.77671 0.78632 0.78923 0.80002 0.80907 Alpha virt. eigenvalues -- 0.81119 0.81993 0.82456 0.83571 0.84177 Alpha virt. eigenvalues -- 0.84765 0.85270 0.85821 0.86066 0.87135 Alpha virt. eigenvalues -- 0.88113 0.88437 0.88791 0.89613 0.89700 Alpha virt. eigenvalues -- 0.90617 0.91468 0.92668 0.93246 0.94911 Alpha virt. eigenvalues -- 0.95258 0.97872 0.99054 0.99917 1.01279 Alpha virt. eigenvalues -- 1.04408 1.04894 1.05415 1.05728 1.06038 Alpha virt. eigenvalues -- 1.06944 1.08265 1.08333 1.08441 1.09707 Alpha virt. eigenvalues -- 1.10912 1.11233 1.12157 1.12487 1.12688 Alpha virt. eigenvalues -- 1.14231 1.15698 1.16036 1.16890 1.17411 Alpha virt. eigenvalues -- 1.17492 1.17933 1.18092 1.18497 1.18972 Alpha virt. eigenvalues -- 1.19114 1.19921 1.20529 1.21142 1.22730 Alpha virt. eigenvalues -- 1.23277 1.25059 1.25688 1.26188 1.26440 Alpha virt. eigenvalues -- 1.27884 1.28694 1.29229 1.30378 1.32778 Alpha virt. eigenvalues -- 1.33408 1.34080 1.34615 1.35207 1.36574 Alpha virt. eigenvalues -- 1.38638 1.39213 1.40158 1.42782 1.44126 Alpha virt. eigenvalues -- 1.44429 1.45272 1.45781 1.48039 1.49358 Alpha virt. eigenvalues -- 1.51948 1.55680 1.57021 1.58533 1.59639 Alpha virt. eigenvalues -- 1.60379 1.62297 1.64710 1.66249 1.67266 Alpha virt. eigenvalues -- 1.67521 1.68513 1.70770 1.71339 1.73674 Alpha virt. eigenvalues -- 1.77061 1.77903 1.80597 1.81509 1.81925 Alpha virt. eigenvalues -- 1.82462 1.82894 1.82991 1.83286 1.84730 Alpha virt. eigenvalues -- 1.85016 1.85950 1.86073 1.86343 1.86537 Alpha virt. eigenvalues -- 1.86990 1.87983 1.88522 1.88720 1.89339 Alpha virt. eigenvalues -- 1.89685 1.90145 1.90564 1.90831 1.91018 Alpha virt. eigenvalues -- 1.92779 1.94280 1.94928 1.95502 1.96150 Alpha virt. eigenvalues -- 1.96522 1.96667 1.97664 1.99089 1.99391 Alpha virt. eigenvalues -- 1.99815 2.00562 2.00922 2.01277 2.01904 Alpha virt. eigenvalues -- 2.02847 2.04175 2.04912 2.05218 2.05578 Alpha virt. eigenvalues -- 2.06636 2.07165 2.08740 2.09611 2.09741 Alpha virt. eigenvalues -- 2.10086 2.10266 2.11302 2.11797 2.12340 Alpha virt. eigenvalues -- 2.13140 2.13251 2.13507 2.13625 2.14301 Alpha virt. eigenvalues -- 2.14527 2.15139 2.15305 2.15799 2.16158 Alpha virt. eigenvalues -- 2.16351 2.16480 2.16968 2.17104 2.17435 Alpha virt. eigenvalues -- 2.17850 2.18012 2.18301 2.19475 2.20880 Alpha virt. eigenvalues -- 2.22539 2.23680 2.24811 2.25560 2.27671 Alpha virt. eigenvalues -- 2.27883 2.28509 2.28995 2.29191 2.29570 Alpha virt. eigenvalues -- 2.30978 2.31134 2.31806 2.32326 2.32910 Alpha virt. eigenvalues -- 2.33520 2.33772 2.34341 2.35142 2.35964 Alpha virt. eigenvalues -- 2.36441 2.36731 2.37031 2.38219 2.39024 Alpha virt. eigenvalues -- 2.39476 2.39833 2.40394 2.40718 2.41268 Alpha virt. eigenvalues -- 2.42203 2.42972 2.43798 2.45033 2.46456 Alpha virt. eigenvalues -- 2.47167 2.47641 2.47701 2.48185 2.49041 Alpha virt. eigenvalues -- 2.49673 2.50071 2.50920 2.52701 2.53359 Alpha virt. eigenvalues -- 2.54702 2.56879 2.58282 2.59934 2.60196 Alpha virt. eigenvalues -- 2.60731 2.61467 2.62553 2.67042 2.67457 Alpha virt. eigenvalues -- 2.70076 2.70935 2.71208 2.71746 2.73259 Alpha virt. eigenvalues -- 2.73792 2.75448 2.78418 2.79374 2.80095 Alpha virt. eigenvalues -- 2.82964 2.83400 2.83975 2.85361 2.85737 Alpha virt. eigenvalues -- 2.87410 2.88803 2.89992 2.91144 2.91685 Alpha virt. eigenvalues -- 2.92154 2.92803 2.93505 2.96481 2.97619 Alpha virt. eigenvalues -- 2.98202 2.99751 3.00606 3.02054 3.02604 Alpha virt. eigenvalues -- 3.03946 3.04567 3.04802 3.08700 3.11872 Alpha virt. eigenvalues -- 3.13714 3.14515 3.15110 3.15181 3.15707 Alpha virt. eigenvalues -- 3.16136 3.16640 3.17000 3.20434 3.22126 Alpha virt. eigenvalues -- 3.22444 3.23817 3.24729 3.28364 3.28790 Alpha virt. eigenvalues -- 3.29357 3.30609 3.31246 3.32559 3.36386 Alpha virt. eigenvalues -- 3.37473 3.37919 3.39249 3.40346 3.40691 Alpha virt. eigenvalues -- 3.41200 3.41491 3.42981 3.45332 3.46392 Alpha virt. eigenvalues -- 3.49979 3.50051 3.50601 3.51546 3.53891 Alpha virt. eigenvalues -- 3.60772 3.61490 3.65253 3.65619 3.66559 Alpha virt. eigenvalues -- 3.69897 3.70348 3.70798 3.71146 3.78226 Alpha virt. eigenvalues -- 3.86070 3.86427 3.86597 3.87164 3.87338 Alpha virt. eigenvalues -- 3.87756 3.88540 3.88684 3.88832 3.91146 Alpha virt. eigenvalues -- 3.91823 3.92181 3.92819 3.95308 3.96560 Alpha virt. eigenvalues -- 3.97526 3.98692 3.99878 4.00609 4.01787 Alpha virt. eigenvalues -- 4.03122 4.03170 4.04712 4.08576 4.09125 Alpha virt. eigenvalues -- 4.16738 4.20123 4.21328 4.25068 4.25718 Alpha virt. eigenvalues -- 4.26503 4.30926 4.33320 4.33844 4.35392 Alpha virt. eigenvalues -- 4.38144 4.38521 4.41485 4.42004 4.42873 Alpha virt. eigenvalues -- 4.43153 4.43795 4.45117 4.53565 4.54004 Alpha virt. eigenvalues -- 4.59328 4.59840 4.65413 4.66458 4.67142 Alpha virt. eigenvalues -- 4.69697 4.75365 4.76116 4.77126 4.78374 Alpha virt. eigenvalues -- 4.80903 4.87112 4.87809 4.88064 4.88323 Alpha virt. eigenvalues -- 4.88840 4.93944 4.99371 5.09825 5.10158 Alpha virt. eigenvalues -- 5.10681 5.11250 5.17416 5.24912 5.25810 Alpha virt. eigenvalues -- 5.33432 5.33888 5.34479 5.47268 5.48568 Alpha virt. eigenvalues -- 5.49383 5.57233 5.58429 5.61810 5.63146 Alpha virt. eigenvalues -- 5.66301 5.67181 5.67879 5.88209 5.91117 Alpha virt. eigenvalues -- 5.91348 5.94684 6.31066 6.31282 6.35062 Alpha virt. eigenvalues -- 6.93236 7.90466 7.96066 8.07832 8.10039 Alpha virt. eigenvalues -- 8.12921 8.13728 8.13950 8.14474 8.15482 Alpha virt. eigenvalues -- 8.16357 8.16767 8.17765 8.18662 8.19388 Alpha virt. eigenvalues -- 8.19691 8.20098 8.20743 8.21642 8.22330 Alpha virt. eigenvalues -- 8.24147 8.24560 8.24962 8.26497 8.27628 Alpha virt. eigenvalues -- 8.28197 8.28663 8.29885 8.30346 8.31435 Alpha virt. eigenvalues -- 8.32046 8.33208 8.33875 8.34916 8.35953 Alpha virt. eigenvalues -- 8.37229 8.44313 8.46227 9.36562 9.47583 Alpha virt. eigenvalues -- 9.50773 9.56654 9.57534 9.57798 10.80495 Alpha virt. eigenvalues -- 10.82589 10.83651 10.84321 10.84994 10.85524 Alpha virt. eigenvalues -- 10.87254 10.89026 10.89472 10.92562 10.93478 Alpha virt. eigenvalues -- 10.94543 10.95561 11.06721 11.11101 11.16399 Alpha virt. eigenvalues -- 11.22742 11.25529 11.28894 11.30328 11.43457 Alpha virt. eigenvalues -- 22.46982 22.65205 23.33204 23.34558 23.45623 Alpha virt. eigenvalues -- 23.46208 24.34089 24.99638 25.01792 25.04187 Alpha virt. eigenvalues -- 25.21970 25.33887 25.52362 26.55924 32.19236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.944347 -0.001004 0.329646 0.002004 -0.000266 -0.000039 2 Cl -0.001004 16.793041 -0.012550 -0.000000 0.000000 -0.000000 3 Cl 0.329646 -0.012550 16.602356 0.000000 0.000001 -0.000000 4 Cl 0.002004 -0.000000 0.000000 16.506525 0.403703 -0.049040 5 C -0.000266 0.000000 0.000001 0.403703 4.772031 0.839842 6 N -0.000039 -0.000000 -0.000000 -0.049040 0.839842 6.329364 7 C -0.000073 0.000050 -0.000002 -0.001908 -0.002058 -0.000264 8 C -0.000099 -0.000002 0.000004 0.000467 0.004888 -0.002338 9 C -0.000198 0.000019 -0.000188 -0.001764 -0.001099 -0.000711 10 C 0.003023 0.000602 -0.001598 0.000345 -0.000147 -0.000015 11 C 0.000368 -0.010479 -0.000065 0.000687 -0.000018 0.000022 12 C -0.000022 0.000904 0.000034 -0.001113 0.000008 -0.000013 13 H 0.000001 -0.000000 0.000000 0.000256 0.000047 -0.000003 14 H -0.000004 -0.000000 0.000000 -0.000546 0.000159 0.002048 15 H 0.000060 0.000000 -0.000002 -0.000329 0.000302 0.000359 16 H 0.000076 0.000175 0.001306 0.000018 -0.000009 -0.000002 17 H -0.000187 0.009269 -0.000026 0.000008 -0.000001 0.000000 18 H 0.000001 0.000246 0.000000 -0.000136 0.000001 0.000000 19 Al 0.014921 0.481279 0.229338 -0.000047 0.000000 -0.000000 20 Cl 0.130965 -0.014262 -0.038502 -0.000342 -0.000028 -0.000000 21 Cl -0.000869 -0.015604 -0.016969 0.000000 0.000000 0.000000 22 Cl 0.500078 0.000000 -0.012708 -0.000841 0.001356 -0.000101 23 Cl 0.500651 -0.000009 -0.012130 -0.000010 -0.000004 0.000000 7 8 9 10 11 12 1 Al -0.000073 -0.000099 -0.000198 0.003023 0.000368 -0.000022 2 Cl 0.000050 -0.000002 0.000019 0.000602 -0.010479 0.000904 3 Cl -0.000002 0.000004 -0.000188 -0.001598 -0.000065 0.000034 4 Cl -0.001908 0.000467 -0.001764 0.000345 0.000687 -0.001113 5 C -0.002058 0.004888 -0.001099 -0.000147 -0.000018 0.000008 6 N -0.000264 -0.002338 -0.000711 -0.000015 0.000022 -0.000013 7 C 4.978222 0.407596 -0.038932 -0.043477 -0.028788 0.456347 8 C 0.407596 5.108013 0.406743 -0.003690 -0.064190 -0.022187 9 C -0.038932 0.406743 4.979817 0.411638 -0.025452 -0.027013 10 C -0.043477 -0.003690 0.411638 5.089113 0.386350 -0.019054 11 C -0.028788 -0.064190 -0.025452 0.386350 5.068367 0.434490 12 C 0.456347 -0.022187 -0.027013 -0.019054 0.434490 4.953159 13 H 0.451792 -0.043624 0.008563 -0.003481 0.009537 -0.042137 14 H -0.040292 0.454716 -0.046995 0.009268 -0.003642 0.008059 15 H 0.008203 -0.037762 0.447868 -0.044496 0.008746 -0.002929 16 H -0.001568 0.005715 -0.030305 0.435177 -0.033127 0.005028 17 H 0.003888 -0.001476 0.003813 -0.038567 0.432302 -0.032427 18 H -0.036843 0.007863 -0.002463 0.008303 -0.039618 0.444356 19 Al 0.000145 -0.000126 0.000115 -0.000091 0.002536 0.000026 20 Cl 0.000865 -0.000399 0.000524 -0.002215 -0.002004 -0.000927 21 Cl -0.000000 0.000000 -0.000000 -0.000005 -0.000041 0.000001 22 Cl 0.000171 -0.001512 -0.001611 -0.004136 0.000657 -0.000033 23 Cl 0.000001 -0.000001 0.000019 -0.000067 0.000018 -0.000003 13 14 15 16 17 18 1 Al 0.000001 -0.000004 0.000060 0.000076 -0.000187 0.000001 2 Cl -0.000000 -0.000000 0.000000 0.000175 0.009269 0.000246 3 Cl 0.000000 0.000000 -0.000002 0.001306 -0.000026 0.000000 4 Cl 0.000256 -0.000546 -0.000329 0.000018 0.000008 -0.000136 5 C 0.000047 0.000159 0.000302 -0.000009 -0.000001 0.000001 6 N -0.000003 0.002048 0.000359 -0.000002 0.000000 0.000000 7 C 0.451792 -0.040292 0.008203 -0.001568 0.003888 -0.036843 8 C -0.043624 0.454716 -0.037762 0.005715 -0.001476 0.007863 9 C 0.008563 -0.046995 0.447868 -0.030305 0.003813 -0.002463 10 C -0.003481 0.009268 -0.044496 0.435177 -0.038567 0.008303 11 C 0.009537 -0.003642 0.008746 -0.033127 0.432302 -0.039618 12 C -0.042137 0.008059 -0.002929 0.005028 -0.032427 0.444356 13 H 0.487114 -0.004307 -0.000105 0.000034 -0.000150 -0.004571 14 H -0.004307 0.477713 -0.004301 -0.000107 0.000042 -0.000118 15 H -0.000105 -0.004301 0.485393 -0.003635 -0.000149 0.000031 16 H 0.000034 -0.000107 -0.003635 0.477588 -0.002801 -0.000124 17 H -0.000150 0.000042 -0.000149 -0.002801 0.470631 -0.004281 18 H -0.004571 -0.000118 0.000031 -0.000124 -0.004281 0.488465 19 Al 0.000000 -0.000000 0.000002 0.000165 0.000523 0.000054 20 Cl 0.000016 -0.000003 0.000015 -0.000180 -0.002738 -0.000056 21 Cl -0.000000 -0.000000 -0.000000 0.000002 0.000027 -0.000000 22 Cl -0.000000 -0.000030 0.002627 -0.000665 0.000030 0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000008 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014921 0.130965 -0.000869 0.500078 0.500651 2 Cl 0.481279 -0.014262 -0.015604 0.000000 -0.000009 3 Cl 0.229338 -0.038502 -0.016969 -0.012708 -0.012130 4 Cl -0.000047 -0.000342 0.000000 -0.000841 -0.000010 5 C 0.000000 -0.000028 0.000000 0.001356 -0.000004 6 N -0.000000 -0.000000 0.000000 -0.000101 0.000000 7 C 0.000145 0.000865 -0.000000 0.000171 0.000001 8 C -0.000126 -0.000399 0.000000 -0.001512 -0.000001 9 C 0.000115 0.000524 -0.000000 -0.001611 0.000019 10 C -0.000091 -0.002215 -0.000005 -0.004136 -0.000067 11 C 0.002536 -0.002004 -0.000041 0.000657 0.000018 12 C 0.000026 -0.000927 0.000001 -0.000033 -0.000003 13 H 0.000000 0.000016 -0.000000 -0.000000 0.000000 14 H -0.000000 -0.000003 -0.000000 -0.000030 -0.000000 15 H 0.000002 0.000015 -0.000000 0.002627 0.000001 16 H 0.000165 -0.000180 0.000002 -0.000665 -0.000008 17 H 0.000523 -0.002738 0.000027 0.000030 0.000001 18 H 0.000054 -0.000056 -0.000000 0.000000 -0.000000 19 Al 10.917848 0.368794 0.487619 -0.000960 0.000717 20 Cl 0.368794 16.785151 -0.014458 -0.003380 -0.011773 21 Cl 0.487619 -0.014458 16.793879 -0.000006 -0.001196 22 Cl -0.000960 -0.003380 -0.000006 16.698940 -0.013551 23 Cl 0.000717 -0.011773 -0.001196 -0.013551 16.713767 Mulliken charges: 1 1 Al 0.576621 2 Cl -0.231675 3 Cl -0.067944 4 Cl 0.142061 5 C -0.018710 6 N -0.119110 7 C -0.113075 8 C -0.218599 9 C -0.082388 10 C -0.182782 11 C -0.136659 12 C -0.154555 13 H 0.141019 14 H 0.148341 15 H 0.140099 16 H 0.147248 17 H 0.162269 18 H 0.138889 19 Al 0.497142 20 Cl -0.195066 21 Cl -0.232381 22 Cl -0.164322 23 Cl -0.176423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.576621 2 Cl -0.231675 3 Cl -0.067944 4 Cl 0.142061 5 C -0.018710 6 N -0.119110 7 C 0.027944 8 C -0.070258 9 C 0.057712 10 C -0.035534 11 C 0.025611 12 C -0.015666 19 Al 0.497142 20 Cl -0.195066 21 Cl -0.232381 22 Cl -0.164322 23 Cl -0.176423 Electronic spatial extent (au): = 9087.7369 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2535 Y= 0.1110 Z= 0.3489 Tot= 1.3059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.0490 YY= -169.9776 ZZ= -148.8606 XY= -10.3502 XZ= -14.4161 YZ= 4.2520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4199 YY= 0.6515 ZZ= 21.7685 XY= -10.3502 XZ= -14.4161 YZ= 4.2520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.9167 YYY= -24.4504 ZZZ= 8.6574 XYY= 22.0105 XXY= 49.9521 XXZ= 10.5408 XZZ= 0.1777 YZZ= -10.9219 YYZ= 19.0055 XYZ= 0.3928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8548.1882 YYYY= -3532.6416 ZZZZ= -1287.9665 XXXY= -396.3786 XXXZ= -186.5447 YYYX= 0.6562 YYYZ= 62.9742 ZZZX= -60.1568 ZZZY= 19.8277 XXYY= -1986.1659 XXZZ= -1385.9597 YYZZ= -778.0211 XXYZ= 25.8149 YYXZ= -73.9554 ZZXY= 21.8962 N-N= 2.442820804437D+03 E-N=-1.445867877925D+04 KE= 4.025046170347D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25815 LenP2D= 56633. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004243966 -0.008769002 0.011036360 2 17 -0.000702718 -0.007245715 -0.001686624 3 17 -0.002693243 -0.000876475 -0.007845249 4 17 0.005073798 0.001789736 -0.001942024 5 6 0.027443665 0.007558476 -0.010326022 6 7 -0.033235756 -0.009220087 0.011958809 7 6 0.002865977 -0.000841341 0.002250019 8 6 0.003490649 0.000035346 0.001328250 9 6 0.002281575 0.002677486 -0.002053031 10 6 -0.002598069 0.001131051 -0.002478108 11 6 -0.003728212 -0.000935671 -0.001192894 12 6 -0.002646700 -0.002359626 0.001708485 13 1 0.001852985 -0.001470477 0.003167417 14 1 0.004144923 0.000758770 0.000899913 15 1 0.002277558 0.002148913 -0.002283997 16 1 -0.001429337 0.000987950 -0.002902441 17 1 -0.003649384 -0.000814551 -0.000827212 18 1 -0.001982948 -0.002240772 0.002074588 19 13 0.000027941 0.000323007 -0.003501305 20 17 0.008465135 0.011272078 -0.001133574 21 17 -0.005618140 0.002893924 0.002386870 22 17 0.007240719 -0.000560683 -0.000091498 23 17 -0.002636452 0.003757662 0.001453266 ------------------------------------------------------------------- Cartesian Forces: Max 0.033235756 RMS 0.006742992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 DE= 5.41D-03 DEPred=-3.20D-02 R=-1.69D-01 Trust test=-1.69D-01 RLast= 1.46D+00 DXMaxT set to 6.81D-01 ITU= -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 ITU= 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 ITU= 0 -1 1 0 Eigenvalues --- -0.00039 0.00022 0.00065 0.00083 0.00089 Eigenvalues --- 0.00168 0.00202 0.00232 0.00254 0.00286 Eigenvalues --- 0.00487 0.00724 0.00834 0.01583 0.01586 Eigenvalues --- 0.01745 0.02367 0.02757 0.03250 0.03381 Eigenvalues --- 0.04605 0.05348 0.06458 0.06782 0.06793 Eigenvalues --- 0.06853 0.07054 0.07088 0.07105 0.07608 Eigenvalues --- 0.09501 0.09527 0.09563 0.10460 0.12688 Eigenvalues --- 0.12757 0.16361 0.18242 0.20334 0.23080 Eigenvalues --- 0.26650 0.29747 0.29762 0.31039 0.33745 Eigenvalues --- 0.42451 0.43439 0.43560 0.58361 0.58792 Eigenvalues --- 0.64406 0.66058 0.67266 0.67319 0.76157 Eigenvalues --- 0.99242 1.07742 1.21603 1.21702 1.46730 Eigenvalues --- 1.57566 1.57619 2.90343 RFO step: Lambda=-1.03870826D-02 EMin=-3.93386391D-04 Quartic linear search produced a step of -0.68951. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.604 B after Tr= 0.003371 0.004892 -0.006385 Rot= 0.999998 -0.000846 0.001656 0.000314 Ang= -0.22 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.19945 -0.00424 -0.04232 -0.10667 -0.13792 -3.33737 Y1 5.08349 -0.00877 -0.15519 0.10944 -0.03644 5.04706 Z1 -1.37888 0.01104 0.11834 -0.10698 0.00242 -1.37646 X2 -7.63468 -0.00070 0.04573 0.02303 0.07579 -7.55888 Y2 -3.19818 -0.00725 -0.02596 -0.00026 -0.01368 -3.21187 Z2 -1.63681 -0.00169 -0.01118 -0.05141 -0.09949 -1.73630 X3 -5.34997 -0.00269 -0.14787 -0.08550 -0.21433 -5.56430 Y3 2.65516 -0.00088 0.07762 0.08711 0.18022 2.83538 Z3 -3.89667 -0.00785 -0.19606 -0.09605 -0.31219 -4.20886 X4 2.78822 0.00507 0.20783 0.19563 0.39181 3.18003 Y4 2.62265 0.00179 -0.02499 -0.02980 -0.06039 2.56226 Z4 4.75663 -0.00194 0.16246 0.09287 0.26384 5.02046 X5 5.58342 0.02744 0.20206 0.18155 0.37586 5.95928 Y5 3.37893 0.00756 -0.05485 -0.03784 -0.09827 3.28065 Z5 3.71747 -0.01033 0.13614 0.11473 0.26979 3.98726 X6 7.58653 -0.03324 0.19857 0.16253 0.35590 7.94242 Y6 3.92734 -0.00922 -0.07645 -0.02767 -0.10981 3.81753 Z6 2.98121 0.01196 0.15097 0.16051 0.33787 3.31908 X7 3.42021 0.00287 0.04394 0.04276 0.08194 3.50216 Y7 -3.76722 -0.00084 0.02765 0.01628 0.04367 -3.72355 Z7 1.76209 0.00225 -0.01262 -0.00572 -0.01942 1.74267 X8 4.77946 0.00349 -0.01510 -0.01993 -0.03331 4.74615 Y8 -2.17896 0.00004 0.06662 0.04050 0.10885 -2.07010 Z8 0.19479 0.00133 -0.04897 -0.04609 -0.08924 0.10555 X9 3.63690 0.00228 -0.09394 -0.09095 -0.17571 3.46118 Y9 -1.10581 0.00268 0.04569 0.00951 0.06123 -1.04457 Z9 -1.88953 -0.00205 -0.03406 -0.03124 -0.06201 -1.95154 X10 1.13765 -0.00260 -0.11226 -0.09867 -0.20073 0.93692 Y10 -1.63106 0.00113 -0.01633 -0.04598 -0.05398 -1.68503 Z10 -2.42034 -0.00248 0.01545 0.02371 0.03299 -2.38735 X11 -0.21723 -0.00373 -0.05460 -0.03628 -0.08713 -0.30437 Y11 -3.22231 -0.00094 -0.05126 -0.06957 -0.11448 -3.33679 Z11 -0.85869 -0.00119 0.05257 0.06410 0.10361 -0.75508 X12 0.92044 -0.00265 0.02413 0.03489 0.05527 0.97571 Y12 -4.28528 -0.00236 -0.02921 -0.03880 -0.06597 -4.35125 Z12 1.23707 0.00171 0.03992 0.04939 0.07878 1.31586 X13 4.31104 0.00185 0.10375 0.09789 0.19105 4.50209 Y13 -4.59504 -0.00147 0.04577 0.04067 0.08282 -4.51222 Z13 3.39329 0.00317 -0.02177 -0.01741 -0.03828 3.35501 X14 6.72736 0.00414 -0.00239 -0.01413 -0.01560 6.71175 Y14 -1.76567 0.00076 0.11736 0.08309 0.20039 -1.56528 Z14 0.60860 0.00090 -0.08540 -0.08907 -0.16128 0.44731 X15 4.68728 0.00228 -0.14237 -0.14025 -0.26845 4.41883 Y15 0.15330 0.00215 0.07985 0.02871 0.11611 0.26940 Z15 -3.09443 -0.00228 -0.06037 -0.06244 -0.11413 -3.20856 X16 0.24154 -0.00143 -0.17145 -0.15361 -0.30905 -0.06751 Y16 -0.78679 0.00099 -0.03752 -0.07037 -0.09621 -0.88299 Z16 -4.04222 -0.00290 0.02336 0.03574 0.05095 -3.99127 X17 -2.16623 -0.00365 -0.06940 -0.04255 -0.10742 -2.27365 Y17 -3.63370 -0.00081 -0.08840 -0.10950 -0.18976 -3.82346 Z17 -1.27189 -0.00083 0.09483 0.10731 0.18173 -1.09016 X18 -0.14436 -0.00198 0.07028 0.08383 0.14532 0.00096 Y18 -5.51614 -0.00224 -0.05675 -0.05775 -0.11403 -5.63017 Z18 2.45947 0.00207 0.07134 0.08063 0.13607 2.59554 X19 -7.37988 0.00003 -0.02396 0.00503 -0.01255 -7.39243 Y19 0.56995 0.00032 0.03999 -0.00431 0.04655 0.61650 Z19 -0.59680 -0.00350 -0.13255 -0.05427 -0.21667 -0.81347 X20 -4.42876 0.00847 0.23553 0.00680 0.24122 -4.18754 Y20 1.39925 0.01127 0.38324 -0.09758 0.29035 1.68960 Z20 2.05715 -0.00113 -0.35559 -0.02626 -0.39926 1.65789 X21 -10.71878 -0.00562 -0.12724 -0.03065 -0.15257 -10.87135 Y21 2.57263 0.00289 -0.06496 -0.05335 -0.10638 2.46625 Z21 -0.09048 0.00239 -0.08435 0.06923 -0.05337 -0.14384 X22 0.56118 0.00724 0.02365 0.01517 0.05162 0.61280 Y22 5.29540 -0.00056 -0.22581 -0.02412 -0.24221 5.05319 Z22 -2.25520 -0.00009 0.26563 0.09347 0.36326 -1.89194 X23 -5.14188 -0.00264 -0.15257 -0.10688 -0.25099 -5.39287 Y23 8.02806 0.00376 0.02388 0.13927 0.17141 8.19947 Z23 0.26415 0.00145 -0.08811 -0.15745 -0.25597 0.00818 Item Value Threshold Converged? Maximum Force 0.033236 0.000450 NO RMS Force 0.006743 0.000300 NO Maximum Displacement 0.399261 0.001800 NO RMS Displacement 0.181114 0.001200 NO Predicted change in Energy=-9.896202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.766063 2.670788 -0.728392 2 17 0 -3.999989 -1.699646 -0.918811 3 17 0 -2.944498 1.500419 -2.227231 4 17 0 1.682798 1.355890 2.656714 5 6 0 3.153516 1.736048 2.109969 6 7 0 4.202949 2.020149 1.756382 7 6 0 1.853262 -1.970420 0.922181 8 6 0 2.511552 -1.095452 0.055857 9 6 0 1.831578 -0.552765 -1.032711 10 6 0 0.495798 -0.891681 -1.263332 11 6 0 -0.161065 -1.765754 -0.399571 12 6 0 0.516326 -2.302582 0.696323 13 1 0 2.382404 -2.387762 1.775395 14 1 0 3.551706 -0.828313 0.236708 15 1 0 2.338343 0.142563 -1.697898 16 1 0 -0.035724 -0.467259 -2.112087 17 1 0 -1.203165 -2.023290 -0.576887 18 1 0 0.000505 -2.979357 1.373500 19 13 0 -3.911906 0.326240 -0.430470 20 17 0 -2.215951 0.894100 0.877319 21 17 0 -5.752872 1.305084 -0.076119 22 17 0 0.324280 2.674036 -1.001171 23 17 0 -2.853785 4.338971 0.004331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.911963 0.000000 3 Cl 2.237184 3.614753 0.000000 4 Cl 5.008247 7.376636 6.729463 0.000000 5 C 5.756065 8.494124 7.486828 1.614453 0.000000 6 N 6.498195 9.395836 8.199104 2.757354 1.143262 7 C 6.112669 6.141916 6.707013 3.755263 4.103584 8 C 5.753051 6.611747 6.459065 3.668837 3.556527 9 C 4.840136 5.944366 5.334168 4.156556 4.106412 10 C 4.253629 4.580787 4.299637 4.671969 5.034638 11 C 4.729381 3.874445 4.664304 4.741874 5.435702 12 C 5.654513 4.834179 5.915005 4.311405 5.026301 13 H 7.004830 6.961838 7.714587 3.909104 4.208605 14 H 6.438461 7.689119 7.327664 3.757657 3.200564 15 H 4.917114 6.646440 5.480180 4.567772 4.207559 16 H 3.841357 4.319501 3.513685 5.386897 5.731629 17 H 4.730135 2.836175 4.262910 5.495800 6.350786 18 H 6.281947 4.785009 6.458073 4.824014 5.720044 19 Al 3.192226 2.085773 2.354341 6.472372 7.639475 20 Cl 2.436663 3.624416 3.246019 4.310423 5.573103 21 Cl 4.264417 3.579264 3.542937 7.922130 9.180874 22 Cl 2.108069 6.151031 3.683139 4.118641 4.308548 23 Cl 2.121993 6.215374 3.611852 6.042722 6.877251 6 7 8 9 10 6 N 0.000000 7 C 4.705482 0.000000 8 C 3.931867 1.396221 0.000000 9 C 4.474632 2.414917 1.393505 0.000000 10 C 5.598249 2.789777 2.417653 1.397268 0.000000 11 C 6.166507 2.417939 2.792777 2.417195 1.393397 12 C 5.779353 1.395974 2.418323 2.789499 2.414810 13 H 4.769111 1.087262 2.154891 3.399424 3.877035 14 H 3.293518 2.158470 1.089032 2.155503 3.404807 15 H 4.351337 3.400708 2.153680 1.087550 2.157192 16 H 6.254487 3.877441 3.403414 2.158514 1.087675 17 H 7.142801 3.404665 3.880769 3.402923 2.153653 18 H 6.542339 2.157395 3.404503 3.876988 3.399499 19 Al 8.573361 6.351494 6.596858 5.841485 4.648101 20 Cl 6.575943 4.976544 5.194459 4.703629 3.889085 21 Cl 10.148288 8.341391 8.607014 7.867055 6.729125 22 Cl 4.803721 5.254336 4.484473 3.561626 3.579452 23 Cl 7.631783 7.925097 7.636913 6.852529 6.339273 11 12 13 14 15 11 C 0.000000 12 C 1.395717 0.000000 13 H 3.403910 2.157290 0.000000 14 H 3.881792 3.405620 2.483285 0.000000 15 H 3.402111 3.876954 4.297470 2.481441 0.000000 16 H 2.152792 3.400050 4.964695 4.303121 2.485886 17 H 1.087997 2.157710 4.303763 4.969779 4.299984 18 H 2.154697 1.087504 2.486955 4.304685 4.964409 19 Al 4.294905 5.271585 7.200693 7.581796 6.380103 20 Cl 3.595529 4.209142 5.720317 6.053343 5.285655 21 Cl 6.387721 7.274253 9.124030 9.551147 8.333629 22 Cl 4.506575 5.261662 6.129191 4.920881 3.309113 23 Cl 6.684425 7.479754 8.706507 8.233172 6.889529 16 17 18 19 20 16 H 0.000000 17 H 2.478102 0.000000 18 H 4.296658 2.483324 0.000000 19 Al 4.299100 3.588734 5.430308 0.000000 20 Cl 3.942492 3.413446 4.490272 2.215635 0.000000 21 Cl 6.322353 5.659389 7.318414 2.114913 3.686158 22 Cl 3.351339 4.957618 6.140419 4.876794 3.626248 23 Cl 5.959911 6.598539 7.973677 4.172611 3.610551 21 22 23 21 Cl 0.000000 22 Cl 6.297740 0.000000 23 Cl 4.197100 3.726009 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.889103 -1.634414 -0.665946 2 17 0 2.620090 2.891099 0.140772 3 17 0 2.285814 -0.212491 -1.681980 4 17 0 -3.440114 -0.987353 1.767515 5 6 0 -4.669402 -1.417168 0.813278 6 7 0 -5.554702 -1.740732 0.166285 7 6 0 -3.505084 2.490781 0.353172 8 6 0 -3.819153 1.670959 -0.732500 9 6 0 -2.826149 1.310506 -1.641275 10 6 0 -1.519985 1.777203 -1.472491 11 6 0 -1.206525 2.596319 -0.389741 12 6 0 -2.198333 2.950339 0.526236 13 1 0 -4.278882 2.765665 1.065784 14 1 0 -4.836233 1.304205 -0.862999 15 1 0 -3.066071 0.657643 -2.477320 16 1 0 -0.744312 1.494988 -2.180813 17 1 0 -0.187479 2.953313 -0.256179 18 1 0 -1.950871 3.584175 1.374575 19 13 0 2.623100 0.822225 0.405727 20 17 0 0.715531 -0.021867 1.152541 21 17 0 4.401628 -0.043030 1.154746 22 17 0 -1.046014 -1.770682 -1.490995 23 17 0 1.919295 -3.284503 0.181854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735050 0.1377783 0.1115062 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2422.8915304068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2422.8722012998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25652 LenP2D= 56258. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.56D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999937 0.010734 0.002686 -0.001938 Ang= 1.29 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999875 -0.009313 0.012695 -0.001155 Ang= -1.81 deg. 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. Inv3: Mode=1 IEnd= 22654512. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2736 1512. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2626 1791. Error on total polarization charges = 0.01973 SCF Done: E(RwB97XD) = -4031.89994082 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77423-101.74500-101.74012-101.69697-101.69560 Alpha occ. eigenvalues -- -101.69414-101.69046 -56.27891 -56.26872 -14.45914 Alpha occ. eigenvalues -- -10.38774 -10.29314 -10.29280 -10.29259 -10.29224 Alpha occ. eigenvalues -- -10.29204 -10.29156 -9.65825 -9.63213 -9.62702 Alpha occ. eigenvalues -- -9.58378 -9.58236 -9.58161 -9.57753 -7.40586 Alpha occ. eigenvalues -- -7.39546 -7.39543 -7.37417 -7.37330 -7.37054 Alpha occ. eigenvalues -- -7.36905 -7.36819 -7.36549 -7.32704 -7.32558 Alpha occ. eigenvalues -- -7.32464 -7.32311 -7.32290 -7.32166 -7.32155 Alpha occ. eigenvalues -- -7.32097 -7.32079 -7.32063 -7.31688 -7.31675 Alpha occ. eigenvalues -- -4.34382 -4.33489 -2.88502 -2.88307 -2.88130 Alpha occ. eigenvalues -- -2.87587 -2.87398 -2.87281 -1.06829 -1.00760 Alpha occ. eigenvalues -- -0.98405 -0.96024 -0.95899 -0.92698 -0.92425 Alpha occ. eigenvalues -- -0.91740 -0.91407 -0.84847 -0.84758 -0.69895 Alpha occ. eigenvalues -- -0.69842 -0.66199 -0.61701 -0.57825 -0.57728 Alpha occ. eigenvalues -- -0.55061 -0.53659 -0.53187 -0.53091 -0.52046 Alpha occ. eigenvalues -- -0.51209 -0.50899 -0.50552 -0.50180 -0.48923 Alpha occ. eigenvalues -- -0.48572 -0.47881 -0.47282 -0.46597 -0.45740 Alpha occ. eigenvalues -- -0.45146 -0.43765 -0.43510 -0.43041 -0.42665 Alpha occ. eigenvalues -- -0.42518 -0.42364 -0.42277 -0.41768 -0.41745 Alpha occ. eigenvalues -- -0.41638 -0.41552 -0.40915 -0.33605 -0.33462 Alpha virt. eigenvalues -- 0.02560 0.04670 0.04860 0.04928 0.05285 Alpha virt. eigenvalues -- 0.07335 0.08048 0.08386 0.08517 0.09869 Alpha virt. eigenvalues -- 0.10216 0.11957 0.12357 0.12554 0.14113 Alpha virt. eigenvalues -- 0.15529 0.16000 0.16688 0.17327 0.17912 Alpha virt. eigenvalues -- 0.18488 0.18994 0.19885 0.20000 0.20871 Alpha virt. eigenvalues -- 0.21228 0.21639 0.21989 0.23015 0.23275 Alpha virt. eigenvalues -- 0.24151 0.24710 0.25635 0.25918 0.27302 Alpha virt. eigenvalues -- 0.27390 0.27904 0.28803 0.28987 0.29203 Alpha virt. eigenvalues -- 0.29901 0.30172 0.30318 0.30777 0.31277 Alpha virt. eigenvalues -- 0.31454 0.32435 0.32824 0.33650 0.34029 Alpha virt. eigenvalues -- 0.34435 0.34541 0.36180 0.36856 0.37261 Alpha virt. eigenvalues -- 0.37654 0.38323 0.38781 0.39288 0.40072 Alpha virt. eigenvalues -- 0.40769 0.40992 0.41241 0.41521 0.41903 Alpha virt. eigenvalues -- 0.42001 0.42255 0.42576 0.43037 0.43902 Alpha virt. eigenvalues -- 0.44575 0.45335 0.45794 0.46203 0.46569 Alpha virt. eigenvalues -- 0.47945 0.48546 0.48783 0.49352 0.49772 Alpha virt. eigenvalues -- 0.50064 0.50277 0.50728 0.50948 0.51169 Alpha virt. eigenvalues -- 0.51952 0.52063 0.52813 0.53152 0.53519 Alpha virt. eigenvalues -- 0.54379 0.54927 0.55291 0.56234 0.56328 Alpha virt. eigenvalues -- 0.56745 0.56907 0.57537 0.58147 0.59127 Alpha virt. eigenvalues -- 0.59515 0.59656 0.59823 0.60300 0.61207 Alpha virt. eigenvalues -- 0.61792 0.62031 0.62491 0.63079 0.63687 Alpha virt. eigenvalues -- 0.63895 0.64258 0.64796 0.65164 0.65871 Alpha virt. eigenvalues -- 0.67458 0.67594 0.68315 0.68930 0.69429 Alpha virt. eigenvalues -- 0.70405 0.70844 0.71669 0.71987 0.72581 Alpha virt. eigenvalues -- 0.73218 0.75281 0.75566 0.75935 0.76641 Alpha virt. eigenvalues -- 0.77554 0.78615 0.78629 0.79582 0.79598 Alpha virt. eigenvalues -- 0.80364 0.81084 0.82197 0.82597 0.83422 Alpha virt. eigenvalues -- 0.83906 0.84539 0.84918 0.85912 0.86067 Alpha virt. eigenvalues -- 0.86579 0.87716 0.88216 0.88848 0.89993 Alpha virt. eigenvalues -- 0.90652 0.91707 0.92966 0.93644 0.96012 Alpha virt. eigenvalues -- 0.96368 0.97269 0.98528 1.00760 1.01059 Alpha virt. eigenvalues -- 1.03305 1.04767 1.05220 1.05390 1.05650 Alpha virt. eigenvalues -- 1.06714 1.07360 1.08018 1.08557 1.09448 Alpha virt. eigenvalues -- 1.09782 1.10338 1.11398 1.12052 1.13152 Alpha virt. eigenvalues -- 1.13861 1.15052 1.15112 1.15939 1.16602 Alpha virt. eigenvalues -- 1.16877 1.17207 1.17597 1.17875 1.18717 Alpha virt. eigenvalues -- 1.18985 1.19142 1.19726 1.20708 1.21537 Alpha virt. eigenvalues -- 1.22084 1.24321 1.24943 1.25106 1.26310 Alpha virt. eigenvalues -- 1.26971 1.27938 1.28761 1.29799 1.31606 Alpha virt. eigenvalues -- 1.32344 1.32891 1.34033 1.34349 1.35567 Alpha virt. eigenvalues -- 1.37474 1.37733 1.39163 1.42258 1.42575 Alpha virt. eigenvalues -- 1.42860 1.44693 1.45556 1.46778 1.48223 Alpha virt. eigenvalues -- 1.50333 1.54631 1.56378 1.56833 1.57638 Alpha virt. eigenvalues -- 1.59752 1.61339 1.65096 1.66124 1.67999 Alpha virt. eigenvalues -- 1.68228 1.69123 1.70751 1.71303 1.74344 Alpha virt. eigenvalues -- 1.76584 1.77425 1.80938 1.82071 1.82300 Alpha virt. eigenvalues -- 1.82477 1.82768 1.82875 1.83708 1.84236 Alpha virt. eigenvalues -- 1.84530 1.84934 1.85407 1.86071 1.86473 Alpha virt. eigenvalues -- 1.87505 1.87748 1.88226 1.88610 1.89471 Alpha virt. eigenvalues -- 1.89874 1.90426 1.90740 1.90980 1.92554 Alpha virt. eigenvalues -- 1.93453 1.94416 1.95022 1.95540 1.95853 Alpha virt. eigenvalues -- 1.96895 1.97316 1.97779 1.99456 1.99774 Alpha virt. eigenvalues -- 2.00560 2.00798 2.01047 2.01539 2.02444 Alpha virt. eigenvalues -- 2.02645 2.03231 2.03987 2.04543 2.05183 Alpha virt. eigenvalues -- 2.06193 2.06640 2.07830 2.09694 2.10002 Alpha virt. eigenvalues -- 2.10367 2.10488 2.11636 2.12131 2.12177 Alpha virt. eigenvalues -- 2.12803 2.12899 2.13395 2.13582 2.13885 Alpha virt. eigenvalues -- 2.14262 2.14695 2.15552 2.15932 2.16086 Alpha virt. eigenvalues -- 2.16477 2.16808 2.17017 2.17217 2.17528 Alpha virt. eigenvalues -- 2.17837 2.18456 2.19284 2.20305 2.21119 Alpha virt. eigenvalues -- 2.22053 2.24008 2.24642 2.25856 2.25984 Alpha virt. eigenvalues -- 2.26916 2.27083 2.27920 2.28498 2.29265 Alpha virt. eigenvalues -- 2.29809 2.31193 2.31370 2.31850 2.32662 Alpha virt. eigenvalues -- 2.33680 2.34007 2.34625 2.34792 2.35293 Alpha virt. eigenvalues -- 2.36056 2.36186 2.36445 2.37085 2.37578 Alpha virt. eigenvalues -- 2.37872 2.38440 2.38523 2.39677 2.40452 Alpha virt. eigenvalues -- 2.41153 2.41472 2.42301 2.43786 2.44193 Alpha virt. eigenvalues -- 2.45028 2.45335 2.46063 2.46321 2.46885 Alpha virt. eigenvalues -- 2.47752 2.48354 2.50438 2.50642 2.52107 Alpha virt. eigenvalues -- 2.52755 2.53682 2.54501 2.56334 2.58128 Alpha virt. eigenvalues -- 2.59259 2.60422 2.63675 2.65350 2.66328 Alpha virt. eigenvalues -- 2.68957 2.69326 2.69949 2.70898 2.71318 Alpha virt. eigenvalues -- 2.73351 2.74572 2.76951 2.78046 2.78631 Alpha virt. eigenvalues -- 2.79004 2.81540 2.83376 2.84216 2.84665 Alpha virt. eigenvalues -- 2.85363 2.85689 2.87735 2.88086 2.91039 Alpha virt. eigenvalues -- 2.91046 2.91797 2.93208 2.95390 2.96752 Alpha virt. eigenvalues -- 2.98505 2.98900 3.00001 3.00237 3.02297 Alpha virt. eigenvalues -- 3.02665 3.07287 3.07334 3.08112 3.11129 Alpha virt. eigenvalues -- 3.12168 3.12728 3.12781 3.13886 3.14505 Alpha virt. eigenvalues -- 3.14610 3.15314 3.15846 3.20806 3.22565 Alpha virt. eigenvalues -- 3.22887 3.23400 3.24955 3.26277 3.27411 Alpha virt. eigenvalues -- 3.29102 3.29929 3.30914 3.31929 3.33584 Alpha virt. eigenvalues -- 3.34334 3.37203 3.39145 3.39479 3.39864 Alpha virt. eigenvalues -- 3.39991 3.41014 3.42392 3.44485 3.49178 Alpha virt. eigenvalues -- 3.49482 3.49862 3.50786 3.52516 3.58532 Alpha virt. eigenvalues -- 3.58968 3.62287 3.63556 3.65288 3.68041 Alpha virt. eigenvalues -- 3.69165 3.71907 3.72762 3.74904 3.76412 Alpha virt. eigenvalues -- 3.83339 3.83831 3.84692 3.84866 3.85170 Alpha virt. eigenvalues -- 3.85313 3.85764 3.87256 3.87796 3.88247 Alpha virt. eigenvalues -- 3.88497 3.90439 3.90930 3.91533 3.94192 Alpha virt. eigenvalues -- 3.95206 3.95726 3.96320 3.97078 3.99563 Alpha virt. eigenvalues -- 4.03489 4.03834 4.03910 4.05924 4.06865 Alpha virt. eigenvalues -- 4.15163 4.17866 4.19040 4.22416 4.23710 Alpha virt. eigenvalues -- 4.24358 4.29391 4.31276 4.32196 4.32532 Alpha virt. eigenvalues -- 4.34110 4.34757 4.38828 4.39673 4.39800 Alpha virt. eigenvalues -- 4.40534 4.40938 4.51057 4.55742 4.55884 Alpha virt. eigenvalues -- 4.56428 4.56720 4.63167 4.67488 4.68298 Alpha virt. eigenvalues -- 4.68795 4.73018 4.73571 4.75020 4.75574 Alpha virt. eigenvalues -- 4.79608 4.83206 4.83425 4.84400 4.85422 Alpha virt. eigenvalues -- 4.85815 4.88699 4.94100 5.06164 5.06522 Alpha virt. eigenvalues -- 5.11889 5.12467 5.13318 5.20239 5.21261 Alpha virt. eigenvalues -- 5.28125 5.28865 5.32671 5.42038 5.43222 Alpha virt. eigenvalues -- 5.50540 5.52830 5.53883 5.61566 5.62843 Alpha virt. eigenvalues -- 5.66146 5.67628 5.68892 5.84231 5.84794 Alpha virt. eigenvalues -- 5.89924 5.97880 6.22470 6.23228 6.30640 Alpha virt. eigenvalues -- 6.86589 7.75971 7.83181 8.08021 8.10153 Alpha virt. eigenvalues -- 8.13132 8.13526 8.14045 8.14514 8.15644 Alpha virt. eigenvalues -- 8.16180 8.17180 8.17541 8.17979 8.18986 Alpha virt. eigenvalues -- 8.19472 8.20063 8.20800 8.21276 8.22699 Alpha virt. eigenvalues -- 8.23661 8.24508 8.24817 8.26019 8.27959 Alpha virt. eigenvalues -- 8.28295 8.29680 8.30425 8.30654 8.31474 Alpha virt. eigenvalues -- 8.32147 8.32241 8.32977 8.34487 8.35320 Alpha virt. eigenvalues -- 8.36324 8.46164 8.47237 9.41478 9.46255 Alpha virt. eigenvalues -- 9.49284 9.54950 9.57014 9.60067 10.79923 Alpha virt. eigenvalues -- 10.81997 10.83616 10.84233 10.84745 10.84915 Alpha virt. eigenvalues -- 10.86627 10.88646 10.89356 10.91367 10.93807 Alpha virt. eigenvalues -- 10.94566 11.00282 11.04541 11.07916 11.11689 Alpha virt. eigenvalues -- 11.19565 11.22337 11.25718 11.27310 11.43988 Alpha virt. eigenvalues -- 22.48822 22.64601 23.24344 23.24844 23.33944 Alpha virt. eigenvalues -- 23.35131 24.19013 24.99694 25.00568 25.04252 Alpha virt. eigenvalues -- 25.25821 25.30094 25.52502 26.71764 32.21507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928342 -0.001042 0.302755 0.001326 -0.000136 -0.000028 2 Cl -0.001042 16.780348 -0.010586 -0.000000 0.000000 -0.000000 3 Cl 0.302755 -0.010586 16.661322 0.000000 0.000000 -0.000000 4 Cl 0.001326 -0.000000 0.000000 16.508342 0.406691 -0.051070 5 C -0.000136 0.000000 0.000000 0.406691 4.787432 0.857398 6 N -0.000028 -0.000000 -0.000000 -0.051070 0.857398 6.275567 7 C 0.000050 0.000036 -0.000003 -0.003119 -0.001786 -0.000202 8 C -0.000056 -0.000003 0.000003 0.001549 0.004304 -0.002174 9 C -0.000327 0.000033 -0.000240 -0.001765 -0.001113 -0.000432 10 C 0.001638 0.000754 -0.002088 0.000384 0.000125 0.000025 11 C 0.000782 -0.011143 0.000454 0.000322 -0.000054 0.000011 12 C -0.000125 0.000713 0.000054 -0.000322 0.000019 -0.000019 13 H 0.000002 0.000000 -0.000000 0.000268 0.000086 0.000000 14 H -0.000005 -0.000000 0.000000 -0.000863 0.000272 0.002159 15 H -0.000014 0.000000 -0.000003 -0.000236 0.000131 0.000125 16 H 0.000407 0.000351 0.001575 0.000013 -0.000001 -0.000000 17 H -0.000031 0.009266 0.000056 0.000007 -0.000000 0.000000 18 H -0.000007 0.000136 0.000000 -0.000097 -0.000000 0.000000 19 Al 0.017403 0.479128 0.231584 -0.000019 0.000001 -0.000000 20 Cl 0.204743 -0.011352 -0.040102 -0.000071 -0.000006 -0.000000 21 Cl -0.001719 -0.015517 -0.015266 0.000000 0.000000 0.000000 22 Cl 0.474156 0.000001 -0.009235 -0.000759 0.001453 -0.000067 23 Cl 0.476682 -0.000007 -0.012792 -0.000006 -0.000002 0.000000 7 8 9 10 11 12 1 Al 0.000050 -0.000056 -0.000327 0.001638 0.000782 -0.000125 2 Cl 0.000036 -0.000003 0.000033 0.000754 -0.011143 0.000713 3 Cl -0.000003 0.000003 -0.000240 -0.002088 0.000454 0.000054 4 Cl -0.003119 0.001549 -0.001765 0.000384 0.000322 -0.000322 5 C -0.001786 0.004304 -0.001113 0.000125 -0.000054 0.000019 6 N -0.000202 -0.002174 -0.000432 0.000025 0.000011 -0.000019 7 C 4.981419 0.413577 -0.038424 -0.045215 -0.029967 0.460045 8 C 0.413577 5.088278 0.419338 -0.007404 -0.058419 -0.025076 9 C -0.038424 0.419338 4.980763 0.410177 -0.028184 -0.026395 10 C -0.045215 -0.007404 0.410177 5.103611 0.384172 -0.020347 11 C -0.029967 -0.058419 -0.028184 0.384172 5.070242 0.445438 12 C 0.460045 -0.025076 -0.026395 -0.020347 0.445438 4.940748 13 H 0.448613 -0.044034 0.008570 -0.003348 0.009316 -0.041495 14 H -0.040390 0.448446 -0.043686 0.008708 -0.003265 0.007396 15 H 0.007557 -0.034018 0.442433 -0.044152 0.007710 -0.002605 16 H -0.001494 0.005579 -0.030080 0.432201 -0.033067 0.004867 17 H 0.003947 -0.001188 0.002655 -0.042447 0.429342 -0.026452 18 H -0.036499 0.007508 -0.002326 0.008076 -0.038149 0.440237 19 Al 0.000107 -0.000105 0.000014 0.000092 0.002427 0.000143 20 Cl 0.001454 -0.000801 0.001473 -0.006611 0.000774 -0.002154 21 Cl 0.000000 0.000000 -0.000001 -0.000014 -0.000029 0.000002 22 Cl 0.000175 -0.001386 -0.001705 -0.006371 0.000044 0.000169 23 Cl 0.000001 -0.000001 0.000017 -0.000065 0.000016 -0.000002 13 14 15 16 17 18 1 Al 0.000002 -0.000005 -0.000014 0.000407 -0.000031 -0.000007 2 Cl 0.000000 -0.000000 0.000000 0.000351 0.009266 0.000136 3 Cl -0.000000 0.000000 -0.000003 0.001575 0.000056 0.000000 4 Cl 0.000268 -0.000863 -0.000236 0.000013 0.000007 -0.000097 5 C 0.000086 0.000272 0.000131 -0.000001 -0.000000 -0.000000 6 N 0.000000 0.002159 0.000125 -0.000000 0.000000 0.000000 7 C 0.448613 -0.040390 0.007557 -0.001494 0.003947 -0.036499 8 C -0.044034 0.448446 -0.034018 0.005579 -0.001188 0.007508 9 C 0.008570 -0.043686 0.442433 -0.030080 0.002655 -0.002326 10 C -0.003348 0.008708 -0.044152 0.432201 -0.042447 0.008076 11 C 0.009316 -0.003265 0.007710 -0.033067 0.429342 -0.038149 12 C -0.041495 0.007396 -0.002605 0.004867 -0.026452 0.440237 13 H 0.488768 -0.004109 -0.000105 0.000029 -0.000146 -0.004318 14 H -0.004109 0.479388 -0.003843 -0.000107 0.000036 -0.000109 15 H -0.000105 -0.003843 0.485550 -0.003296 -0.000132 0.000027 16 H 0.000029 -0.000107 -0.003296 0.480178 -0.002748 -0.000126 17 H -0.000146 0.000036 -0.000132 -0.002748 0.467627 -0.003745 18 H -0.004318 -0.000109 0.000027 -0.000126 -0.003745 0.489321 19 Al 0.000001 -0.000000 0.000006 0.000421 -0.000499 0.000036 20 Cl 0.000017 -0.000004 0.000038 -0.000446 -0.001876 -0.000154 21 Cl -0.000000 0.000000 -0.000000 0.000002 0.000030 -0.000000 22 Cl -0.000001 -0.000052 0.002889 -0.000988 0.000028 0.000002 23 Cl 0.000000 -0.000000 0.000001 -0.000006 0.000000 -0.000000 19 20 21 22 23 1 Al 0.017403 0.204743 -0.001719 0.474156 0.476682 2 Cl 0.479128 -0.011352 -0.015517 0.000001 -0.000007 3 Cl 0.231584 -0.040102 -0.015266 -0.009235 -0.012792 4 Cl -0.000019 -0.000071 0.000000 -0.000759 -0.000006 5 C 0.000001 -0.000006 0.000000 0.001453 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000067 0.000000 7 C 0.000107 0.001454 0.000000 0.000175 0.000001 8 C -0.000105 -0.000801 0.000000 -0.001386 -0.000001 9 C 0.000014 0.001473 -0.000001 -0.001705 0.000017 10 C 0.000092 -0.006611 -0.000014 -0.006371 -0.000065 11 C 0.002427 0.000774 -0.000029 0.000044 0.000016 12 C 0.000143 -0.002154 0.000002 0.000169 -0.000002 13 H 0.000001 0.000017 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000004 0.000000 -0.000052 -0.000000 15 H 0.000006 0.000038 -0.000000 0.002889 0.000001 16 H 0.000421 -0.000446 0.000002 -0.000988 -0.000006 17 H -0.000499 -0.001876 0.000030 0.000028 0.000000 18 H 0.000036 -0.000154 -0.000000 0.000002 -0.000000 19 Al 10.924821 0.317786 0.476067 -0.001269 -0.000425 20 Cl 0.317786 16.703717 -0.010859 -0.011104 -0.013198 21 Cl 0.476067 -0.010859 16.808163 -0.000005 -0.000937 22 Cl -0.001269 -0.011104 -0.000005 16.777190 -0.010598 23 Cl -0.000425 -0.013198 -0.000937 -0.010598 16.786708 Mulliken charges: 1 1 Al 0.595204 2 Cl -0.221117 3 Cl -0.107489 4 Cl 0.139426 5 C -0.054815 6 N -0.081292 7 C -0.119881 8 C -0.213918 9 C -0.090797 10 C -0.171901 11 C -0.148772 12 C -0.154837 13 H 0.141886 14 H 0.150028 15 H 0.141936 16 H 0.146735 17 H 0.166271 18 H 0.140187 19 Al 0.552280 20 Cl -0.131263 21 Cl -0.239917 22 Cl -0.212567 23 Cl -0.225386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.595204 2 Cl -0.221117 3 Cl -0.107489 4 Cl 0.139426 5 C -0.054815 6 N -0.081292 7 C 0.022005 8 C -0.063890 9 C 0.051138 10 C -0.025166 11 C 0.017499 12 C -0.014651 19 Al 0.552280 20 Cl -0.131263 21 Cl -0.239917 22 Cl -0.212567 23 Cl -0.225386 Electronic spatial extent (au): = 9378.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6484 Y= 1.2962 Z= 1.2251 Tot= 2.4286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.3578 YY= -172.7018 ZZ= -149.1214 XY= -8.5071 XZ= -15.9909 YZ= 3.5014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2974 YY= -0.6415 ZZ= 22.9389 XY= -8.5071 XZ= -15.9909 YZ= 3.5014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.9412 YYY= -13.8556 ZZZ= 12.2070 XYY= 19.0731 XXY= 59.4384 XXZ= 16.3611 XZZ= -0.9459 YZZ= -10.1237 YYZ= 21.5832 XYZ= 1.3409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9118.7417 YYYY= -3581.1372 ZZZZ= -1249.9741 XXXY= -422.9916 XXXZ= -251.6658 YYYX= 31.9256 YYYZ= 59.6359 ZZZX= -68.8038 ZZZY= 18.1446 XXYY= -2073.5228 XXZZ= -1449.3990 YYZZ= -778.9473 XXYZ= 6.0522 YYXZ= -84.2168 ZZXY= 23.3381 N-N= 2.422872201300D+03 E-N=-1.441806716672D+04 KE= 4.024566289535D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25652 LenP2D= 56258. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001763099 -0.002414759 0.010675599 2 17 0.000854363 -0.000267991 0.000727907 3 17 0.000188982 0.000955485 0.004613690 4 17 -0.004606504 -0.001036613 0.000751946 5 6 -0.011113836 -0.002309997 0.005666484 6 7 0.014862609 0.003436027 -0.006625943 7 6 -0.002291239 0.000936534 -0.002541138 8 6 -0.002556407 -0.000791319 0.000052657 9 6 -0.002484276 -0.001977426 0.000850378 10 6 0.002752653 -0.001071758 0.002356934 11 6 0.003330539 0.000401582 0.000481621 12 6 0.002406646 0.001718845 -0.001511968 13 1 -0.001946129 0.001259811 -0.002710926 14 1 -0.004413540 -0.001382471 -0.000879541 15 1 -0.001789489 -0.002832422 0.002104375 16 1 0.002158025 -0.001431746 0.002798941 17 1 0.004413658 0.000622944 0.000784729 18 1 0.001997353 0.002246665 -0.002208589 19 13 -0.004998152 0.004390456 -0.005909998 20 17 -0.001816376 0.008433978 -0.005105324 21 17 0.007560975 -0.002876009 0.001279851 22 17 -0.011592218 0.002833633 -0.000026865 23 17 0.007319266 -0.008843450 -0.005624819 ------------------------------------------------------------------- Cartesian Forces: Max 0.014862609 RMS 0.004384298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 45 DE= -2.32D-03 DEPred=-9.90D-03 R= 2.35D-01 Trust test= 2.35D-01 RLast= 5.50D-01 DXMaxT set to 6.81D-01 ITU= 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 ITU= -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 ITU= 1 0 -1 1 0 Eigenvalues --- -0.00627 0.00026 0.00064 0.00086 0.00099 Eigenvalues --- 0.00168 0.00210 0.00230 0.00256 0.00436 Eigenvalues --- 0.00504 0.00813 0.01581 0.01585 0.01696 Eigenvalues --- 0.01847 0.02410 0.02830 0.03250 0.04608 Eigenvalues --- 0.05319 0.06072 0.06755 0.06784 0.06793 Eigenvalues --- 0.07053 0.07089 0.07105 0.07485 0.08802 Eigenvalues --- 0.09467 0.09529 0.09563 0.10474 0.12687 Eigenvalues --- 0.12756 0.16323 0.18242 0.20280 0.23124 Eigenvalues --- 0.26513 0.29747 0.29762 0.31059 0.33763 Eigenvalues --- 0.42473 0.43470 0.43573 0.58400 0.58710 Eigenvalues --- 0.64386 0.66038 0.67266 0.67319 0.76115 Eigenvalues --- 0.99228 1.07742 1.21608 1.21709 1.46730 Eigenvalues --- 1.57566 1.57618 2.90367 RFO step: Lambda=-1.17643038D-02 EMin=-6.27025755D-03 Quartic linear search produced a step of -0.43291. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.629 B after Tr= -0.004214 -0.002050 0.003843 Rot= 0.999999 0.000387 -0.001568 -0.000489 Ang= 0.19 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.33737 0.00176 0.03313 0.06457 0.08449 -3.25289 Y1 5.04706 -0.00241 -0.08166 0.01537 -0.07253 4.97452 Z1 -1.37646 0.01068 0.07325 -0.01832 0.06509 -1.31137 X2 -7.55888 0.00085 -0.00410 -0.01071 -0.02106 -7.57994 Y2 -3.21187 -0.00027 -0.01038 0.01594 -0.00516 -3.21703 Z2 -1.73630 0.00073 0.03605 0.03775 0.10388 -1.63242 X3 -5.56430 0.00019 -0.00005 0.10639 0.08663 -5.47766 Y3 2.83538 0.00096 -0.02929 -0.06595 -0.10579 2.72959 Z3 -4.20886 0.00461 0.01205 0.10397 0.13489 -4.07396 X4 3.18003 -0.00461 -0.03914 -0.14665 -0.17715 3.00288 Y4 2.56226 -0.00104 0.01045 0.02885 0.04399 2.60625 Z4 5.02046 0.00075 -0.01222 -0.09347 -0.11327 4.90719 X5 5.95928 -0.01111 -0.03585 -0.13574 -0.16700 5.79228 Y5 3.28065 -0.00231 0.00811 0.02776 0.04245 3.32310 Z5 3.98726 0.00567 -0.03132 -0.10479 -0.15300 3.83426 X6 7.94242 0.01486 -0.02940 -0.12923 -0.15681 7.78561 Y6 3.81753 0.00344 -0.00046 0.02703 0.03455 3.85208 Z6 3.31908 -0.00663 -0.05148 -0.13203 -0.20708 3.11200 X7 3.50216 -0.00229 -0.00789 -0.04561 -0.04856 3.45360 Y7 -3.72355 0.00094 -0.00155 -0.01579 -0.01466 -3.73821 Z7 1.74267 -0.00254 0.00049 0.01204 0.00843 1.75110 X8 4.74615 -0.00256 0.00494 0.00810 0.01139 4.75753 Y8 -2.07010 -0.00079 -0.00530 -0.04925 -0.05182 -2.12192 Z8 0.10555 0.00005 0.00789 0.04863 0.04707 0.15262 X9 3.46118 -0.00248 0.01709 0.08065 0.08857 3.54975 Y9 -1.04457 -0.00198 0.00218 -0.02754 -0.02542 -1.06999 Z9 -1.95154 0.00085 0.00546 0.03704 0.03602 -1.91552 X10 0.93692 0.00275 0.01642 0.09880 0.10507 1.04199 Y10 -1.68503 -0.00107 0.01311 0.02807 0.03829 -1.64674 Z10 -2.38735 0.00236 -0.00458 -0.01005 -0.01281 -2.40016 X11 -0.30437 0.00333 0.00344 0.04652 0.04639 -0.25798 Y11 -3.33679 0.00040 0.01738 0.05817 0.07262 -3.26417 Z11 -0.75508 0.00048 -0.01184 -0.04715 -0.05183 -0.80691 X12 0.97571 0.00241 -0.00878 -0.02669 -0.03149 0.94423 Y12 -4.35125 0.00172 0.01022 0.03698 0.04706 -4.30419 Z12 1.31586 -0.00151 -0.00904 -0.03671 -0.04154 1.27432 X13 4.50209 -0.00195 -0.01757 -0.10064 -0.10740 4.39469 Y13 -4.51222 0.00126 -0.00712 -0.03454 -0.03680 -4.54902 Z13 3.35501 -0.00271 0.00290 0.01912 0.01561 3.37062 X14 6.71175 -0.00441 0.00525 -0.00438 -0.00002 6.71173 Y14 -1.56528 -0.00138 -0.01306 -0.09558 -0.10371 -1.66900 Z14 0.44731 -0.00088 0.01620 0.08341 0.08369 0.53100 X15 4.41883 -0.00179 0.02683 0.12426 0.13682 4.55565 Y15 0.26940 -0.00283 -0.00013 -0.05641 -0.05656 0.21285 Z15 -3.20856 0.00210 0.01151 0.06420 0.06506 -3.14350 X16 -0.06751 0.00216 0.02615 0.15346 0.16359 0.09608 Y16 -0.88299 -0.00143 0.01809 0.04748 0.06052 -0.82247 Z16 -3.99127 0.00280 -0.00739 -0.01681 -0.02005 -4.01132 X17 -2.27365 0.00441 0.00293 0.06077 0.05937 -2.21428 Y17 -3.82346 0.00062 0.02665 0.09246 0.11397 -3.70949 Z17 -1.09016 0.00078 -0.01913 -0.08574 -0.09123 -1.18139 X18 0.00096 0.00200 -0.01878 -0.06906 -0.07873 -0.07778 Y18 -5.63017 0.00225 0.01373 0.06143 0.07498 -5.55519 Z18 2.59554 -0.00221 -0.01411 -0.06715 -0.07287 2.52267 X19 -7.39243 -0.00500 -0.00961 0.00274 -0.01406 -7.40649 Y19 0.61650 0.00439 0.00495 0.00453 -0.00039 0.61612 Z19 -0.81347 -0.00591 0.01058 0.03826 0.07542 -0.73805 X20 -4.18754 -0.00182 0.04345 -0.16488 -0.12170 -4.30924 Y20 1.68960 0.00843 0.11492 -0.10560 0.00444 1.69404 Z20 1.65789 -0.00511 -0.05041 0.17061 0.13624 1.79413 X21 -10.87135 0.00756 -0.01384 0.07244 0.05122 -10.82013 Y21 2.46625 -0.00288 0.00527 0.05859 0.05107 2.51732 Z21 -0.14384 0.00128 -0.02985 -0.06575 -0.05979 -0.20363 X22 0.61280 -0.01159 -0.00750 -0.02866 -0.05184 0.56096 Y22 5.05319 0.00283 -0.03692 0.13232 0.09232 5.14552 Z22 -1.89194 -0.00003 0.00952 -0.16807 -0.16049 -2.05243 X23 -5.39287 0.00732 0.01287 0.14078 0.14228 -5.25059 Y23 8.19947 -0.00884 -0.05921 -0.13719 -0.20341 7.99606 Z23 0.00818 -0.00562 0.05549 0.14297 0.21256 0.22074 Item Value Threshold Converged? Maximum Force 0.014863 0.000450 NO RMS Force 0.004384 0.000300 NO Maximum Displacement 0.212559 0.001800 NO RMS Displacement 0.093217 0.001200 NO Predicted change in Energy=-4.742505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.721355 2.632404 -0.693945 2 17 0 -4.011132 -1.702379 -0.863838 3 17 0 -2.898654 1.444435 -2.155848 4 17 0 1.589056 1.379167 2.596774 5 6 0 3.065142 1.758511 2.029004 6 7 0 4.119968 2.038433 1.646801 7 6 0 1.827564 -1.978178 0.926643 8 6 0 2.517579 -1.122874 0.080765 9 6 0 1.878448 -0.566216 -1.013651 10 6 0 0.551399 -0.871417 -1.270111 11 6 0 -0.136518 -1.727326 -0.426997 12 6 0 0.499663 -2.277679 0.674339 13 1 0 2.325572 -2.407238 1.783655 14 1 0 3.551695 -0.883197 0.280996 15 1 0 2.410744 0.112634 -1.663469 16 1 0 0.050845 -0.435234 -2.122699 17 1 0 -1.171745 -1.962978 -0.625165 18 1 0 -0.041158 -2.939681 1.334937 19 13 0 -3.919347 0.326036 -0.390559 20 17 0 -2.280354 0.896448 0.949412 21 17 0 -5.725766 1.332109 -0.107757 22 17 0 0.296847 2.722890 -1.086099 23 17 0 -2.778492 4.231333 0.116812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.905333 0.000000 3 Cl 2.221366 3.579013 0.000000 4 Cl 4.833037 7.268691 6.536911 0.000000 5 C 5.575723 8.391660 7.292359 1.626375 0.000000 6 N 6.320834 9.295793 8.004626 2.782552 1.156327 7 C 6.039751 6.113286 6.599482 3.757391 4.087742 8 C 5.715842 6.622097 6.397585 3.667788 3.521057 9 C 4.826175 6.000039 5.307357 4.111378 4.008784 10 C 4.215939 4.655346 4.248596 4.592892 4.911169 11 C 4.646527 3.899242 4.547349 4.665951 5.332320 12 C 5.560040 4.800441 5.780368 4.272594 4.970677 13 H 6.922002 6.903613 7.592602 3.942142 4.237997 14 H 6.412099 7.692728 7.277574 3.785904 3.204822 15 H 4.935935 6.721174 5.495984 4.519839 4.095302 16 H 3.820004 4.437348 3.497685 5.285032 5.579887 17 H 4.628644 2.861293 4.115297 5.401189 6.232600 18 H 6.163405 4.703852 6.290575 4.785632 5.674842 19 Al 3.200399 2.084918 2.325699 6.354191 7.529234 20 Cl 2.454923 3.610730 3.213289 4.233102 5.521141 21 Cl 4.250846 3.566476 3.492829 7.798931 9.056911 22 Cl 2.057939 6.179895 3.604170 4.127826 4.277540 23 Cl 2.081211 6.139219 3.598086 5.775857 6.627170 6 7 8 9 10 6 N 0.000000 7 C 4.680481 0.000000 8 C 3.874788 1.386786 0.000000 9 C 4.345873 2.400202 1.384234 0.000000 10 C 5.450714 2.771145 2.398741 1.385633 0.000000 11 C 6.049732 2.398518 2.769010 2.398422 1.384432 12 C 5.716740 1.384442 2.399561 2.771185 2.400237 13 H 4.796099 1.080080 2.141563 3.378491 3.851224 14 H 3.274794 2.142072 1.080247 2.139239 3.377550 15 H 4.193809 3.379390 2.140151 1.080018 2.140152 16 H 6.073378 3.851739 3.378295 2.141793 1.080609 17 H 7.012513 3.377010 3.849055 3.377209 2.139319 18 H 6.495679 2.140867 3.379478 3.851505 3.378626 19 Al 8.468396 6.330198 6.614794 5.899050 4.711165 20 Cl 6.538700 5.013879 5.277535 4.825830 4.008798 21 Cl 10.025759 8.311485 8.603210 7.889763 6.753473 22 Cl 4.749050 5.338002 4.591636 3.650333 3.608005 23 Cl 7.398542 7.773648 7.531082 6.780967 6.248983 11 12 13 14 15 11 C 0.000000 12 C 1.385842 0.000000 13 H 3.378040 2.140400 0.000000 14 H 3.849250 3.378491 2.466589 0.000000 15 H 3.376812 3.851127 4.270793 2.464628 0.000000 16 H 2.140097 3.379270 4.931814 4.270172 2.465801 17 H 1.080044 2.140409 4.269778 4.929294 4.268544 18 H 2.140867 1.080335 2.467034 4.271828 4.931418 19 Al 4.304349 5.238415 7.155209 7.598006 6.460333 20 Cl 3.657147 4.228386 5.729298 6.134062 5.426593 21 Cl 6.379792 7.238661 9.076575 9.546203 8.373181 22 Cl 4.519585 5.305278 6.218475 5.046468 3.408130 23 Cl 6.540747 7.309198 8.538176 8.139818 6.860120 16 17 18 19 20 16 H 0.000000 17 H 2.464009 0.000000 18 H 4.270359 2.464584 0.000000 19 Al 4.397985 3.583845 5.355614 0.000000 20 Cl 4.079919 3.447409 4.458533 2.192531 0.000000 21 Cl 6.368103 5.644858 7.255642 2.086938 3.630189 22 Cl 3.332987 4.932199 6.167688 4.899488 3.757814 23 Cl 5.898932 6.442178 7.771761 4.100039 3.473157 21 22 23 21 Cl 0.000000 22 Cl 6.258059 0.000000 23 Cl 4.140332 3.630442 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.812521 -1.612303 -0.667916 2 17 0 2.633766 2.869379 0.144421 3 17 0 2.187732 -0.183724 -1.669127 4 17 0 -3.308766 -0.984675 1.777349 5 6 0 -4.556404 -1.404057 0.822041 6 7 0 -5.452851 -1.715173 0.161223 7 6 0 -3.463155 2.513715 0.415211 8 6 0 -3.837468 1.711581 -0.652331 9 6 0 -2.898483 1.330543 -1.595315 10 6 0 -1.585921 1.758878 -1.478320 11 6 0 -1.213015 2.561772 -0.413916 12 6 0 -2.150222 2.935995 0.535904 13 1 0 -4.195382 2.805495 1.153643 14 1 0 -4.860206 1.375924 -0.743302 15 1 0 -3.186016 0.692576 -2.417971 16 1 0 -0.851613 1.459725 -2.212498 17 1 0 -0.189312 2.893289 -0.321045 18 1 0 -1.855431 3.556669 1.369561 19 13 0 2.630383 0.799175 0.391661 20 17 0 0.778466 -0.037380 1.214929 21 17 0 4.403418 -0.097860 1.029617 22 17 0 -1.029554 -1.804918 -1.565006 23 17 0 1.792477 -3.211256 0.234566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2765436 0.1409712 0.1142044 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2441.7765133782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2441.7570336657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25764 LenP2D= 56538. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 7.89D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.001453 -0.006050 0.002223 Ang= -0.76 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22457088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2735 2329. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2730 2729. Error on total polarization charges = 0.01955 SCF Done: E(RwB97XD) = -4031.90116381 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77534-101.74352-101.73626-101.69910-101.69414 Alpha occ. eigenvalues -- -101.69210-101.68956 -56.27068 -56.26192 -14.46344 Alpha occ. eigenvalues -- -10.39254 -10.28920 -10.28895 -10.28873 -10.28833 Alpha occ. eigenvalues -- -10.28812 -10.28776 -9.65901 -9.63115 -9.62353 Alpha occ. eigenvalues -- -9.58668 -9.58166 -9.57966 -9.57714 -7.40670 Alpha occ. eigenvalues -- -7.39621 -7.39618 -7.37317 -7.37221 -7.36959 Alpha occ. eigenvalues -- -7.36559 -7.36457 -7.36202 -7.32976 -7.32605 Alpha occ. eigenvalues -- -7.32577 -7.32471 -7.32264 -7.32097 -7.32085 Alpha occ. eigenvalues -- -7.32012 -7.31903 -7.31887 -7.31649 -7.31636 Alpha occ. eigenvalues -- -4.33743 -4.32911 -2.87857 -2.87657 -2.87500 Alpha occ. eigenvalues -- -2.87006 -2.86821 -2.86707 -1.06437 -1.00452 Alpha occ. eigenvalues -- -0.98524 -0.96430 -0.95853 -0.93191 -0.92476 Alpha occ. eigenvalues -- -0.92060 -0.91481 -0.85080 -0.85076 -0.70066 Alpha occ. eigenvalues -- -0.70055 -0.66181 -0.62083 -0.57906 -0.57755 Alpha occ. eigenvalues -- -0.55034 -0.53925 -0.52952 -0.52846 -0.52118 Alpha occ. eigenvalues -- -0.51327 -0.51085 -0.50800 -0.50321 -0.49054 Alpha occ. eigenvalues -- -0.48646 -0.47816 -0.47546 -0.46808 -0.45640 Alpha occ. eigenvalues -- -0.45266 -0.43851 -0.43732 -0.43295 -0.42698 Alpha occ. eigenvalues -- -0.42554 -0.42479 -0.42332 -0.41725 -0.41691 Alpha occ. eigenvalues -- -0.41656 -0.41579 -0.40886 -0.33710 -0.33650 Alpha virt. eigenvalues -- 0.03279 0.05008 0.05093 0.05416 0.05634 Alpha virt. eigenvalues -- 0.06914 0.07945 0.07955 0.09137 0.10194 Alpha virt. eigenvalues -- 0.10581 0.12193 0.12486 0.12728 0.14215 Alpha virt. eigenvalues -- 0.15473 0.16065 0.16693 0.17361 0.17961 Alpha virt. eigenvalues -- 0.18768 0.19074 0.20063 0.20102 0.21053 Alpha virt. eigenvalues -- 0.21337 0.21868 0.22287 0.22878 0.23343 Alpha virt. eigenvalues -- 0.24482 0.24791 0.25587 0.26047 0.27235 Alpha virt. eigenvalues -- 0.27639 0.28217 0.28579 0.29198 0.29422 Alpha virt. eigenvalues -- 0.30027 0.30245 0.30505 0.31005 0.31172 Alpha virt. eigenvalues -- 0.31599 0.32611 0.32815 0.33828 0.34474 Alpha virt. eigenvalues -- 0.34536 0.34741 0.36142 0.36927 0.37296 Alpha virt. eigenvalues -- 0.37500 0.38535 0.38937 0.39361 0.40144 Alpha virt. eigenvalues -- 0.40929 0.41030 0.41294 0.41727 0.41894 Alpha virt. eigenvalues -- 0.42063 0.42302 0.42685 0.43250 0.44222 Alpha virt. eigenvalues -- 0.44355 0.45501 0.46131 0.46453 0.47115 Alpha virt. eigenvalues -- 0.48180 0.48575 0.48811 0.49405 0.49759 Alpha virt. eigenvalues -- 0.50158 0.50389 0.50627 0.50942 0.51224 Alpha virt. eigenvalues -- 0.52274 0.52517 0.53078 0.53378 0.53752 Alpha virt. eigenvalues -- 0.54915 0.55126 0.55549 0.56372 0.56801 Alpha virt. eigenvalues -- 0.56966 0.57471 0.57688 0.58514 0.59544 Alpha virt. eigenvalues -- 0.59675 0.59863 0.60144 0.60569 0.61649 Alpha virt. eigenvalues -- 0.61948 0.62505 0.63233 0.63819 0.63951 Alpha virt. eigenvalues -- 0.64342 0.64558 0.65599 0.66065 0.66287 Alpha virt. eigenvalues -- 0.67633 0.68022 0.68375 0.69239 0.70089 Alpha virt. eigenvalues -- 0.71291 0.71363 0.71985 0.72317 0.72885 Alpha virt. eigenvalues -- 0.73372 0.75479 0.76107 0.76406 0.77237 Alpha virt. eigenvalues -- 0.77740 0.78800 0.79330 0.80091 0.80442 Alpha virt. eigenvalues -- 0.80656 0.81676 0.82430 0.83128 0.83907 Alpha virt. eigenvalues -- 0.84854 0.84861 0.85502 0.85954 0.86576 Alpha virt. eigenvalues -- 0.87616 0.88255 0.88637 0.89279 0.89912 Alpha virt. eigenvalues -- 0.91086 0.91568 0.93433 0.93560 0.95473 Alpha virt. eigenvalues -- 0.96393 0.97877 0.98748 1.01049 1.02246 Alpha virt. eigenvalues -- 1.04058 1.05203 1.05632 1.05959 1.06413 Alpha virt. eigenvalues -- 1.07107 1.07783 1.08459 1.08945 1.10302 Alpha virt. eigenvalues -- 1.10407 1.11126 1.12241 1.12517 1.13283 Alpha virt. eigenvalues -- 1.14731 1.15530 1.15913 1.16497 1.16991 Alpha virt. eigenvalues -- 1.17591 1.17729 1.17947 1.18211 1.18566 Alpha virt. eigenvalues -- 1.19121 1.19567 1.20028 1.21682 1.22262 Alpha virt. eigenvalues -- 1.22660 1.24855 1.25373 1.26032 1.26332 Alpha virt. eigenvalues -- 1.27436 1.28367 1.28941 1.29978 1.32261 Alpha virt. eigenvalues -- 1.32622 1.34132 1.34538 1.34896 1.36088 Alpha virt. eigenvalues -- 1.38336 1.38672 1.39916 1.42701 1.43625 Alpha virt. eigenvalues -- 1.43936 1.45282 1.45548 1.47679 1.49060 Alpha virt. eigenvalues -- 1.51349 1.55330 1.57091 1.58029 1.58845 Alpha virt. eigenvalues -- 1.60222 1.61772 1.64993 1.66852 1.67063 Alpha virt. eigenvalues -- 1.67734 1.68658 1.70949 1.71426 1.73673 Alpha virt. eigenvalues -- 1.76956 1.77720 1.80906 1.82005 1.82352 Alpha virt. eigenvalues -- 1.82496 1.82895 1.83240 1.83552 1.84813 Alpha virt. eigenvalues -- 1.85107 1.85732 1.85981 1.86092 1.86766 Alpha virt. eigenvalues -- 1.87291 1.88313 1.88491 1.89030 1.89521 Alpha virt. eigenvalues -- 1.89827 1.90453 1.90947 1.91137 1.92455 Alpha virt. eigenvalues -- 1.93814 1.94510 1.95339 1.95735 1.96303 Alpha virt. eigenvalues -- 1.96777 1.97192 1.97876 1.99488 1.99579 Alpha virt. eigenvalues -- 2.00349 2.00925 2.00951 2.01823 2.02522 Alpha virt. eigenvalues -- 2.02623 2.03914 2.04738 2.04838 2.05395 Alpha virt. eigenvalues -- 2.06587 2.06962 2.08217 2.09823 2.10012 Alpha virt. eigenvalues -- 2.10236 2.10407 2.11917 2.12105 2.12662 Alpha virt. eigenvalues -- 2.12977 2.13259 2.13379 2.13588 2.13875 Alpha virt. eigenvalues -- 2.14572 2.14900 2.15597 2.15934 2.16122 Alpha virt. eigenvalues -- 2.16512 2.16722 2.16932 2.17039 2.17554 Alpha virt. eigenvalues -- 2.18046 2.18153 2.19470 2.20042 2.21365 Alpha virt. eigenvalues -- 2.22363 2.24563 2.25036 2.26441 2.27482 Alpha virt. eigenvalues -- 2.27808 2.28527 2.28857 2.29004 2.29900 Alpha virt. eigenvalues -- 2.30696 2.31378 2.31816 2.32401 2.32817 Alpha virt. eigenvalues -- 2.33754 2.34047 2.34401 2.34893 2.35973 Alpha virt. eigenvalues -- 2.36225 2.36565 2.37257 2.37884 2.38471 Alpha virt. eigenvalues -- 2.38753 2.39177 2.39714 2.40487 2.41089 Alpha virt. eigenvalues -- 2.41526 2.42649 2.43334 2.44207 2.45732 Alpha virt. eigenvalues -- 2.46525 2.46860 2.47335 2.47913 2.48107 Alpha virt. eigenvalues -- 2.48986 2.49447 2.50902 2.52438 2.53398 Alpha virt. eigenvalues -- 2.54042 2.55530 2.57668 2.58564 2.60406 Alpha virt. eigenvalues -- 2.60950 2.61138 2.62870 2.67225 2.69170 Alpha virt. eigenvalues -- 2.69773 2.70831 2.71122 2.71389 2.71926 Alpha virt. eigenvalues -- 2.73746 2.75212 2.78396 2.79120 2.79425 Alpha virt. eigenvalues -- 2.80906 2.83215 2.83881 2.85219 2.85495 Alpha virt. eigenvalues -- 2.85958 2.87391 2.88102 2.90456 2.91187 Alpha virt. eigenvalues -- 2.91883 2.92689 2.93457 2.96527 2.97024 Alpha virt. eigenvalues -- 2.98008 2.99685 3.00224 3.01979 3.02366 Alpha virt. eigenvalues -- 3.03091 3.05353 3.05557 3.08422 3.11689 Alpha virt. eigenvalues -- 3.13377 3.14031 3.14245 3.14803 3.15339 Alpha virt. eigenvalues -- 3.15695 3.16144 3.16640 3.20597 3.22381 Alpha virt. eigenvalues -- 3.22574 3.23768 3.24882 3.27741 3.28738 Alpha virt. eigenvalues -- 3.30181 3.30357 3.31182 3.32414 3.35590 Alpha virt. eigenvalues -- 3.36317 3.38907 3.39403 3.40107 3.40543 Alpha virt. eigenvalues -- 3.40826 3.41449 3.42856 3.45626 3.49638 Alpha virt. eigenvalues -- 3.49836 3.50374 3.51362 3.53479 3.60056 Alpha virt. eigenvalues -- 3.60743 3.64307 3.64896 3.66158 3.69738 Alpha virt. eigenvalues -- 3.70200 3.70437 3.71178 3.71638 3.77647 Alpha virt. eigenvalues -- 3.85248 3.85663 3.86038 3.86565 3.87188 Alpha virt. eigenvalues -- 3.87392 3.87497 3.88618 3.90084 3.90654 Alpha virt. eigenvalues -- 3.91408 3.91668 3.92297 3.93674 3.94935 Alpha virt. eigenvalues -- 3.96514 3.97704 3.98779 3.99108 4.00331 Alpha virt. eigenvalues -- 4.03394 4.03410 4.04343 4.07734 4.08436 Alpha virt. eigenvalues -- 4.16267 4.19421 4.20588 4.24240 4.25128 Alpha virt. eigenvalues -- 4.25795 4.30496 4.32677 4.33390 4.34477 Alpha virt. eigenvalues -- 4.36879 4.37347 4.40906 4.41364 4.42087 Alpha virt. eigenvalues -- 4.42177 4.42614 4.47322 4.54732 4.55128 Alpha virt. eigenvalues -- 4.58257 4.58659 4.64842 4.67137 4.67597 Alpha virt. eigenvalues -- 4.69072 4.74878 4.75435 4.76303 4.77307 Alpha virt. eigenvalues -- 4.80489 4.85896 4.86492 4.86909 4.87474 Alpha virt. eigenvalues -- 4.87676 4.92316 4.97723 5.08941 5.09617 Alpha virt. eigenvalues -- 5.10548 5.11509 5.16098 5.23458 5.24386 Alpha virt. eigenvalues -- 5.31799 5.32697 5.33704 5.45658 5.46951 Alpha virt. eigenvalues -- 5.50588 5.55209 5.57109 5.63532 5.64813 Alpha virt. eigenvalues -- 5.64984 5.65846 5.68252 5.88912 5.89309 Alpha virt. eigenvalues -- 5.91977 5.93252 6.28377 6.28800 6.33705 Alpha virt. eigenvalues -- 6.91224 7.84443 7.90944 8.07894 8.10037 Alpha virt. eigenvalues -- 8.13346 8.13734 8.14334 8.14601 8.15864 Alpha virt. eigenvalues -- 8.16276 8.17370 8.17956 8.18563 8.19073 Alpha virt. eigenvalues -- 8.19670 8.20246 8.20657 8.21512 8.22129 Alpha virt. eigenvalues -- 8.24316 8.24857 8.25308 8.26493 8.28101 Alpha virt. eigenvalues -- 8.28582 8.29907 8.30192 8.31116 8.31815 Alpha virt. eigenvalues -- 8.32395 8.32881 8.33489 8.35235 8.35647 Alpha virt. eigenvalues -- 8.36831 8.44815 8.48620 9.42106 9.47324 Alpha virt. eigenvalues -- 9.50042 9.55964 9.57921 9.60789 10.80237 Alpha virt. eigenvalues -- 10.82244 10.83692 10.84887 10.85095 10.85574 Alpha virt. eigenvalues -- 10.87055 10.88907 10.89478 10.92447 10.94153 Alpha virt. eigenvalues -- 10.94624 11.00586 11.06796 11.08955 11.13765 Alpha virt. eigenvalues -- 11.21533 11.24465 11.27876 11.30135 11.43464 Alpha virt. eigenvalues -- 22.47381 22.65084 23.30522 23.31502 23.41946 Alpha virt. eigenvalues -- 23.42767 24.29395 25.01079 25.01578 25.04199 Alpha virt. eigenvalues -- 25.26966 25.32881 25.53470 26.58811 32.20051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.931973 -0.001032 0.305350 0.001738 -0.000202 -0.000036 2 Cl -0.001032 16.789049 -0.011577 -0.000000 0.000000 -0.000000 3 Cl 0.305350 -0.011577 16.646891 -0.000000 0.000001 -0.000000 4 Cl 0.001738 -0.000000 -0.000000 16.507418 0.403899 -0.049440 5 C -0.000202 0.000000 0.000001 0.403899 4.780919 0.846536 6 N -0.000036 -0.000000 -0.000000 -0.049440 0.846536 6.306613 7 C 0.000025 0.000047 -0.000004 -0.002619 -0.001921 -0.000225 8 C -0.000122 -0.000002 0.000004 0.001109 0.004673 -0.002370 9 C -0.000325 0.000024 -0.000232 -0.001769 -0.001101 -0.000577 10 C 0.002682 0.000632 -0.002004 0.000351 0.000007 0.000014 11 C 0.000791 -0.010988 0.000280 0.000481 -0.000037 0.000016 12 C -0.000129 0.000890 0.000062 -0.000609 0.000000 -0.000019 13 H 0.000002 -0.000000 -0.000000 0.000255 0.000072 -0.000000 14 H -0.000005 -0.000000 0.000000 -0.000671 0.000095 0.002157 15 H 0.000026 0.000000 -0.000003 -0.000286 0.000231 0.000240 16 H 0.000230 0.000230 0.001639 0.000016 -0.000004 -0.000001 17 H -0.000096 0.009336 -0.000031 0.000007 -0.000000 0.000000 18 H -0.000004 0.000207 0.000000 -0.000115 0.000000 0.000000 19 Al 0.015711 0.478518 0.239387 -0.000028 0.000001 -0.000000 20 Cl 0.195628 -0.011747 -0.042743 -0.000203 -0.000013 -0.000000 21 Cl -0.001792 -0.015599 -0.016835 0.000000 0.000000 0.000000 22 Cl 0.494277 0.000001 -0.010792 -0.000821 0.001426 -0.000088 23 Cl 0.491742 -0.000010 -0.012441 -0.000009 -0.000003 0.000000 7 8 9 10 11 12 1 Al 0.000025 -0.000122 -0.000325 0.002682 0.000791 -0.000129 2 Cl 0.000047 -0.000002 0.000024 0.000632 -0.010988 0.000890 3 Cl -0.000004 0.000004 -0.000232 -0.002004 0.000280 0.000062 4 Cl -0.002619 0.001109 -0.001769 0.000351 0.000481 -0.000609 5 C -0.001921 0.004673 -0.001101 0.000007 -0.000037 0.000000 6 N -0.000225 -0.002370 -0.000577 0.000014 0.000016 -0.000019 7 C 4.978670 0.409970 -0.038691 -0.045108 -0.028636 0.458600 8 C 0.409970 5.100529 0.412586 -0.004763 -0.062488 -0.023415 9 C -0.038691 0.412586 4.977887 0.410074 -0.026585 -0.026158 10 C -0.045108 -0.004763 0.410074 5.102244 0.381456 -0.018731 11 C -0.028636 -0.062488 -0.026585 0.381456 5.073493 0.438937 12 C 0.458600 -0.023415 -0.026158 -0.018731 0.438937 4.945530 13 H 0.451026 -0.044030 0.008679 -0.003520 0.009599 -0.042128 14 H -0.040262 0.452277 -0.045680 0.009061 -0.003527 0.007789 15 H 0.007973 -0.035934 0.445878 -0.044519 0.008332 -0.002817 16 H -0.001510 0.005611 -0.029846 0.433545 -0.032752 0.004827 17 H 0.003851 -0.001325 0.003126 -0.040402 0.431076 -0.029525 18 H -0.036776 0.007793 -0.002442 0.008327 -0.039106 0.442928 19 Al 0.000128 -0.000118 0.000077 -0.000085 0.002539 0.000104 20 Cl 0.001119 -0.000580 0.000917 -0.004288 -0.000286 -0.001369 21 Cl 0.000000 0.000000 -0.000001 -0.000009 -0.000037 0.000002 22 Cl 0.000183 -0.001575 -0.001791 -0.005051 0.000324 0.000067 23 Cl 0.000001 -0.000001 0.000021 -0.000078 0.000022 -0.000003 13 14 15 16 17 18 1 Al 0.000002 -0.000005 0.000026 0.000230 -0.000096 -0.000004 2 Cl -0.000000 -0.000000 0.000000 0.000230 0.009336 0.000207 3 Cl -0.000000 0.000000 -0.000003 0.001639 -0.000031 0.000000 4 Cl 0.000255 -0.000671 -0.000286 0.000016 0.000007 -0.000115 5 C 0.000072 0.000095 0.000231 -0.000004 -0.000000 0.000000 6 N -0.000000 0.002157 0.000240 -0.000001 0.000000 0.000000 7 C 0.451026 -0.040262 0.007973 -0.001510 0.003851 -0.036776 8 C -0.044030 0.452277 -0.035934 0.005611 -0.001325 0.007793 9 C 0.008679 -0.045680 0.445878 -0.029846 0.003126 -0.002442 10 C -0.003520 0.009061 -0.044519 0.433545 -0.040402 0.008327 11 C 0.009599 -0.003527 0.008332 -0.032752 0.431076 -0.039106 12 C -0.042128 0.007789 -0.002817 0.004827 -0.029525 0.442928 13 H 0.487701 -0.004232 -0.000104 0.000032 -0.000148 -0.004510 14 H -0.004232 0.477553 -0.004097 -0.000107 0.000040 -0.000113 15 H -0.000104 -0.004097 0.485193 -0.003477 -0.000145 0.000029 16 H 0.000032 -0.000107 -0.003477 0.477588 -0.002710 -0.000125 17 H -0.000148 0.000040 -0.000145 -0.002710 0.468429 -0.004074 18 H -0.004510 -0.000113 0.000029 -0.000125 -0.004074 0.488642 19 Al 0.000001 -0.000000 0.000003 0.000333 -0.000131 0.000045 20 Cl 0.000016 -0.000003 0.000026 -0.000242 -0.001962 -0.000117 21 Cl -0.000000 -0.000000 -0.000000 0.000002 0.000032 -0.000000 22 Cl -0.000001 -0.000039 0.002852 -0.001114 0.000032 0.000001 23 Cl 0.000000 -0.000000 0.000001 -0.000010 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015711 0.195628 -0.001792 0.494277 0.491742 2 Cl 0.478518 -0.011747 -0.015599 0.000001 -0.000010 3 Cl 0.239387 -0.042743 -0.016835 -0.010792 -0.012441 4 Cl -0.000028 -0.000203 0.000000 -0.000821 -0.000009 5 C 0.000001 -0.000013 0.000000 0.001426 -0.000003 6 N -0.000000 -0.000000 0.000000 -0.000088 0.000000 7 C 0.000128 0.001119 0.000000 0.000183 0.000001 8 C -0.000118 -0.000580 0.000000 -0.001575 -0.000001 9 C 0.000077 0.000917 -0.000001 -0.001791 0.000021 10 C -0.000085 -0.004288 -0.000009 -0.005051 -0.000078 11 C 0.002539 -0.000286 -0.000037 0.000324 0.000022 12 C 0.000104 -0.001369 0.000002 0.000067 -0.000003 13 H 0.000001 0.000016 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000003 -0.000000 -0.000039 -0.000000 15 H 0.000003 0.000026 -0.000000 0.002852 0.000001 16 H 0.000333 -0.000242 0.000002 -0.001114 -0.000010 17 H -0.000131 -0.001962 0.000032 0.000032 0.000000 18 H 0.000045 -0.000117 -0.000000 0.000001 -0.000000 19 Al 10.924326 0.328392 0.486749 -0.001087 -0.000122 20 Cl 0.328392 16.712804 -0.012036 -0.007354 -0.018674 21 Cl 0.486749 -0.012036 16.788342 -0.000005 -0.001139 22 Cl -0.001087 -0.007354 -0.000005 16.726732 -0.012637 23 Cl -0.000122 -0.018674 -0.001139 -0.012637 16.760852 Mulliken charges: 1 1 Al 0.563568 2 Cl -0.227978 3 Cl -0.096952 4 Cl 0.141294 5 C -0.034578 6 N -0.102819 7 C -0.115841 8 C -0.217829 9 C -0.084073 10 C -0.179833 11 C -0.142902 12 C -0.154833 13 H 0.141290 14 H 0.149765 15 H 0.140599 16 H 0.147844 17 H 0.164620 18 H 0.139411 19 Al 0.525257 20 Cl -0.137282 21 Cl -0.227674 22 Cl -0.183540 23 Cl -0.207513 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.563568 2 Cl -0.227978 3 Cl -0.096952 4 Cl 0.141294 5 C -0.034578 6 N -0.102819 7 C 0.025449 8 C -0.068064 9 C 0.056527 10 C -0.031989 11 C 0.021718 12 C -0.015422 19 Al 0.525257 20 Cl -0.137282 21 Cl -0.227674 22 Cl -0.183540 23 Cl -0.207513 Electronic spatial extent (au): = 9192.6006 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3837 Y= 1.0301 Z= 1.2040 Tot= 2.1036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.2315 YY= -172.0114 ZZ= -148.5992 XY= -8.4991 XZ= -14.8515 YZ= 3.3908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9508 YY= -0.7307 ZZ= 22.6815 XY= -8.4991 XZ= -14.8515 YZ= 3.3908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.6274 YYY= -17.6227 ZZZ= 12.0356 XYY= 18.0722 XXY= 54.1144 XXZ= 16.6181 XZZ= -0.0558 YZZ= -9.6646 YYZ= 20.2271 XYZ= 1.3177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8838.1453 YYYY= -3517.4133 ZZZZ= -1248.0918 XXXY= -398.3907 XXXZ= -226.0155 YYYX= 25.1799 YYYZ= 57.8062 ZZZX= -60.4834 ZZZY= 16.9352 XXYY= -2018.2936 XXZZ= -1414.9129 YYZZ= -767.8510 XXYZ= 9.1123 YYXZ= -79.8986 ZZXY= 22.1455 N-N= 2.441757033666D+03 E-N=-1.445628217844D+04 KE= 4.024911661251D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25764 LenP2D= 56538. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007334102 -0.009089111 0.010680900 2 17 0.000587165 -0.001749727 0.000745812 3 17 -0.000410346 0.000945147 -0.001991803 4 17 0.003466876 0.001130500 -0.001910035 5 6 0.009727231 0.003039856 -0.002400750 6 7 -0.013963126 -0.004059883 0.004059894 7 6 0.001221024 -0.000335970 0.000840527 8 6 0.001533671 -0.000073974 0.000807905 9 6 0.000646346 0.001021119 -0.001154956 10 6 -0.000836763 0.000382760 -0.000953437 11 6 -0.001560499 -0.000504203 -0.000485239 12 6 -0.000808285 -0.001134475 0.000858664 13 1 0.000680284 -0.000521682 0.001211831 14 1 0.001391919 0.000124264 0.000202822 15 1 0.000890919 0.000685168 -0.000984428 16 1 -0.000379550 0.000256155 -0.001087682 17 1 -0.001125086 -0.000414541 -0.000300921 18 1 -0.000606880 -0.000877974 0.000781778 19 13 -0.000745503 0.000155296 -0.007150219 20 17 0.004560873 0.006435163 -0.001663337 21 17 -0.001228953 0.000756317 0.002967916 22 17 0.004282117 0.000805585 -0.001072689 23 17 0.000010670 0.003024210 -0.002002554 ------------------------------------------------------------------- Cartesian Forces: Max 0.013963126 RMS 0.003408046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 46 DE= -1.22D-03 DEPred=-4.74D-03 R= 2.58D-01 Trust test= 2.58D-01 RLast= 7.74D-01 DXMaxT set to 6.81D-01 ITU= 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 ITU= 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 ITU= 0 1 0 -1 1 0 Eigenvalues --- -0.00626 0.00026 0.00064 0.00086 0.00099 Eigenvalues --- 0.00169 0.00210 0.00231 0.00256 0.00437 Eigenvalues --- 0.00505 0.00814 0.01581 0.01585 0.01698 Eigenvalues --- 0.01851 0.02412 0.02831 0.03250 0.04607 Eigenvalues --- 0.05322 0.06073 0.06763 0.06785 0.06793 Eigenvalues --- 0.07052 0.07088 0.07105 0.07494 0.08803 Eigenvalues --- 0.09481 0.09529 0.09563 0.10476 0.12686 Eigenvalues --- 0.12757 0.16330 0.18242 0.20300 0.23127 Eigenvalues --- 0.26574 0.29747 0.29762 0.31051 0.33766 Eigenvalues --- 0.42444 0.43458 0.43566 0.58382 0.58744 Eigenvalues --- 0.64393 0.66045 0.67266 0.67319 0.76135 Eigenvalues --- 0.99236 1.07742 1.21603 1.21706 1.46730 Eigenvalues --- 1.57566 1.57618 2.90378 RFO step: Lambda=-8.54930836D-03 EMin=-6.26428086D-03 Quartic linear search produced a step of -0.35837. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.662 B after Tr= 0.001391 0.010026 -0.007410 Rot= 0.999999 -0.000878 0.001442 0.000220 Ang= -0.20 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.25289 -0.00733 -0.03028 -0.05685 -0.07998 -3.33286 Y1 4.97452 -0.00909 0.02599 -0.05558 -0.01591 4.95862 Z1 -1.31137 0.01068 -0.02333 0.09524 0.06356 -1.24780 X2 -7.57994 0.00059 0.00755 0.05748 0.06998 -7.50996 Y2 -3.21703 -0.00175 0.00185 -0.01496 0.00327 -3.21376 Z2 -1.63242 0.00075 -0.03723 -0.04536 -0.11733 -1.74975 X3 -5.47766 -0.00041 -0.03105 -0.11213 -0.12835 -5.60601 Y3 2.72959 0.00095 0.03791 0.09478 0.15261 2.88220 Z3 -4.07396 -0.00199 -0.04834 -0.09190 -0.15881 -4.23277 X4 3.00288 0.00347 0.06348 0.17124 0.22268 3.22556 Y4 2.60625 0.00113 -0.01576 -0.02252 -0.03855 2.56770 Z4 4.90719 -0.00191 0.04059 0.09513 0.14213 5.04932 X5 5.79228 0.00973 0.05985 0.16458 0.21566 6.00794 Y5 3.32310 0.00304 -0.01521 -0.03207 -0.04698 3.27613 Z5 3.83426 -0.00240 0.05483 0.12322 0.19372 4.02799 X6 7.78561 -0.01396 0.05620 0.16093 0.21056 7.99617 Y6 3.85208 -0.00406 -0.01238 -0.04120 -0.05295 3.79913 Z6 3.11200 0.00406 0.07421 0.13780 0.23433 3.34634 X7 3.45360 0.00122 0.01740 0.04187 0.05398 3.50757 Y7 -3.73821 -0.00034 0.00525 0.00698 0.01764 -3.72057 Z7 1.75110 0.00084 -0.00302 0.00041 -0.00644 1.74466 X8 4.75753 0.00153 -0.00408 -0.01485 -0.01875 4.73878 Y8 -2.12192 -0.00007 0.01857 0.02624 0.05257 -2.06936 Z8 0.15262 0.00081 -0.01687 -0.03797 -0.05224 0.10039 X9 3.54975 0.00065 -0.03174 -0.07815 -0.10334 3.44642 Y9 -1.06999 0.00102 0.00911 -0.00857 0.01248 -1.05751 Z9 -1.91552 -0.00115 -0.01291 -0.02802 -0.04029 -1.95581 X10 1.04199 -0.00084 -0.03765 -0.08451 -0.11468 0.92731 Y10 -1.64674 0.00038 -0.01372 -0.06321 -0.06314 -1.70988 Z10 -2.40016 -0.00095 0.00459 0.02043 0.01725 -2.38291 X11 -0.25798 -0.00156 -0.01662 -0.02718 -0.04178 -0.29977 Y11 -3.26417 -0.00050 -0.02602 -0.08440 -0.09898 -3.36315 Z11 -0.80691 -0.00049 0.01857 0.05738 0.06174 -0.74516 X12 0.94423 -0.00081 0.01128 0.03608 0.04298 0.98720 Y12 -4.30419 -0.00113 -0.01686 -0.04938 -0.05900 -4.36319 Z12 1.27432 0.00086 0.01489 0.04761 0.05027 1.32458 X13 4.39469 0.00068 0.03849 0.08950 0.11770 4.51240 Y13 -4.54902 -0.00052 0.01319 0.03671 0.05203 -4.49699 Z13 3.37062 0.00121 -0.00559 -0.00597 -0.01386 3.35676 X14 6.71173 0.00139 0.00001 -0.01050 -0.01104 6.70069 Y14 -1.66900 0.00012 0.03717 0.06873 0.11221 -1.55679 Z14 0.53100 0.00020 -0.02999 -0.07529 -0.09612 0.43489 X15 4.55565 0.00089 -0.04903 -0.12272 -0.16097 4.39467 Y15 0.21285 0.00069 0.02027 0.00614 0.04015 0.25300 Z15 -3.14350 -0.00098 -0.02332 -0.05852 -0.07616 -3.21967 X16 0.09608 -0.00038 -0.05863 -0.13288 -0.17906 -0.08298 Y16 -0.82247 0.00026 -0.02169 -0.08992 -0.09456 -0.91703 Z16 -4.01132 -0.00109 0.00719 0.02879 0.02667 -3.98465 X17 -2.21428 -0.00113 -0.02128 -0.03140 -0.04994 -2.26421 Y17 -3.70949 -0.00041 -0.04084 -0.12411 -0.15206 -3.86155 Z17 -1.18139 -0.00030 0.03269 0.09507 0.10701 -1.07438 X18 -0.07778 -0.00061 0.02821 0.08073 0.10029 0.02251 Y18 -5.55519 -0.00088 -0.02687 -0.06512 -0.08658 -5.64177 Z18 2.52267 0.00078 0.02612 0.07733 0.08619 2.60886 X19 -7.40649 -0.00075 0.00504 -0.00714 0.00206 -7.40443 Y19 0.61612 0.00016 0.00014 0.01051 0.02546 0.64158 Z19 -0.73805 -0.00715 -0.02703 -0.08935 -0.14405 -0.88210 X20 -4.30924 0.00456 0.04361 0.10495 0.14629 -4.16295 Y20 1.69404 0.00644 -0.00159 0.15138 0.15892 1.85296 Z20 1.79413 -0.00166 -0.04882 -0.18832 -0.25332 1.54081 X21 -10.82013 -0.00123 -0.01836 -0.06547 -0.08096 -10.90109 Y21 2.51732 0.00076 -0.01830 -0.06189 -0.06512 2.45220 Z21 -0.20363 0.00297 0.02143 0.05927 0.04612 -0.15751 X22 0.56096 0.00428 0.01858 -0.09687 -0.06912 0.49184 Y22 5.14552 0.00081 -0.03308 -0.01918 -0.03908 5.10644 Z22 -2.05243 -0.00107 0.05751 0.07029 0.13074 -1.92169 X23 -5.25059 0.00001 -0.05099 -0.09813 -0.14421 -5.39480 Y23 7.99606 0.00302 0.07289 0.10030 0.18555 8.18161 Z23 0.22074 -0.00200 -0.07617 -0.11632 -0.20113 0.01961 Item Value Threshold Converged? Maximum Force 0.013963 0.000450 NO RMS Force 0.003408 0.000300 NO Maximum Displacement 0.253320 0.001800 NO RMS Displacement 0.111391 0.001200 NO Predicted change in Energy=-8.609356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.763676 2.623986 -0.660309 2 17 0 -3.974100 -1.700650 -0.925926 3 17 0 -2.966572 1.525192 -2.239886 4 17 0 1.706892 1.358769 2.671986 5 6 0 3.179264 1.733651 2.131518 6 7 0 4.231389 2.010414 1.770805 7 6 0 1.856127 -1.968843 0.923234 8 6 0 2.507656 -1.095058 0.053123 9 6 0 1.823765 -0.559611 -1.034971 10 6 0 0.490713 -0.904830 -1.260981 11 6 0 -0.158630 -1.779704 -0.394324 12 6 0 0.522404 -2.308898 0.700938 13 1 0 2.387857 -2.379704 1.776321 14 1 0 3.545854 -0.823820 0.230132 15 1 0 2.325560 0.133881 -1.703774 16 1 0 -0.043910 -0.485270 -2.108587 17 1 0 -1.198170 -2.043446 -0.568536 18 1 0 0.011913 -2.985497 1.380547 19 13 0 -3.918255 0.339510 -0.466787 20 17 0 -2.202941 0.980546 0.815361 21 17 0 -5.768609 1.297650 -0.083351 22 17 0 0.260270 2.702210 -1.016915 23 17 0 -2.854803 4.329523 0.010380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.864052 0.000000 3 Cl 2.269222 3.625970 0.000000 4 Cl 4.974918 7.387740 6.781995 0.000000 5 C 5.746273 8.503706 7.544795 1.612613 0.000000 6 N 6.498276 9.400767 8.254195 2.758596 1.146158 7 C 6.058437 6.122326 6.743295 3.762101 4.113284 8 C 5.708288 6.583194 6.487740 3.677082 3.573847 9 C 4.810967 5.910085 5.361488 4.175569 4.138005 10 C 4.230322 4.547543 4.337751 4.698000 5.069413 11 C 4.694614 3.853137 4.713064 4.767855 5.464895 12 C 5.604686 4.820291 5.960004 4.328952 5.044569 13 H 6.943292 6.945340 7.749067 3.904114 4.203829 14 H 6.393071 7.658656 7.350546 3.756079 3.207852 15 H 4.900132 6.607289 5.498166 4.585889 4.242351 16 H 3.837001 4.280447 3.549810 5.414764 5.769832 17 H 4.702461 2.819757 4.319240 5.524078 6.381120 18 H 6.227689 4.781104 6.505784 4.838741 5.732925 19 Al 3.146187 2.091932 2.335684 6.521739 7.685676 20 Cl 2.251988 3.654846 3.195982 4.344756 5.591741 21 Cl 4.258114 3.594439 3.543138 7.967355 9.228227 22 Cl 2.056610 6.109283 3.646030 4.183962 4.401280 23 Cl 2.132894 6.204231 3.597284 6.059587 6.902735 6 7 8 9 10 6 N 0.000000 7 C 4.711128 0.000000 8 C 3.945332 1.394663 0.000000 9 C 4.502673 2.412788 1.392249 0.000000 10 C 5.628768 2.786983 2.414770 1.395451 0.000000 11 C 6.190723 2.414742 2.788912 2.414321 1.392173 12 C 5.792896 1.394227 2.415429 2.786920 2.412786 13 H 4.761488 1.085956 2.152691 3.396218 3.872933 14 H 3.297956 2.155608 1.087546 2.153110 3.400568 15 H 4.384776 3.397497 2.151775 1.086290 2.154449 16 H 6.289380 3.873379 3.399312 2.155548 1.086411 17 H 7.168432 3.399952 3.875441 3.398738 2.151337 18 H 6.550985 2.154959 3.400669 3.873301 3.396483 19 Al 8.614839 6.372138 6.604592 5.839696 4.649530 20 Cl 6.585902 5.018621 5.203735 4.691500 3.888652 21 Cl 10.195386 8.355823 8.616278 7.873954 6.739202 22 Cl 4.900995 5.303741 4.540370 3.617225 3.622625 23 Cl 7.661037 7.918053 7.627835 6.847291 6.340922 11 12 13 14 15 11 C 0.000000 12 C 1.394078 0.000000 13 H 3.399455 2.154385 0.000000 14 H 3.876449 3.401230 2.480410 0.000000 15 H 3.398186 3.873136 4.293373 2.479173 0.000000 16 H 2.151143 3.397022 4.959322 4.297746 2.482259 17 H 1.086532 2.154624 4.297792 4.962975 4.294903 18 H 2.152485 1.086396 2.483693 4.299424 4.959488 19 Al 4.316376 5.300671 7.224452 7.586301 6.368489 20 Cl 3.641637 4.273294 5.769761 6.053666 5.250733 21 Cl 6.406143 7.293774 9.138339 9.558144 8.336408 22 Cl 4.544298 5.303860 6.176944 4.978259 3.366528 23 Cl 6.689976 7.480043 8.695847 8.220319 6.883160 16 17 18 19 20 16 H 0.000000 17 H 2.476284 0.000000 18 H 4.292820 2.480058 0.000000 19 Al 4.287927 3.617693 5.469418 0.000000 20 Cl 3.919120 3.474085 4.577609 2.235427 0.000000 21 Cl 6.328710 5.682186 7.341851 2.118694 3.690830 22 Cl 3.382943 4.984911 6.177338 4.831673 3.519768 23 Cl 5.964342 6.610167 7.975270 4.156780 3.505505 21 22 23 21 Cl 0.000000 22 Cl 6.260329 0.000000 23 Cl 4.206104 3.661579 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.866925 -1.582738 -0.603690 2 17 0 2.586084 2.901440 0.168088 3 17 0 2.317569 -0.207749 -1.678124 4 17 0 -3.476409 -1.011324 1.754010 5 6 0 -4.704110 -1.431147 0.796398 6 7 0 -5.587166 -1.743056 0.135638 7 6 0 -3.518880 2.483701 0.362464 8 6 0 -3.818706 1.674956 -0.733492 9 6 0 -2.817854 1.332194 -1.638572 10 6 0 -1.518073 1.805783 -1.455357 11 6 0 -1.219548 2.615857 -0.363200 12 6 0 -2.218876 2.951779 0.548914 13 1 0 -4.298328 2.743938 1.072420 14 1 0 -4.830995 1.303645 -0.875466 15 1 0 -3.046901 0.688847 -2.483361 16 1 0 -0.736355 1.536493 -2.160118 17 1 0 -0.205898 2.979514 -0.218910 18 1 0 -1.982515 3.577766 1.404794 19 13 0 2.632777 0.822302 0.394329 20 17 0 0.719886 -0.103417 1.087889 21 17 0 4.408883 -0.027869 1.176325 22 17 0 -0.970144 -1.774776 -1.508093 23 17 0 1.920678 -3.267003 0.172254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2745522 0.1374205 0.1111114 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2428.1155417000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2428.0964360175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25635 LenP2D= 56230. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.47D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999958 -0.002018 0.008253 -0.003569 Ang= -1.06 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23018700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1017 736. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2736. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1565 964. Error on total polarization charges = 0.01974 SCF Done: E(RwB97XD) = -4031.90227078 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77453-101.75020-101.74042-101.69586-101.69562 Alpha occ. eigenvalues -- -101.69149-101.68918 -56.27282 -56.26671 -14.45982 Alpha occ. eigenvalues -- -10.38846 -10.29278 -10.29250 -10.29229 -10.29194 Alpha occ. eigenvalues -- -10.29173 -10.29125 -9.65859 -9.63806 -9.62753 Alpha occ. eigenvalues -- -9.58340 -9.58315 -9.57845 -9.57606 -7.40618 Alpha occ. eigenvalues -- -7.39580 -7.39578 -7.38003 -7.37918 -7.37642 Alpha occ. eigenvalues -- -7.36939 -7.36883 -7.36599 -7.32641 -7.32624 Alpha occ. eigenvalues -- -7.32274 -7.32253 -7.32249 -7.32233 -7.32160 Alpha occ. eigenvalues -- -7.31918 -7.31780 -7.31766 -7.31540 -7.31533 Alpha occ. eigenvalues -- -4.33867 -4.33347 -2.87958 -2.87790 -2.87651 Alpha occ. eigenvalues -- -2.87429 -2.87292 -2.87121 -1.06822 -1.00733 Alpha occ. eigenvalues -- -0.99250 -0.96295 -0.96037 -0.92865 -0.92561 Alpha occ. eigenvalues -- -0.91489 -0.91294 -0.84911 -0.84838 -0.69947 Alpha occ. eigenvalues -- -0.69905 -0.66255 -0.61787 -0.58321 -0.58269 Alpha occ. eigenvalues -- -0.55085 -0.53727 -0.53201 -0.53111 -0.52595 Alpha occ. eigenvalues -- -0.51371 -0.50966 -0.50738 -0.50529 -0.48937 Alpha occ. eigenvalues -- -0.48516 -0.48123 -0.47353 -0.46661 -0.45992 Alpha occ. eigenvalues -- -0.45245 -0.43851 -0.43538 -0.43143 -0.42715 Alpha occ. eigenvalues -- -0.42602 -0.42445 -0.42023 -0.41747 -0.41715 Alpha occ. eigenvalues -- -0.41486 -0.41330 -0.40933 -0.33665 -0.33537 Alpha virt. eigenvalues -- 0.03197 0.04778 0.04891 0.05163 0.06106 Alpha virt. eigenvalues -- 0.07358 0.08174 0.08286 0.08657 0.09763 Alpha virt. eigenvalues -- 0.10812 0.11860 0.12349 0.12680 0.14059 Alpha virt. eigenvalues -- 0.15397 0.16045 0.16601 0.17482 0.17853 Alpha virt. eigenvalues -- 0.18429 0.19091 0.19756 0.20147 0.20987 Alpha virt. eigenvalues -- 0.21091 0.21506 0.21980 0.23091 0.23323 Alpha virt. eigenvalues -- 0.24113 0.25013 0.25556 0.25879 0.27082 Alpha virt. eigenvalues -- 0.27176 0.27882 0.28883 0.29192 0.29466 Alpha virt. eigenvalues -- 0.29761 0.30284 0.30485 0.30811 0.31348 Alpha virt. eigenvalues -- 0.31487 0.32382 0.32862 0.33700 0.34076 Alpha virt. eigenvalues -- 0.34463 0.34605 0.36364 0.36936 0.37251 Alpha virt. eigenvalues -- 0.37664 0.38373 0.38861 0.39507 0.40263 Alpha virt. eigenvalues -- 0.40642 0.41028 0.41055 0.41533 0.41806 Alpha virt. eigenvalues -- 0.41967 0.42061 0.42557 0.42904 0.43903 Alpha virt. eigenvalues -- 0.44464 0.45040 0.45460 0.46233 0.46910 Alpha virt. eigenvalues -- 0.48140 0.48486 0.48887 0.49511 0.49759 Alpha virt. eigenvalues -- 0.49898 0.50308 0.50715 0.51085 0.51270 Alpha virt. eigenvalues -- 0.52238 0.52462 0.52846 0.53285 0.53667 Alpha virt. eigenvalues -- 0.54438 0.55142 0.55335 0.56189 0.56358 Alpha virt. eigenvalues -- 0.56934 0.57230 0.57603 0.58510 0.59246 Alpha virt. eigenvalues -- 0.59556 0.59617 0.59963 0.60259 0.61098 Alpha virt. eigenvalues -- 0.61929 0.62024 0.62997 0.63475 0.63744 Alpha virt. eigenvalues -- 0.63801 0.64777 0.65270 0.65778 0.66147 Alpha virt. eigenvalues -- 0.67413 0.67985 0.68197 0.68537 0.69703 Alpha virt. eigenvalues -- 0.70587 0.71353 0.71761 0.72211 0.72708 Alpha virt. eigenvalues -- 0.73256 0.75332 0.75725 0.76022 0.76589 Alpha virt. eigenvalues -- 0.77680 0.78524 0.78821 0.79510 0.80168 Alpha virt. eigenvalues -- 0.80837 0.81183 0.82393 0.82664 0.83337 Alpha virt. eigenvalues -- 0.83611 0.84802 0.85164 0.85901 0.86147 Alpha virt. eigenvalues -- 0.86904 0.87810 0.88471 0.89034 0.89664 Alpha virt. eigenvalues -- 0.90483 0.92002 0.93311 0.93682 0.96311 Alpha virt. eigenvalues -- 0.97133 0.97598 0.98496 1.01018 1.02347 Alpha virt. eigenvalues -- 1.04144 1.05149 1.05263 1.05879 1.06258 Alpha virt. eigenvalues -- 1.06734 1.07915 1.08649 1.09162 1.09888 Alpha virt. eigenvalues -- 1.10397 1.11071 1.11871 1.13040 1.13434 Alpha virt. eigenvalues -- 1.14591 1.14930 1.15695 1.15789 1.16018 Alpha virt. eigenvalues -- 1.16645 1.17392 1.17617 1.18193 1.18703 Alpha virt. eigenvalues -- 1.18886 1.19280 1.19367 1.21340 1.21585 Alpha virt. eigenvalues -- 1.22187 1.24103 1.25048 1.26022 1.26369 Alpha virt. eigenvalues -- 1.26976 1.27889 1.28612 1.29889 1.31599 Alpha virt. eigenvalues -- 1.32227 1.33457 1.34128 1.34537 1.35602 Alpha virt. eigenvalues -- 1.37614 1.38007 1.39300 1.42284 1.42732 Alpha virt. eigenvalues -- 1.43028 1.44773 1.45349 1.46808 1.48286 Alpha virt. eigenvalues -- 1.50245 1.54695 1.56438 1.56946 1.57512 Alpha virt. eigenvalues -- 1.59713 1.61147 1.65002 1.66221 1.67890 Alpha virt. eigenvalues -- 1.67963 1.69057 1.70825 1.71178 1.74059 Alpha virt. eigenvalues -- 1.76545 1.77339 1.80940 1.82168 1.82363 Alpha virt. eigenvalues -- 1.82439 1.82871 1.83217 1.83759 1.84372 Alpha virt. eigenvalues -- 1.84680 1.85086 1.85336 1.86104 1.86486 Alpha virt. eigenvalues -- 1.87482 1.87947 1.88200 1.88625 1.89487 Alpha virt. eigenvalues -- 1.90085 1.90419 1.90604 1.90998 1.92389 Alpha virt. eigenvalues -- 1.93340 1.94955 1.95113 1.95861 1.96400 Alpha virt. eigenvalues -- 1.97065 1.97501 1.98314 1.99352 1.99375 Alpha virt. eigenvalues -- 2.00305 2.00808 2.01131 2.01476 2.02380 Alpha virt. eigenvalues -- 2.02551 2.04084 2.04332 2.04892 2.05989 Alpha virt. eigenvalues -- 2.06208 2.06857 2.08234 2.10010 2.10326 Alpha virt. eigenvalues -- 2.10366 2.10685 2.11807 2.12152 2.12665 Alpha virt. eigenvalues -- 2.12835 2.13168 2.13507 2.13972 2.14218 Alpha virt. eigenvalues -- 2.14540 2.15009 2.15587 2.16077 2.16282 Alpha virt. eigenvalues -- 2.16572 2.16791 2.16943 2.17192 2.17604 Alpha virt. eigenvalues -- 2.17829 2.18409 2.19725 2.20360 2.21168 Alpha virt. eigenvalues -- 2.22582 2.24535 2.25383 2.26214 2.26499 Alpha virt. eigenvalues -- 2.26997 2.27333 2.28871 2.29124 2.29700 Alpha virt. eigenvalues -- 2.31047 2.31218 2.31619 2.32212 2.32646 Alpha virt. eigenvalues -- 2.34115 2.34488 2.34985 2.35365 2.35610 Alpha virt. eigenvalues -- 2.36112 2.36272 2.36731 2.36894 2.37778 Alpha virt. eigenvalues -- 2.38211 2.38328 2.38678 2.39409 2.40712 Alpha virt. eigenvalues -- 2.41521 2.42071 2.42523 2.43812 2.44580 Alpha virt. eigenvalues -- 2.45389 2.45547 2.46166 2.46566 2.47351 Alpha virt. eigenvalues -- 2.48207 2.49051 2.50609 2.51916 2.52196 Alpha virt. eigenvalues -- 2.53602 2.54378 2.54651 2.56391 2.59149 Alpha virt. eigenvalues -- 2.60099 2.62121 2.63787 2.66330 2.68024 Alpha virt. eigenvalues -- 2.69125 2.70442 2.70887 2.71458 2.71870 Alpha virt. eigenvalues -- 2.73339 2.74531 2.75998 2.78257 2.78473 Alpha virt. eigenvalues -- 2.78935 2.80797 2.83437 2.84363 2.84972 Alpha virt. eigenvalues -- 2.85413 2.86153 2.87885 2.89622 2.90967 Alpha virt. eigenvalues -- 2.91339 2.91818 2.93346 2.95210 2.96678 Alpha virt. eigenvalues -- 2.98644 2.99276 3.00010 3.00890 3.02152 Alpha virt. eigenvalues -- 3.02572 3.07020 3.07164 3.08079 3.11178 Alpha virt. eigenvalues -- 3.12436 3.12722 3.12861 3.13999 3.14678 Alpha virt. eigenvalues -- 3.14738 3.15265 3.15816 3.20607 3.22425 Alpha virt. eigenvalues -- 3.22809 3.23400 3.24831 3.26500 3.27476 Alpha virt. eigenvalues -- 3.30003 3.30893 3.31206 3.31995 3.33476 Alpha virt. eigenvalues -- 3.35973 3.38861 3.39376 3.39650 3.39977 Alpha virt. eigenvalues -- 3.40489 3.41012 3.42415 3.44464 3.49221 Alpha virt. eigenvalues -- 3.49461 3.49902 3.50780 3.52625 3.58756 Alpha virt. eigenvalues -- 3.59244 3.62520 3.63675 3.65302 3.68135 Alpha virt. eigenvalues -- 3.69242 3.71908 3.72709 3.76594 3.83618 Alpha virt. eigenvalues -- 3.84037 3.84896 3.85211 3.85445 3.85494 Alpha virt. eigenvalues -- 3.86088 3.87314 3.88068 3.88316 3.89323 Alpha virt. eigenvalues -- 3.90463 3.90722 3.91804 3.94031 3.95186 Alpha virt. eigenvalues -- 3.95537 3.96916 3.97215 3.99135 4.01021 Alpha virt. eigenvalues -- 4.03622 4.03748 4.03881 4.06186 4.07056 Alpha virt. eigenvalues -- 4.15285 4.18098 4.19156 4.22622 4.23853 Alpha virt. eigenvalues -- 4.24519 4.29545 4.31437 4.32324 4.32731 Alpha virt. eigenvalues -- 4.34515 4.35085 4.39334 4.39845 4.40032 Alpha virt. eigenvalues -- 4.40675 4.41146 4.50369 4.56019 4.56174 Alpha virt. eigenvalues -- 4.56342 4.56447 4.63385 4.67675 4.68045 Alpha virt. eigenvalues -- 4.68560 4.73320 4.73889 4.75069 4.75760 Alpha virt. eigenvalues -- 4.79727 4.83599 4.83898 4.84765 4.85755 Alpha virt. eigenvalues -- 4.86026 4.89223 4.94662 5.06570 5.06991 Alpha virt. eigenvalues -- 5.11782 5.12539 5.13585 5.20742 5.21707 Alpha virt. eigenvalues -- 5.28678 5.29485 5.32797 5.42544 5.43823 Alpha virt. eigenvalues -- 5.51174 5.52554 5.54385 5.62045 5.63208 Alpha virt. eigenvalues -- 5.65623 5.67216 5.68643 5.84955 5.85460 Alpha virt. eigenvalues -- 5.90360 5.96749 6.23398 6.24059 6.31063 Alpha virt. eigenvalues -- 6.87337 7.78277 7.86748 8.07982 8.10080 Alpha virt. eigenvalues -- 8.13197 8.13889 8.14313 8.14720 8.15570 Alpha virt. eigenvalues -- 8.16427 8.17412 8.17515 8.17771 8.19275 Alpha virt. eigenvalues -- 8.19567 8.20176 8.20842 8.21305 8.22712 Alpha virt. eigenvalues -- 8.24195 8.24568 8.25292 8.25936 8.27959 Alpha virt. eigenvalues -- 8.28709 8.30177 8.30672 8.30905 8.31589 Alpha virt. eigenvalues -- 8.32373 8.33100 8.33375 8.35131 8.35980 Alpha virt. eigenvalues -- 8.36195 8.46144 8.49618 9.42445 9.47302 Alpha virt. eigenvalues -- 9.49473 9.54599 9.58045 9.62487 10.79941 Alpha virt. eigenvalues -- 10.81950 10.83822 10.84584 10.85030 10.85235 Alpha virt. eigenvalues -- 10.86638 10.88730 10.89449 10.91341 10.93697 Alpha virt. eigenvalues -- 10.95156 11.03010 11.07578 11.09718 11.11560 Alpha virt. eigenvalues -- 11.20202 11.22509 11.26412 11.29824 11.43973 Alpha virt. eigenvalues -- 22.48646 22.64569 23.25272 23.25852 23.35140 Alpha virt. eigenvalues -- 23.36199 24.20587 24.99951 25.00808 25.04806 Alpha virt. eigenvalues -- 25.27902 25.30921 25.52799 26.73033 32.21088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.931538 -0.001179 0.282941 0.001385 -0.000152 -0.000033 2 Cl -0.001179 16.777853 -0.010582 -0.000000 0.000000 -0.000000 3 Cl 0.282941 -0.010582 16.687001 -0.000000 0.000000 -0.000000 4 Cl 0.001385 -0.000000 -0.000000 16.507114 0.406825 -0.051100 5 C -0.000152 0.000000 0.000000 0.406825 4.783104 0.856216 6 N -0.000033 -0.000000 -0.000000 -0.051100 0.856216 6.282670 7 C 0.000073 0.000034 -0.000004 -0.003138 -0.001828 -0.000214 8 C -0.000079 -0.000001 0.000004 0.001702 0.004199 -0.002141 9 C -0.000209 0.000023 -0.000273 -0.001746 -0.001109 -0.000418 10 C 0.001786 0.000660 -0.002182 0.000412 0.000174 0.000032 11 C 0.001096 -0.011089 0.000491 0.000253 -0.000068 0.000008 12 C -0.000178 0.000788 0.000065 -0.000213 0.000038 -0.000017 13 H 0.000003 0.000000 -0.000000 0.000281 0.000086 0.000000 14 H -0.000006 -0.000000 0.000000 -0.000913 0.000301 0.002240 15 H -0.000015 0.000000 -0.000004 -0.000233 0.000119 0.000110 16 H 0.000480 0.000393 0.001799 0.000013 -0.000000 -0.000000 17 H 0.000040 0.008965 0.000008 0.000005 -0.000000 0.000000 18 H -0.000011 0.000133 0.000000 -0.000091 0.000000 0.000000 19 Al 0.016443 0.477874 0.246730 -0.000011 0.000002 -0.000000 20 Cl 0.266078 -0.010018 -0.043552 -0.000077 -0.000009 -0.000000 21 Cl -0.001994 -0.014987 -0.015441 0.000000 0.000000 0.000000 22 Cl 0.494358 0.000001 -0.009670 -0.000569 0.001277 -0.000078 23 Cl 0.471526 -0.000007 -0.013437 -0.000006 -0.000002 -0.000000 7 8 9 10 11 12 1 Al 0.000073 -0.000079 -0.000209 0.001786 0.001096 -0.000178 2 Cl 0.000034 -0.000001 0.000023 0.000660 -0.011089 0.000788 3 Cl -0.000004 0.000004 -0.000273 -0.002182 0.000491 0.000065 4 Cl -0.003138 0.001702 -0.001746 0.000412 0.000253 -0.000213 5 C -0.001828 0.004199 -0.001109 0.000174 -0.000068 0.000038 6 N -0.000214 -0.002141 -0.000418 0.000032 0.000008 -0.000017 7 C 4.981055 0.414606 -0.039198 -0.045044 -0.029531 0.460037 8 C 0.414606 5.084722 0.421402 -0.008448 -0.058699 -0.025315 9 C -0.039198 0.421402 4.974122 0.412948 -0.028857 -0.025541 10 C -0.045044 -0.008448 0.412948 5.104622 0.382390 -0.020701 11 C -0.029531 -0.058699 -0.028857 0.382390 5.073608 0.446341 12 C 0.460037 -0.025315 -0.025541 -0.020701 0.446341 4.937421 13 H 0.448944 -0.043935 0.008508 -0.003364 0.009411 -0.041561 14 H -0.040536 0.448470 -0.043286 0.008691 -0.003281 0.007394 15 H 0.007637 -0.034620 0.443012 -0.043845 0.007826 -0.002654 16 H -0.001608 0.005863 -0.030568 0.433033 -0.033687 0.005046 17 H 0.004006 -0.001214 0.002552 -0.042933 0.429140 -0.025257 18 H -0.036408 0.007483 -0.002311 0.008058 -0.037921 0.440284 19 Al 0.000085 -0.000085 -0.000054 0.000100 0.002304 0.000229 20 Cl 0.001313 -0.000709 0.001246 -0.006602 0.001106 -0.001843 21 Cl 0.000000 0.000000 -0.000001 -0.000014 -0.000029 0.000002 22 Cl 0.000139 -0.001267 -0.001363 -0.005351 -0.000151 0.000175 23 Cl 0.000001 -0.000001 0.000016 -0.000070 0.000016 -0.000002 13 14 15 16 17 18 1 Al 0.000003 -0.000006 -0.000015 0.000480 0.000040 -0.000011 2 Cl 0.000000 -0.000000 0.000000 0.000393 0.008965 0.000133 3 Cl -0.000000 0.000000 -0.000004 0.001799 0.000008 0.000000 4 Cl 0.000281 -0.000913 -0.000233 0.000013 0.000005 -0.000091 5 C 0.000086 0.000301 0.000119 -0.000000 -0.000000 0.000000 6 N 0.000000 0.002240 0.000110 -0.000000 0.000000 0.000000 7 C 0.448944 -0.040536 0.007637 -0.001608 0.004006 -0.036408 8 C -0.043935 0.448470 -0.034620 0.005863 -0.001214 0.007483 9 C 0.008508 -0.043286 0.443012 -0.030568 0.002552 -0.002311 10 C -0.003364 0.008691 -0.043845 0.433033 -0.042933 0.008058 11 C 0.009411 -0.003281 0.007826 -0.033687 0.429140 -0.037921 12 C -0.041561 0.007394 -0.002654 0.005046 -0.025257 0.440284 13 H 0.488265 -0.004116 -0.000105 0.000029 -0.000146 -0.004336 14 H -0.004116 0.479236 -0.003898 -0.000105 0.000036 -0.000109 15 H -0.000105 -0.003898 0.485834 -0.003433 -0.000130 0.000027 16 H 0.000029 -0.000105 -0.003433 0.479531 -0.002811 -0.000124 17 H -0.000146 0.000036 -0.000130 -0.002811 0.465735 -0.003713 18 H -0.004336 -0.000109 0.000027 -0.000124 -0.003713 0.488727 19 Al 0.000001 -0.000000 0.000003 0.000538 -0.000859 0.000038 20 Cl 0.000014 -0.000004 0.000036 -0.000408 -0.001166 -0.000134 21 Cl -0.000000 0.000000 -0.000000 0.000002 0.000033 -0.000000 22 Cl -0.000001 -0.000044 0.002768 -0.000909 0.000018 0.000002 23 Cl 0.000000 -0.000000 0.000001 -0.000005 -0.000000 -0.000000 19 20 21 22 23 1 Al 0.016443 0.266078 -0.001994 0.494358 0.471526 2 Cl 0.477874 -0.010018 -0.014987 0.000001 -0.000007 3 Cl 0.246730 -0.043552 -0.015441 -0.009670 -0.013437 4 Cl -0.000011 -0.000077 0.000000 -0.000569 -0.000006 5 C 0.000002 -0.000009 0.000000 0.001277 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000078 -0.000000 7 C 0.000085 0.001313 0.000000 0.000139 0.000001 8 C -0.000085 -0.000709 0.000000 -0.001267 -0.000001 9 C -0.000054 0.001246 -0.000001 -0.001363 0.000016 10 C 0.000100 -0.006602 -0.000014 -0.005351 -0.000070 11 C 0.002304 0.001106 -0.000029 -0.000151 0.000016 12 C 0.000229 -0.001843 0.000002 0.000175 -0.000002 13 H 0.000001 0.000014 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000004 0.000000 -0.000044 -0.000000 15 H 0.000003 0.000036 -0.000000 0.002768 0.000001 16 H 0.000538 -0.000408 0.000002 -0.000909 -0.000005 17 H -0.000859 -0.001166 0.000033 0.000018 -0.000000 18 H 0.000038 -0.000134 -0.000000 0.000002 -0.000000 19 Al 10.929220 0.292773 0.475740 -0.001151 -0.001207 20 Cl 0.292773 16.606802 -0.010264 -0.013263 -0.016610 21 Cl 0.475740 -0.010264 16.805568 -0.000006 -0.000851 22 Cl -0.001151 -0.013263 -0.000006 16.739355 -0.011889 23 Cl -0.001207 -0.016610 -0.000851 -0.011889 16.823706 Mulliken charges: 1 1 Al 0.536108 2 Cl -0.218862 3 Cl -0.123894 4 Cl 0.140108 5 C -0.049172 6 N -0.087276 7 C -0.120420 8 C -0.211937 9 C -0.088896 10 C -0.174351 11 C -0.150679 12 C -0.154538 13 H 0.142021 14 H 0.149929 15 H 0.141566 16 H 0.146931 17 H 0.167691 18 H 0.140406 19 Al 0.561289 20 Cl -0.064709 21 Cl -0.237758 22 Cl -0.192381 23 Cl -0.251177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.536108 2 Cl -0.218862 3 Cl -0.123894 4 Cl 0.140108 5 C -0.049172 6 N -0.087276 7 C 0.021601 8 C -0.062008 9 C 0.052670 10 C -0.027420 11 C 0.017012 12 C -0.014132 19 Al 0.561289 20 Cl -0.064709 21 Cl -0.237758 22 Cl -0.192381 23 Cl -0.251177 Electronic spatial extent (au): = 9397.7487 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2345 Y= 2.0512 Z= 1.9118 Tot= 3.0637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.5491 YY= -174.3729 ZZ= -149.2111 XY= -6.7495 XZ= -15.4159 YZ= 2.6636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8380 YY= -1.6619 ZZ= 23.4999 XY= -6.7495 XZ= -15.4159 YZ= 2.6636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 134.4490 YYY= -6.9943 ZZZ= 13.7921 XYY= 15.0545 XXY= 62.5309 XXZ= 18.9555 XZZ= -2.6898 YZZ= -8.8355 YYZ= 22.6113 XYZ= 0.9951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9176.9580 YYYY= -3602.5458 ZZZZ= -1234.1958 XXXY= -419.1805 XXXZ= -262.3862 YYYX= 49.1566 YYYZ= 56.9161 ZZZX= -64.7184 ZZZY= 16.1159 XXYY= -2085.0673 XXZZ= -1454.5804 YYZZ= -778.9374 XXYZ= 0.5536 YYXZ= -84.0358 ZZXY= 24.8072 N-N= 2.428096436018D+03 E-N=-1.442846749465D+04 KE= 4.024721083897D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25635 LenP2D= 56230. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.013468978 0.008948101 0.001487759 2 17 0.001188755 0.002603264 0.001986236 3 17 -0.000110615 0.000194418 0.005589594 4 17 -0.005619496 -0.001156058 0.001305125 5 6 -0.003734233 -0.000570181 0.002463404 6 7 0.008477350 0.001798882 -0.004069709 7 6 -0.001838165 0.000711752 -0.002120299 8 6 -0.002029381 -0.000643564 0.000097093 9 6 -0.002028583 -0.001537372 0.000659318 10 6 0.002357486 -0.000722228 0.001956557 11 6 0.002532886 0.000493886 0.000489365 12 6 0.001943385 0.001382926 -0.001108934 13 1 -0.001445538 0.000915385 -0.002044905 14 1 -0.003457980 -0.001082440 -0.000679814 15 1 -0.001374046 -0.002160223 0.001648417 16 1 0.001657960 -0.001186135 0.002069179 17 1 0.003516756 0.000382291 0.000558700 18 1 0.001605931 0.001771408 -0.001777959 19 13 -0.007761190 0.003852775 -0.009700542 20 17 -0.003020137 -0.004495745 0.007554700 21 17 0.009110356 -0.003830554 0.001306095 22 17 0.006683898 0.002544813 -0.002596110 23 17 0.006813579 -0.008215400 -0.005073272 ------------------------------------------------------------------- Cartesian Forces: Max 0.013468978 RMS 0.004010729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 45 47 DE= -1.11D-03 DEPred=-8.61D-03 R= 1.29D-01 Trust test= 1.29D-01 RLast= 9.25D-01 DXMaxT set to 6.81D-01 ITU= 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 ITU= 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 ITU= -1 0 1 0 -1 1 0 Eigenvalues --- -0.00409 0.00020 0.00050 0.00091 0.00113 Eigenvalues --- 0.00167 0.00182 0.00225 0.00293 0.00439 Eigenvalues --- 0.00805 0.00871 0.01582 0.01586 0.01781 Eigenvalues --- 0.01994 0.02401 0.02831 0.03250 0.04608 Eigenvalues --- 0.05367 0.06047 0.06739 0.06784 0.06793 Eigenvalues --- 0.07053 0.07089 0.07105 0.07551 0.09360 Eigenvalues --- 0.09526 0.09560 0.10164 0.10530 0.12687 Eigenvalues --- 0.12757 0.16235 0.18242 0.20184 0.23150 Eigenvalues --- 0.26519 0.29747 0.29762 0.31062 0.33785 Eigenvalues --- 0.42455 0.43469 0.43572 0.58440 0.58714 Eigenvalues --- 0.64253 0.66026 0.67266 0.67319 0.75981 Eigenvalues --- 0.99227 1.07742 1.21606 1.21709 1.46730 Eigenvalues --- 1.57565 1.57618 2.90389 RFO step: Lambda=-4.59570963D-03 EMin=-4.09239907D-03 Quartic linear search produced a step of -0.37561. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.647 B after Tr= -0.007528 0.013453 0.000541 Rot= 0.999999 -0.000484 0.001377 0.000213 Ang= -0.17 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.33286 -0.01347 0.03004 -0.17409 -0.14586 -3.47873 Y1 4.95862 0.00895 0.00598 0.04769 0.06985 5.02847 Z1 -1.24780 0.00149 -0.02387 -0.02506 -0.05311 -1.30091 X2 -7.50996 0.00119 -0.02629 0.00638 -0.02402 -7.53398 Y2 -3.21376 0.00260 -0.00123 0.00450 0.02162 -3.19214 Z2 -1.74975 0.00199 0.04407 -0.01939 0.00138 -1.74837 X3 -5.60601 -0.00011 0.04821 -0.09793 -0.04430 -5.65031 Y3 2.88220 0.00019 -0.05732 0.04896 0.01163 2.89382 Z3 -4.23277 0.00559 0.05965 -0.07684 -0.02942 -4.26219 X4 3.22556 -0.00562 -0.08364 0.16374 0.05940 3.28496 Y4 2.56770 -0.00116 0.01448 0.02549 0.04699 2.61469 Z4 5.04932 0.00131 -0.05339 0.18378 0.14254 5.19186 X5 6.00794 -0.00373 -0.08100 0.17538 0.07707 6.08501 Y5 3.27613 -0.00057 0.01765 -0.04257 -0.01800 3.25812 Z5 4.02799 0.00246 -0.07276 0.09077 0.03849 4.06647 X6 7.99617 0.00848 -0.07909 0.18727 0.09318 8.08935 Y6 3.79913 0.00180 0.01989 -0.11334 -0.08664 3.71249 Z6 3.34634 -0.00407 -0.08802 0.01463 -0.04695 3.29939 X7 3.50757 -0.00184 -0.02027 0.05292 0.01875 3.52632 Y7 -3.72057 0.00071 -0.00663 -0.00381 -0.00017 -3.72075 Z7 1.74466 -0.00212 0.00242 -0.01580 -0.00672 1.73794 X8 4.73878 -0.00203 0.00704 0.00366 0.00205 4.74083 Y8 -2.06936 -0.00064 -0.01974 0.01283 0.00443 -2.06493 Z8 0.10039 0.00010 0.01962 -0.03757 -0.00634 0.09404 X9 3.44642 -0.00203 0.03881 -0.04124 -0.00501 3.44141 Y9 -1.05751 -0.00154 -0.00469 -0.01902 -0.00982 -1.06733 Z9 -1.95581 0.00066 0.01513 -0.02762 -0.00350 -1.95932 X10 0.92731 0.00236 0.04307 -0.03642 0.00495 0.93226 Y10 -1.70988 -0.00072 0.02372 -0.06832 -0.02924 -1.73912 Z10 -2.38291 0.00196 -0.00648 0.00519 0.00014 -2.38277 X11 -0.29977 0.00253 0.01569 0.01324 0.02200 -0.27777 Y11 -3.36315 0.00049 0.03718 -0.08677 -0.03530 -3.39845 Z11 -0.74516 0.00049 -0.02319 0.02635 -0.00035 -0.74552 X12 0.98720 0.00194 -0.01614 0.05764 0.02846 1.01566 Y12 -4.36319 0.00138 0.02216 -0.05387 -0.01998 -4.38316 Z12 1.32458 -0.00111 -0.01888 0.01595 -0.00382 1.32076 X13 4.51240 -0.00145 -0.04421 0.08676 0.02390 4.53630 Y13 -4.49699 0.00092 -0.01954 0.02206 0.01080 -4.48619 Z13 3.35676 -0.00204 0.00521 -0.02279 -0.00887 3.34789 X14 6.70069 -0.00346 0.00415 0.00028 -0.00491 6.69578 Y14 -1.55679 -0.00108 -0.04215 0.04894 0.01699 -1.53980 Z14 0.43489 -0.00068 0.03610 -0.06315 -0.00955 0.42534 X15 4.39467 -0.00137 0.06046 -0.07857 -0.01664 4.37803 Y15 0.25300 -0.00216 -0.01508 -0.00835 -0.00871 0.24428 Z15 -3.21967 0.00165 0.02861 -0.04636 -0.00492 -3.22458 X16 -0.08298 0.00166 0.06726 -0.07094 -0.00065 -0.08363 Y16 -0.91703 -0.00119 0.03552 -0.09521 -0.04235 -0.95938 Z16 -3.98465 0.00207 -0.01002 0.01279 0.00215 -3.98250 X17 -2.26421 0.00352 0.01876 0.01773 0.03023 -2.23399 Y17 -3.86155 0.00038 0.05712 -0.12564 -0.05308 -3.91464 Z17 -1.07438 0.00056 -0.04019 0.05126 0.00167 -1.07271 X18 0.02251 0.00161 -0.03767 0.09582 0.04102 0.06353 Y18 -5.64177 0.00177 0.03252 -0.06782 -0.02440 -5.66617 Z18 2.60886 -0.00178 -0.03237 0.03247 -0.00466 2.60420 X19 -7.40443 -0.00776 -0.00078 -0.01683 -0.02231 -7.42674 Y19 0.64158 0.00385 -0.00956 0.02089 0.02884 0.67042 Z19 -0.88210 -0.00970 0.05411 -0.08654 -0.05169 -0.93379 X20 -4.16295 -0.00302 -0.05495 0.04032 -0.02553 -4.18848 Y20 1.85296 -0.00450 -0.05969 0.07556 0.02964 1.88260 Z20 1.54081 0.00755 0.09515 -0.11715 -0.03116 1.50965 X21 -10.90109 0.00911 0.03041 -0.00352 0.02079 -10.88030 Y21 2.45220 -0.00383 0.02446 -0.01129 0.03139 2.48359 Z21 -0.15751 0.00131 -0.01732 0.05154 0.00720 -0.15031 X22 0.49184 0.00668 0.02596 -0.00469 0.02075 0.51259 Y22 5.10644 0.00254 0.01468 -0.03131 -0.00170 5.10474 Z22 -1.92169 -0.00260 -0.04911 0.21395 0.17174 -1.74995 X23 -5.39480 0.00681 0.05416 -0.20368 -0.15331 -5.54811 Y23 8.18161 -0.00822 -0.06969 0.11103 0.05723 8.23884 Z23 0.01961 -0.00507 0.07555 -0.17302 -0.10423 -0.08462 Item Value Threshold Converged? Maximum Force 0.013469 0.000450 NO RMS Force 0.004011 0.000300 NO Maximum Displacement 0.171738 0.001800 NO RMS Displacement 0.050293 0.001200 NO Predicted change in Energy=-1.711264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.840863 2.660951 -0.688412 2 17 0 -3.986809 -1.689208 -0.925198 3 17 0 -2.990017 1.531345 -2.255452 4 17 0 1.738324 1.383634 2.747416 5 6 0 3.220047 1.724124 2.151884 6 7 0 4.280700 1.964565 1.745959 7 6 0 1.866050 -1.968934 0.919679 8 6 0 2.508739 -1.092714 0.049766 9 6 0 1.821117 -0.564806 -1.036825 10 6 0 0.493331 -0.920304 -1.260909 11 6 0 -0.146988 -1.798384 -0.394511 12 6 0 0.537465 -2.319470 0.698917 13 1 0 2.400506 -2.373991 1.771625 14 1 0 3.543255 -0.814829 0.225080 15 1 0 2.316755 0.129270 -1.706376 16 1 0 -0.044256 -0.507682 -2.107450 17 1 0 -1.182175 -2.071537 -0.567653 18 1 0 0.033620 -2.998409 1.378081 19 13 0 -3.930061 0.354771 -0.494141 20 17 0 -2.216449 0.996231 0.798872 21 17 0 -5.757605 1.314260 -0.079541 22 17 0 0.271250 2.701311 -0.926034 23 17 0 -2.935933 4.359809 -0.044777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.856443 0.000000 3 Cl 2.247706 3.624242 0.000000 4 Cl 5.123186 7.463753 6.885326 0.000000 5 C 5.878583 8.547400 7.617524 1.632818 0.000000 6 N 6.624549 9.425330 8.310373 2.793577 1.160850 7 C 6.145161 6.143109 6.776046 3.820556 4.121931 8 C 5.792577 6.595340 6.514294 3.742079 3.586006 9 C 4.892545 5.916819 5.387569 4.257200 4.167022 10 C 4.312958 4.558023 4.374176 4.787986 5.106382 11 C 4.779253 3.877857 4.757416 4.852973 5.498101 12 C 5.690846 4.848097 6.000017 4.399021 5.065374 13 H 7.027918 6.967035 7.779893 3.938324 4.196521 14 H 6.473349 7.667434 7.371649 3.801736 3.203642 15 H 4.973072 6.606968 5.516260 4.663076 4.271495 16 H 3.909182 4.282225 3.585671 5.506759 5.811933 17 H 4.779633 2.853066 4.370093 5.608672 6.417358 18 H 6.309710 4.814868 6.547031 4.897284 5.749296 19 Al 3.117845 2.089708 2.317375 6.610358 7.746007 20 Cl 2.263707 3.649408 3.195880 4.425735 5.649421 21 Cl 4.186307 3.587711 3.527217 8.011582 9.259886 22 Cl 2.125821 6.116186 3.711069 4.169271 4.373086 23 Cl 2.121217 6.202426 3.590295 6.205050 7.047570 6 7 8 9 10 6 N 0.000000 7 C 4.688890 0.000000 8 C 3.919678 1.391962 0.000000 9 C 4.493458 2.408632 1.390034 0.000000 10 C 5.630976 2.781896 2.410283 1.392698 0.000000 11 C 6.192401 2.410084 2.783566 2.409921 1.389848 12 C 5.784554 1.391671 2.410860 2.781980 2.408429 13 H 4.728515 1.084216 2.148995 3.390610 3.866107 14 H 3.252988 2.151150 1.085440 2.149576 3.394308 15 H 4.375387 3.391425 2.148055 1.084296 2.150563 16 H 6.298096 3.866270 3.393174 2.151538 1.084384 17 H 7.175369 3.393282 3.868093 3.392657 2.147850 18 H 6.542487 2.151220 3.394452 3.866438 3.390298 19 Al 8.661759 6.402608 6.621872 5.849459 4.666920 20 Cl 6.636835 5.047137 5.220368 4.701973 3.906240 21 Cl 10.223645 8.360498 8.610615 7.866658 6.742634 22 Cl 4.874222 5.268894 4.511449 3.616889 3.643839 23 Cl 7.811768 8.002638 7.706063 6.918491 6.412365 11 12 13 14 15 11 C 0.000000 12 C 1.391256 0.000000 13 H 3.393110 2.150487 0.000000 14 H 3.869001 3.394590 2.475614 0.000000 15 H 3.392178 3.866217 4.286003 2.475106 0.000000 16 H 2.147237 3.390675 4.950474 4.290137 2.478092 17 H 1.084528 2.150078 4.289441 4.953527 4.287511 18 H 2.148200 1.084473 2.479299 4.291267 4.950652 19 Al 4.354037 5.341698 7.256439 7.598401 6.367344 20 Cl 3.676507 4.311369 5.798354 6.064929 5.251459 21 Cl 6.423922 7.310123 9.142471 9.546298 8.321423 22 Cl 4.550242 5.283899 6.129420 4.939061 3.377635 23 Cl 6.769333 7.565074 8.781854 8.296360 6.946157 16 17 18 19 20 16 H 0.000000 17 H 2.472140 0.000000 18 H 4.284707 2.474497 0.000000 19 Al 4.294888 3.666503 5.519040 0.000000 20 Cl 3.927707 3.514016 4.621195 2.240496 0.000000 21 Cl 6.330422 5.712831 7.366279 2.105334 3.662314 22 Cl 3.434083 5.002095 6.152416 4.831541 3.474369 23 Cl 6.025685 6.686649 8.061398 4.150969 3.541618 21 22 23 21 Cl 0.000000 22 Cl 6.244001 0.000000 23 Cl 4.151916 3.716618 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.960784 -1.589618 -0.622573 2 17 0 2.566995 2.918697 0.202186 3 17 0 2.348178 -0.171382 -1.678948 4 17 0 -3.533656 -1.080087 1.783132 5 6 0 -4.750556 -1.462629 0.763863 6 7 0 -5.627499 -1.735889 0.054023 7 6 0 -3.557279 2.460899 0.348729 8 6 0 -3.835563 1.655721 -0.752092 9 6 0 -2.824485 1.334820 -1.650387 10 6 0 -1.536388 1.826956 -1.454897 11 6 0 -1.259643 2.634234 -0.357904 12 6 0 -2.268729 2.947764 0.547102 13 1 0 -4.344511 2.704152 1.053441 14 1 0 -4.839245 1.271294 -0.903807 15 1 0 -3.037305 0.695583 -2.499964 16 1 0 -0.746728 1.575783 -2.154352 17 1 0 -0.255349 3.013757 -0.204416 18 1 0 -2.048873 3.571475 1.406595 19 13 0 2.636200 0.838320 0.386911 20 17 0 0.725580 -0.109152 1.073679 21 17 0 4.384498 -0.010383 1.196595 22 17 0 -0.990101 -1.775690 -1.446308 23 17 0 2.033775 -3.260270 0.123867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735672 0.1355494 0.1096394 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2419.6174600305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2419.5986296061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25570 LenP2D= 56060. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.36D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.003370 0.001735 -0.004245 Ang= -0.65 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23168523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2644 1369. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2763 1330. Error on total polarization charges = 0.01975 SCF Done: E(RwB97XD) = -4031.90199480 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77588-101.74820-101.74508-101.69558-101.69230 Alpha occ. eigenvalues -- -101.69181-101.69176 -56.27177 -56.27094 -14.46525 Alpha occ. eigenvalues -- -10.39452 -10.29141 -10.29106 -10.29087 -10.29050 Alpha occ. eigenvalues -- -10.29029 -10.28980 -9.65938 -9.63592 -9.63238 Alpha occ. eigenvalues -- -9.58291 -9.57921 -9.57899 -9.57853 -7.40713 Alpha occ. eigenvalues -- -7.39657 -7.39655 -7.37780 -7.37715 -7.37429 Alpha occ. eigenvalues -- -7.37428 -7.37366 -7.37079 -7.32598 -7.32236 Alpha occ. eigenvalues -- -7.32226 -7.32209 -7.32208 -7.32174 -7.31853 Alpha occ. eigenvalues -- -7.31845 -7.31833 -7.31820 -7.31789 -7.31769 Alpha occ. eigenvalues -- -4.33750 -4.33720 -2.87842 -2.87807 -2.87697 Alpha occ. eigenvalues -- -2.87646 -2.87515 -2.87505 -1.06280 -1.00346 Alpha occ. eigenvalues -- -0.99263 -0.96606 -0.96113 -0.92717 -0.92109 Alpha occ. eigenvalues -- -0.91598 -0.91323 -0.84931 -0.84862 -0.69949 Alpha occ. eigenvalues -- -0.69907 -0.66158 -0.61836 -0.58490 -0.58242 Alpha occ. eigenvalues -- -0.55031 -0.53746 -0.52857 -0.52765 -0.52623 Alpha occ. eigenvalues -- -0.51389 -0.50923 -0.50651 -0.50485 -0.49117 Alpha occ. eigenvalues -- -0.48591 -0.48288 -0.47203 -0.46710 -0.46082 Alpha occ. eigenvalues -- -0.45266 -0.43830 -0.43389 -0.42943 -0.42665 Alpha occ. eigenvalues -- -0.42439 -0.42264 -0.42152 -0.41767 -0.41701 Alpha occ. eigenvalues -- -0.41478 -0.41316 -0.40977 -0.33657 -0.33514 Alpha virt. eigenvalues -- 0.03115 0.04581 0.04973 0.05163 0.06178 Alpha virt. eigenvalues -- 0.06527 0.07690 0.07770 0.08234 0.09711 Alpha virt. eigenvalues -- 0.10687 0.11781 0.12400 0.12702 0.14045 Alpha virt. eigenvalues -- 0.15379 0.16075 0.16597 0.17439 0.17894 Alpha virt. eigenvalues -- 0.18355 0.18969 0.19747 0.20123 0.20998 Alpha virt. eigenvalues -- 0.21204 0.21574 0.22052 0.22993 0.23376 Alpha virt. eigenvalues -- 0.24160 0.24912 0.25485 0.25855 0.26984 Alpha virt. eigenvalues -- 0.27191 0.27839 0.28855 0.29260 0.29539 Alpha virt. eigenvalues -- 0.29763 0.30279 0.30415 0.30738 0.31335 Alpha virt. eigenvalues -- 0.31529 0.32243 0.32864 0.33809 0.34163 Alpha virt. eigenvalues -- 0.34473 0.34552 0.36397 0.36936 0.37325 Alpha virt. eigenvalues -- 0.37762 0.38299 0.38826 0.39239 0.40186 Alpha virt. eigenvalues -- 0.40736 0.40966 0.41236 0.41538 0.41857 Alpha virt. eigenvalues -- 0.41972 0.42067 0.42598 0.42926 0.43694 Alpha virt. eigenvalues -- 0.44607 0.44900 0.45174 0.46343 0.46692 Alpha virt. eigenvalues -- 0.48159 0.48458 0.48828 0.49446 0.49657 Alpha virt. eigenvalues -- 0.49911 0.50242 0.50402 0.51082 0.51214 Alpha virt. eigenvalues -- 0.52127 0.52230 0.52638 0.53025 0.53563 Alpha virt. eigenvalues -- 0.54538 0.55101 0.55314 0.56158 0.56405 Alpha virt. eigenvalues -- 0.56803 0.56931 0.57576 0.58261 0.59138 Alpha virt. eigenvalues -- 0.59213 0.59704 0.59956 0.60220 0.60986 Alpha virt. eigenvalues -- 0.61532 0.62130 0.62429 0.63267 0.63353 Alpha virt. eigenvalues -- 0.63721 0.64533 0.65256 0.65550 0.66256 Alpha virt. eigenvalues -- 0.67274 0.67871 0.68163 0.68341 0.69447 Alpha virt. eigenvalues -- 0.70417 0.71316 0.71734 0.72239 0.72737 Alpha virt. eigenvalues -- 0.73210 0.75474 0.75562 0.75876 0.76717 Alpha virt. eigenvalues -- 0.77335 0.78600 0.78791 0.79518 0.79713 Alpha virt. eigenvalues -- 0.80462 0.81059 0.82105 0.82706 0.83245 Alpha virt. eigenvalues -- 0.83531 0.84373 0.85027 0.85872 0.86190 Alpha virt. eigenvalues -- 0.86579 0.87690 0.88387 0.89049 0.89820 Alpha virt. eigenvalues -- 0.90406 0.91628 0.92968 0.93616 0.94759 Alpha virt. eigenvalues -- 0.97060 0.97433 0.98101 1.00848 1.02491 Alpha virt. eigenvalues -- 1.03468 1.05018 1.05287 1.05618 1.06348 Alpha virt. eigenvalues -- 1.06511 1.07663 1.08722 1.09253 1.10086 Alpha virt. eigenvalues -- 1.10454 1.10908 1.11567 1.12499 1.13737 Alpha virt. eigenvalues -- 1.14471 1.14639 1.15255 1.15881 1.16126 Alpha virt. eigenvalues -- 1.16442 1.17045 1.17118 1.17480 1.18085 Alpha virt. eigenvalues -- 1.18299 1.19024 1.19413 1.20580 1.21361 Alpha virt. eigenvalues -- 1.22355 1.23897 1.24910 1.25783 1.25912 Alpha virt. eigenvalues -- 1.26764 1.27984 1.28453 1.29944 1.31506 Alpha virt. eigenvalues -- 1.32265 1.33144 1.34038 1.34611 1.35792 Alpha virt. eigenvalues -- 1.37851 1.38254 1.39327 1.42116 1.43046 Alpha virt. eigenvalues -- 1.43271 1.44923 1.44987 1.47001 1.48315 Alpha virt. eigenvalues -- 1.50656 1.54872 1.56842 1.57263 1.57785 Alpha virt. eigenvalues -- 1.59888 1.60898 1.64760 1.66431 1.67433 Alpha virt. eigenvalues -- 1.67809 1.68390 1.70393 1.70705 1.73684 Alpha virt. eigenvalues -- 1.76554 1.77393 1.80597 1.81945 1.82066 Alpha virt. eigenvalues -- 1.82383 1.82661 1.83035 1.83545 1.84308 Alpha virt. eigenvalues -- 1.84658 1.85220 1.85415 1.86007 1.86562 Alpha virt. eigenvalues -- 1.87256 1.87819 1.87949 1.88360 1.88994 Alpha virt. eigenvalues -- 1.89912 1.90062 1.90389 1.91110 1.92378 Alpha virt. eigenvalues -- 1.93062 1.94962 1.95017 1.95814 1.96181 Alpha virt. eigenvalues -- 1.97016 1.97511 1.98198 1.99207 1.99718 Alpha virt. eigenvalues -- 2.00207 2.00798 2.01251 2.01624 2.02388 Alpha virt. eigenvalues -- 2.02573 2.03948 2.04335 2.04980 2.06058 Alpha virt. eigenvalues -- 2.06295 2.06575 2.08079 2.09692 2.09964 Alpha virt. eigenvalues -- 2.10015 2.10422 2.11796 2.12189 2.12765 Alpha virt. eigenvalues -- 2.12822 2.13172 2.13687 2.13732 2.14098 Alpha virt. eigenvalues -- 2.14387 2.14854 2.15232 2.15976 2.16188 Alpha virt. eigenvalues -- 2.16445 2.16576 2.16766 2.17159 2.17485 Alpha virt. eigenvalues -- 2.17625 2.18683 2.19931 2.20549 2.21242 Alpha virt. eigenvalues -- 2.22367 2.24567 2.25263 2.25989 2.26229 Alpha virt. eigenvalues -- 2.26897 2.27383 2.28431 2.28617 2.29063 Alpha virt. eigenvalues -- 2.30792 2.31209 2.31431 2.31831 2.32346 Alpha virt. eigenvalues -- 2.33463 2.34018 2.34427 2.34651 2.35461 Alpha virt. eigenvalues -- 2.35750 2.36581 2.36608 2.36856 2.37859 Alpha virt. eigenvalues -- 2.38094 2.38259 2.38523 2.38974 2.40611 Alpha virt. eigenvalues -- 2.41635 2.41915 2.42717 2.43632 2.44723 Alpha virt. eigenvalues -- 2.45639 2.45772 2.46458 2.46510 2.47326 Alpha virt. eigenvalues -- 2.48177 2.48766 2.50776 2.51947 2.52497 Alpha virt. eigenvalues -- 2.52558 2.54511 2.55012 2.56258 2.58646 Alpha virt. eigenvalues -- 2.59184 2.59367 2.59867 2.66216 2.67875 Alpha virt. eigenvalues -- 2.69270 2.69785 2.70866 2.71153 2.71435 Alpha virt. eigenvalues -- 2.73476 2.74538 2.75840 2.78256 2.78626 Alpha virt. eigenvalues -- 2.78933 2.81159 2.82767 2.83332 2.84406 Alpha virt. eigenvalues -- 2.85312 2.85657 2.87603 2.88063 2.91000 Alpha virt. eigenvalues -- 2.91135 2.91833 2.92972 2.95803 2.95929 Alpha virt. eigenvalues -- 2.97223 2.97450 2.99736 2.99870 3.01609 Alpha virt. eigenvalues -- 3.02016 3.04477 3.04692 3.07894 3.11285 Alpha virt. eigenvalues -- 3.12760 3.12999 3.13081 3.14210 3.14897 Alpha virt. eigenvalues -- 3.14918 3.15337 3.15907 3.20604 3.22339 Alpha virt. eigenvalues -- 3.22656 3.23082 3.24846 3.26901 3.27788 Alpha virt. eigenvalues -- 3.29820 3.31170 3.31705 3.32172 3.33944 Alpha virt. eigenvalues -- 3.34982 3.38839 3.39422 3.39796 3.40129 Alpha virt. eigenvalues -- 3.40502 3.40912 3.42485 3.44780 3.49358 Alpha virt. eigenvalues -- 3.49535 3.49958 3.50916 3.52702 3.59196 Alpha virt. eigenvalues -- 3.59606 3.63079 3.63949 3.65540 3.68546 Alpha virt. eigenvalues -- 3.69475 3.69737 3.70535 3.76948 3.84065 Alpha virt. eigenvalues -- 3.84496 3.85268 3.85717 3.85938 3.86135 Alpha virt. eigenvalues -- 3.86514 3.87961 3.88422 3.88814 3.89953 Alpha virt. eigenvalues -- 3.90697 3.91203 3.92241 3.93804 3.95365 Alpha virt. eigenvalues -- 3.95861 3.96836 3.97525 3.99248 4.00840 Alpha virt. eigenvalues -- 4.03192 4.03212 4.03726 4.06605 4.07453 Alpha virt. eigenvalues -- 4.15566 4.18483 4.19451 4.23033 4.24175 Alpha virt. eigenvalues -- 4.24855 4.29840 4.31779 4.32666 4.33160 Alpha virt. eigenvalues -- 4.35217 4.35757 4.40115 4.40194 4.40417 Alpha virt. eigenvalues -- 4.40958 4.41534 4.45614 4.54061 4.54416 Alpha virt. eigenvalues -- 4.56849 4.57028 4.63850 4.66679 4.67086 Alpha virt. eigenvalues -- 4.68263 4.73893 4.74340 4.75409 4.76089 Alpha virt. eigenvalues -- 4.79718 4.84352 4.84679 4.85421 4.86273 Alpha virt. eigenvalues -- 4.86548 4.90173 4.95623 5.07347 5.07780 Alpha virt. eigenvalues -- 5.09898 5.10866 5.14271 5.21587 5.22450 Alpha virt. eigenvalues -- 5.29677 5.30414 5.32711 5.43467 5.44653 Alpha virt. eigenvalues -- 5.49637 5.52579 5.55197 5.62273 5.62880 Alpha virt. eigenvalues -- 5.63830 5.64066 5.68403 5.86153 5.86596 Alpha virt. eigenvalues -- 5.89878 5.91331 6.24905 6.25509 6.31837 Alpha virt. eigenvalues -- 6.88572 7.76790 7.84054 8.07648 8.09481 Alpha virt. eigenvalues -- 8.13200 8.13740 8.14115 8.14603 8.15623 Alpha virt. eigenvalues -- 8.16438 8.17128 8.17533 8.17623 8.19212 Alpha virt. eigenvalues -- 8.19442 8.19897 8.20041 8.21006 8.21514 Alpha virt. eigenvalues -- 8.23925 8.24570 8.25183 8.25850 8.27999 Alpha virt. eigenvalues -- 8.28530 8.29970 8.30649 8.31119 8.31416 Alpha virt. eigenvalues -- 8.32073 8.32799 8.33084 8.34770 8.36045 Alpha virt. eigenvalues -- 8.36238 8.43830 8.49281 9.42499 9.46512 Alpha virt. eigenvalues -- 9.49516 9.54701 9.57364 9.63075 10.79421 Alpha virt. eigenvalues -- 10.81725 10.83104 10.84261 10.84736 10.84913 Alpha virt. eigenvalues -- 10.86701 10.88608 10.89221 10.91478 10.93578 Alpha virt. eigenvalues -- 10.94960 11.03226 11.08043 11.08957 11.11644 Alpha virt. eigenvalues -- 11.19769 11.22748 11.25814 11.27599 11.42895 Alpha virt. eigenvalues -- 22.45425 22.63507 23.26945 23.27420 23.37108 Alpha virt. eigenvalues -- 23.38175 24.23242 24.99972 25.00366 25.04494 Alpha virt. eigenvalues -- 25.27333 25.30201 25.51266 26.51957 32.18332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.930421 -0.001188 0.290955 0.001090 -0.000102 -0.000024 2 Cl -0.001188 16.776702 -0.010337 0.000000 0.000000 -0.000000 3 Cl 0.290955 -0.010337 16.650757 0.000000 0.000000 -0.000000 4 Cl 0.001090 0.000000 0.000000 16.503552 0.404159 -0.048478 5 C -0.000102 0.000000 0.000000 0.404159 4.781249 0.841346 6 N -0.000024 -0.000000 -0.000000 -0.048478 0.841346 6.317781 7 C 0.000059 0.000031 -0.000005 -0.003016 -0.001670 -0.000220 8 C -0.000058 -0.000001 0.000007 0.001731 0.004058 -0.002501 9 C -0.000044 0.000018 -0.000295 -0.001540 -0.000777 -0.000353 10 C 0.000915 0.000571 -0.001949 0.000431 0.000131 0.000031 11 C 0.001054 -0.010297 0.000537 0.000014 -0.000040 0.000010 12 C -0.000133 0.000733 0.000066 0.000352 -0.000014 -0.000024 13 H 0.000002 0.000000 -0.000000 0.000210 0.000115 0.000005 14 H -0.000005 -0.000000 0.000000 -0.000807 -0.000030 0.002545 15 H 0.000008 0.000000 -0.000005 -0.000183 0.000127 0.000114 16 H 0.000465 0.000386 0.001558 0.000011 -0.000000 -0.000000 17 H 0.000032 0.008711 0.000006 0.000004 -0.000000 0.000000 18 H -0.000010 0.000118 0.000000 -0.000068 -0.000000 0.000000 19 Al 0.018034 0.479077 0.249211 -0.000005 0.000001 -0.000000 20 Cl 0.264318 -0.010183 -0.043161 0.000034 0.000001 -0.000000 21 Cl -0.001645 -0.015024 -0.015762 0.000000 0.000000 0.000000 22 Cl 0.465921 0.000001 -0.008460 -0.000564 0.001413 -0.000052 23 Cl 0.477398 -0.000007 -0.013398 -0.000004 -0.000001 -0.000000 7 8 9 10 11 12 1 Al 0.000059 -0.000058 -0.000044 0.000915 0.001054 -0.000133 2 Cl 0.000031 -0.000001 0.000018 0.000571 -0.010297 0.000733 3 Cl -0.000005 0.000007 -0.000295 -0.001949 0.000537 0.000066 4 Cl -0.003016 0.001731 -0.001540 0.000431 0.000014 0.000352 5 C -0.001670 0.004058 -0.000777 0.000131 -0.000040 -0.000014 6 N -0.000220 -0.002501 -0.000353 0.000031 0.000010 -0.000024 7 C 4.976708 0.417820 -0.038955 -0.044045 -0.030871 0.462001 8 C 0.417820 5.078564 0.421162 -0.009111 -0.057968 -0.026393 9 C -0.038955 0.421162 4.977706 0.412648 -0.028434 -0.026039 10 C -0.044045 -0.009111 0.412648 5.093204 0.387480 -0.022905 11 C -0.030871 -0.057968 -0.028434 0.387480 5.062965 0.448512 12 C 0.462001 -0.026393 -0.026039 -0.022905 0.448512 4.936238 13 H 0.448572 -0.043476 0.008388 -0.003267 0.009236 -0.041103 14 H -0.040101 0.447670 -0.042468 0.008510 -0.003168 0.007172 15 H 0.007779 -0.035334 0.444248 -0.044169 0.008030 -0.002750 16 H -0.001770 0.006226 -0.032015 0.435948 -0.034932 0.005469 17 H 0.004164 -0.001258 0.002698 -0.042846 0.430398 -0.025509 18 H -0.036376 0.007483 -0.002313 0.007944 -0.037584 0.440420 19 Al 0.000072 -0.000074 -0.000081 0.000239 0.001995 0.000263 20 Cl 0.001179 -0.000699 0.001305 -0.005961 0.000675 -0.001427 21 Cl 0.000000 0.000000 -0.000001 -0.000013 -0.000027 0.000002 22 Cl 0.000095 -0.001169 -0.001270 -0.006084 0.000081 0.000220 23 Cl 0.000000 -0.000001 0.000015 -0.000060 0.000014 -0.000001 13 14 15 16 17 18 1 Al 0.000002 -0.000005 0.000008 0.000465 0.000032 -0.000010 2 Cl 0.000000 -0.000000 0.000000 0.000386 0.008711 0.000118 3 Cl -0.000000 0.000000 -0.000005 0.001558 0.000006 0.000000 4 Cl 0.000210 -0.000807 -0.000183 0.000011 0.000004 -0.000068 5 C 0.000115 -0.000030 0.000127 -0.000000 -0.000000 -0.000000 6 N 0.000005 0.002545 0.000114 -0.000000 0.000000 0.000000 7 C 0.448572 -0.040101 0.007779 -0.001770 0.004164 -0.036376 8 C -0.043476 0.447670 -0.035334 0.006226 -0.001258 0.007483 9 C 0.008388 -0.042468 0.444248 -0.032015 0.002698 -0.002313 10 C -0.003267 0.008510 -0.044169 0.435948 -0.042846 0.007944 11 C 0.009236 -0.003168 0.008030 -0.034932 0.430398 -0.037584 12 C -0.041103 0.007172 -0.002750 0.005469 -0.025509 0.440420 13 H 0.488234 -0.004092 -0.000107 0.000030 -0.000150 -0.004329 14 H -0.004092 0.479603 -0.003927 -0.000109 0.000038 -0.000113 15 H -0.000107 -0.003927 0.486506 -0.003603 -0.000130 0.000028 16 H 0.000030 -0.000109 -0.003603 0.481482 -0.003050 -0.000125 17 H -0.000150 0.000038 -0.000130 -0.003050 0.468377 -0.003735 18 H -0.004329 -0.000113 0.000028 -0.000125 -0.003735 0.488489 19 Al 0.000000 -0.000000 0.000002 0.000485 -0.000739 0.000033 20 Cl 0.000012 -0.000004 0.000039 -0.000444 -0.001049 -0.000120 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000030 -0.000000 22 Cl -0.000001 -0.000051 0.003013 -0.000518 0.000021 0.000002 23 Cl 0.000000 -0.000000 0.000001 -0.000004 0.000000 -0.000000 19 20 21 22 23 1 Al 0.018034 0.264318 -0.001645 0.465921 0.477398 2 Cl 0.479077 -0.010183 -0.015024 0.000001 -0.000007 3 Cl 0.249211 -0.043161 -0.015762 -0.008460 -0.013398 4 Cl -0.000005 0.000034 0.000000 -0.000564 -0.000004 5 C 0.000001 0.000001 0.000000 0.001413 -0.000001 6 N -0.000000 -0.000000 0.000000 -0.000052 -0.000000 7 C 0.000072 0.001179 0.000000 0.000095 0.000000 8 C -0.000074 -0.000699 0.000000 -0.001169 -0.000001 9 C -0.000081 0.001305 -0.000001 -0.001270 0.000015 10 C 0.000239 -0.005961 -0.000013 -0.006084 -0.000060 11 C 0.001995 0.000675 -0.000027 0.000081 0.000014 12 C 0.000263 -0.001427 0.000002 0.000220 -0.000001 13 H 0.000000 0.000012 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000004 0.000000 -0.000051 -0.000000 15 H 0.000002 0.000039 -0.000000 0.003013 0.000001 16 H 0.000485 -0.000444 0.000001 -0.000518 -0.000004 17 H -0.000739 -0.001049 0.000030 0.000021 0.000000 18 H 0.000033 -0.000120 -0.000000 0.000002 -0.000000 19 Al 10.930122 0.291089 0.481335 -0.001348 -0.001274 20 Cl 0.291089 16.619024 -0.011046 -0.016118 -0.015013 21 Cl 0.481335 -0.011046 16.792816 -0.000007 -0.001117 22 Cl -0.001348 -0.016118 -0.000007 16.814910 -0.010810 23 Cl -0.001274 -0.015013 -0.001117 -0.010810 16.798955 Mulliken charges: 1 1 Al 0.552537 2 Cl -0.219312 3 Cl -0.099725 4 Cl 0.143077 5 C -0.029966 6 N -0.110179 7 C -0.121451 8 C -0.206680 9 C -0.093603 10 C -0.167643 11 C -0.147677 12 C -0.155149 13 H 0.141721 14 H 0.149336 15 H 0.140315 16 H 0.144507 17 H 0.163989 18 H 0.140254 19 Al 0.551561 20 Cl -0.072450 21 Cl -0.229543 22 Cl -0.239225 23 Cl -0.234693 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.552537 2 Cl -0.219312 3 Cl -0.099725 4 Cl 0.143077 5 C -0.029966 6 N -0.110179 7 C 0.020270 8 C -0.057344 9 C 0.046712 10 C -0.023136 11 C 0.016312 12 C -0.014895 19 Al 0.551561 20 Cl -0.072450 21 Cl -0.229543 22 Cl -0.239225 23 Cl -0.234693 Electronic spatial extent (au): = 9501.3544 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9339 Y= 1.8204 Z= 1.8002 Tot= 3.2085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.1339 YY= -173.6902 ZZ= -149.0535 XY= -6.9723 XZ= -17.2361 YZ= 1.8208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1747 YY= -1.7310 ZZ= 22.9057 XY= -6.9723 XZ= -17.2361 YZ= 1.8208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.9577 YYY= -9.9564 ZZZ= 13.8304 XYY= 16.8031 XXY= 59.0206 XXZ= 22.6784 XZZ= -0.5601 YZZ= -9.0909 YYZ= 23.7215 XYZ= 2.7599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9279.2550 YYYY= -3611.7297 ZZZZ= -1228.4253 XXXY= -402.2468 XXXZ= -294.0084 YYYX= 45.9117 YYYZ= 50.6993 ZZZX= -72.0007 ZZZY= 12.5916 XXYY= -2103.2882 XXZZ= -1473.5455 YYZZ= -781.5903 XXYZ= -10.7893 YYXZ= -89.1099 ZZXY= 22.6674 N-N= 2.419598629606D+03 E-N=-1.441150910518D+04 KE= 4.024610864302D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25570 LenP2D= 56060. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.009564456 0.006909850 0.002784531 2 17 0.001298036 0.001968704 0.001286907 3 17 0.000047657 0.000686088 0.001894372 4 17 0.007258736 0.002078884 -0.003563943 5 6 0.015512546 0.003141412 -0.004921320 6 7 -0.023570525 -0.005266888 0.008152323 7 6 -0.001275750 0.000334375 -0.000944187 8 6 -0.000963616 -0.000352778 0.000110143 9 6 -0.001390507 -0.001062157 0.000076685 10 6 0.001752183 -0.000473758 0.000992633 11 6 0.001358941 0.000348416 0.000160323 12 6 0.001386316 0.000618211 -0.000309098 13 1 -0.000806903 0.000444234 -0.001094435 14 1 -0.002103364 -0.000675938 -0.000463519 15 1 -0.000780830 -0.001214074 0.000848624 16 1 0.000979521 -0.000534439 0.001041770 17 1 0.002027489 0.000213844 0.000320689 18 1 0.000993682 0.000926384 -0.000915121 19 13 -0.005063801 0.000928023 -0.006112334 20 17 -0.004505887 -0.002886522 0.005241493 21 17 0.005406122 -0.002146313 0.001459314 22 17 -0.013432864 0.003075840 -0.001340483 23 17 0.006308362 -0.007061399 -0.004705367 ------------------------------------------------------------------- Cartesian Forces: Max 0.023570525 RMS 0.004884990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 43 45 48 47 DE= 2.76D-04 DEPred=-1.71D-03 R=-1.61D-01 Trust test=-1.61D-01 RLast= 4.18D-01 DXMaxT set to 3.41D-01 ITU= -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 ITU= -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 ITU= 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00168 0.00029 0.00085 0.00105 0.00145 Eigenvalues --- 0.00166 0.00204 0.00277 0.00419 0.00554 Eigenvalues --- 0.00736 0.00990 0.01585 0.01588 0.01798 Eigenvalues --- 0.02387 0.02655 0.02951 0.03250 0.04613 Eigenvalues --- 0.05421 0.06089 0.06716 0.06784 0.06793 Eigenvalues --- 0.07053 0.07089 0.07105 0.07582 0.09354 Eigenvalues --- 0.09527 0.09558 0.10448 0.10589 0.12689 Eigenvalues --- 0.12757 0.16215 0.18242 0.20180 0.23249 Eigenvalues --- 0.26489 0.29747 0.29762 0.31066 0.33832 Eigenvalues --- 0.42448 0.43470 0.43573 0.58461 0.58803 Eigenvalues --- 0.64244 0.66021 0.67266 0.67320 0.76132 Eigenvalues --- 0.99226 1.07742 1.21605 1.21709 1.46730 Eigenvalues --- 1.57565 1.57618 2.90489 RFO step: Lambda=-6.52135645D-03 EMin=-1.68373619D-03 Quartic linear search produced a step of -0.54428. Maximum step size ( 0.341) exceeded in Quadratic search. -- Step size scaled by 0.311 B after Tr= -0.007694 0.006425 -0.001555 Rot= 1.000000 -0.000359 -0.000724 -0.000538 Ang= -0.11 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.47873 0.00956 0.07939 -0.01402 0.05041 -3.42832 Y1 5.02847 0.00691 -0.03802 0.03433 -0.00001 5.02846 Z1 -1.30091 0.00278 0.02890 -0.02050 0.01540 -1.28550 X2 -7.53398 0.00130 0.01307 0.00151 0.00781 -7.52617 Y2 -3.19214 0.00197 -0.01177 0.01481 0.00263 -3.18952 Z2 -1.74837 0.00129 -0.00075 0.00786 0.01415 -1.73422 X3 -5.65031 0.00005 0.02411 0.02646 0.03370 -5.61661 Y3 2.89382 0.00069 -0.00633 -0.01423 -0.01713 2.87669 Z3 -4.26219 0.00189 0.01601 0.03025 0.05487 -4.20731 X4 3.28496 0.00726 -0.03233 -0.00336 -0.03880 3.24615 Y4 2.61469 0.00208 -0.02557 0.02115 0.00184 2.61653 Z4 5.19186 -0.00356 -0.07758 -0.00989 -0.09186 5.10001 X5 6.08501 0.01551 -0.04195 0.00417 -0.04319 6.04182 Y5 3.25812 0.00314 0.00980 -0.00644 0.01341 3.27153 Z5 4.06647 -0.00492 -0.02095 -0.04142 -0.07033 3.99614 X6 8.08935 -0.02357 -0.05072 0.00939 -0.04834 8.04101 Y6 3.71249 -0.00527 0.04716 -0.02453 0.03537 3.74786 Z6 3.29939 0.00815 0.02556 -0.06904 -0.05401 3.24538 X7 3.52632 -0.00128 -0.01021 -0.01126 -0.02259 3.50373 Y7 -3.72075 0.00033 0.00009 -0.02124 -0.01222 -3.73296 Z7 1.73794 -0.00094 0.00366 0.02299 0.01732 1.75526 X8 4.74083 -0.00096 -0.00111 0.01715 0.01080 4.75163 Y8 -2.06493 -0.00035 -0.00241 -0.04304 -0.03400 -2.09893 Z8 0.09404 0.00011 0.00345 0.03573 0.02922 0.12327 X9 3.44141 -0.00139 0.00272 0.05311 0.04652 3.48793 Y9 -1.06733 -0.00106 0.00534 -0.04037 -0.02346 -1.09079 Z9 -1.95932 0.00008 0.00191 0.02528 0.01978 -1.93954 X10 0.93226 0.00175 -0.00269 0.06028 0.04831 0.98057 Y10 -1.73912 -0.00047 0.01592 -0.01576 0.00936 -1.72976 Z10 -2.38277 0.00099 -0.00007 0.00189 -0.00242 -2.38520 X11 -0.27777 0.00136 -0.01197 0.03307 0.01593 -0.26183 Y11 -3.39845 0.00035 0.01921 0.00309 0.02900 -3.36945 Z11 -0.74552 0.00016 0.00019 -0.01211 -0.01553 -0.76105 X12 1.01566 0.00139 -0.01549 -0.00326 -0.01984 0.99582 Y12 -4.38316 0.00062 0.01087 0.00097 0.01839 -4.36477 Z12 1.32076 -0.00031 0.00208 -0.00175 -0.00581 1.31495 X13 4.53630 -0.00081 -0.01301 -0.03912 -0.05008 4.48622 Y13 -4.48619 0.00044 -0.00588 -0.02328 -0.02033 -4.50652 Z13 3.34789 -0.00109 0.00483 0.03079 0.02433 3.37221 X14 6.69578 -0.00210 0.00267 0.01215 0.00955 6.70533 Y14 -1.53980 -0.00068 -0.00925 -0.06297 -0.05892 -1.59872 Z14 0.42534 -0.00046 0.00520 0.05300 0.04578 0.47112 X15 4.37803 -0.00078 0.00906 0.07601 0.07255 4.45058 Y15 0.24428 -0.00121 0.00474 -0.05863 -0.04038 0.20391 Z15 -3.22458 0.00085 0.00268 0.03448 0.02928 -3.19530 X16 -0.08363 0.00098 0.00036 0.08763 0.07553 -0.00810 Y16 -0.95938 -0.00053 0.02305 -0.01256 0.01978 -0.93960 Z16 -3.98250 0.00104 -0.00117 -0.00540 -0.00881 -3.99132 X17 -2.23399 0.00203 -0.01645 0.03992 0.01834 -2.21565 Y17 -3.91464 0.00021 0.02889 0.01616 0.04990 -3.86474 Z17 -1.07271 0.00032 -0.00091 -0.03265 -0.03469 -1.10740 X18 0.06353 0.00099 -0.02233 -0.02496 -0.04517 0.01837 Y18 -5.66617 0.00093 0.01328 0.01569 0.03356 -5.63261 Z18 2.60420 -0.00092 0.00254 -0.01350 -0.01660 2.58760 X19 -7.42674 -0.00506 0.01214 -0.01522 -0.01278 -7.43952 Y19 0.67042 0.00093 -0.01570 0.01213 -0.00449 0.66593 Z19 -0.93379 -0.00611 0.02813 0.00391 0.04172 -0.89207 X20 -4.18848 -0.00451 0.01389 -0.09196 -0.08547 -4.27395 Y20 1.88260 -0.00289 -0.01613 -0.00544 -0.02087 1.86173 Z20 1.50965 0.00524 0.01696 0.05166 0.07457 1.58422 X21 -10.88030 0.00541 -0.01132 0.00714 -0.01484 -10.89514 Y21 2.48359 -0.00215 -0.01708 0.01919 -0.00303 2.48056 Z21 -0.15031 0.00146 -0.00392 -0.06206 -0.05000 -0.20031 X22 0.51259 -0.01343 -0.01129 -0.06474 -0.09214 0.42045 Y22 5.10474 0.00308 0.00092 0.11848 0.12768 5.23242 Z22 -1.74995 -0.00134 -0.09347 -0.08963 -0.18153 -1.93148 X23 -5.54811 0.00631 0.08345 0.01667 0.08380 -5.46431 Y23 8.23884 -0.00706 -0.03115 -0.07543 -0.10608 8.13277 Z23 -0.08462 -0.00471 0.05673 0.09626 0.16517 0.08055 Item Value Threshold Converged? Maximum Force 0.023571 0.000450 NO RMS Force 0.004885 0.000300 NO Maximum Displacement 0.181534 0.001800 NO RMS Displacement 0.052952 0.001200 NO Predicted change in Energy=-2.895981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.814188 2.660944 -0.680260 2 17 0 -3.982679 -1.687819 -0.917710 3 17 0 -2.972184 1.522278 -2.226414 4 17 0 1.717790 1.384606 2.698808 5 6 0 3.197193 1.731220 2.114665 6 7 0 4.255119 1.983281 1.717380 7 6 0 1.854096 -1.975399 0.928846 8 6 0 2.514453 -1.110707 0.065231 9 6 0 1.845733 -0.577219 -1.026359 10 6 0 0.518896 -0.915352 -1.262192 11 6 0 -0.138556 -1.783038 -0.402729 12 6 0 0.526966 -2.309737 0.695840 13 1 0 2.374005 -2.384747 1.784498 14 1 0 3.548309 -0.846006 0.249303 15 1 0 2.355145 0.107904 -1.690881 16 1 0 -0.004285 -0.497215 -2.112113 17 1 0 -1.172472 -2.045132 -0.586011 18 1 0 0.009720 -2.980651 1.369298 19 13 0 -3.936824 0.352395 -0.472065 20 17 0 -2.261679 0.985185 0.838334 21 17 0 -5.765459 1.312658 -0.105999 22 17 0 0.222493 2.768879 -1.022098 23 17 0 -2.891591 4.303676 0.042625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.865232 0.000000 3 Cl 2.242345 3.610890 0.000000 4 Cl 5.051931 7.417165 6.802398 0.000000 5 C 5.812911 8.510916 7.546512 1.627881 0.000000 6 N 6.560822 9.395850 8.246208 2.785615 1.157833 7 C 6.127088 6.128656 6.744063 3.800128 4.116928 8 C 5.789494 6.596359 6.502879 3.714430 3.569715 9 C 4.899031 5.934275 5.390764 4.212125 4.125697 10 C 4.309503 4.580344 4.365708 4.734624 5.057745 11 C 4.757494 3.879633 4.720211 4.806196 5.460266 12 C 5.664126 4.829826 5.955498 4.367850 5.047030 13 H 7.005354 6.942267 7.741705 3.933777 4.210444 14 H 6.474501 7.667226 7.365784 3.785036 3.200774 15 H 4.992264 6.632528 5.537841 4.615794 4.222130 16 H 3.911512 4.321083 3.591635 5.445342 5.751612 17 H 4.750562 2.852185 4.319294 5.559384 6.375615 18 H 6.273350 4.779233 6.488240 4.872429 5.737359 19 Al 3.142980 2.088822 2.318813 6.564644 7.712751 20 Cl 2.305330 3.631870 3.191546 4.411018 5.655518 21 Cl 4.214285 3.583300 3.513187 7.991942 9.243142 22 Cl 2.067988 6.128338 3.634606 4.242318 4.445769 23 Cl 2.093305 6.165284 3.590433 6.068168 6.927061 6 7 8 9 10 6 N 0.000000 7 C 4.696578 0.000000 8 C 3.915646 1.389098 0.000000 9 C 4.459755 2.403707 1.386855 0.000000 10 C 5.589212 2.776167 2.404675 1.389405 0.000000 11 C 6.163149 2.404321 2.776594 2.404229 1.387011 12 C 5.776909 1.388290 2.405296 2.776101 2.403802 13 H 4.756340 1.081671 2.144478 3.383364 3.857832 14 H 3.264919 2.146547 1.082962 2.144372 3.386262 15 H 4.329340 3.384401 2.143436 1.081888 2.145375 16 H 6.241827 3.858243 3.385445 2.146585 1.082092 17 H 7.140901 3.385228 3.858845 3.385002 2.143444 18 H 6.541040 2.146219 3.386882 3.858316 3.383705 19 Al 8.634893 6.396556 6.636891 5.882974 4.699460 20 Cl 6.651134 5.070785 5.272750 4.773784 3.969363 21 Cl 10.207176 8.363004 8.628961 7.896134 6.767121 22 Cl 4.938013 5.382981 4.635359 3.719045 3.703924 23 Cl 7.698344 7.920461 7.651233 6.885353 6.369632 11 12 13 14 15 11 C 0.000000 12 C 1.388231 0.000000 13 H 3.385111 2.145310 0.000000 14 H 3.859553 3.386801 2.470534 0.000000 15 H 3.384308 3.857935 4.276906 2.469393 0.000000 16 H 2.143214 3.384090 4.939901 4.280055 2.471946 17 H 1.082251 2.145052 4.279270 4.941804 4.277895 18 H 2.143908 1.082226 2.473325 4.281671 4.940130 19 Al 4.357949 5.326947 7.239515 7.614706 6.413591 20 Cl 3.702830 4.318953 5.808721 6.120146 5.336817 21 Cl 6.429107 7.304745 9.137595 9.567254 8.361070 22 Cl 4.608028 5.369949 6.250268 5.073944 3.475092 23 Cl 6.695194 7.473315 8.688821 8.248288 6.938139 16 17 18 19 20 16 H 0.000000 17 H 2.467731 0.000000 18 H 4.276432 2.469009 0.000000 19 Al 4.344705 3.660978 5.484070 0.000000 20 Cl 3.999810 3.521072 4.600981 2.218936 0.000000 21 Cl 6.363274 5.709701 7.345862 2.097621 3.643553 22 Cl 3.450643 5.030984 6.230661 4.841678 3.579649 23 Cl 6.002332 6.607413 7.952300 4.119470 3.470205 21 22 23 21 Cl 0.000000 22 Cl 6.230200 0.000000 23 Cl 4.150590 3.631357 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.920779 -1.598435 -0.623685 2 17 0 2.567143 2.909243 0.176815 3 17 0 2.306260 -0.181172 -1.672455 4 17 0 -3.494383 -1.056917 1.771123 5 6 0 -4.719779 -1.447453 0.773183 6 7 0 -5.600941 -1.733469 0.078686 7 6 0 -3.543040 2.477728 0.376528 8 6 0 -3.851418 1.678107 -0.716679 9 6 0 -2.863960 1.344437 -1.631532 10 6 0 -1.568999 1.818050 -1.460615 11 6 0 -1.262657 2.620919 -0.371875 12 6 0 -2.248106 2.947255 0.549851 13 1 0 -4.311968 2.730901 1.093929 14 1 0 -4.860380 1.307815 -0.849678 15 1 0 -3.100238 0.709505 -2.475047 16 1 0 -0.797438 1.555733 -2.172518 17 1 0 -0.253548 2.988537 -0.238364 18 1 0 -2.005048 3.567655 1.402635 19 13 0 2.638228 0.832200 0.386615 20 17 0 0.761423 -0.097758 1.119048 21 17 0 4.403916 -0.012606 1.140713 22 17 0 -0.929286 -1.829757 -1.518293 23 17 0 1.950567 -3.225095 0.198167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735613 0.1365120 0.1104629 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2424.9021802687 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2424.8834100509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25598 LenP2D= 56110. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.17D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.000483 -0.000111 -0.003299 Ang= -0.38 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.002841 -0.001824 0.000926 Ang= 0.40 deg. 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. Inv3: Mode=1 IEnd= 23185200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2019 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2763 1327. Error on total polarization charges = 0.01966 SCF Done: E(RwB97XD) = -4031.90380247 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77563-101.74510-101.74257-101.69513-101.69426 Alpha occ. eigenvalues -- -101.69132-101.69092 -56.26743 -56.26592 -14.46409 Alpha occ. eigenvalues -- -10.39322 -10.29034 -10.29006 -10.28984 -10.28946 Alpha occ. eigenvalues -- -10.28927 -10.28877 -9.65926 -9.63282 -9.63003 Alpha occ. eigenvalues -- -9.58271 -9.58166 -9.57875 -9.57826 -7.40697 Alpha occ. eigenvalues -- -7.39645 -7.39643 -7.37477 -7.37395 -7.37193 Alpha occ. eigenvalues -- -7.37124 -7.37121 -7.36847 -7.32575 -7.32470 Alpha occ. eigenvalues -- -7.32206 -7.32185 -7.32177 -7.32131 -7.32102 Alpha occ. eigenvalues -- -7.32085 -7.31807 -7.31798 -7.31760 -7.31747 Alpha occ. eigenvalues -- -4.33406 -4.33293 -2.87494 -2.87381 -2.87330 Alpha occ. eigenvalues -- -2.87229 -2.87194 -2.87066 -1.06405 -1.00431 Alpha occ. eigenvalues -- -0.99013 -0.96371 -0.96272 -0.92844 -0.92519 Alpha occ. eigenvalues -- -0.91719 -0.91539 -0.85020 -0.84974 -0.70020 Alpha occ. eigenvalues -- -0.69985 -0.66189 -0.61967 -0.58228 -0.58156 Alpha occ. eigenvalues -- -0.55038 -0.53843 -0.52916 -0.52825 -0.52543 Alpha occ. eigenvalues -- -0.51355 -0.50998 -0.50754 -0.50532 -0.49078 Alpha occ. eigenvalues -- -0.48620 -0.48130 -0.47431 -0.46742 -0.45951 Alpha occ. eigenvalues -- -0.45352 -0.43825 -0.43588 -0.43140 -0.42693 Alpha occ. eigenvalues -- -0.42552 -0.42438 -0.42216 -0.41746 -0.41703 Alpha occ. eigenvalues -- -0.41580 -0.41440 -0.40966 -0.33705 -0.33612 Alpha virt. eigenvalues -- 0.03603 0.05031 0.05058 0.05405 0.06101 Alpha virt. eigenvalues -- 0.06750 0.07847 0.07878 0.08826 0.10033 Alpha virt. eigenvalues -- 0.10825 0.12047 0.12375 0.12691 0.14094 Alpha virt. eigenvalues -- 0.15375 0.16064 0.16583 0.17462 0.17927 Alpha virt. eigenvalues -- 0.18572 0.19054 0.19852 0.20186 0.21036 Alpha virt. eigenvalues -- 0.21196 0.21668 0.22181 0.23087 0.23343 Alpha virt. eigenvalues -- 0.24218 0.24917 0.25513 0.25861 0.27148 Alpha virt. eigenvalues -- 0.27169 0.27882 0.28975 0.29244 0.29331 Alpha virt. eigenvalues -- 0.29868 0.30285 0.30483 0.30867 0.31274 Alpha virt. eigenvalues -- 0.31439 0.32376 0.32819 0.33867 0.34332 Alpha virt. eigenvalues -- 0.34523 0.34628 0.36335 0.36858 0.37371 Alpha virt. eigenvalues -- 0.37573 0.38345 0.38791 0.39371 0.40251 Alpha virt. eigenvalues -- 0.40760 0.41037 0.41193 0.41605 0.41840 Alpha virt. eigenvalues -- 0.41971 0.42079 0.42626 0.42913 0.43856 Alpha virt. eigenvalues -- 0.44344 0.45039 0.45339 0.46406 0.46838 Alpha virt. eigenvalues -- 0.48257 0.48516 0.48925 0.49452 0.49629 Alpha virt. eigenvalues -- 0.49881 0.50286 0.50496 0.51136 0.51212 Alpha virt. eigenvalues -- 0.52197 0.52452 0.52867 0.53243 0.53541 Alpha virt. eigenvalues -- 0.54557 0.55100 0.55333 0.56230 0.56576 Alpha virt. eigenvalues -- 0.57105 0.57207 0.57570 0.58508 0.59367 Alpha virt. eigenvalues -- 0.59556 0.59667 0.60044 0.60408 0.61252 Alpha virt. eigenvalues -- 0.61778 0.62226 0.62974 0.63636 0.63673 Alpha virt. eigenvalues -- 0.63832 0.64612 0.65636 0.65988 0.66275 Alpha virt. eigenvalues -- 0.67434 0.67670 0.68225 0.68448 0.69889 Alpha virt. eigenvalues -- 0.70834 0.71563 0.71836 0.72166 0.72799 Alpha virt. eigenvalues -- 0.73137 0.75386 0.75768 0.76031 0.76718 Alpha virt. eigenvalues -- 0.77366 0.78702 0.79047 0.79794 0.79929 Alpha virt. eigenvalues -- 0.80702 0.81304 0.82261 0.82901 0.83445 Alpha virt. eigenvalues -- 0.83868 0.84860 0.85199 0.85767 0.86197 Alpha virt. eigenvalues -- 0.87094 0.87913 0.88541 0.89073 0.89524 Alpha virt. eigenvalues -- 0.90545 0.91506 0.93472 0.93677 0.95199 Alpha virt. eigenvalues -- 0.97071 0.97571 0.98236 1.00970 1.02735 Alpha virt. eigenvalues -- 1.03969 1.05145 1.05409 1.05982 1.06504 Alpha virt. eigenvalues -- 1.06668 1.07926 1.08922 1.09705 1.10154 Alpha virt. eigenvalues -- 1.10526 1.11018 1.12040 1.12742 1.13672 Alpha virt. eigenvalues -- 1.14829 1.15220 1.15645 1.16242 1.16432 Alpha virt. eigenvalues -- 1.16811 1.17339 1.17622 1.17808 1.18238 Alpha virt. eigenvalues -- 1.18630 1.19387 1.19563 1.21536 1.21759 Alpha virt. eigenvalues -- 1.22424 1.24245 1.25204 1.25947 1.26116 Alpha virt. eigenvalues -- 1.26899 1.28101 1.28580 1.29893 1.31710 Alpha virt. eigenvalues -- 1.32150 1.33859 1.34176 1.34846 1.35767 Alpha virt. eigenvalues -- 1.38086 1.38417 1.39444 1.42270 1.43345 Alpha virt. eigenvalues -- 1.43580 1.45008 1.45167 1.47198 1.48529 Alpha virt. eigenvalues -- 1.50607 1.55067 1.57054 1.57543 1.57965 Alpha virt. eigenvalues -- 1.59951 1.61063 1.64588 1.66666 1.67165 Alpha virt. eigenvalues -- 1.67532 1.68494 1.70571 1.70900 1.73546 Alpha virt. eigenvalues -- 1.76649 1.77378 1.80695 1.82061 1.82207 Alpha virt. eigenvalues -- 1.82435 1.82812 1.83160 1.83520 1.84536 Alpha virt. eigenvalues -- 1.84937 1.85486 1.85717 1.85876 1.86713 Alpha virt. eigenvalues -- 1.87331 1.88004 1.88083 1.88677 1.89222 Alpha virt. eigenvalues -- 1.89923 1.89980 1.90555 1.90941 1.92171 Alpha virt. eigenvalues -- 1.93062 1.94977 1.95199 1.96021 1.96229 Alpha virt. eigenvalues -- 1.96750 1.97437 1.98232 1.99270 1.99456 Alpha virt. eigenvalues -- 2.00203 2.00752 2.00962 2.01617 2.02392 Alpha virt. eigenvalues -- 2.02468 2.04176 2.04669 2.05236 2.05902 Alpha virt. eigenvalues -- 2.06443 2.06779 2.08056 2.09774 2.10068 Alpha virt. eigenvalues -- 2.10377 2.10578 2.11835 2.12361 2.12732 Alpha virt. eigenvalues -- 2.12835 2.13183 2.13610 2.13723 2.14194 Alpha virt. eigenvalues -- 2.14526 2.14573 2.15348 2.15980 2.16166 Alpha virt. eigenvalues -- 2.16528 2.16713 2.16827 2.16948 2.17370 Alpha virt. eigenvalues -- 2.17633 2.18200 2.19862 2.19954 2.21426 Alpha virt. eigenvalues -- 2.22228 2.24782 2.25196 2.26434 2.27004 Alpha virt. eigenvalues -- 2.27204 2.27970 2.28666 2.29447 2.29733 Alpha virt. eigenvalues -- 2.30957 2.31487 2.31893 2.32246 2.32565 Alpha virt. eigenvalues -- 2.33684 2.34237 2.34630 2.35254 2.35947 Alpha virt. eigenvalues -- 2.36198 2.36634 2.37101 2.37399 2.38172 Alpha virt. eigenvalues -- 2.38256 2.38637 2.39033 2.39424 2.40772 Alpha virt. eigenvalues -- 2.41881 2.42314 2.42611 2.43422 2.45354 Alpha virt. eigenvalues -- 2.46082 2.46315 2.46694 2.47140 2.47733 Alpha virt. eigenvalues -- 2.48286 2.49102 2.50979 2.52920 2.53383 Alpha virt. eigenvalues -- 2.53584 2.54746 2.56354 2.57512 2.59514 Alpha virt. eigenvalues -- 2.60424 2.60764 2.62039 2.66631 2.68945 Alpha virt. eigenvalues -- 2.69576 2.70712 2.70939 2.71450 2.71914 Alpha virt. eigenvalues -- 2.73443 2.74745 2.77860 2.78570 2.78902 Alpha virt. eigenvalues -- 2.79133 2.82901 2.83360 2.83642 2.85199 Alpha virt. eigenvalues -- 2.85552 2.86576 2.87791 2.89673 2.90970 Alpha virt. eigenvalues -- 2.91513 2.92155 2.93246 2.96178 2.96428 Alpha virt. eigenvalues -- 2.97675 2.99315 2.99795 3.01169 3.01850 Alpha virt. eigenvalues -- 3.02086 3.05047 3.05230 3.07982 3.11414 Alpha virt. eigenvalues -- 3.12950 3.13412 3.13631 3.14402 3.15109 Alpha virt. eigenvalues -- 3.15227 3.15593 3.16090 3.20459 3.22181 Alpha virt. eigenvalues -- 3.22589 3.23249 3.24578 3.27285 3.28100 Alpha virt. eigenvalues -- 3.29886 3.31105 3.31817 3.32302 3.34637 Alpha virt. eigenvalues -- 3.36374 3.38991 3.39616 3.39998 3.40289 Alpha virt. eigenvalues -- 3.40671 3.41080 3.42600 3.45064 3.49456 Alpha virt. eigenvalues -- 3.49636 3.50079 3.51039 3.53031 3.59669 Alpha virt. eigenvalues -- 3.60153 3.63688 3.64341 3.65724 3.69007 Alpha virt. eigenvalues -- 3.69718 3.70252 3.71086 3.77309 3.84642 Alpha virt. eigenvalues -- 3.85010 3.85634 3.86117 3.86685 3.86801 Alpha virt. eigenvalues -- 3.86862 3.88105 3.88320 3.89565 3.90859 Alpha virt. eigenvalues -- 3.91336 3.91720 3.92625 3.94147 3.95192 Alpha virt. eigenvalues -- 3.96424 3.97342 3.98181 3.98598 4.00005 Alpha virt. eigenvalues -- 4.03309 4.03328 4.03887 4.07130 4.07929 Alpha virt. eigenvalues -- 4.15893 4.18928 4.19898 4.23546 4.24621 Alpha virt. eigenvalues -- 4.25195 4.30088 4.32174 4.32994 4.33723 Alpha virt. eigenvalues -- 4.36036 4.36566 4.40472 4.40855 4.41226 Alpha virt. eigenvalues -- 4.41425 4.42048 4.46594 4.54506 4.54863 Alpha virt. eigenvalues -- 4.57618 4.57832 4.64354 4.66953 4.67384 Alpha virt. eigenvalues -- 4.68665 4.74411 4.74854 4.75819 4.76605 Alpha virt. eigenvalues -- 4.79996 4.85203 4.85581 4.86180 4.86932 Alpha virt. eigenvalues -- 4.87070 4.91268 4.96720 5.08200 5.08706 Alpha virt. eigenvalues -- 5.10326 5.11280 5.15198 5.22556 5.23439 Alpha virt. eigenvalues -- 5.30799 5.31589 5.33108 5.44588 5.45805 Alpha virt. eigenvalues -- 5.50224 5.53955 5.56177 5.62988 5.63834 Alpha virt. eigenvalues -- 5.64641 5.64905 5.68282 5.87573 5.88004 Alpha virt. eigenvalues -- 5.91223 5.92334 6.26682 6.27251 6.32756 Alpha virt. eigenvalues -- 6.89991 7.81580 7.89177 8.07709 8.09666 Alpha virt. eigenvalues -- 8.13284 8.13767 8.14309 8.14658 8.15665 Alpha virt. eigenvalues -- 8.16337 8.17235 8.17481 8.17881 8.19123 Alpha virt. eigenvalues -- 8.19572 8.20161 8.20289 8.21233 8.21818 Alpha virt. eigenvalues -- 8.24256 8.24716 8.25397 8.26135 8.28055 Alpha virt. eigenvalues -- 8.28669 8.30112 8.30643 8.30911 8.31947 Alpha virt. eigenvalues -- 8.32514 8.32899 8.33439 8.35196 8.35922 Alpha virt. eigenvalues -- 8.36525 8.44403 8.49863 9.42844 9.47329 Alpha virt. eigenvalues -- 9.49690 9.55178 9.57918 9.62857 10.79619 Alpha virt. eigenvalues -- 10.81909 10.83355 10.84641 10.84994 10.85309 Alpha virt. eigenvalues -- 10.86926 10.88626 10.89134 10.92010 10.93829 Alpha virt. eigenvalues -- 10.94611 11.03560 11.08132 11.08648 11.12567 Alpha virt. eigenvalues -- 11.20949 11.23964 11.27340 11.29854 11.43169 Alpha virt. eigenvalues -- 22.46125 22.63663 23.28841 23.29411 23.39524 Alpha virt. eigenvalues -- 23.40465 24.26395 25.00496 25.01240 25.03581 Alpha virt. eigenvalues -- 25.27601 25.31348 25.51800 26.56882 32.19035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.930291 -0.001169 0.292714 0.001212 -0.000124 -0.000028 2 Cl -0.001169 16.782108 -0.010759 0.000000 0.000000 -0.000000 3 Cl 0.292714 -0.010759 16.658167 0.000000 0.000000 -0.000000 4 Cl 0.001212 0.000000 0.000000 16.503955 0.404920 -0.049066 5 C -0.000124 0.000000 0.000000 0.404920 4.780580 0.844778 6 N -0.000028 -0.000000 -0.000000 -0.049066 0.844778 6.310650 7 C 0.000040 0.000035 -0.000006 -0.003026 -0.001796 -0.000217 8 C -0.000081 -0.000001 0.000009 0.001709 0.004321 -0.002411 9 C -0.000014 0.000019 -0.000312 -0.001706 -0.000947 -0.000437 10 C 0.001398 0.000634 -0.001984 0.000528 0.000138 0.000029 11 C 0.001007 -0.010627 0.000505 0.000064 -0.000052 0.000010 12 C -0.000133 0.000775 0.000079 0.000153 0.000005 -0.000021 13 H 0.000002 0.000000 -0.000000 0.000241 0.000095 0.000002 14 H -0.000005 -0.000000 0.000000 -0.000815 0.000068 0.002411 15 H 0.000028 0.000000 -0.000006 -0.000229 0.000157 0.000145 16 H 0.000396 0.000352 0.001698 0.000014 -0.000001 -0.000000 17 H 0.000012 0.009009 -0.000033 0.000003 -0.000000 0.000000 18 H -0.000009 0.000140 0.000000 -0.000079 0.000000 0.000000 19 Al 0.016745 0.478470 0.247966 -0.000006 0.000001 -0.000000 20 Cl 0.245625 -0.010761 -0.043946 0.000008 -0.000001 -0.000000 21 Cl -0.001777 -0.015084 -0.016254 0.000000 0.000000 0.000000 22 Cl 0.489639 0.000001 -0.010004 -0.000428 0.001216 -0.000069 23 Cl 0.487405 -0.000009 -0.012941 -0.000005 -0.000002 0.000000 7 8 9 10 11 12 1 Al 0.000040 -0.000081 -0.000014 0.001398 0.001007 -0.000133 2 Cl 0.000035 -0.000001 0.000019 0.000634 -0.010627 0.000775 3 Cl -0.000006 0.000009 -0.000312 -0.001984 0.000505 0.000079 4 Cl -0.003026 0.001709 -0.001706 0.000528 0.000064 0.000153 5 C -0.001796 0.004321 -0.000947 0.000138 -0.000052 0.000005 6 N -0.000217 -0.002411 -0.000437 0.000029 0.000010 -0.000021 7 C 4.978388 0.414826 -0.039127 -0.044053 -0.029705 0.460150 8 C 0.414826 5.086696 0.418453 -0.008011 -0.059912 -0.025151 9 C -0.039127 0.418453 4.972878 0.415616 -0.027977 -0.025903 10 C -0.044053 -0.008011 0.415616 5.088914 0.386335 -0.021882 11 C -0.029705 -0.059912 -0.027977 0.386335 5.065562 0.445327 12 C 0.460150 -0.025151 -0.025903 -0.021882 0.445327 4.938992 13 H 0.449509 -0.043439 0.008368 -0.003315 0.009329 -0.041293 14 H -0.040020 0.449007 -0.043191 0.008557 -0.003275 0.007332 15 H 0.007957 -0.036305 0.445167 -0.043921 0.008265 -0.002819 16 H -0.001802 0.006301 -0.032190 0.436379 -0.034677 0.005533 17 H 0.004107 -0.001311 0.002827 -0.042023 0.430647 -0.026669 18 H -0.036369 0.007520 -0.002312 0.007982 -0.037715 0.441134 19 Al 0.000081 -0.000080 -0.000045 0.000132 0.002022 0.000257 20 Cl 0.001004 -0.000570 0.001006 -0.004718 -0.000001 -0.001033 21 Cl 0.000000 0.000000 -0.000001 -0.000011 -0.000031 0.000002 22 Cl 0.000102 -0.001206 -0.001020 -0.004644 0.000243 0.000108 23 Cl 0.000001 -0.000001 0.000016 -0.000065 0.000017 -0.000002 13 14 15 16 17 18 1 Al 0.000002 -0.000005 0.000028 0.000396 0.000012 -0.000009 2 Cl 0.000000 -0.000000 0.000000 0.000352 0.009009 0.000140 3 Cl -0.000000 0.000000 -0.000006 0.001698 -0.000033 0.000000 4 Cl 0.000241 -0.000815 -0.000229 0.000014 0.000003 -0.000079 5 C 0.000095 0.000068 0.000157 -0.000001 -0.000000 0.000000 6 N 0.000002 0.002411 0.000145 -0.000000 0.000000 0.000000 7 C 0.449509 -0.040020 0.007957 -0.001802 0.004107 -0.036369 8 C -0.043439 0.449007 -0.036305 0.006301 -0.001311 0.007520 9 C 0.008368 -0.043191 0.445167 -0.032190 0.002827 -0.002312 10 C -0.003315 0.008557 -0.043921 0.436379 -0.042023 0.007982 11 C 0.009329 -0.003275 0.008265 -0.034677 0.430647 -0.037715 12 C -0.041293 0.007332 -0.002819 0.005533 -0.026669 0.441134 13 H 0.487580 -0.004118 -0.000107 0.000031 -0.000150 -0.004381 14 H -0.004118 0.478414 -0.004035 -0.000107 0.000039 -0.000114 15 H -0.000107 -0.004035 0.486499 -0.003722 -0.000134 0.000029 16 H 0.000031 -0.000107 -0.003722 0.480983 -0.003063 -0.000125 17 H -0.000150 0.000039 -0.000134 -0.003063 0.468201 -0.003825 18 H -0.004381 -0.000114 0.000029 -0.000125 -0.003825 0.488132 19 Al 0.000001 -0.000000 0.000000 0.000459 -0.000674 0.000035 20 Cl 0.000011 -0.000003 0.000030 -0.000358 -0.001121 -0.000110 21 Cl -0.000000 0.000000 -0.000000 0.000001 0.000032 -0.000000 22 Cl -0.000001 -0.000037 0.002756 -0.000515 0.000020 0.000001 23 Cl 0.000000 -0.000000 0.000001 -0.000005 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016745 0.245625 -0.001777 0.489639 0.487405 2 Cl 0.478470 -0.010761 -0.015084 0.000001 -0.000009 3 Cl 0.247966 -0.043946 -0.016254 -0.010004 -0.012941 4 Cl -0.000006 0.000008 0.000000 -0.000428 -0.000005 5 C 0.000001 -0.000001 0.000000 0.001216 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000069 0.000000 7 C 0.000081 0.001004 0.000000 0.000102 0.000001 8 C -0.000080 -0.000570 0.000000 -0.001206 -0.000001 9 C -0.000045 0.001006 -0.000001 -0.001020 0.000016 10 C 0.000132 -0.004718 -0.000011 -0.004644 -0.000065 11 C 0.002022 -0.000001 -0.000031 0.000243 0.000017 12 C 0.000257 -0.001033 0.000002 0.000108 -0.000002 13 H 0.000001 0.000011 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000003 0.000000 -0.000037 -0.000000 15 H 0.000000 0.000030 -0.000000 0.002756 0.000001 16 H 0.000459 -0.000358 0.000001 -0.000515 -0.000005 17 H -0.000674 -0.001121 0.000032 0.000020 0.000000 18 H 0.000035 -0.000110 -0.000000 0.000001 -0.000000 19 Al 10.928764 0.303385 0.483617 -0.001150 -0.000967 20 Cl 0.303385 16.640380 -0.011468 -0.011586 -0.018153 21 Cl 0.483617 -0.011468 16.790727 -0.000007 -0.001086 22 Cl -0.001150 -0.011586 -0.000007 16.751671 -0.012664 23 Cl -0.000967 -0.018153 -0.001086 -0.012664 16.781377 Mulliken charges: 1 1 Al 0.536825 2 Cl -0.223136 3 Cl -0.104893 4 Cl 0.142550 5 C -0.033357 6 N -0.105778 7 C -0.120078 8 C -0.210363 9 C -0.089167 10 C -0.172016 11 C -0.145361 12 C -0.154943 13 H 0.141635 14 H 0.149892 15 H 0.140246 16 H 0.144415 17 H 0.164106 18 H 0.140064 19 Al 0.540987 20 Cl -0.087622 21 Cl -0.228660 22 Cl -0.202428 23 Cl -0.222918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.536825 2 Cl -0.223136 3 Cl -0.104893 4 Cl 0.142550 5 C -0.033357 6 N -0.105778 7 C 0.021557 8 C -0.060471 9 C 0.051079 10 C -0.027600 11 C 0.018744 12 C -0.014880 19 Al 0.540987 20 Cl -0.087622 21 Cl -0.228660 22 Cl -0.202428 23 Cl -0.222918 Electronic spatial extent (au): = 9448.4665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5473 Y= 1.5745 Z= 1.7021 Tot= 2.7876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.2908 YY= -173.1365 ZZ= -148.9192 XY= -7.3295 XZ= -16.3140 YZ= 2.2636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5086 YY= -1.3544 ZZ= 22.8630 XY= -7.3295 XZ= -16.3140 YZ= 2.2636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.1209 YYY= -12.9706 ZZZ= 13.4758 XYY= 16.8287 XXY= 57.4067 XXZ= 21.5671 XZZ= -1.1509 YZZ= -9.1037 YYZ= 22.3576 XYZ= 2.4117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9210.1179 YYYY= -3594.3215 ZZZZ= -1235.6674 XXXY= -408.7388 XXXZ= -278.0873 YYYX= 40.2462 YYYZ= 53.6321 ZZZX= -66.4287 ZZZY= 13.8275 XXYY= -2087.2021 XXZZ= -1461.6980 YYZZ= -779.0958 XXYZ= -4.9649 YYXZ= -86.5442 ZZXY= 23.0125 N-N= 2.424883410051D+03 E-N=-1.442235563664D+04 KE= 4.024825144243D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25598 LenP2D= 56110. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003995258 -0.001537421 0.004923654 2 17 0.000950518 0.000905208 0.001222660 3 17 -0.000684502 0.000379040 0.000342782 4 17 0.004272346 0.001285351 -0.002415431 5 6 0.012056342 0.003011411 -0.003538339 6 7 -0.017179220 -0.004298006 0.005567419 7 6 -0.000271755 -0.000033863 -0.000179244 8 6 0.000399309 -0.000165461 0.000635450 9 6 -0.000790924 0.000213494 -0.000757999 10 6 0.000774674 0.000164348 0.000099972 11 6 -0.000214146 -0.000066684 -0.000099533 12 6 0.000542473 -0.000262687 0.000408514 13 1 0.000095218 -0.000189052 0.000302503 14 1 -0.000439741 -0.000249166 -0.000154140 15 1 0.000080111 -0.000091102 -0.000211014 16 1 0.000138019 -0.000030240 -0.000263085 17 1 0.000447378 -0.000071517 0.000078992 18 1 0.000205522 -0.000048754 0.000050314 19 13 -0.003903440 0.000601328 -0.008111665 20 17 0.000586542 -0.000370531 0.004322694 21 17 0.002701964 -0.001131443 0.002186460 22 17 0.003148766 0.001191568 -0.001877058 23 17 0.001079803 0.000794179 -0.002533907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017179220 RMS 0.003241015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 45 48 47 49 DE= -1.53D-03 DEPred=-2.90D-03 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.7268D-01 1.0437D+00 Trust test= 5.29D-01 RLast= 3.48D-01 DXMaxT set to 5.73D-01 ITU= 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 ITU= -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 ITU= 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00361 -0.00006 0.00089 0.00103 0.00142 Eigenvalues --- 0.00175 0.00184 0.00281 0.00430 0.00593 Eigenvalues --- 0.00926 0.01420 0.01585 0.01588 0.02369 Eigenvalues --- 0.02573 0.02695 0.03063 0.03251 0.04614 Eigenvalues --- 0.05464 0.06104 0.06705 0.06784 0.06793 Eigenvalues --- 0.07054 0.07089 0.07105 0.07603 0.09369 Eigenvalues --- 0.09526 0.09556 0.10267 0.10530 0.12691 Eigenvalues --- 0.12758 0.16456 0.18242 0.20248 0.23369 Eigenvalues --- 0.26734 0.29747 0.29762 0.31063 0.33908 Eigenvalues --- 0.42442 0.43464 0.43570 0.58663 0.58929 Eigenvalues --- 0.64235 0.66040 0.67266 0.67320 0.76188 Eigenvalues --- 0.99231 1.07742 1.21604 1.21708 1.46730 Eigenvalues --- 1.57565 1.57618 2.90635 RFO step: Lambda=-4.93948262D-03 EMin=-3.60603135D-03 Quartic linear search produced a step of -0.11936. Maximum step size ( 0.573) exceeded in Quadratic search. -- Step size scaled by 0.561 B after Tr= -0.024522 0.020824 -0.006011 Rot= 0.999999 -0.001036 -0.000638 -0.000337 Ang= -0.14 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.42832 -0.00400 0.01139 -0.09715 -0.11521 -3.54352 Y1 5.02846 -0.00154 -0.00834 0.03505 0.04765 5.07610 Z1 -1.28550 0.00492 0.00450 0.08010 0.09356 -1.19195 X2 -7.52617 0.00095 0.00193 0.03586 0.01322 -7.51295 Y2 -3.18952 0.00091 -0.00289 0.02469 0.04113 -3.14839 Z2 -1.73422 0.00122 -0.00185 0.02410 0.01922 -1.71500 X3 -5.61661 -0.00068 0.00127 -0.04456 -0.07515 -5.69177 Y3 2.87669 0.00038 0.00066 0.05781 0.08419 2.96088 Z3 -4.20731 0.00034 -0.00304 -0.00104 0.00322 -4.20409 X4 3.24615 0.00427 -0.00246 0.09215 0.06977 3.31592 Y4 2.61653 0.00129 -0.00583 -0.05544 -0.04845 2.56807 Z4 5.10001 -0.00242 -0.00605 -0.14440 -0.15543 4.94458 X5 6.04182 0.01206 -0.00404 0.08490 0.05920 6.10102 Y5 3.27153 0.00301 0.00055 -0.06002 -0.04269 3.22885 Z5 3.99614 -0.00354 0.00380 -0.06210 -0.06546 3.93067 X6 8.04101 -0.01718 -0.00535 0.06255 0.03437 8.07538 Y6 3.74786 -0.00430 0.00612 -0.03424 -0.00868 3.73918 Z6 3.24538 0.00557 0.01205 0.04199 0.04541 3.29079 X7 3.50373 -0.00027 0.00046 0.05027 0.03104 3.53477 Y7 -3.73296 -0.00003 0.00148 -0.04104 -0.02006 -3.75302 Z7 1.75526 -0.00018 -0.00127 0.04501 0.02537 1.78064 X8 4.75163 0.00040 -0.00153 0.06948 0.04508 4.79670 Y8 -2.09893 -0.00017 0.00353 -0.06774 -0.04046 -2.13939 Z8 0.12327 0.00064 -0.00273 0.03967 0.02030 0.14357 X9 3.48793 -0.00079 -0.00495 0.09435 0.06320 3.55113 Y9 -1.09079 0.00021 0.00397 -0.08977 -0.05857 -1.14935 Z9 -1.93954 -0.00076 -0.00194 0.01637 0.00142 -1.93812 X10 0.98057 0.00077 -0.00636 0.09986 0.06716 1.04773 Y10 -1.72976 0.00016 0.00237 -0.08531 -0.05644 -1.78620 Z10 -2.38520 0.00010 0.00027 0.00012 -0.01073 -2.39593 X11 -0.26183 -0.00021 -0.00453 0.08063 0.05293 -0.20891 Y11 -3.36945 -0.00007 0.00075 -0.06175 -0.03872 -3.40818 Z11 -0.76105 -0.00010 0.00190 0.00430 -0.00669 -0.76774 X12 0.99582 0.00054 -0.00103 0.05652 0.03564 1.03146 Y12 -4.36477 -0.00026 0.00019 -0.04081 -0.02186 -4.38663 Z12 1.31495 0.00041 0.00115 0.02539 0.01005 1.32500 X13 4.48622 0.00010 0.00312 0.02921 0.01524 4.50145 Y13 -4.50652 -0.00019 0.00114 -0.02098 -0.00308 -4.50960 Z13 3.37221 0.00030 -0.00184 0.06341 0.04040 3.41261 X14 6.70533 -0.00044 -0.00055 0.06463 0.04133 6.74666 Y14 -1.59872 -0.00025 0.00500 -0.07160 -0.04227 -1.64099 Z14 0.47112 -0.00015 -0.00432 0.05219 0.02977 0.50088 X15 4.45058 0.00008 -0.00667 0.11076 0.07543 4.52601 Y15 0.20391 -0.00009 0.00586 -0.11236 -0.07600 0.12791 Z15 -3.19530 -0.00021 -0.00291 0.01057 -0.00395 -3.19925 X16 -0.00810 0.00014 -0.00894 0.12015 0.08228 0.07418 Y16 -0.93960 -0.00003 0.00269 -0.10184 -0.06995 -1.00955 Z16 -3.99132 -0.00026 0.00080 -0.01627 -0.02376 -4.01508 X17 -2.21565 0.00045 -0.00580 0.08612 0.05702 -2.15864 Y17 -3.86474 -0.00007 0.00038 -0.06103 -0.03894 -3.90368 Z17 -1.10740 0.00008 0.00394 -0.01170 -0.01918 -1.12658 X18 0.01837 0.00021 0.00049 0.04184 0.02495 0.04332 Y18 -5.63261 -0.00005 -0.00109 -0.02270 -0.00834 -5.64096 Z18 2.58760 0.00005 0.00254 0.02635 0.01106 2.59866 X19 -7.43952 -0.00390 0.00419 -0.05729 -0.07930 -7.51882 Y19 0.66593 0.00060 -0.00291 0.04651 0.06134 0.72727 Z19 -0.89207 -0.00811 0.00119 -0.05879 -0.05259 -0.94466 X20 -4.27395 0.00059 0.01325 -0.12368 -0.13425 -4.40821 Y20 1.86173 -0.00037 -0.00105 0.10056 0.11410 1.97583 Z20 1.58422 0.00432 -0.00518 0.00064 -0.00090 1.58332 X21 -10.89514 0.00270 -0.00071 -0.06530 -0.09248 -10.98762 Y21 2.48056 -0.00113 -0.00339 0.00088 0.01140 2.49196 Z21 -0.20031 0.00219 0.00511 -0.03554 -0.01733 -0.21764 X22 0.42045 0.00315 0.00852 -0.06706 -0.08897 0.33148 Y22 5.23242 0.00119 -0.01504 0.10123 0.11105 5.34347 Z22 -1.93148 -0.00188 0.00117 0.09791 0.10364 -1.82784 X23 -5.46431 0.00108 0.00830 -0.16074 -0.18246 -5.64678 Y23 8.13277 0.00079 0.00583 0.08085 0.10367 8.23643 Z23 0.08055 -0.00253 -0.00727 -0.05831 -0.04740 0.03315 Item Value Threshold Converged? Maximum Force 0.017179 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.182464 0.001800 NO RMS Displacement 0.063376 0.001200 NO Predicted change in Energy=-2.534810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.875152 2.686159 -0.630751 2 17 0 -3.975682 -1.666056 -0.907541 3 17 0 -3.011955 1.566831 -2.224709 4 17 0 1.754709 1.358965 2.616560 5 6 0 3.228520 1.708631 2.080023 6 7 0 4.273310 1.978687 1.741409 7 6 0 1.870520 -1.986015 0.942273 8 6 0 2.538307 -1.132116 0.075972 9 6 0 1.879176 -0.608212 -1.025610 10 6 0 0.554435 -0.945219 -1.267872 11 6 0 -0.110549 -1.803530 -0.406269 12 6 0 0.545824 -2.321303 0.701161 13 1 0 2.382067 -2.386376 1.805876 14 1 0 3.570179 -0.868377 0.265056 15 1 0 2.395059 0.067687 -1.692968 16 1 0 0.039255 -0.534231 -2.124687 17 1 0 -1.142301 -2.065740 -0.596160 18 1 0 0.022924 -2.985065 1.375150 19 13 0 -3.978788 0.384855 -0.499894 20 17 0 -2.332723 1.045563 0.837859 21 17 0 -5.814399 1.318688 -0.115170 22 17 0 0.175411 2.827643 -0.967253 23 17 0 -2.988147 4.358533 0.017544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.840518 0.000000 3 Cl 2.255198 3.621500 0.000000 4 Cl 5.048005 7.376139 6.797218 0.000000 5 C 5.861000 8.497917 7.582503 1.606940 0.000000 6 N 6.628064 9.399306 8.305106 2.737388 1.131006 7 C 6.191418 6.140217 6.818434 3.742397 4.097444 8 C 5.878545 6.609421 6.586566 3.643363 3.544356 9 C 5.010367 5.950827 5.485601 4.141337 4.102858 10 C 4.415395 4.601240 4.465990 4.673193 5.040045 11 C 4.829235 3.899927 4.804603 4.755844 5.446678 12 C 5.719247 4.843686 6.027942 4.321403 5.033735 13 H 7.056321 6.949998 7.808260 3.883087 4.190551 14 H 6.564208 7.677975 7.446721 3.713024 3.170458 15 H 5.120489 6.648993 5.636131 4.544170 4.197954 16 H 4.033324 4.345365 3.705988 5.385758 5.734233 17 H 4.808202 2.878325 4.398107 5.517503 6.364896 18 H 6.307861 4.789501 6.548987 4.838468 5.727432 19 Al 3.120642 2.091034 2.303654 6.598042 7.768760 20 Cl 2.248942 3.619201 3.179999 4.468680 5.736729 21 Cl 4.201603 3.594083 3.516451 8.047072 9.313716 22 Cl 2.082801 6.117882 3.651047 4.182692 4.456405 23 Cl 2.110896 6.174681 3.580764 6.184414 7.065603 6 7 8 9 10 6 N 0.000000 7 C 4.704346 0.000000 8 C 3.932048 1.387645 0.000000 9 C 4.481106 2.402285 1.386510 0.000000 10 C 5.606695 2.774901 2.403455 1.388238 0.000000 11 C 6.175427 2.403435 2.774849 2.402368 1.386096 12 C 5.784996 1.387577 2.403126 2.773850 2.402243 13 H 4.757596 1.080639 2.142463 3.381135 3.855529 14 H 3.283258 2.143963 1.081699 2.143127 3.383857 15 H 4.355995 3.381912 2.142241 1.080899 2.143498 16 H 6.260085 3.855833 3.383139 2.144471 1.080950 17 H 7.151954 3.383817 3.856201 3.382031 2.141419 18 H 6.545132 2.144550 3.383553 3.854704 3.380686 19 Al 8.698324 6.474200 6.716051 5.964755 4.786334 20 Cl 6.732517 5.183495 5.389776 4.893627 4.090598 21 Cl 10.278344 8.431917 8.706932 7.983292 6.856825 22 Cl 4.985012 5.448943 4.727715 3.835535 3.803751 23 Cl 7.833526 8.044567 7.790528 7.031896 6.506302 11 12 13 14 15 11 C 0.000000 12 C 1.387557 0.000000 13 H 3.383257 2.143926 0.000000 14 H 3.856546 3.383475 2.467804 0.000000 15 H 3.381585 3.854711 4.273699 2.467992 0.000000 16 H 2.141617 3.381664 4.936450 4.276675 2.469514 17 H 1.081353 2.144322 4.277120 4.937898 4.274039 18 H 2.141797 1.080864 2.471742 4.277347 4.935551 19 Al 4.445342 5.407211 7.311414 7.690425 6.492299 20 Cl 3.821419 4.431761 5.911388 6.231816 5.450986 21 Cl 6.508985 7.373491 9.197825 9.643554 8.452790 22 Cl 4.673782 5.425169 6.304409 5.167553 3.615364 23 Cl 6.814045 7.587917 8.805176 8.390083 7.093386 16 17 18 19 20 16 H 0.000000 17 H 2.465358 0.000000 18 H 4.272671 2.467584 0.000000 19 Al 4.430501 3.749712 5.557504 0.000000 20 Cl 4.110803 3.626806 4.699332 2.221631 0.000000 21 Cl 6.460397 5.789146 7.403897 2.095119 3.620073 22 Cl 3.558144 5.081267 6.268786 4.841799 3.567208 23 Cl 6.139500 6.712307 8.052209 4.127860 3.475380 21 22 23 21 Cl 0.000000 22 Cl 6.235449 0.000000 23 Cl 4.152827 3.649870 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.975616 -1.590768 -0.566669 2 17 0 2.478368 2.951851 0.166109 3 17 0 2.321904 -0.161906 -1.676525 4 17 0 -3.505825 -1.078625 1.699772 5 6 0 -4.733864 -1.503713 0.754533 6 7 0 -5.612120 -1.832398 0.122229 7 6 0 -3.635043 2.427454 0.397372 8 6 0 -3.939885 1.630741 -0.697105 9 6 0 -2.957859 1.325874 -1.627207 10 6 0 -1.672226 1.825327 -1.469409 11 6 0 -1.369457 2.626720 -0.379748 12 6 0 -2.349519 2.925057 0.556088 13 1 0 -4.398570 2.656772 1.126906 14 1 0 -4.941227 1.240436 -0.819777 15 1 0 -3.191675 0.694132 -2.472532 16 1 0 -0.905537 1.585011 -2.192520 17 1 0 -0.367821 3.015610 -0.258034 18 1 0 -2.109057 3.544679 1.408446 19 13 0 2.650450 0.876350 0.353476 20 17 0 0.820730 -0.118732 1.126511 21 17 0 4.434624 0.092663 1.122945 22 17 0 -0.883530 -1.895730 -1.454720 23 17 0 2.098846 -3.211119 0.187454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736779 0.1347437 0.1084614 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2418.3867107116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2418.3683562282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25506 LenP2D= 55829. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.17D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999945 0.002284 -0.000954 -0.010160 Ang= 1.20 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23688300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1346 212. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2794 1500. Error on total polarization charges = 0.01972 SCF Done: E(RwB97XD) = -4031.90329968 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77335-101.74897-101.74269-101.69450-101.69434 Alpha occ. eigenvalues -- -101.69132-101.68991 -56.26780 -56.26661 -14.45538 Alpha occ. eigenvalues -- -10.38358 -10.28993 -10.28968 -10.28945 -10.28905 Alpha occ. eigenvalues -- -10.28889 -10.28840 -9.65762 -9.63707 -9.63013 Alpha occ. eigenvalues -- -9.58184 -9.58168 -9.57869 -9.57711 -7.40517 Alpha occ. eigenvalues -- -7.39483 -7.39480 -7.37897 -7.37820 -7.37543 Alpha occ. eigenvalues -- -7.37199 -7.37139 -7.36856 -7.32490 -7.32476 Alpha occ. eigenvalues -- -7.32173 -7.32120 -7.32104 -7.32103 -7.32084 Alpha occ. eigenvalues -- -7.32016 -7.31803 -7.31791 -7.31644 -7.31636 Alpha occ. eigenvalues -- -4.33453 -4.33337 -2.87537 -2.87421 -2.87386 Alpha occ. eigenvalues -- -2.87281 -2.87237 -2.87112 -1.07153 -1.01028 Alpha occ. eigenvalues -- -0.99428 -0.96564 -0.96323 -0.92720 -0.92417 Alpha occ. eigenvalues -- -0.91614 -0.91444 -0.85047 -0.84998 -0.70038 Alpha occ. eigenvalues -- -0.70005 -0.66187 -0.62001 -0.58482 -0.58399 Alpha occ. eigenvalues -- -0.55049 -0.53868 -0.53400 -0.53309 -0.52818 Alpha occ. eigenvalues -- -0.51396 -0.50984 -0.50765 -0.50680 -0.48815 Alpha occ. eigenvalues -- -0.48548 -0.48289 -0.47351 -0.46757 -0.46176 Alpha occ. eigenvalues -- -0.45332 -0.43801 -0.43478 -0.43086 -0.42698 Alpha occ. eigenvalues -- -0.42539 -0.42442 -0.42164 -0.41848 -0.41838 Alpha occ. eigenvalues -- -0.41523 -0.41332 -0.40982 -0.33722 -0.33640 Alpha virt. eigenvalues -- 0.03636 0.05085 0.05107 0.05430 0.06237 Alpha virt. eigenvalues -- 0.07620 0.08621 0.08821 0.09089 0.09904 Alpha virt. eigenvalues -- 0.11025 0.11808 0.12398 0.12672 0.14071 Alpha virt. eigenvalues -- 0.15440 0.16050 0.16513 0.17479 0.17873 Alpha virt. eigenvalues -- 0.18436 0.18987 0.19725 0.20128 0.21079 Alpha virt. eigenvalues -- 0.21093 0.21619 0.22160 0.23008 0.23436 Alpha virt. eigenvalues -- 0.24211 0.24951 0.25423 0.25763 0.27004 Alpha virt. eigenvalues -- 0.27115 0.27786 0.28947 0.29226 0.29549 Alpha virt. eigenvalues -- 0.29841 0.30255 0.30457 0.30818 0.31250 Alpha virt. eigenvalues -- 0.31433 0.32247 0.32738 0.33795 0.34349 Alpha virt. eigenvalues -- 0.34487 0.34626 0.36387 0.36662 0.37245 Alpha virt. eigenvalues -- 0.37656 0.38341 0.38648 0.39341 0.40329 Alpha virt. eigenvalues -- 0.40583 0.40939 0.41194 0.41608 0.41649 Alpha virt. eigenvalues -- 0.41912 0.42050 0.42638 0.42853 0.43795 Alpha virt. eigenvalues -- 0.44473 0.44885 0.45383 0.46442 0.46994 Alpha virt. eigenvalues -- 0.48367 0.48543 0.48842 0.49568 0.49629 Alpha virt. eigenvalues -- 0.50068 0.50266 0.50994 0.51216 0.51587 Alpha virt. eigenvalues -- 0.52030 0.52711 0.52768 0.53036 0.53818 Alpha virt. eigenvalues -- 0.54660 0.55092 0.55450 0.55951 0.56420 Alpha virt. eigenvalues -- 0.57018 0.57094 0.57591 0.58679 0.59206 Alpha virt. eigenvalues -- 0.59841 0.59947 0.60121 0.60312 0.61158 Alpha virt. eigenvalues -- 0.61865 0.62024 0.62885 0.63392 0.63615 Alpha virt. eigenvalues -- 0.64006 0.64681 0.65634 0.65981 0.66305 Alpha virt. eigenvalues -- 0.66920 0.67436 0.68092 0.68547 0.69727 Alpha virt. eigenvalues -- 0.70845 0.71612 0.71852 0.72125 0.72689 Alpha virt. eigenvalues -- 0.73280 0.75210 0.75790 0.75846 0.76529 Alpha virt. eigenvalues -- 0.77624 0.78694 0.78930 0.79689 0.80224 Alpha virt. eigenvalues -- 0.81039 0.81232 0.82151 0.83085 0.83377 Alpha virt. eigenvalues -- 0.83537 0.84746 0.85126 0.85618 0.86249 Alpha virt. eigenvalues -- 0.86820 0.87715 0.88305 0.88892 0.89411 Alpha virt. eigenvalues -- 0.90363 0.91266 0.93315 0.93542 0.96995 Alpha virt. eigenvalues -- 0.97228 0.97538 0.98752 1.00782 1.02884 Alpha virt. eigenvalues -- 1.04161 1.05348 1.05526 1.06008 1.06481 Alpha virt. eigenvalues -- 1.06915 1.08099 1.08789 1.09636 1.10364 Alpha virt. eigenvalues -- 1.10754 1.11257 1.12418 1.12889 1.13718 Alpha virt. eigenvalues -- 1.14720 1.15030 1.15539 1.15741 1.16087 Alpha virt. eigenvalues -- 1.16299 1.17461 1.17713 1.18312 1.19049 Alpha virt. eigenvalues -- 1.19355 1.19683 1.19958 1.21376 1.21776 Alpha virt. eigenvalues -- 1.22252 1.24122 1.25296 1.26211 1.26502 Alpha virt. eigenvalues -- 1.27237 1.28111 1.28599 1.29731 1.31565 Alpha virt. eigenvalues -- 1.31963 1.33827 1.34160 1.34758 1.35636 Alpha virt. eigenvalues -- 1.38102 1.38384 1.39353 1.42172 1.43428 Alpha virt. eigenvalues -- 1.43629 1.45124 1.45857 1.47006 1.48216 Alpha virt. eigenvalues -- 1.49484 1.55111 1.56589 1.57650 1.57909 Alpha virt. eigenvalues -- 1.59728 1.61061 1.64175 1.66691 1.66892 Alpha virt. eigenvalues -- 1.67560 1.69398 1.70545 1.71664 1.73214 Alpha virt. eigenvalues -- 1.76583 1.77209 1.81081 1.82160 1.82350 Alpha virt. eigenvalues -- 1.82522 1.82840 1.83135 1.83780 1.84927 Alpha virt. eigenvalues -- 1.84972 1.85626 1.85908 1.85992 1.86740 Alpha virt. eigenvalues -- 1.87450 1.88166 1.88319 1.88821 1.89753 Alpha virt. eigenvalues -- 1.89903 1.90181 1.90677 1.90863 1.91856 Alpha virt. eigenvalues -- 1.92356 1.95007 1.95074 1.95949 1.96056 Alpha virt. eigenvalues -- 1.96730 1.97499 1.98418 1.98980 1.99161 Alpha virt. eigenvalues -- 1.99943 2.00486 2.00771 2.01450 2.02076 Alpha virt. eigenvalues -- 2.02315 2.03828 2.04636 2.05012 2.05971 Alpha virt. eigenvalues -- 2.06328 2.06935 2.07855 2.10083 2.10401 Alpha virt. eigenvalues -- 2.10469 2.10785 2.11968 2.12517 2.12774 Alpha virt. eigenvalues -- 2.12955 2.13163 2.13652 2.13834 2.14332 Alpha virt. eigenvalues -- 2.14461 2.15009 2.15380 2.16014 2.16149 Alpha virt. eigenvalues -- 2.16604 2.16775 2.16870 2.17090 2.17512 Alpha virt. eigenvalues -- 2.18135 2.18347 2.19537 2.20349 2.21338 Alpha virt. eigenvalues -- 2.22447 2.24866 2.25397 2.26284 2.26810 Alpha virt. eigenvalues -- 2.27336 2.27977 2.28648 2.29823 2.30264 Alpha virt. eigenvalues -- 2.31310 2.31517 2.32076 2.32465 2.32950 Alpha virt. eigenvalues -- 2.34581 2.35050 2.35258 2.35474 2.35922 Alpha virt. eigenvalues -- 2.36427 2.36807 2.37174 2.37591 2.38167 Alpha virt. eigenvalues -- 2.38315 2.38647 2.39085 2.39477 2.40514 Alpha virt. eigenvalues -- 2.41385 2.42017 2.42680 2.43632 2.45131 Alpha virt. eigenvalues -- 2.45905 2.46460 2.46601 2.46913 2.47576 Alpha virt. eigenvalues -- 2.48460 2.49382 2.50420 2.53036 2.53147 Alpha virt. eigenvalues -- 2.53861 2.54722 2.55408 2.57621 2.59046 Alpha virt. eigenvalues -- 2.60777 2.61170 2.65517 2.66393 2.69033 Alpha virt. eigenvalues -- 2.69559 2.70394 2.70877 2.71302 2.72465 Alpha virt. eigenvalues -- 2.73272 2.74601 2.76484 2.78355 2.78736 Alpha virt. eigenvalues -- 2.78924 2.81669 2.83274 2.84344 2.85035 Alpha virt. eigenvalues -- 2.85399 2.86223 2.88007 2.88886 2.90897 Alpha virt. eigenvalues -- 2.91609 2.92179 2.93129 2.96705 2.96960 Alpha virt. eigenvalues -- 2.98571 2.99408 2.99802 3.00054 3.01743 Alpha virt. eigenvalues -- 3.03150 3.07964 3.09102 3.09179 3.11349 Alpha virt. eigenvalues -- 3.13087 3.13486 3.13758 3.14345 3.15054 Alpha virt. eigenvalues -- 3.15311 3.15490 3.16000 3.20388 3.21972 Alpha virt. eigenvalues -- 3.22649 3.23417 3.24354 3.27428 3.27926 Alpha virt. eigenvalues -- 3.29771 3.31150 3.32234 3.32495 3.34571 Alpha virt. eigenvalues -- 3.35805 3.38979 3.39822 3.40138 3.40285 Alpha virt. eigenvalues -- 3.40892 3.41239 3.42617 3.44997 3.49422 Alpha virt. eigenvalues -- 3.49636 3.50041 3.50960 3.53145 3.59858 Alpha virt. eigenvalues -- 3.60317 3.63859 3.64422 3.65672 3.69079 Alpha virt. eigenvalues -- 3.69650 3.73002 3.73864 3.77424 3.84850 Alpha virt. eigenvalues -- 3.85143 3.85714 3.86254 3.86921 3.86983 Alpha virt. eigenvalues -- 3.87047 3.88439 3.89668 3.90571 3.90916 Alpha virt. eigenvalues -- 3.91576 3.91860 3.93543 3.94068 3.95896 Alpha virt. eigenvalues -- 3.96994 3.98067 3.98507 3.99661 4.01460 Alpha virt. eigenvalues -- 4.03757 4.04253 4.04313 4.07262 4.08074 Alpha virt. eigenvalues -- 4.15904 4.19007 4.19866 4.23646 4.24711 Alpha virt. eigenvalues -- 4.25292 4.30138 4.32229 4.33017 4.33864 Alpha virt. eigenvalues -- 4.36282 4.36801 4.40590 4.40999 4.41423 Alpha virt. eigenvalues -- 4.41572 4.42188 4.54743 4.57696 4.57940 Alpha virt. eigenvalues -- 4.58095 4.58137 4.64513 4.68753 4.69597 Alpha virt. eigenvalues -- 4.70064 4.74559 4.74984 4.75952 4.76725 Alpha virt. eigenvalues -- 4.80088 4.85544 4.85893 4.86455 4.87132 Alpha virt. eigenvalues -- 4.87295 4.91608 4.97146 5.08530 5.09010 Alpha virt. eigenvalues -- 5.13029 5.13890 5.15577 5.22904 5.23816 Alpha virt. eigenvalues -- 5.31211 5.31944 5.33011 5.45010 5.46130 Alpha virt. eigenvalues -- 5.54162 5.55092 5.56447 5.64158 5.65163 Alpha virt. eigenvalues -- 5.67948 5.68463 5.70727 5.88076 5.88478 Alpha virt. eigenvalues -- 5.92464 6.03360 6.27304 6.27859 6.33012 Alpha virt. eigenvalues -- 6.90534 7.80524 7.87984 8.08140 8.10364 Alpha virt. eigenvalues -- 8.13205 8.13737 8.14203 8.14613 8.15576 Alpha virt. eigenvalues -- 8.16309 8.16905 8.17226 8.17595 8.18864 Alpha virt. eigenvalues -- 8.19439 8.19967 8.20942 8.21667 8.23237 Alpha virt. eigenvalues -- 8.24141 8.24645 8.25168 8.26023 8.27873 Alpha virt. eigenvalues -- 8.28676 8.30207 8.30602 8.30813 8.31670 Alpha virt. eigenvalues -- 8.32269 8.32897 8.33303 8.35210 8.35780 Alpha virt. eigenvalues -- 8.36444 8.47212 8.50155 9.42845 9.47082 Alpha virt. eigenvalues -- 9.49529 9.54979 9.57314 9.63566 10.79748 Alpha virt. eigenvalues -- 10.81976 10.84177 10.84484 10.85115 10.85322 Alpha virt. eigenvalues -- 10.86939 10.88475 10.89103 10.91631 10.93607 Alpha virt. eigenvalues -- 10.94436 11.03950 11.08157 11.09973 11.12527 Alpha virt. eigenvalues -- 11.20640 11.23408 11.27240 11.29262 11.44471 Alpha virt. eigenvalues -- 22.49838 22.63794 23.29535 23.29972 23.40304 Alpha virt. eigenvalues -- 23.41133 24.27455 24.99902 25.00811 25.03655 Alpha virt. eigenvalues -- 25.27067 25.30557 25.49981 26.80957 32.22948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.930278 -0.001237 0.284611 0.001164 -0.000111 -0.000026 2 Cl -0.001237 16.782155 -0.010532 0.000000 0.000000 -0.000000 3 Cl 0.284611 -0.010532 16.657025 0.000000 0.000000 -0.000000 4 Cl 0.001164 0.000000 0.000000 16.510558 0.407567 -0.052084 5 C -0.000111 0.000000 0.000000 0.407567 4.798039 0.866000 6 N -0.000026 -0.000000 -0.000000 -0.052084 0.866000 6.245597 7 C 0.000005 0.000035 -0.000007 -0.004237 -0.001930 -0.000186 8 C -0.000087 -0.000001 0.000013 0.002752 0.004606 -0.002163 9 C 0.000188 0.000015 -0.000322 -0.002476 -0.001219 -0.000478 10 C 0.001037 0.000557 -0.001742 0.000830 0.000160 0.000019 11 C 0.000953 -0.009811 0.000519 0.000058 -0.000067 0.000009 12 C -0.000076 0.000721 0.000084 0.000089 0.000035 -0.000018 13 H 0.000001 0.000000 -0.000000 0.000286 0.000083 0.000000 14 H -0.000003 -0.000000 0.000000 -0.000954 0.000261 0.002142 15 H 0.000047 0.000000 -0.000008 -0.000297 0.000157 0.000131 16 H 0.000402 0.000336 0.001658 0.000017 -0.000001 -0.000000 17 H 0.000023 0.008680 -0.000086 0.000001 -0.000000 0.000000 18 H -0.000008 0.000133 0.000000 -0.000092 0.000000 0.000000 19 Al 0.016740 0.478170 0.256655 -0.000002 0.000001 0.000000 20 Cl 0.267918 -0.010894 -0.044321 0.000032 -0.000003 -0.000000 21 Cl -0.001752 -0.014581 -0.016096 0.000000 0.000000 0.000000 22 Cl 0.483814 0.000001 -0.009682 -0.000531 0.001253 -0.000073 23 Cl 0.480356 -0.000009 -0.013589 -0.000005 -0.000001 -0.000000 7 8 9 10 11 12 1 Al 0.000005 -0.000087 0.000188 0.001037 0.000953 -0.000076 2 Cl 0.000035 -0.000001 0.000015 0.000557 -0.009811 0.000721 3 Cl -0.000007 0.000013 -0.000322 -0.001742 0.000519 0.000084 4 Cl -0.004237 0.002752 -0.002476 0.000830 0.000058 0.000089 5 C -0.001930 0.004606 -0.001219 0.000160 -0.000067 0.000035 6 N -0.000186 -0.002163 -0.000478 0.000019 0.000009 -0.000018 7 C 4.984182 0.408357 -0.037519 -0.042485 -0.029352 0.458188 8 C 0.408357 5.104362 0.409475 -0.006690 -0.061189 -0.024112 9 C -0.037519 0.409475 4.977142 0.417254 -0.026166 -0.026695 10 C -0.042485 -0.006690 0.417254 5.069508 0.393284 -0.024152 11 C -0.029352 -0.061189 -0.026166 0.393284 5.053631 0.446055 12 C 0.458188 -0.024112 -0.026695 -0.024152 0.446055 4.941211 13 H 0.449801 -0.043278 0.008172 -0.003208 0.009173 -0.040989 14 H -0.040149 0.449927 -0.043078 0.008298 -0.003251 0.007305 15 H 0.008224 -0.038505 0.446906 -0.043778 0.008588 -0.002926 16 H -0.002090 0.006988 -0.034785 0.440226 -0.036499 0.006296 17 H 0.004315 -0.001445 0.003210 -0.041302 0.430890 -0.027369 18 H -0.036190 0.007397 -0.002234 0.007723 -0.037109 0.440944 19 Al 0.000050 -0.000052 -0.000082 0.000237 0.001448 0.000343 20 Cl 0.000511 -0.000317 0.000526 -0.002252 -0.001664 0.000111 21 Cl 0.000000 0.000000 -0.000000 -0.000007 -0.000029 0.000001 22 Cl 0.000119 -0.001254 -0.000015 -0.004410 0.000466 0.000028 23 Cl 0.000000 -0.000001 0.000011 -0.000049 0.000013 -0.000001 13 14 15 16 17 18 1 Al 0.000001 -0.000003 0.000047 0.000402 0.000023 -0.000008 2 Cl 0.000000 -0.000000 0.000000 0.000336 0.008680 0.000133 3 Cl -0.000000 0.000000 -0.000008 0.001658 -0.000086 0.000000 4 Cl 0.000286 -0.000954 -0.000297 0.000017 0.000001 -0.000092 5 C 0.000083 0.000261 0.000157 -0.000001 -0.000000 0.000000 6 N 0.000000 0.002142 0.000131 -0.000000 0.000000 0.000000 7 C 0.449801 -0.040149 0.008224 -0.002090 0.004315 -0.036190 8 C -0.043278 0.449927 -0.038505 0.006988 -0.001445 0.007397 9 C 0.008172 -0.043078 0.446906 -0.034785 0.003210 -0.002234 10 C -0.003208 0.008298 -0.043778 0.440226 -0.041302 0.007723 11 C 0.009173 -0.003251 0.008588 -0.036499 0.430890 -0.037109 12 C -0.040989 0.007305 -0.002926 0.006296 -0.027369 0.440944 13 H 0.486771 -0.004093 -0.000108 0.000031 -0.000147 -0.004354 14 H -0.004093 0.476987 -0.004091 -0.000105 0.000039 -0.000114 15 H -0.000108 -0.004091 0.487801 -0.004013 -0.000133 0.000029 16 H 0.000031 -0.000105 -0.004013 0.484190 -0.003448 -0.000123 17 H -0.000147 0.000039 -0.000133 -0.003448 0.470060 -0.003830 18 H -0.004354 -0.000114 0.000029 -0.000123 -0.003830 0.487644 19 Al 0.000000 -0.000000 -0.000003 0.000415 -0.000722 0.000034 20 Cl 0.000006 -0.000002 0.000021 -0.000228 -0.000639 -0.000061 21 Cl -0.000000 -0.000000 -0.000000 0.000000 0.000030 -0.000000 22 Cl -0.000001 -0.000032 0.002361 0.000012 0.000021 0.000000 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016740 0.267918 -0.001752 0.483814 0.480356 2 Cl 0.478170 -0.010894 -0.014581 0.000001 -0.000009 3 Cl 0.256655 -0.044321 -0.016096 -0.009682 -0.013589 4 Cl -0.000002 0.000032 0.000000 -0.000531 -0.000005 5 C 0.000001 -0.000003 0.000000 0.001253 -0.000001 6 N 0.000000 -0.000000 0.000000 -0.000073 -0.000000 7 C 0.000050 0.000511 0.000000 0.000119 0.000000 8 C -0.000052 -0.000317 0.000000 -0.001254 -0.000001 9 C -0.000082 0.000526 -0.000000 -0.000015 0.000011 10 C 0.000237 -0.002252 -0.000007 -0.004410 -0.000049 11 C 0.001448 -0.001664 -0.000029 0.000466 0.000013 12 C 0.000343 0.000111 0.000001 0.000028 -0.000001 13 H 0.000000 0.000006 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000002 -0.000000 -0.000032 -0.000000 15 H -0.000003 0.000021 -0.000000 0.002361 0.000000 16 H 0.000415 -0.000228 0.000000 0.000012 -0.000002 17 H -0.000722 -0.000639 0.000030 0.000021 0.000000 18 H 0.000034 -0.000061 -0.000000 0.000000 -0.000000 19 Al 10.930488 0.295003 0.485066 -0.001177 -0.001297 20 Cl 0.295003 16.599494 -0.011931 -0.011895 -0.017782 21 Cl 0.485066 -0.011931 16.786539 -0.000007 -0.001055 22 Cl -0.001177 -0.011895 -0.000007 16.767888 -0.012433 23 Cl -0.001297 -0.017782 -0.001055 -0.012433 16.802533 Mulliken charges: 1 1 Al 0.535765 2 Cl -0.223739 3 Cl -0.104182 4 Cl 0.137323 5 C -0.074832 6 N -0.058869 7 C -0.119643 8 C -0.214785 9 C -0.087829 10 C -0.169058 11 C -0.139952 12 C -0.155074 13 H 0.141854 14 H 0.150912 15 H 0.139595 16 H 0.140721 17 H 0.161850 18 H 0.140212 19 Al 0.538685 20 Cl -0.061632 21 Cl -0.226178 22 Cl -0.214455 23 Cl -0.236690 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.535765 2 Cl -0.223739 3 Cl -0.104182 4 Cl 0.137323 5 C -0.074832 6 N -0.058869 7 C 0.022211 8 C -0.063873 9 C 0.051766 10 C -0.028336 11 C 0.021898 12 C -0.014862 19 Al 0.538685 20 Cl -0.061632 21 Cl -0.226178 22 Cl -0.214455 23 Cl -0.236690 Electronic spatial extent (au): = 9571.3041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6058 Y= 1.9686 Z= 1.7592 Tot= 3.0901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.0281 YY= -174.4453 ZZ= -148.9980 XY= -7.5121 XZ= -15.7728 YZ= 1.7094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5377 YY= -1.9548 ZZ= 23.4925 XY= -7.5121 XZ= -15.7728 YZ= 1.7094 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 141.8261 YYY= -8.6820 ZZZ= 12.8414 XYY= 18.9226 XXY= 64.4392 XXZ= 19.7918 XZZ= -0.9999 YZZ= -8.1703 YYZ= 22.6212 XYZ= 0.7059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9404.4353 YYYY= -3645.6585 ZZZZ= -1197.6656 XXXY= -438.4981 XXXZ= -270.5614 YYYX= 41.0297 YYYZ= 49.3854 ZZZX= -63.3874 ZZZY= 12.7885 XXYY= -2152.8449 XXZZ= -1480.8817 YYZZ= -779.7725 XXYZ= -1.4974 YYXZ= -86.6288 ZZXY= 23.5986 N-N= 2.418368356228D+03 E-N=-1.440933880100D+04 KE= 4.025025894506D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25506 LenP2D= 55829. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001657503 0.006683712 0.000320223 2 17 0.000791555 0.001979610 0.001110334 3 17 0.000030579 0.000305395 0.000623031 4 17 -0.010179851 -0.002491812 0.002536111 5 6 -0.035281929 -0.007819645 0.013675669 6 7 0.044570230 0.010479729 -0.016367142 7 6 -0.000461282 -0.000474780 -0.000128471 8 6 0.000428557 0.000109827 0.000168418 9 6 -0.000339891 0.000416707 -0.000588011 10 6 0.000552114 0.000581221 -0.000112349 11 6 -0.000500956 -0.000151036 0.000047517 12 6 0.000341952 -0.000092099 0.000398371 13 1 0.000441811 -0.000514442 0.000847972 14 1 0.000442818 0.000041577 -0.000020065 15 1 0.000441598 0.000394425 -0.000626987 16 1 -0.000425842 0.000422753 -0.000805300 17 1 -0.000211739 -0.000220380 0.000100844 18 1 -0.000229899 -0.000624316 0.000692961 19 13 -0.004831502 -0.001293371 -0.008732732 20 17 0.001324134 -0.004009332 0.009470042 21 17 0.002030660 -0.001049799 0.001819384 22 17 -0.001156689 0.000447445 -0.001001948 23 17 0.003881074 -0.003121388 -0.003427871 ------------------------------------------------------------------- Cartesian Forces: Max 0.044570230 RMS 0.007885372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 45 48 47 50 49 DE= 5.03D-04 DEPred=-2.53D-03 R=-1.98D-01 Trust test=-1.98D-01 RLast= 5.26D-01 DXMaxT set to 2.86D-01 ITU= -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 ITU= 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 ITU= 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00125 0.00044 0.00082 0.00107 0.00149 Eigenvalues --- 0.00171 0.00261 0.00405 0.00534 0.00678 Eigenvalues --- 0.01109 0.01308 0.01585 0.01588 0.02378 Eigenvalues --- 0.02676 0.02828 0.03058 0.03251 0.04612 Eigenvalues --- 0.05479 0.06107 0.06714 0.06784 0.06793 Eigenvalues --- 0.07053 0.07089 0.07105 0.07612 0.09372 Eigenvalues --- 0.09527 0.09557 0.10425 0.10568 0.12691 Eigenvalues --- 0.12759 0.16520 0.18242 0.20273 0.23616 Eigenvalues --- 0.26800 0.29747 0.29762 0.31064 0.33935 Eigenvalues --- 0.42411 0.43457 0.43566 0.58947 0.59120 Eigenvalues --- 0.64210 0.66039 0.67267 0.67320 0.76177 Eigenvalues --- 0.99234 1.07742 1.21601 1.21706 1.46730 Eigenvalues --- 1.57565 1.57618 2.90889 RFO step: Lambda=-1.98022986D-03 EMin=-1.25239754D-03 Quartic linear search produced a step of -0.59401. Maximum step size ( 0.286) exceeded in Quadratic search. -- Step size scaled by 0.316 B after Tr= -0.006418 0.007057 -0.004208 Rot= 1.000000 -0.000780 -0.000226 -0.000382 Ang= -0.10 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.54352 -0.00166 0.06843 -0.00248 0.05510 -3.48843 Y1 5.07610 0.00668 -0.02830 0.03231 0.01030 5.08640 Z1 -1.19195 0.00032 -0.05557 0.02910 -0.02118 -1.21313 X2 -7.51295 0.00079 -0.00785 0.07996 0.06731 -7.44564 Y2 -3.14839 0.00198 -0.02443 0.00236 -0.01794 -3.16633 Z2 -1.71500 0.00111 -0.01142 -0.03827 -0.05547 -1.77048 X3 -5.69177 0.00003 0.04464 -0.04268 -0.00865 -5.70042 Y3 2.96088 0.00031 -0.05001 0.08147 0.04073 3.00161 Z3 -4.20409 0.00062 -0.00191 -0.00574 -0.00461 -4.20870 X4 3.31592 -0.01018 -0.04144 -0.05858 -0.10618 3.20973 Y4 2.56807 -0.00249 0.02878 0.03272 0.06320 2.63127 Z4 4.94458 0.00254 0.09232 -0.02796 0.06279 5.00737 X5 6.10102 -0.03528 -0.03516 -0.04007 -0.08234 6.01868 Y5 3.22885 -0.00782 0.02536 -0.02516 0.00574 3.23459 Z5 3.93067 0.01368 0.03889 -0.05070 -0.01372 3.91696 X6 8.07538 0.04457 -0.02042 -0.02298 -0.05118 8.02421 Y6 3.73918 0.01048 0.00516 -0.07639 -0.06300 3.67618 Z6 3.29079 -0.01637 -0.02697 -0.08243 -0.11152 3.17927 X7 3.53477 -0.00046 -0.01844 0.01183 -0.00934 3.52543 Y7 -3.75302 -0.00047 0.01192 -0.01598 0.00289 -3.75013 Z7 1.78064 -0.00013 -0.01507 0.02957 0.00283 1.78346 X8 4.79670 0.00043 -0.02678 0.02587 -0.00562 4.79109 Y8 -2.13939 0.00011 0.02403 -0.03181 0.00271 -2.13668 Z8 0.14357 0.00017 -0.01206 0.02537 0.00358 0.14715 X9 3.55113 -0.00034 -0.03754 0.03868 -0.00528 3.54585 Y9 -1.14935 0.00042 0.03479 -0.03283 0.01473 -1.13462 Z9 -1.93812 -0.00059 -0.00084 0.01705 0.00861 -1.92951 X10 1.04773 0.00055 -0.03989 0.03706 -0.00898 1.03875 Y10 -1.78620 0.00058 0.03353 -0.01906 0.02603 -1.76018 Z10 -2.39593 -0.00011 0.00638 0.01293 0.01187 -2.38406 X11 -0.20891 -0.00050 -0.03144 0.02348 -0.01212 -0.22103 Y11 -3.40818 -0.00015 0.02300 -0.00524 0.02583 -3.38235 Z11 -0.76774 0.00005 0.00397 0.01646 0.01104 -0.75670 X12 1.03146 0.00034 -0.02117 0.01072 -0.01291 1.01855 Y12 -4.38663 -0.00009 0.01298 -0.00399 0.01474 -4.37189 Z12 1.32500 0.00040 -0.00597 0.02429 0.00682 1.33182 X13 4.50145 0.00044 -0.00905 0.00177 -0.00870 4.49276 Y13 -4.50960 -0.00051 0.00183 -0.01362 -0.00663 -4.51623 Z13 3.41261 0.00085 -0.02400 0.03653 -0.00077 3.41184 X14 6.74666 0.00044 -0.02455 0.02713 -0.00234 6.74432 Y14 -1.64099 0.00004 0.02511 -0.04256 -0.00602 -1.64702 Z14 0.50088 -0.00002 -0.01768 0.02849 0.00096 0.50184 X15 4.52601 0.00044 -0.04480 0.05071 -0.00205 4.52395 Y15 0.12791 0.00039 0.04514 -0.04636 0.01428 0.14219 Z15 -3.19925 -0.00063 0.00234 0.01334 0.00962 -3.18962 X16 0.07418 -0.00043 -0.04887 0.04671 -0.00964 0.06454 Y16 -1.00955 0.00042 0.04155 -0.01980 0.03510 -0.97445 Z16 -4.01508 -0.00081 0.01411 0.00704 0.01538 -3.99969 X17 -2.15864 -0.00021 -0.03387 0.02281 -0.01502 -2.17365 Y17 -3.90368 -0.00022 0.02313 0.00385 0.03411 -3.86958 Z17 -1.12658 0.00010 0.01139 0.01237 0.01449 -1.11209 X18 0.04332 -0.00023 -0.01482 0.00011 -0.01565 0.02767 Y18 -5.64096 -0.00062 0.00495 0.00742 0.01537 -5.62558 Z18 2.59866 0.00069 -0.00657 0.02684 0.00727 2.60593 X19 -7.51882 -0.00483 0.04711 -0.00559 0.03415 -7.48467 Y19 0.72727 -0.00129 -0.03644 -0.00316 -0.03681 0.69046 Z19 -0.94466 -0.00873 0.03124 -0.01458 0.01691 -0.92775 X20 -4.40821 0.00132 0.07975 -0.01729 0.05531 -4.35290 Y20 1.97583 -0.00401 -0.06778 -0.00452 -0.07105 1.90478 Z20 1.58332 0.00947 0.00053 0.00844 0.00969 1.59302 X21 -10.98762 0.00203 0.05494 -0.06019 -0.01360 -11.00122 Y21 2.49196 -0.00105 -0.00677 -0.06863 -0.07648 2.41548 Z21 -0.21764 0.00182 0.01029 0.03384 0.04867 -0.16897 X22 0.33148 -0.00116 0.05285 -0.01106 0.03046 0.36194 Y22 5.34347 0.00045 -0.06596 0.01614 -0.03952 5.30395 Z22 -1.82784 -0.00100 -0.06156 -0.01227 -0.06995 -1.89779 X23 -5.64678 0.00388 0.10839 0.03155 0.12725 -5.51953 Y23 8.23643 -0.00312 -0.06158 0.07058 0.01172 8.24816 Z23 0.03315 -0.00343 0.02815 0.00740 0.04670 0.07985 Item Value Threshold Converged? Maximum Force 0.044570 0.000450 NO RMS Force 0.007885 0.000300 NO Maximum Displacement 0.127252 0.001800 NO RMS Displacement 0.040057 0.001200 NO Predicted change in Energy=-1.652773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.845996 2.691609 -0.641959 2 17 0 -3.940061 -1.675551 -0.936896 3 17 0 -3.016534 1.588382 -2.227149 4 17 0 1.698519 1.392410 2.649789 5 6 0 3.184947 1.711670 2.072764 6 7 0 4.246228 1.945349 1.682395 7 6 0 1.865579 -1.984484 0.943769 8 6 0 2.535334 -1.130684 0.077868 9 6 0 1.876384 -0.600416 -1.021055 10 6 0 0.549683 -0.931446 -1.261593 11 6 0 -0.116964 -1.789862 -0.400427 12 6 0 0.538992 -2.313504 0.704768 13 1 0 2.377466 -2.389887 1.805469 14 1 0 3.568942 -0.871563 0.265563 15 1 0 2.393972 0.075242 -1.687876 16 1 0 0.034153 -0.515658 -2.116547 17 1 0 -1.150247 -2.047692 -0.588494 18 1 0 0.014645 -2.976929 1.378996 19 13 0 -3.960716 0.365373 -0.490946 20 17 0 -2.303453 1.007965 0.842988 21 17 0 -5.821594 1.278215 -0.089416 22 17 0 0.191530 2.806729 -1.004267 23 17 0 -2.920808 4.364736 0.042255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.852235 0.000000 3 Cl 2.258340 3.629175 0.000000 4 Cl 5.008702 7.353249 6.786358 0.000000 5 C 5.800033 8.443758 7.547372 1.626147 0.000000 6 N 6.563133 9.326678 8.255888 2.780722 1.154691 7 C 6.177067 6.110466 6.830455 3.787061 4.083738 8 C 5.858679 6.577033 6.597701 3.698789 3.532787 9 C 4.983699 5.915575 5.494192 4.180680 4.077964 10 C 4.387453 4.562557 4.472107 4.692444 5.004858 11 C 4.809519 3.862246 4.812167 4.767248 5.411101 12 C 5.705523 4.812896 6.038428 4.342972 5.007446 13 H 7.046214 6.924016 7.822012 3.934414 4.188823 14 H 6.545330 7.647054 7.458783 3.782670 3.175928 15 H 5.090839 6.614320 5.643934 4.586276 4.176835 16 H 3.999491 4.304800 3.707548 5.397110 5.695509 17 H 4.790396 2.836007 4.403322 5.516906 6.325267 18 H 6.299092 4.764100 6.560061 4.851955 5.702200 19 Al 3.147414 2.089179 2.324140 6.553316 7.710098 20 Cl 2.291068 3.612164 3.204858 4.407732 5.668340 21 Cl 4.255392 3.603210 3.540405 8.004272 9.272576 22 Cl 2.072687 6.096344 3.643005 4.198027 4.430329 23 Cl 2.103028 6.203441 3.587130 6.080471 6.960026 6 7 8 9 10 6 N 0.000000 7 C 4.653670 0.000000 8 C 3.868287 1.388283 0.000000 9 C 4.405193 2.403392 1.386734 0.000000 10 C 5.532400 2.775624 2.403468 1.388371 0.000000 11 C 6.109615 2.403167 2.774520 2.402789 1.386688 12 C 5.730373 1.387518 2.403632 2.775203 2.403492 13 H 4.722466 1.081161 2.143623 3.382680 3.856775 14 H 3.225077 2.144762 1.081998 2.143282 3.384038 15 H 4.276316 3.383375 2.142917 1.081232 2.143954 16 H 6.183049 3.857085 3.383729 2.145018 1.081480 17 H 7.086837 3.383346 3.855963 3.382634 2.142156 18 H 6.498243 2.144837 3.384587 3.856699 3.382747 19 Al 8.635604 6.444063 6.690321 5.940160 4.755979 20 Cl 6.669454 5.132810 5.345380 4.851040 4.041159 21 Cl 10.244287 8.414588 8.698794 7.978475 6.844689 22 Cl 4.939707 5.436267 4.708254 3.801007 3.764099 23 Cl 7.740148 8.002176 7.744055 6.985443 6.464818 11 12 13 14 15 11 C 0.000000 12 C 1.387781 0.000000 13 H 3.383517 2.144146 0.000000 14 H 3.856516 3.384182 2.469055 0.000000 15 H 3.382446 3.856398 4.275581 2.468384 0.000000 16 H 2.142779 3.383331 4.938225 4.277365 2.470156 17 H 1.081444 2.143995 4.277023 4.937959 4.275159 18 H 2.143081 1.081507 2.471724 4.278473 4.937880 19 Al 4.407683 5.371544 7.282687 7.667990 6.472935 20 Cl 3.762267 4.373872 5.863682 6.192824 5.416738 21 Cl 6.484800 7.347668 9.179877 9.640006 8.455634 22 Cl 4.646336 5.409095 6.299027 5.152593 3.574786 23 Cl 6.777654 7.550366 8.763878 8.341795 7.045566 16 17 18 19 20 16 H 0.000000 17 H 2.466754 0.000000 18 H 4.275168 2.468092 0.000000 19 Al 4.402019 3.705555 5.520069 0.000000 20 Cl 4.067516 3.565959 4.641149 2.222347 0.000000 21 Cl 6.451125 5.756059 7.370493 2.111249 3.649620 22 Cl 3.507163 5.053576 6.257949 4.844054 3.587875 23 Cl 6.100039 6.682212 8.018965 4.166607 3.505740 21 22 23 21 Cl 0.000000 22 Cl 6.271440 0.000000 23 Cl 4.237748 3.634452 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.949758 -1.606917 -0.582987 2 17 0 2.472628 2.945317 0.125679 3 17 0 2.334952 -0.200088 -1.679420 4 17 0 -3.453859 -1.093993 1.747715 5 6 0 -4.690171 -1.479995 0.764410 6 7 0 -5.577658 -1.764030 0.082500 7 6 0 -3.610864 2.441633 0.399929 8 6 0 -3.922320 1.644969 -0.693530 9 6 0 -2.942360 1.327268 -1.621848 10 6 0 -1.651907 1.814400 -1.463711 11 6 0 -1.342813 2.615926 -0.375170 12 6 0 -2.320656 2.926574 0.559311 13 1 0 -4.373335 2.680962 1.128124 14 1 0 -4.927607 1.264209 -0.816567 15 1 0 -3.181624 0.695669 -2.466181 16 1 0 -0.886337 1.564311 -2.185484 17 1 0 -0.337576 2.995428 -0.252703 18 1 0 -2.075239 3.545807 1.411354 19 13 0 2.639935 0.875845 0.357976 20 17 0 0.793447 -0.091605 1.128267 21 17 0 4.437685 0.105023 1.152520 22 17 0 -0.895654 -1.872863 -1.488391 23 17 0 2.019381 -3.241136 0.196732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2717148 0.1359310 0.1094790 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2417.3862119385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2417.3676491754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25543 LenP2D= 55949. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.17D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999962 0.003487 -0.001400 -0.007927 Ang= 1.01 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001211 -0.000409 0.002252 Ang= 0.30 deg. 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. Inv3: Mode=1 IEnd= 23620908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2083 1489. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2114 1455. Error on total polarization charges = 0.01972 SCF Done: E(RwB97XD) = -4031.90454160 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77532-101.74745-101.74213-101.69511-101.69483 Alpha occ. eigenvalues -- -101.69107-101.69106 -56.26949 -56.26740 -14.46307 Alpha occ. eigenvalues -- -10.39212 -10.28998 -10.28972 -10.28948 -10.28911 Alpha occ. eigenvalues -- -10.28891 -10.28836 -9.65900 -9.63516 -9.62938 Alpha occ. eigenvalues -- -9.58260 -9.58220 -9.57834 -9.57816 -7.40670 Alpha occ. eigenvalues -- -7.39620 -7.39618 -7.37710 -7.37632 -7.37355 Alpha occ. eigenvalues -- -7.37126 -7.37065 -7.36782 -7.32566 -7.32526 Alpha occ. eigenvalues -- -7.32196 -7.32175 -7.32156 -7.32140 -7.32139 Alpha occ. eigenvalues -- -7.32126 -7.31767 -7.31758 -7.31751 -7.31738 Alpha occ. eigenvalues -- -4.33578 -4.33407 -2.87665 -2.87507 -2.87492 Alpha occ. eigenvalues -- -2.87362 -2.87346 -2.87181 -1.06474 -1.00491 Alpha occ. eigenvalues -- -0.99054 -0.96376 -0.96294 -0.92790 -0.92491 Alpha occ. eigenvalues -- -0.91620 -0.91484 -0.85016 -0.84991 -0.70015 Alpha occ. eigenvalues -- -0.69993 -0.66176 -0.61980 -0.58233 -0.58172 Alpha occ. eigenvalues -- -0.55033 -0.53846 -0.52961 -0.52869 -0.52558 Alpha occ. eigenvalues -- -0.51302 -0.50987 -0.50731 -0.50559 -0.49046 Alpha occ. eigenvalues -- -0.48539 -0.48108 -0.47403 -0.46733 -0.46060 Alpha occ. eigenvalues -- -0.45311 -0.43796 -0.43533 -0.43153 -0.42694 Alpha occ. eigenvalues -- -0.42566 -0.42419 -0.42175 -0.41754 -0.41712 Alpha occ. eigenvalues -- -0.41554 -0.41377 -0.40997 -0.33702 -0.33631 Alpha virt. eigenvalues -- 0.03497 0.05060 0.05080 0.05331 0.05957 Alpha virt. eigenvalues -- 0.06854 0.07944 0.07986 0.08704 0.09896 Alpha virt. eigenvalues -- 0.10821 0.11764 0.12389 0.12638 0.14071 Alpha virt. eigenvalues -- 0.15396 0.16079 0.16544 0.17467 0.17868 Alpha virt. eigenvalues -- 0.18507 0.19028 0.19823 0.20129 0.21009 Alpha virt. eigenvalues -- 0.21137 0.21654 0.22172 0.23054 0.23395 Alpha virt. eigenvalues -- 0.24175 0.24946 0.25514 0.25790 0.27101 Alpha virt. eigenvalues -- 0.27176 0.27779 0.28935 0.29190 0.29411 Alpha virt. eigenvalues -- 0.29810 0.30241 0.30507 0.30819 0.31208 Alpha virt. eigenvalues -- 0.31421 0.32380 0.32726 0.33798 0.34394 Alpha virt. eigenvalues -- 0.34501 0.34648 0.36417 0.36805 0.37249 Alpha virt. eigenvalues -- 0.37763 0.38401 0.38785 0.39374 0.40250 Alpha virt. eigenvalues -- 0.40689 0.41041 0.41169 0.41588 0.41713 Alpha virt. eigenvalues -- 0.41949 0.42007 0.42626 0.42887 0.43715 Alpha virt. eigenvalues -- 0.44268 0.44920 0.45309 0.46393 0.47009 Alpha virt. eigenvalues -- 0.48282 0.48480 0.48748 0.49521 0.49630 Alpha virt. eigenvalues -- 0.49933 0.50247 0.50615 0.51199 0.51223 Alpha virt. eigenvalues -- 0.52068 0.52495 0.52822 0.53052 0.53614 Alpha virt. eigenvalues -- 0.54675 0.55010 0.55331 0.56053 0.56423 Alpha virt. eigenvalues -- 0.56979 0.57115 0.57413 0.58417 0.59028 Alpha virt. eigenvalues -- 0.59364 0.59596 0.59882 0.60208 0.61268 Alpha virt. eigenvalues -- 0.61766 0.62051 0.62780 0.63576 0.63627 Alpha virt. eigenvalues -- 0.63752 0.64606 0.65397 0.65820 0.66083 Alpha virt. eigenvalues -- 0.67029 0.67291 0.67984 0.68425 0.69667 Alpha virt. eigenvalues -- 0.70592 0.71373 0.71737 0.71939 0.72687 Alpha virt. eigenvalues -- 0.73164 0.75395 0.75799 0.76045 0.76579 Alpha virt. eigenvalues -- 0.77272 0.78589 0.78907 0.79807 0.80204 Alpha virt. eigenvalues -- 0.80753 0.81055 0.82221 0.83102 0.83318 Alpha virt. eigenvalues -- 0.83644 0.84785 0.85028 0.85554 0.86120 Alpha virt. eigenvalues -- 0.86981 0.87818 0.88256 0.88882 0.89404 Alpha virt. eigenvalues -- 0.90411 0.91409 0.93366 0.93636 0.95441 Alpha virt. eigenvalues -- 0.97026 0.97364 0.98378 1.00752 1.02336 Alpha virt. eigenvalues -- 1.04056 1.05215 1.05526 1.05982 1.06573 Alpha virt. eigenvalues -- 1.06696 1.08198 1.08817 1.09412 1.10259 Alpha virt. eigenvalues -- 1.10423 1.11010 1.12048 1.12587 1.13378 Alpha virt. eigenvalues -- 1.14685 1.14935 1.15506 1.15727 1.15968 Alpha virt. eigenvalues -- 1.16370 1.17427 1.17514 1.17845 1.18204 Alpha virt. eigenvalues -- 1.18423 1.19152 1.19392 1.21230 1.21615 Alpha virt. eigenvalues -- 1.22102 1.23823 1.24851 1.25879 1.25956 Alpha virt. eigenvalues -- 1.26753 1.28229 1.28464 1.29718 1.31689 Alpha virt. eigenvalues -- 1.32112 1.33781 1.34115 1.34686 1.35660 Alpha virt. eigenvalues -- 1.38087 1.38400 1.39363 1.42244 1.43400 Alpha virt. eigenvalues -- 1.43601 1.45034 1.45224 1.47182 1.48395 Alpha virt. eigenvalues -- 1.50589 1.55112 1.57300 1.57621 1.58080 Alpha virt. eigenvalues -- 1.59799 1.61096 1.64346 1.66718 1.67005 Alpha virt. eigenvalues -- 1.67563 1.68641 1.70473 1.71187 1.73426 Alpha virt. eigenvalues -- 1.76636 1.77302 1.80760 1.81990 1.82252 Alpha virt. eigenvalues -- 1.82412 1.82772 1.83068 1.83385 1.84600 Alpha virt. eigenvalues -- 1.84933 1.85510 1.85733 1.85843 1.86672 Alpha virt. eigenvalues -- 1.87319 1.87980 1.88127 1.88785 1.89242 Alpha virt. eigenvalues -- 1.89838 1.90017 1.90354 1.90689 1.91924 Alpha virt. eigenvalues -- 1.92741 1.94927 1.95118 1.95881 1.96025 Alpha virt. eigenvalues -- 1.96684 1.97373 1.98364 1.98955 1.99272 Alpha virt. eigenvalues -- 1.99935 2.00616 2.00771 2.01459 2.02200 Alpha virt. eigenvalues -- 2.02371 2.03986 2.04585 2.04966 2.05783 Alpha virt. eigenvalues -- 2.06377 2.06954 2.07936 2.09818 2.10138 Alpha virt. eigenvalues -- 2.10269 2.10594 2.11888 2.12433 2.12726 Alpha virt. eigenvalues -- 2.12876 2.13170 2.13521 2.13847 2.14173 Alpha virt. eigenvalues -- 2.14395 2.14583 2.15205 2.15883 2.16091 Alpha virt. eigenvalues -- 2.16548 2.16726 2.16785 2.16969 2.17249 Alpha virt. eigenvalues -- 2.17432 2.18147 2.19514 2.19710 2.21352 Alpha virt. eigenvalues -- 2.22461 2.24681 2.25288 2.26188 2.26710 Alpha virt. eigenvalues -- 2.27122 2.27515 2.28472 2.29411 2.29871 Alpha virt. eigenvalues -- 2.31002 2.31407 2.32012 2.32225 2.32630 Alpha virt. eigenvalues -- 2.33861 2.34234 2.34631 2.35113 2.35741 Alpha virt. eigenvalues -- 2.36098 2.36434 2.36974 2.37202 2.37977 Alpha virt. eigenvalues -- 2.38053 2.38587 2.39000 2.39075 2.40386 Alpha virt. eigenvalues -- 2.41150 2.41888 2.41988 2.43438 2.44969 Alpha virt. eigenvalues -- 2.45779 2.46374 2.46589 2.46907 2.47478 Alpha virt. eigenvalues -- 2.48250 2.49020 2.50679 2.52551 2.52833 Alpha virt. eigenvalues -- 2.53326 2.54644 2.55258 2.57164 2.59085 Alpha virt. eigenvalues -- 2.60279 2.60936 2.61508 2.66302 2.68335 Alpha virt. eigenvalues -- 2.69479 2.70143 2.70917 2.71302 2.71596 Alpha virt. eigenvalues -- 2.73300 2.74638 2.76311 2.78248 2.78672 Alpha virt. eigenvalues -- 2.78914 2.81508 2.82988 2.83747 2.84894 Alpha virt. eigenvalues -- 2.85382 2.86054 2.87951 2.88739 2.90906 Alpha virt. eigenvalues -- 2.91539 2.92171 2.93079 2.96044 2.96349 Alpha virt. eigenvalues -- 2.97905 2.99040 2.99695 3.00347 3.01699 Alpha virt. eigenvalues -- 3.02209 3.05421 3.05587 3.08268 3.11505 Alpha virt. eigenvalues -- 3.13007 3.13551 3.13748 3.14381 3.15146 Alpha virt. eigenvalues -- 3.15288 3.15529 3.16104 3.20447 3.22150 Alpha virt. eigenvalues -- 3.22552 3.23268 3.24435 3.27348 3.28109 Alpha virt. eigenvalues -- 3.29986 3.31075 3.31460 3.32314 3.34059 Alpha virt. eigenvalues -- 3.35712 3.38887 3.39438 3.39989 3.40305 Alpha virt. eigenvalues -- 3.40608 3.41086 3.42610 3.45026 3.49460 Alpha virt. eigenvalues -- 3.49638 3.50065 3.50992 3.53181 3.59765 Alpha virt. eigenvalues -- 3.60312 3.63810 3.64428 3.65692 3.69083 Alpha virt. eigenvalues -- 3.69688 3.70550 3.71500 3.77405 3.84781 Alpha virt. eigenvalues -- 3.85088 3.85701 3.86233 3.86817 3.86882 Alpha virt. eigenvalues -- 3.86969 3.87933 3.88350 3.89727 3.90776 Alpha virt. eigenvalues -- 3.91320 3.91546 3.92710 3.93948 3.95100 Alpha virt. eigenvalues -- 3.96529 3.97390 3.98369 3.98498 3.99896 Alpha virt. eigenvalues -- 4.03345 4.03434 4.03809 4.07238 4.08024 Alpha virt. eigenvalues -- 4.15920 4.18981 4.19888 4.23661 4.24665 Alpha virt. eigenvalues -- 4.25256 4.30131 4.32245 4.32992 4.33859 Alpha virt. eigenvalues -- 4.36214 4.36712 4.40573 4.40962 4.41416 Alpha virt. eigenvalues -- 4.41489 4.42164 4.47533 4.54928 4.55331 Alpha virt. eigenvalues -- 4.57787 4.58049 4.64424 4.67239 4.67657 Alpha virt. eigenvalues -- 4.68901 4.74498 4.74988 4.75872 4.76769 Alpha virt. eigenvalues -- 4.80086 4.85378 4.85864 4.86378 4.87154 Alpha virt. eigenvalues -- 4.87163 4.91506 4.97005 5.08377 5.08969 Alpha virt. eigenvalues -- 5.10637 5.11652 5.15437 5.22790 5.23666 Alpha virt. eigenvalues -- 5.31042 5.31922 5.33285 5.44845 5.46139 Alpha virt. eigenvalues -- 5.50780 5.54310 5.56413 5.63642 5.64107 Alpha virt. eigenvalues -- 5.65054 5.65355 5.68304 5.87943 5.88346 Alpha virt. eigenvalues -- 5.92112 5.93021 6.27145 6.27641 6.32943 Alpha virt. eigenvalues -- 6.90359 7.79371 7.86816 8.07775 8.09753 Alpha virt. eigenvalues -- 8.13207 8.13652 8.14195 8.14577 8.15500 Alpha virt. eigenvalues -- 8.16307 8.17017 8.17311 8.17628 8.18980 Alpha virt. eigenvalues -- 8.19335 8.20005 8.20297 8.21019 8.21987 Alpha virt. eigenvalues -- 8.23995 8.24555 8.25123 8.25748 8.27912 Alpha virt. eigenvalues -- 8.28696 8.30057 8.30587 8.30760 8.31487 Alpha virt. eigenvalues -- 8.32027 8.32889 8.33269 8.35202 8.35819 Alpha virt. eigenvalues -- 8.36229 8.44704 8.49463 9.42611 9.47180 Alpha virt. eigenvalues -- 9.49274 9.54788 9.57361 9.62366 10.79513 Alpha virt. eigenvalues -- 10.81789 10.83427 10.84473 10.84934 10.85230 Alpha virt. eigenvalues -- 10.86816 10.88383 10.88962 10.91239 10.93676 Alpha virt. eigenvalues -- 10.94387 11.03097 11.07780 11.08485 11.11645 Alpha virt. eigenvalues -- 11.20397 11.23241 11.26935 11.29421 11.43365 Alpha virt. eigenvalues -- 22.46642 22.63774 23.29241 23.29861 23.40043 Alpha virt. eigenvalues -- 23.40912 24.27101 24.99932 25.00316 25.03573 Alpha virt. eigenvalues -- 25.26623 25.30284 25.50653 26.59152 32.19661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928918 -0.001223 0.286084 0.001252 -0.000127 -0.000028 2 Cl -0.001223 16.779445 -0.010380 0.000000 0.000000 -0.000000 3 Cl 0.286084 -0.010380 16.669561 0.000000 0.000000 -0.000000 4 Cl 0.001252 0.000000 0.000000 16.504985 0.405095 -0.049360 5 C -0.000127 0.000000 0.000000 0.405095 4.782574 0.846982 6 N -0.000028 -0.000000 -0.000000 -0.049360 0.846982 6.303678 7 C 0.000014 0.000038 -0.000006 -0.002742 -0.001859 -0.000246 8 C -0.000085 -0.000001 0.000011 0.001255 0.004715 -0.002585 9 C 0.000113 0.000019 -0.000318 -0.001704 -0.000996 -0.000522 10 C 0.001075 0.000652 -0.001690 0.000533 0.000103 0.000024 11 C 0.000947 -0.010712 0.000475 0.000170 -0.000048 0.000012 12 C -0.000087 0.000775 0.000081 -0.000039 -0.000019 -0.000022 13 H 0.000001 0.000000 -0.000000 0.000213 0.000109 0.000005 14 H -0.000004 -0.000000 0.000000 -0.000742 -0.000152 0.002487 15 H 0.000039 0.000000 -0.000007 -0.000250 0.000192 0.000174 16 H 0.000393 0.000401 0.001643 0.000015 -0.000002 -0.000001 17 H 0.000031 0.008899 -0.000052 0.000003 -0.000000 0.000000 18 H -0.000008 0.000141 0.000000 -0.000090 0.000001 0.000000 19 Al 0.016498 0.478574 0.249401 -0.000005 0.000001 -0.000000 20 Cl 0.252065 -0.011303 -0.042622 -0.000000 -0.000004 -0.000000 21 Cl -0.001715 -0.014446 -0.015413 0.000000 0.000000 0.000000 22 Cl 0.487978 0.000002 -0.009903 -0.000532 0.001271 -0.000070 23 Cl 0.483472 -0.000008 -0.013367 -0.000006 -0.000002 -0.000000 7 8 9 10 11 12 1 Al 0.000014 -0.000085 0.000113 0.001075 0.000947 -0.000087 2 Cl 0.000038 -0.000001 0.000019 0.000652 -0.010712 0.000775 3 Cl -0.000006 0.000011 -0.000318 -0.001690 0.000475 0.000081 4 Cl -0.002742 0.001255 -0.001704 0.000533 0.000170 -0.000039 5 C -0.001859 0.004715 -0.000996 0.000103 -0.000048 -0.000019 6 N -0.000246 -0.002585 -0.000522 0.000024 0.000012 -0.000022 7 C 4.977572 0.413942 -0.040319 -0.041478 -0.030791 0.460488 8 C 0.413942 5.096661 0.413432 -0.007684 -0.061237 -0.024941 9 C -0.040319 0.413432 4.973655 0.418957 -0.027986 -0.025537 10 C -0.041478 -0.007684 0.418957 5.074371 0.390861 -0.023370 11 C -0.030791 -0.061237 -0.027986 0.390861 5.062539 0.446238 12 C 0.460488 -0.024941 -0.025537 -0.023370 0.446238 4.939716 13 H 0.449375 -0.043056 0.008162 -0.003207 0.009210 -0.041044 14 H -0.039495 0.449046 -0.043030 0.008274 -0.003215 0.007250 15 H 0.008125 -0.037827 0.446403 -0.043899 0.008556 -0.002913 16 H -0.002054 0.006935 -0.034632 0.439646 -0.036130 0.006226 17 H 0.004118 -0.001377 0.002913 -0.041740 0.430266 -0.026808 18 H -0.036123 0.007425 -0.002228 0.007755 -0.037093 0.440801 19 Al 0.000059 -0.000061 -0.000077 0.000218 0.001642 0.000319 20 Cl 0.000718 -0.000429 0.000741 -0.003237 -0.001076 -0.000357 21 Cl 0.000000 0.000000 -0.000000 -0.000009 -0.000029 0.000001 22 Cl 0.000114 -0.001265 -0.000339 -0.004497 0.000396 0.000047 23 Cl 0.000000 -0.000001 0.000012 -0.000053 0.000014 -0.000001 13 14 15 16 17 18 1 Al 0.000001 -0.000004 0.000039 0.000393 0.000031 -0.000008 2 Cl 0.000000 -0.000000 0.000000 0.000401 0.008899 0.000141 3 Cl -0.000000 0.000000 -0.000007 0.001643 -0.000052 0.000000 4 Cl 0.000213 -0.000742 -0.000250 0.000015 0.000003 -0.000090 5 C 0.000109 -0.000152 0.000192 -0.000002 -0.000000 0.000001 6 N 0.000005 0.002487 0.000174 -0.000001 0.000000 0.000000 7 C 0.449375 -0.039495 0.008125 -0.002054 0.004118 -0.036123 8 C -0.043056 0.449046 -0.037827 0.006935 -0.001377 0.007425 9 C 0.008162 -0.043030 0.446403 -0.034632 0.002913 -0.002228 10 C -0.003207 0.008274 -0.043899 0.439646 -0.041740 0.007755 11 C 0.009210 -0.003215 0.008556 -0.036130 0.430266 -0.037093 12 C -0.041044 0.007250 -0.002913 0.006226 -0.026808 0.440801 13 H 0.487315 -0.004081 -0.000108 0.000031 -0.000152 -0.004361 14 H -0.004081 0.477734 -0.004063 -0.000106 0.000040 -0.000116 15 H -0.000108 -0.004063 0.487204 -0.003970 -0.000132 0.000029 16 H 0.000031 -0.000106 -0.003970 0.483639 -0.003377 -0.000123 17 H -0.000152 0.000040 -0.000132 -0.003377 0.467350 -0.003785 18 H -0.004361 -0.000116 0.000029 -0.000123 -0.003785 0.487785 19 Al 0.000000 -0.000000 -0.000002 0.000455 -0.000939 0.000036 20 Cl 0.000008 -0.000003 0.000025 -0.000287 -0.000770 -0.000083 21 Cl -0.000000 -0.000000 -0.000000 0.000000 0.000033 -0.000000 22 Cl -0.000001 -0.000032 0.002432 -0.000053 0.000023 0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000003 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016498 0.252065 -0.001715 0.487978 0.483472 2 Cl 0.478574 -0.011303 -0.014446 0.000002 -0.000008 3 Cl 0.249401 -0.042622 -0.015413 -0.009903 -0.013367 4 Cl -0.000005 -0.000000 0.000000 -0.000532 -0.000006 5 C 0.000001 -0.000004 0.000000 0.001271 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000070 -0.000000 7 C 0.000059 0.000718 0.000000 0.000114 0.000000 8 C -0.000061 -0.000429 0.000000 -0.001265 -0.000001 9 C -0.000077 0.000741 -0.000000 -0.000339 0.000012 10 C 0.000218 -0.003237 -0.000009 -0.004497 -0.000053 11 C 0.001642 -0.001076 -0.000029 0.000396 0.000014 12 C 0.000319 -0.000357 0.000001 0.000047 -0.000001 13 H 0.000000 0.000008 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000003 -0.000000 -0.000032 -0.000000 15 H -0.000002 0.000025 -0.000000 0.002432 0.000001 16 H 0.000455 -0.000287 0.000000 -0.000053 -0.000003 17 H -0.000939 -0.000770 0.000033 0.000023 0.000000 18 H 0.000036 -0.000083 -0.000000 0.000000 -0.000000 19 Al 10.928525 0.299666 0.478138 -0.001229 -0.001123 20 Cl 0.299666 16.626483 -0.011377 -0.011392 -0.016542 21 Cl 0.478138 -0.011377 16.801877 -0.000006 -0.000726 22 Cl -0.001229 -0.011392 -0.000006 16.755532 -0.012817 23 Cl -0.001123 -0.016542 -0.000726 -0.012817 16.790614 Mulliken charges: 1 1 Al 0.544397 2 Cl -0.220874 3 Cl -0.113499 4 Cl 0.141950 5 C -0.037834 6 N -0.100528 7 C -0.119449 8 C -0.212873 9 C -0.086720 10 C -0.171606 11 C -0.143007 12 C -0.156804 13 H 0.141577 14 H 0.150207 15 H 0.139993 16 H 0.141354 17 H 0.165460 18 H 0.140036 19 Al 0.549903 20 Cl -0.080223 21 Cl -0.236329 22 Cl -0.205661 23 Cl -0.229467 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.544397 2 Cl -0.220874 3 Cl -0.113499 4 Cl 0.141950 5 C -0.037834 6 N -0.100528 7 C 0.022128 8 C -0.062667 9 C 0.053273 10 C -0.030251 11 C 0.022452 12 C -0.016768 19 Al 0.549903 20 Cl -0.080223 21 Cl -0.236329 22 Cl -0.205661 23 Cl -0.229467 Electronic spatial extent (au): = 9513.8582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5323 Y= 1.6606 Z= 1.7926 Tot= 2.8842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8231 YY= -173.5982 ZZ= -149.1995 XY= -7.0063 XZ= -16.1502 YZ= 1.8773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6162 YY= -1.3913 ZZ= 23.0074 XY= -7.0063 XZ= -16.1502 YZ= 1.8773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 135.1921 YYY= -11.0406 ZZZ= 13.1536 XYY= 17.2498 XXY= 57.7635 XXZ= 20.0965 XZZ= -1.5886 YZZ= -8.5870 YYZ= 22.7490 XYZ= 1.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9272.2608 YYYY= -3640.2377 ZZZZ= -1222.9421 XXXY= -406.0684 XXXZ= -278.2467 YYYX= 44.6691 YYYZ= 51.1762 ZZZX= -64.8413 ZZZY= 12.7227 XXYY= -2113.4990 XXZZ= -1472.5125 YYZZ= -783.3896 XXYZ= -3.7155 YYXZ= -86.3492 ZZXY= 23.1486 N-N= 2.417367649175D+03 E-N=-1.440718699198D+04 KE= 4.024803012160D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25543 LenP2D= 55949. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004939329 0.000993286 0.002351317 2 17 0.000388546 0.001511890 0.000914194 3 17 -0.000282501 -0.000236307 0.003773900 4 17 0.003170115 0.000943939 -0.001927449 5 6 0.006620786 0.001733822 -0.001360051 6 7 -0.010641223 -0.002580958 0.002999625 7 6 -0.000058229 -0.000178984 -0.000085095 8 6 0.000499789 -0.000001055 0.000416424 9 6 -0.000400966 0.000274137 -0.000539809 10 6 0.000391317 0.000293430 0.000028766 11 6 -0.000351688 -0.000132435 -0.000094447 12 6 0.000208548 -0.000131785 0.000352570 13 1 0.000324950 -0.000345285 0.000544216 14 1 0.000183049 -0.000070973 -0.000051100 15 1 0.000347358 0.000250108 -0.000447013 16 1 -0.000274615 0.000229408 -0.000506905 17 1 -0.000025930 -0.000136904 0.000059497 18 1 -0.000084665 -0.000354269 0.000343765 19 13 -0.006758783 0.002374751 -0.008108187 20 17 0.000729448 0.000150332 0.004455998 21 17 0.006646695 -0.002871297 0.000856418 22 17 0.001752274 0.000508005 -0.001285401 23 17 0.002555054 -0.002222859 -0.002691233 ------------------------------------------------------------------- Cartesian Forces: Max 0.010641223 RMS 0.002577212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 50 49 51 DE= -7.39D-04 DEPred=-1.65D-03 R= 4.47D-01 Trust test= 4.47D-01 RLast= 4.10D-01 DXMaxT set to 2.86D-01 ITU= 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 ITU= 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 ITU= 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00102 0.00068 0.00088 0.00122 0.00167 Eigenvalues --- 0.00194 0.00234 0.00358 0.00449 0.00574 Eigenvalues --- 0.01092 0.01453 0.01585 0.01588 0.02391 Eigenvalues --- 0.02686 0.02979 0.03070 0.03251 0.04611 Eigenvalues --- 0.05526 0.06114 0.06717 0.06784 0.06793 Eigenvalues --- 0.07054 0.07089 0.07105 0.07616 0.09422 Eigenvalues --- 0.09527 0.09557 0.10465 0.10680 0.12692 Eigenvalues --- 0.12758 0.16526 0.18242 0.20308 0.23988 Eigenvalues --- 0.26827 0.29747 0.29762 0.31062 0.33939 Eigenvalues --- 0.42431 0.43459 0.43566 0.58937 0.59483 Eigenvalues --- 0.64175 0.66056 0.67267 0.67320 0.76181 Eigenvalues --- 0.99234 1.07742 1.21603 1.21706 1.46730 Eigenvalues --- 1.57565 1.57618 2.91337 RFO step: Lambda=-2.27055144D-03 EMin=-1.01967644D-03 Quartic linear search produced a step of 0.42273. Maximum step size ( 0.286) exceeded in Quadratic search. -- Step size scaled by 0.279 B after Tr= -0.012140 0.006347 0.000811 Rot= 0.999999 -0.000103 0.000696 0.000745 Ang= -0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.48843 -0.00494 -0.02541 -0.01270 -0.04099 -3.52942 Y1 5.08640 0.00099 0.02450 0.00761 0.04394 5.13034 Z1 -1.21313 0.00235 0.03060 0.01903 0.04659 -1.16654 X2 -7.44564 0.00039 0.03404 -0.03011 -0.01039 -7.45602 Y2 -3.16633 0.00151 0.00980 0.02277 0.05038 -3.11596 Z2 -1.77048 0.00091 -0.01533 0.00962 -0.01590 -1.78638 X3 -5.70042 -0.00028 -0.03543 0.01587 -0.02134 -5.72177 Y3 3.00161 -0.00024 0.05281 -0.01294 0.05559 3.05720 Z3 -4.20870 0.00377 -0.00059 0.03506 0.02795 -4.18075 X4 3.20973 0.00317 -0.01539 -0.01977 -0.05033 3.15941 Y4 2.63127 0.00094 0.00623 -0.02148 -0.01465 2.61663 Z4 5.00737 -0.00193 -0.03916 -0.00305 -0.03645 4.97093 X5 6.01868 0.00662 -0.00978 -0.01280 -0.03540 5.98327 Y5 3.23459 0.00173 -0.01562 -0.02962 -0.04863 3.18596 Z5 3.91696 -0.00136 -0.03347 0.01072 -0.01294 3.90402 X6 8.02421 -0.01064 -0.00710 -0.00332 -0.02161 8.00260 Y6 3.67618 -0.00258 -0.03030 -0.04420 -0.08075 3.59543 Z6 3.17927 0.00300 -0.02795 0.00318 -0.01205 3.16721 X7 3.52543 -0.00006 0.00917 0.07251 0.06145 3.58688 Y7 -3.75013 -0.00018 -0.00726 -0.00335 -0.01000 -3.76013 Z7 1.78346 -0.00009 0.01192 -0.00937 0.00761 1.79107 X8 4.79109 0.00050 0.01668 0.04337 0.04453 4.83562 Y8 -2.13668 -0.00000 -0.01596 0.01239 -0.00448 -2.14116 Z8 0.14715 0.00042 0.01010 -0.02492 -0.00771 0.13944 X9 3.54585 -0.00040 0.02449 0.01277 0.02610 3.57195 Y9 -1.13462 0.00027 -0.01853 -0.00198 -0.01910 -1.15373 Z9 -1.92951 -0.00054 0.00424 -0.01982 -0.01002 -1.93953 X10 1.03875 0.00039 0.02459 0.01073 0.02381 1.06256 Y10 -1.76018 0.00029 -0.01286 -0.03017 -0.03779 -1.79797 Z10 -2.38406 0.00003 0.00048 0.00272 0.00514 -2.37893 X11 -0.22103 -0.00035 0.01725 0.03906 0.04008 -0.18095 Y11 -3.38235 -0.00013 -0.00545 -0.04495 -0.04365 -3.42600 Z11 -0.75670 -0.00009 0.00184 0.01917 0.02088 -0.73581 X12 1.01855 0.00021 0.00961 0.07049 0.05950 1.07805 Y12 -4.37189 -0.00013 -0.00301 -0.03235 -0.03092 -4.40281 Z12 1.33182 0.00035 0.00713 0.01251 0.02107 1.35289 X13 4.49276 0.00032 0.00277 0.09686 0.07599 4.56875 Y13 -4.51623 -0.00035 -0.00411 0.00662 0.00132 -4.51491 Z13 3.41184 0.00054 0.01675 -0.01403 0.00899 3.42083 X14 6.74432 0.00018 0.01648 0.04497 0.04621 6.79053 Y14 -1.64702 -0.00007 -0.02042 0.03428 0.00997 -1.63704 Z14 0.50184 -0.00005 0.01299 -0.04222 -0.01928 0.48256 X15 4.52395 0.00035 0.03102 -0.00866 0.01488 4.53883 Y15 0.14219 0.00025 -0.02609 0.00755 -0.01831 0.12388 Z15 -3.18962 -0.00045 0.00240 -0.03383 -0.02426 -3.21388 X16 0.06454 -0.00027 0.03071 -0.01343 0.00916 0.07370 Y16 -0.97445 0.00023 -0.01473 -0.04251 -0.05020 -1.02465 Z16 -3.99969 -0.00051 -0.00354 0.00624 0.00341 -3.99628 X17 -2.17365 -0.00003 0.01775 0.03733 0.03858 -2.13507 Y17 -3.86958 -0.00014 -0.00205 -0.06677 -0.05908 -3.92866 Z17 -1.11209 0.00006 -0.00198 0.03633 0.03139 -1.08070 X18 0.02767 -0.00008 0.00393 0.09389 0.07356 0.10124 Y18 -5.62558 -0.00035 0.00297 -0.04616 -0.03757 -5.66315 Z18 2.60593 0.00034 0.00775 0.02444 0.03200 2.63793 X19 -7.48467 -0.00676 -0.01909 -0.02987 -0.05867 -7.54334 Y19 0.69046 0.00237 0.01037 0.02489 0.05303 0.74348 Z19 -0.92775 -0.00811 -0.01508 -0.01144 -0.03605 -0.96380 X20 -4.35290 0.00073 -0.03337 -0.07759 -0.12247 -4.47537 Y20 1.90478 0.00015 0.01820 0.02113 0.05199 1.95677 Z20 1.59302 0.00446 0.00372 0.03684 0.03556 1.62858 X21 -11.00122 0.00665 -0.04484 0.00644 -0.04663 -11.04784 Y21 2.41548 -0.00287 -0.02751 0.04374 0.03907 2.45455 Z21 -0.16897 0.00086 0.01325 -0.04069 -0.04149 -0.21046 X22 0.36194 0.00175 -0.02473 -0.02495 -0.05124 0.31070 Y22 5.30395 0.00051 0.03024 0.01892 0.05542 5.35937 Z22 -1.89779 -0.00129 0.01424 0.00761 0.02421 -1.87358 X23 -5.51953 0.00256 -0.02334 -0.03167 -0.05478 -5.57431 Y23 8.24816 -0.00222 0.04878 0.03101 0.09443 8.34258 Z23 0.07985 -0.00269 -0.00030 -0.04314 -0.04866 0.03119 Item Value Threshold Converged? Maximum Force 0.010641 0.000450 NO RMS Force 0.002577 0.000300 NO Maximum Displacement 0.122470 0.001800 NO RMS Displacement 0.042494 0.001200 NO Predicted change in Energy=-6.425021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.867688 2.714860 -0.617305 2 17 0 -3.945558 -1.648893 -0.945309 3 17 0 -3.027829 1.617798 -2.212357 4 17 0 1.671887 1.384659 2.630502 5 6 0 3.166212 1.685935 2.065917 6 7 0 4.234794 1.902619 1.676016 7 6 0 1.898095 -1.989778 0.947793 8 6 0 2.558898 -1.133055 0.073789 9 6 0 1.890193 -0.610525 -1.026356 10 6 0 0.562282 -0.951445 -1.258874 11 6 0 -0.095754 -1.812962 -0.389376 12 6 0 0.570479 -2.329867 0.715919 13 1 0 2.417679 -2.389186 1.810227 14 1 0 3.593395 -0.866285 0.255360 15 1 0 2.401846 0.065554 -1.700714 16 1 0 0.039001 -0.542221 -2.114742 17 1 0 -1.129831 -2.078957 -0.571881 18 1 0 0.053571 -2.996808 1.395930 19 13 0 -3.991763 0.393433 -0.510023 20 17 0 -2.368262 1.035476 0.861807 21 17 0 -5.846267 1.298891 -0.111372 22 17 0 0.164416 2.836054 -0.991458 23 17 0 -2.949796 4.414704 0.016506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.844324 0.000000 3 Cl 2.256915 3.622003 0.000000 4 Cl 4.984604 7.317415 6.752405 0.000000 5 C 5.796423 8.412244 7.528241 1.625586 0.000000 6 N 6.569577 9.295308 8.242952 2.783490 1.157947 7 C 6.226096 6.152099 6.875018 3.777499 4.045885 8 C 5.905821 6.603984 6.633640 3.696276 3.504870 9 C 5.034599 5.927965 5.528017 4.171454 4.057599 10 C 4.445015 4.572241 4.516529 4.670744 4.979002 11 C 4.867533 3.893196 4.867282 4.740148 5.376911 12 C 5.759464 4.859835 6.091525 4.321624 4.968601 13 H 7.092853 6.973650 7.867061 3.933314 4.151180 14 H 6.588594 7.673976 7.490054 3.794765 3.158232 15 H 5.140186 6.618120 5.670327 4.586100 4.171019 16 H 4.060340 4.297559 3.752420 5.375550 5.676446 17 H 4.850483 2.872755 4.467612 5.486486 6.291930 18 H 6.353543 4.826108 6.618863 4.831187 5.662641 19 Al 3.148369 2.088709 2.307851 6.551516 7.716388 20 Cl 2.293180 3.599913 3.197594 4.424141 5.701174 21 Cl 4.253238 3.605215 3.529792 8.002992 9.279826 22 Cl 2.069813 6.083484 3.628384 4.183015 4.436337 23 Cl 2.112378 6.219634 3.577234 6.113437 7.003700 6 7 8 9 10 6 N 0.000000 7 C 4.597959 0.000000 8 C 3.819827 1.390870 0.000000 9 C 4.372169 2.408249 1.389432 0.000000 10 C 5.499691 2.780631 2.407373 1.390553 0.000000 11 C 6.068363 2.407222 2.779204 2.407402 1.389694 12 C 5.680047 1.389960 2.408008 2.780882 2.408303 13 H 4.662565 1.083184 2.147795 3.389406 3.863803 14 H 3.177497 2.148428 1.083660 2.146883 3.389366 15 H 4.258733 3.390095 2.147135 1.083343 2.147907 16 H 6.160501 3.864036 3.389489 2.148526 1.083420 17 H 7.048773 3.389056 3.862427 3.388715 2.146273 18 H 6.447128 2.148768 3.390914 3.864582 3.389732 19 Al 8.644805 6.518845 6.751456 5.989319 4.807162 20 Cl 6.709338 5.230808 5.440625 4.940538 4.127133 21 Cl 10.256073 8.480113 8.751882 8.020965 6.888416 22 Cl 4.955269 5.482243 4.756271 3.854664 3.817716 23 Cl 7.789921 8.086206 7.818351 7.054501 6.538871 11 12 13 14 15 11 C 0.000000 12 C 1.390228 0.000000 13 H 3.389341 2.147830 0.000000 14 H 3.862862 3.390016 2.473691 0.000000 15 H 3.389165 3.864203 4.284006 2.472719 0.000000 16 H 2.147052 3.389807 4.947198 4.284404 2.474641 17 H 1.083225 2.147659 4.284333 4.946086 4.283216 18 H 2.147349 1.083706 2.475853 4.286068 4.947895 19 Al 4.479020 5.452830 7.362572 7.727051 6.511796 20 Cl 3.852707 4.470237 5.960960 6.286957 5.501017 21 Cl 6.544411 7.418014 9.251338 9.691734 8.489906 22 Cl 4.695055 5.455893 6.342693 5.198054 3.631088 23 Cl 6.862515 7.640076 8.849866 8.411851 7.106618 16 17 18 19 20 16 H 0.000000 17 H 2.471466 0.000000 18 H 4.283694 2.472888 0.000000 19 Al 4.438201 3.782485 5.611695 0.000000 20 Cl 4.140518 3.645390 4.733908 2.220336 0.000000 21 Cl 6.483793 5.819510 7.452052 2.101895 3.621185 22 Cl 3.562336 5.099848 6.303506 4.844791 3.618166 23 Cl 6.168163 6.769498 8.115019 4.187308 3.531557 21 22 23 21 Cl 0.000000 22 Cl 6.266238 0.000000 23 Cl 4.256077 3.634067 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 0.976223 -1.604111 -0.556355 2 17 0 2.417231 2.972693 0.109860 3 17 0 2.330121 -0.181493 -1.668462 4 17 0 -3.421578 -1.125273 1.740675 5 6 0 -4.665601 -1.517601 0.770615 6 7 0 -5.558502 -1.801200 0.090070 7 6 0 -3.700878 2.393672 0.395864 8 6 0 -3.989138 1.590050 -0.702142 9 6 0 -2.996463 1.296650 -1.628983 10 6 0 -1.716420 1.814156 -1.463705 11 6 0 -1.430364 2.622778 -0.370292 12 6 0 -2.421161 2.910242 0.561600 13 1 0 -4.473156 2.614143 1.122683 14 1 0 -4.986282 1.185674 -0.830603 15 1 0 -3.218420 0.661567 -2.478121 16 1 0 -0.940843 1.583575 -2.184198 17 1 0 -0.433275 3.026467 -0.242914 18 1 0 -2.194281 3.536178 1.416672 19 13 0 2.646513 0.909456 0.340493 20 17 0 0.839840 -0.088409 1.159082 21 17 0 4.451217 0.176365 1.130167 22 17 0 -0.856393 -1.905423 -1.470058 23 17 0 2.097230 -3.238363 0.174880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709241 0.1351485 0.1086402 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2412.5866667159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2412.5683459473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25494 LenP2D= 55782. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.40D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999971 0.001243 -0.001276 -0.007437 Ang= 0.88 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23924928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2821. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1148 670. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2821. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2126 1462. Error on total polarization charges = 0.01978 SCF Done: E(RwB97XD) = -4031.90495549 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77549-101.74736-101.74248-101.69572-101.69425 Alpha occ. eigenvalues -- -101.69099-101.69055 -56.26819 -56.26749 -14.46380 Alpha occ. eigenvalues -- -10.39295 -10.29100 -10.29077 -10.29053 -10.29017 Alpha occ. eigenvalues -- -10.28994 -10.28946 -9.65917 -9.63509 -9.62988 Alpha occ. eigenvalues -- -9.58323 -9.58165 -9.57826 -9.57768 -7.40686 Alpha occ. eigenvalues -- -7.39637 -7.39635 -7.37702 -7.37625 -7.37349 Alpha occ. eigenvalues -- -7.37176 -7.37113 -7.36832 -7.32629 -7.32469 Alpha occ. eigenvalues -- -7.32258 -7.32237 -7.32132 -7.32100 -7.32084 Alpha occ. eigenvalues -- -7.32076 -7.31760 -7.31748 -7.31702 -7.31692 Alpha occ. eigenvalues -- -4.33473 -4.33411 -2.87557 -2.87494 -2.87413 Alpha occ. eigenvalues -- -2.87344 -2.87248 -2.87194 -1.06429 -1.00432 Alpha occ. eigenvalues -- -0.99109 -0.96435 -0.96179 -0.92808 -0.92493 Alpha occ. eigenvalues -- -0.91572 -0.91491 -0.84942 -0.84933 -0.69963 Alpha occ. eigenvalues -- -0.69949 -0.66206 -0.61878 -0.58262 -0.58217 Alpha occ. eigenvalues -- -0.55033 -0.53781 -0.52950 -0.52864 -0.52620 Alpha occ. eigenvalues -- -0.51255 -0.50949 -0.50736 -0.50590 -0.49060 Alpha occ. eigenvalues -- -0.48529 -0.48103 -0.47408 -0.46650 -0.46110 Alpha occ. eigenvalues -- -0.45313 -0.43756 -0.43530 -0.43171 -0.42694 Alpha occ. eigenvalues -- -0.42581 -0.42448 -0.42162 -0.41714 -0.41658 Alpha occ. eigenvalues -- -0.41530 -0.41340 -0.41028 -0.33678 -0.33617 Alpha virt. eigenvalues -- 0.03566 0.05023 0.05074 0.05446 0.05950 Alpha virt. eigenvalues -- 0.06869 0.07854 0.07887 0.08868 0.09831 Alpha virt. eigenvalues -- 0.10947 0.11649 0.12387 0.12597 0.14066 Alpha virt. eigenvalues -- 0.15369 0.16073 0.16492 0.17461 0.17851 Alpha virt. eigenvalues -- 0.18518 0.18976 0.19782 0.20061 0.20938 Alpha virt. eigenvalues -- 0.21126 0.21621 0.22059 0.23020 0.23398 Alpha virt. eigenvalues -- 0.24137 0.24971 0.25504 0.25743 0.27044 Alpha virt. eigenvalues -- 0.27162 0.27717 0.28920 0.29127 0.29443 Alpha virt. eigenvalues -- 0.29841 0.30182 0.30528 0.30826 0.31145 Alpha virt. eigenvalues -- 0.31378 0.32351 0.32664 0.33681 0.34314 Alpha virt. eigenvalues -- 0.34524 0.34630 0.36425 0.36707 0.37118 Alpha virt. eigenvalues -- 0.37855 0.38446 0.38784 0.39396 0.40248 Alpha virt. eigenvalues -- 0.40591 0.40976 0.41170 0.41523 0.41539 Alpha virt. eigenvalues -- 0.41891 0.41955 0.42544 0.42845 0.43595 Alpha virt. eigenvalues -- 0.44117 0.44802 0.45223 0.46283 0.47076 Alpha virt. eigenvalues -- 0.48317 0.48478 0.48608 0.49464 0.49574 Alpha virt. eigenvalues -- 0.49888 0.50242 0.50660 0.51131 0.51243 Alpha virt. eigenvalues -- 0.51915 0.52546 0.52785 0.52824 0.53570 Alpha virt. eigenvalues -- 0.54653 0.54898 0.55346 0.55923 0.56340 Alpha virt. eigenvalues -- 0.56870 0.57011 0.57351 0.58315 0.58877 Alpha virt. eigenvalues -- 0.59215 0.59601 0.59841 0.60212 0.61184 Alpha virt. eigenvalues -- 0.61594 0.61871 0.62568 0.63450 0.63513 Alpha virt. eigenvalues -- 0.63832 0.64593 0.65418 0.65813 0.66139 Alpha virt. eigenvalues -- 0.66666 0.67132 0.67802 0.68345 0.69622 Alpha virt. eigenvalues -- 0.70503 0.71311 0.71717 0.71768 0.72658 Alpha virt. eigenvalues -- 0.73140 0.75228 0.75630 0.75942 0.76305 Alpha virt. eigenvalues -- 0.77069 0.78330 0.78675 0.79790 0.80305 Alpha virt. eigenvalues -- 0.80707 0.80911 0.82087 0.83139 0.83349 Alpha virt. eigenvalues -- 0.83593 0.84576 0.84931 0.85418 0.86134 Alpha virt. eigenvalues -- 0.86903 0.87687 0.88183 0.88760 0.89257 Alpha virt. eigenvalues -- 0.90172 0.91168 0.93316 0.93702 0.95293 Alpha virt. eigenvalues -- 0.96930 0.97263 0.98426 1.00406 1.02459 Alpha virt. eigenvalues -- 1.03982 1.05108 1.05530 1.06046 1.06540 Alpha virt. eigenvalues -- 1.06732 1.08304 1.08781 1.09567 1.10233 Alpha virt. eigenvalues -- 1.10459 1.11123 1.12239 1.12425 1.13398 Alpha virt. eigenvalues -- 1.14649 1.14723 1.15285 1.15497 1.15824 Alpha virt. eigenvalues -- 1.16172 1.17309 1.17392 1.17706 1.17970 Alpha virt. eigenvalues -- 1.18268 1.18981 1.19487 1.21097 1.21506 Alpha virt. eigenvalues -- 1.21760 1.23599 1.24753 1.25715 1.25848 Alpha virt. eigenvalues -- 1.26685 1.28142 1.28352 1.29522 1.31485 Alpha virt. eigenvalues -- 1.32091 1.33736 1.33987 1.34516 1.35435 Alpha virt. eigenvalues -- 1.37786 1.38114 1.39041 1.41921 1.43124 Alpha virt. eigenvalues -- 1.43298 1.44814 1.45102 1.47040 1.48042 Alpha virt. eigenvalues -- 1.50704 1.54948 1.57296 1.57351 1.58125 Alpha virt. eigenvalues -- 1.59516 1.61079 1.64233 1.66539 1.67308 Alpha virt. eigenvalues -- 1.67622 1.68616 1.70371 1.71329 1.73301 Alpha virt. eigenvalues -- 1.76529 1.77173 1.80756 1.81945 1.82232 Alpha virt. eigenvalues -- 1.82409 1.82766 1.83007 1.83342 1.84594 Alpha virt. eigenvalues -- 1.84884 1.85409 1.85701 1.85790 1.86506 Alpha virt. eigenvalues -- 1.87312 1.87902 1.88108 1.88638 1.88996 Alpha virt. eigenvalues -- 1.89740 1.89855 1.90242 1.90443 1.91610 Alpha virt. eigenvalues -- 1.92235 1.94946 1.95039 1.95856 1.95910 Alpha virt. eigenvalues -- 1.96674 1.97410 1.98348 1.98745 1.99069 Alpha virt. eigenvalues -- 1.99868 2.00433 2.00743 2.01405 2.02012 Alpha virt. eigenvalues -- 2.02263 2.03781 2.04351 2.05022 2.05732 Alpha virt. eigenvalues -- 2.06122 2.07075 2.07659 2.09764 2.10050 Alpha virt. eigenvalues -- 2.10196 2.10476 2.11871 2.12327 2.12669 Alpha virt. eigenvalues -- 2.12767 2.13023 2.13522 2.13833 2.14132 Alpha virt. eigenvalues -- 2.14265 2.14707 2.14998 2.15774 2.16042 Alpha virt. eigenvalues -- 2.16531 2.16629 2.16740 2.16953 2.17170 Alpha virt. eigenvalues -- 2.17356 2.18114 2.18990 2.19777 2.20964 Alpha virt. eigenvalues -- 2.22514 2.24817 2.25331 2.26144 2.26694 Alpha virt. eigenvalues -- 2.27203 2.27669 2.28355 2.29574 2.30297 Alpha virt. eigenvalues -- 2.31011 2.31428 2.32163 2.32375 2.32660 Alpha virt. eigenvalues -- 2.33758 2.34307 2.34586 2.35166 2.35636 Alpha virt. eigenvalues -- 2.35987 2.36240 2.36905 2.37148 2.37731 Alpha virt. eigenvalues -- 2.37869 2.38366 2.38816 2.38980 2.40164 Alpha virt. eigenvalues -- 2.40356 2.41694 2.41818 2.43400 2.44892 Alpha virt. eigenvalues -- 2.45474 2.46006 2.46180 2.46764 2.47190 Alpha virt. eigenvalues -- 2.48311 2.49018 2.50304 2.52744 2.52957 Alpha virt. eigenvalues -- 2.53253 2.54764 2.55190 2.57535 2.58664 Alpha virt. eigenvalues -- 2.60323 2.60871 2.61718 2.66034 2.68539 Alpha virt. eigenvalues -- 2.69320 2.70170 2.70942 2.71273 2.71821 Alpha virt. eigenvalues -- 2.73112 2.74371 2.75913 2.78153 2.78452 Alpha virt. eigenvalues -- 2.78728 2.80935 2.82939 2.83792 2.84878 Alpha virt. eigenvalues -- 2.85281 2.86134 2.87901 2.88578 2.90771 Alpha virt. eigenvalues -- 2.91344 2.91912 2.92836 2.96319 2.96651 Alpha virt. eigenvalues -- 2.97822 2.98882 2.99536 3.00082 3.01592 Alpha virt. eigenvalues -- 3.02202 3.05192 3.05367 3.08473 3.11340 Alpha virt. eigenvalues -- 3.12806 3.13181 3.13324 3.14075 3.14844 Alpha virt. eigenvalues -- 3.14998 3.15221 3.15921 3.20446 3.22170 Alpha virt. eigenvalues -- 3.22530 3.23138 3.24208 3.26924 3.27649 Alpha virt. eigenvalues -- 3.29843 3.30998 3.31556 3.32202 3.34406 Alpha virt. eigenvalues -- 3.35301 3.38927 3.39553 3.39869 3.40105 Alpha virt. eigenvalues -- 3.40534 3.40989 3.42410 3.44630 3.49317 Alpha virt. eigenvalues -- 3.49512 3.49921 3.50717 3.52879 3.59264 Alpha virt. eigenvalues -- 3.59787 3.63248 3.64049 3.65316 3.68532 Alpha virt. eigenvalues -- 3.69302 3.70440 3.71508 3.77081 3.84298 Alpha virt. eigenvalues -- 3.84581 3.85370 3.85910 3.86255 3.86337 Alpha virt. eigenvalues -- 3.86561 3.88240 3.88487 3.89173 3.90587 Alpha virt. eigenvalues -- 3.91248 3.91527 3.93310 3.93495 3.95045 Alpha virt. eigenvalues -- 3.96282 3.97035 3.97961 3.99318 3.99743 Alpha virt. eigenvalues -- 4.03000 4.03346 4.03610 4.06789 4.07536 Alpha virt. eigenvalues -- 4.15594 4.18530 4.19370 4.23193 4.24217 Alpha virt. eigenvalues -- 4.24827 4.29761 4.31863 4.32584 4.33318 Alpha virt. eigenvalues -- 4.35528 4.35990 4.40234 4.40481 4.40633 Alpha virt. eigenvalues -- 4.40950 4.41628 4.46778 4.54586 4.55036 Alpha virt. eigenvalues -- 4.57098 4.57379 4.63953 4.67027 4.67381 Alpha virt. eigenvalues -- 4.68706 4.74000 4.74521 4.75353 4.76308 Alpha virt. eigenvalues -- 4.79782 4.84565 4.85175 4.85732 4.86594 Alpha virt. eigenvalues -- 4.86682 4.90578 4.96060 5.07569 5.08228 Alpha virt. eigenvalues -- 5.10450 5.11543 5.14658 5.21945 5.22772 Alpha virt. eigenvalues -- 5.30008 5.30921 5.32683 5.43817 5.45095 Alpha virt. eigenvalues -- 5.50399 5.53161 5.55504 5.63044 5.63358 Alpha virt. eigenvalues -- 5.64104 5.64912 5.68387 5.86763 5.87106 Alpha virt. eigenvalues -- 5.91105 5.91939 6.25710 6.26106 6.32077 Alpha virt. eigenvalues -- 6.89172 7.79819 7.86910 8.07785 8.09716 Alpha virt. eigenvalues -- 8.13174 8.13599 8.14173 8.14576 8.15425 Alpha virt. eigenvalues -- 8.16295 8.16786 8.17212 8.17528 8.18810 Alpha virt. eigenvalues -- 8.19233 8.19880 8.20282 8.20984 8.21992 Alpha virt. eigenvalues -- 8.23921 8.24563 8.25014 8.25749 8.27852 Alpha virt. eigenvalues -- 8.28716 8.30061 8.30497 8.30871 8.31455 Alpha virt. eigenvalues -- 8.31867 8.32799 8.33161 8.35254 8.35790 Alpha virt. eigenvalues -- 8.36200 8.44604 8.49665 9.42666 9.47275 Alpha virt. eigenvalues -- 9.49148 9.54880 9.57044 9.62359 10.79445 Alpha virt. eigenvalues -- 10.81801 10.83387 10.84478 10.84913 10.85248 Alpha virt. eigenvalues -- 10.86904 10.88124 10.88858 10.91033 10.93619 Alpha virt. eigenvalues -- 10.94286 11.03427 11.07687 11.08768 11.11805 Alpha virt. eigenvalues -- 11.20557 11.23105 11.27216 11.29479 11.43428 Alpha virt. eigenvalues -- 22.46571 22.63263 23.27490 23.28245 23.37991 Alpha virt. eigenvalues -- 23.38816 24.24406 24.99729 24.99919 25.03427 Alpha virt. eigenvalues -- 25.26192 25.29984 25.49513 26.59278 32.19349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928524 -0.001281 0.284554 0.001261 -0.000130 -0.000028 2 Cl -0.001281 16.780933 -0.010558 0.000000 0.000000 -0.000000 3 Cl 0.284554 -0.010558 16.660454 0.000000 0.000000 -0.000000 4 Cl 0.001261 0.000000 0.000000 16.504231 0.405294 -0.049284 5 C -0.000130 0.000000 0.000000 0.405294 4.779286 0.844496 6 N -0.000028 -0.000000 -0.000000 -0.049284 0.844496 6.312210 7 C -0.000018 0.000032 -0.000006 -0.002136 -0.001830 -0.000304 8 C -0.000064 -0.000001 0.000010 0.000595 0.004937 -0.002854 9 C 0.000155 0.000020 -0.000303 -0.001563 -0.000910 -0.000541 10 C 0.001050 0.000637 -0.001584 0.000444 0.000067 0.000025 11 C 0.000811 -0.009760 0.000472 0.000351 -0.000031 0.000013 12 C -0.000039 0.000610 0.000074 -0.000364 -0.000084 -0.000024 13 H 0.000001 0.000000 -0.000000 0.000185 0.000148 0.000012 14 H -0.000003 -0.000000 0.000000 -0.000646 -0.000473 0.002674 15 H 0.000042 0.000000 -0.000007 -0.000248 0.000203 0.000180 16 H 0.000375 0.000423 0.001567 0.000013 -0.000002 -0.000001 17 H 0.000027 0.008620 -0.000055 0.000004 -0.000000 0.000000 18 H -0.000007 0.000106 0.000000 -0.000105 0.000000 0.000000 19 Al 0.016013 0.478724 0.255479 -0.000003 0.000001 -0.000000 20 Cl 0.252570 -0.011619 -0.043150 0.000012 -0.000003 -0.000000 21 Cl -0.001576 -0.014220 -0.015673 0.000000 0.000000 0.000000 22 Cl 0.489362 0.000002 -0.010244 -0.000573 0.001268 -0.000070 23 Cl 0.479520 -0.000007 -0.013806 -0.000005 -0.000002 -0.000000 7 8 9 10 11 12 1 Al -0.000018 -0.000064 0.000155 0.001050 0.000811 -0.000039 2 Cl 0.000032 -0.000001 0.000020 0.000637 -0.009760 0.000610 3 Cl -0.000006 0.000010 -0.000303 -0.001584 0.000472 0.000074 4 Cl -0.002136 0.000595 -0.001563 0.000444 0.000351 -0.000364 5 C -0.001830 0.004937 -0.000910 0.000067 -0.000031 -0.000084 6 N -0.000304 -0.002854 -0.000541 0.000025 0.000013 -0.000024 7 C 4.974948 0.418217 -0.043006 -0.038153 -0.033843 0.463524 8 C 0.418217 5.093587 0.416744 -0.011943 -0.057596 -0.028491 9 C -0.043006 0.416744 4.969014 0.425410 -0.030357 -0.023515 10 C -0.038153 -0.011943 0.425410 5.058682 0.400950 -0.027643 11 C -0.033843 -0.057596 -0.030357 0.400950 5.042378 0.452427 12 C 0.463524 -0.028491 -0.023515 -0.027643 0.452427 4.935877 13 H 0.448223 -0.042482 0.007890 -0.003039 0.008938 -0.040455 14 H -0.038932 0.447553 -0.042020 0.007942 -0.003053 0.006995 15 H 0.007944 -0.037869 0.445435 -0.043042 0.008384 -0.002808 16 H -0.002053 0.006989 -0.035146 0.439686 -0.036353 0.006315 17 H 0.004373 -0.001433 0.003164 -0.041423 0.429984 -0.026593 18 H -0.036022 0.007263 -0.002148 0.007518 -0.036495 0.439810 19 Al 0.000035 -0.000044 -0.000092 0.000341 0.001226 0.000354 20 Cl 0.000332 -0.000215 0.000344 -0.001528 -0.002282 0.000531 21 Cl 0.000000 0.000000 -0.000000 -0.000007 -0.000026 0.000001 22 Cl 0.000119 -0.001225 0.000056 -0.004281 0.000485 0.000004 23 Cl 0.000000 -0.000000 0.000010 -0.000044 0.000011 -0.000001 13 14 15 16 17 18 1 Al 0.000001 -0.000003 0.000042 0.000375 0.000027 -0.000007 2 Cl 0.000000 -0.000000 0.000000 0.000423 0.008620 0.000106 3 Cl -0.000000 0.000000 -0.000007 0.001567 -0.000055 0.000000 4 Cl 0.000185 -0.000646 -0.000248 0.000013 0.000004 -0.000105 5 C 0.000148 -0.000473 0.000203 -0.000002 -0.000000 0.000000 6 N 0.000012 0.002674 0.000180 -0.000001 0.000000 0.000000 7 C 0.448223 -0.038932 0.007944 -0.002053 0.004373 -0.036022 8 C -0.042482 0.447553 -0.037869 0.006989 -0.001433 0.007263 9 C 0.007890 -0.042020 0.445435 -0.035146 0.003164 -0.002148 10 C -0.003039 0.007942 -0.043042 0.439686 -0.041423 0.007518 11 C 0.008938 -0.003053 0.008384 -0.036353 0.429984 -0.036495 12 C -0.040455 0.006995 -0.002808 0.006315 -0.026593 0.439810 13 H 0.487378 -0.003991 -0.000110 0.000031 -0.000151 -0.004289 14 H -0.003991 0.477517 -0.003997 -0.000108 0.000038 -0.000117 15 H -0.000110 -0.003997 0.488015 -0.003995 -0.000128 0.000029 16 H 0.000031 -0.000108 -0.003995 0.485649 -0.003537 -0.000122 17 H -0.000151 0.000038 -0.000128 -0.003537 0.470971 -0.003741 18 H -0.004289 -0.000117 0.000029 -0.000122 -0.003741 0.487979 19 Al 0.000000 -0.000000 -0.000003 0.000436 -0.000783 0.000029 20 Cl 0.000004 -0.000002 0.000017 -0.000210 -0.000507 -0.000047 21 Cl -0.000000 -0.000000 -0.000000 0.000000 0.000029 -0.000000 22 Cl -0.000001 -0.000029 0.002229 0.000111 0.000024 0.000000 23 Cl 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016013 0.252570 -0.001576 0.489362 0.479520 2 Cl 0.478724 -0.011619 -0.014220 0.000002 -0.000007 3 Cl 0.255479 -0.043150 -0.015673 -0.010244 -0.013806 4 Cl -0.000003 0.000012 0.000000 -0.000573 -0.000005 5 C 0.000001 -0.000003 0.000000 0.001268 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000070 -0.000000 7 C 0.000035 0.000332 0.000000 0.000119 0.000000 8 C -0.000044 -0.000215 0.000000 -0.001225 -0.000000 9 C -0.000092 0.000344 -0.000000 0.000056 0.000010 10 C 0.000341 -0.001528 -0.000007 -0.004281 -0.000044 11 C 0.001226 -0.002282 -0.000026 0.000485 0.000011 12 C 0.000354 0.000531 0.000001 0.000004 -0.000001 13 H 0.000000 0.000004 -0.000000 -0.000001 0.000000 14 H -0.000000 -0.000002 -0.000000 -0.000029 -0.000000 15 H -0.000003 0.000017 -0.000000 0.002229 0.000000 16 H 0.000436 -0.000210 0.000000 0.000111 -0.000001 17 H -0.000783 -0.000507 0.000029 0.000024 0.000000 18 H 0.000029 -0.000047 -0.000000 0.000000 -0.000000 19 Al 10.928608 0.298929 0.481717 -0.001236 -0.001288 20 Cl 0.298929 16.626610 -0.012104 -0.010504 -0.015588 21 Cl 0.481717 -0.012104 16.794496 -0.000006 -0.000648 22 Cl -0.001236 -0.010504 -0.000006 16.750419 -0.012961 23 Cl -0.001288 -0.015588 -0.000648 -0.012961 16.801171 Mulliken charges: 1 1 Al 0.548881 2 Cl -0.222661 3 Cl -0.107225 4 Cl 0.142536 5 C -0.032234 6 N -0.106505 7 C -0.121445 8 C -0.211678 9 C -0.088639 10 C -0.170066 11 C -0.136633 12 C -0.156505 13 H 0.141708 14 H 0.150650 15 H 0.139729 16 H 0.139936 17 H 0.161119 18 H 0.140358 19 Al 0.541556 20 Cl -0.081588 21 Cl -0.231983 22 Cl -0.202951 23 Cl -0.236360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.548881 2 Cl -0.222661 3 Cl -0.107225 4 Cl 0.142536 5 C -0.032234 6 N -0.106505 7 C 0.020264 8 C -0.061028 9 C 0.051089 10 C -0.030130 11 C 0.024486 12 C -0.016147 19 Al 0.541556 20 Cl -0.081588 21 Cl -0.231983 22 Cl -0.202951 23 Cl -0.236360 Electronic spatial extent (au): = 9573.3232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5143 Y= 1.6828 Z= 1.8138 Tot= 2.9008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8344 YY= -174.0441 ZZ= -149.1559 XY= -6.7320 XZ= -15.9373 YZ= 1.5489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4896 YY= -1.6993 ZZ= 23.1889 XY= -6.7320 XZ= -15.9373 YZ= 1.5489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 135.7756 YYY= -9.5788 ZZZ= 12.9564 XYY= 17.3460 XXY= 58.2572 XXZ= 19.8710 XZZ= -1.1694 YZZ= -8.5266 YYZ= 23.1889 XYZ= 0.5858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9327.8126 YYYY= -3665.8087 ZZZZ= -1213.0133 XXXY= -404.3057 XXXZ= -274.1482 YYYX= 45.9838 YYYZ= 49.3188 ZZZX= -63.5140 ZZZY= 12.4882 XXYY= -2140.5207 XXZZ= -1482.3571 YYZZ= -785.4877 XXYZ= -1.0271 YYXZ= -86.9337 ZZXY= 24.5837 N-N= 2.412568345947D+03 E-N=-1.439752545015D+04 KE= 4.024746886499D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25494 LenP2D= 55782. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007349537 0.003101100 0.003228686 2 17 0.000249151 0.001189000 0.000666968 3 17 -0.000181455 -0.000241423 0.001658784 4 17 0.003070274 0.000982751 -0.001632753 5 6 0.013528018 0.002707600 -0.004398400 6 7 -0.017422880 -0.003564744 0.005779929 7 6 -0.000425659 0.000291789 -0.001036689 8 6 -0.000631922 -0.000387279 0.000199098 9 6 -0.000732412 -0.000422267 0.000300475 10 6 0.000490718 -0.000241352 0.001037450 11 6 0.000718446 0.000365029 -0.000018925 12 6 0.000604254 0.000565468 -0.000279581 13 1 -0.000302079 0.000194203 -0.000621991 14 1 -0.000989744 -0.000334901 -0.000205721 15 1 -0.000388363 -0.000606634 0.000518961 16 1 0.000316790 -0.000261980 0.000615988 17 1 0.001050690 0.000245373 0.000256844 18 1 0.000619899 0.000638597 -0.000633358 19 13 -0.005261506 0.000887967 -0.007584342 20 17 0.002668115 0.001406794 0.004649613 21 17 0.003787588 -0.001866702 0.001078373 22 17 0.002600281 0.000030329 -0.000834919 23 17 0.003981334 -0.004678716 -0.002744492 ------------------------------------------------------------------- Cartesian Forces: Max 0.017422880 RMS 0.003511070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 50 51 52 DE= -4.14D-04 DEPred=-6.43D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 4.8157D-01 1.0590D+00 Trust test= 6.44D-01 RLast= 3.53D-01 DXMaxT set to 4.82D-01 ITU= 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 ITU= 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 ITU= 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00507 0.00056 0.00090 0.00119 0.00163 Eigenvalues --- 0.00180 0.00292 0.00349 0.00424 0.00642 Eigenvalues --- 0.01063 0.01498 0.01585 0.01588 0.02393 Eigenvalues --- 0.02705 0.02964 0.03106 0.03251 0.04611 Eigenvalues --- 0.05567 0.06124 0.06721 0.06784 0.06793 Eigenvalues --- 0.07054 0.07088 0.07105 0.07620 0.09422 Eigenvalues --- 0.09527 0.09557 0.10462 0.10770 0.12692 Eigenvalues --- 0.12758 0.16590 0.18242 0.20339 0.24344 Eigenvalues --- 0.26820 0.29747 0.29762 0.31060 0.33935 Eigenvalues --- 0.42415 0.43449 0.43563 0.58909 0.59712 Eigenvalues --- 0.64140 0.66065 0.67267 0.67320 0.76143 Eigenvalues --- 0.99232 1.07742 1.21600 1.21705 1.46730 Eigenvalues --- 1.57565 1.57618 2.91749 RFO step: Lambda=-6.34406638D-03 EMin=-5.07223439D-03 Quartic linear search produced a step of 0.19619. Maximum step size ( 0.482) exceeded in Quadratic search. -- Step size scaled by 0.476 B after Tr= -0.007660 0.008934 -0.011333 Rot= 0.999999 -0.001246 0.000188 0.000032 Ang= -0.14 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.52942 -0.00735 -0.00804 -0.04612 -0.06103 -3.59045 Y1 5.13034 0.00310 0.00862 0.05232 0.07308 5.20342 Z1 -1.16654 0.00323 0.00914 -0.04241 -0.03302 -1.19955 X2 -7.45602 0.00025 -0.00204 0.11239 0.10319 -7.35284 Y2 -3.11596 0.00119 0.00988 0.02467 0.04855 -3.06740 Z2 -1.78638 0.00067 -0.00312 -0.04755 -0.07244 -1.85882 X3 -5.72177 -0.00018 -0.00419 -0.10558 -0.11564 -5.83740 Y3 3.05720 -0.00024 0.01091 0.10974 0.14046 3.19765 Z3 -4.18075 0.00166 0.00548 -0.04388 -0.04399 -4.22474 X4 3.15941 0.00307 -0.00987 -0.12241 -0.14161 3.01780 Y4 2.61663 0.00098 -0.00287 0.01234 0.00605 2.62267 Z4 4.97093 -0.00163 -0.00715 -0.08856 -0.09938 4.87155 X5 5.98327 0.01353 -0.00695 -0.10701 -0.12286 5.86042 Y5 3.18596 0.00271 -0.00954 -0.06371 -0.07421 3.11175 Z5 3.90402 -0.00440 -0.00254 -0.08931 -0.09323 3.81079 X6 8.00260 -0.01742 -0.00424 -0.12946 -0.14231 7.86029 Y6 3.59543 -0.00356 -0.01584 -0.05617 -0.07142 3.52401 Z6 3.16721 0.00578 -0.00237 -0.02916 -0.03113 3.13608 X7 3.58688 -0.00043 0.01206 0.05595 0.05941 3.64629 Y7 -3.76013 0.00029 -0.00196 -0.02551 -0.02331 -3.78345 Z7 1.79107 -0.00104 0.00149 0.03274 0.01483 1.80590 X8 4.83562 -0.00063 0.00874 0.04464 0.04551 4.88113 Y8 -2.14116 -0.00039 -0.00088 -0.03435 -0.02699 -2.16816 Z8 0.13944 0.00020 -0.00151 0.01847 0.00204 0.14148 X9 3.57195 -0.00073 0.00512 0.02721 0.02531 3.59726 Y9 -1.15373 -0.00042 -0.00375 -0.03137 -0.02166 -1.17538 Z9 -1.93953 0.00030 -0.00197 0.03123 0.01633 -1.92320 X10 1.06256 0.00049 0.00467 0.02118 0.01895 1.08151 Y10 -1.79797 -0.00024 -0.00741 -0.02070 -0.01347 -1.81144 Z10 -2.37893 0.00104 0.00101 0.05889 0.04443 -2.33450 X11 -0.18095 0.00072 0.00786 0.03412 0.03435 -0.14660 Y11 -3.42600 0.00037 -0.00856 -0.01583 -0.01380 -3.43980 Z11 -0.73581 -0.00002 0.00410 0.07123 0.05535 -0.68047 X12 1.07805 0.00060 0.01167 0.05116 0.05436 1.13241 Y12 -4.40281 0.00057 -0.00607 -0.01746 -0.01818 -4.42099 Z12 1.35289 -0.00028 0.00413 0.05856 0.04076 1.39365 X13 4.56875 -0.00030 0.01491 0.06856 0.07422 4.64297 Y13 -4.51491 0.00019 0.00026 -0.02578 -0.02546 -4.54037 Z13 3.42083 -0.00062 0.00176 0.02396 0.00482 3.42565 X14 6.79053 -0.00099 0.00907 0.04816 0.04928 6.83981 Y14 -1.63704 -0.00033 0.00196 -0.04053 -0.03127 -1.66831 Z14 0.48256 -0.00021 -0.00378 -0.00150 -0.01821 0.46435 X15 4.53883 -0.00039 0.00292 0.01877 0.01524 4.55407 Y15 0.12388 -0.00061 -0.00359 -0.03710 -0.02408 0.09980 Z15 -3.21388 0.00052 -0.00476 0.02015 0.00600 -3.20789 X16 0.07370 0.00032 0.00180 0.00614 0.00169 0.07539 Y16 -1.02465 -0.00026 -0.00985 -0.01654 -0.00768 -1.03233 Z16 -3.99628 0.00062 0.00067 0.07001 0.05677 -3.93951 X17 -2.13507 0.00105 0.00757 0.03092 0.03094 -2.10413 Y17 -3.92866 0.00025 -0.01159 -0.01103 -0.01109 -3.93975 Z17 -1.08070 0.00026 0.00616 0.09063 0.07482 -1.00588 X18 0.10124 0.00062 0.01443 0.06062 0.06600 0.16724 Y18 -5.66315 0.00064 -0.00737 -0.01281 -0.01800 -5.68115 Z18 2.63793 -0.00063 0.00628 0.06831 0.04915 2.68708 X19 -7.54334 -0.00526 -0.01151 0.00164 -0.01710 -7.56044 Y19 0.74348 0.00089 0.01040 0.01964 0.04193 0.78541 Z19 -0.96380 -0.00758 -0.00707 -0.02078 -0.04010 -1.00390 X20 -4.47537 0.00267 -0.02403 0.05181 0.01965 -4.45572 Y20 1.95677 0.00141 0.01020 0.07716 0.09258 2.04935 Z20 1.62858 0.00465 0.00698 -0.02988 -0.03083 1.59775 X21 -11.04784 0.00379 -0.00915 -0.05811 -0.07470 -11.12254 Y21 2.45455 -0.00187 0.00767 -0.07725 -0.05948 2.39507 Z21 -0.21046 0.00108 -0.00814 0.03882 0.02111 -0.18936 X22 0.31070 0.00260 -0.01005 -0.00971 -0.02635 0.28435 Y22 5.35937 0.00003 0.01087 -0.00882 0.01573 5.37510 Z22 -1.87358 -0.00083 0.00475 -0.05221 -0.04532 -1.91890 X23 -5.57431 0.00398 -0.01075 0.12143 0.10351 -5.47080 Y23 8.34258 -0.00468 0.01853 -0.00573 0.02170 8.36428 Z23 0.03119 -0.00274 -0.00955 0.12337 0.12124 0.15243 Item Value Threshold Converged? Maximum Force 0.017423 0.000450 NO RMS Force 0.003511 0.000300 NO Maximum Displacement 0.142314 0.001800 NO RMS Displacement 0.060100 0.001200 NO Predicted change in Energy=-2.231476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.899985 2.753534 -0.634777 2 17 0 -3.890955 -1.623199 -0.983644 3 17 0 -3.089021 1.692125 -2.235635 4 17 0 1.596950 1.387859 2.577913 5 6 0 3.101199 1.646666 2.016581 6 7 0 4.159484 1.864828 1.659543 7 6 0 1.929534 -2.002113 0.955640 8 6 0 2.582983 -1.147339 0.074869 9 6 0 1.903587 -0.621985 -1.017713 10 6 0 0.572310 -0.958574 -1.235363 11 6 0 -0.077578 -1.820263 -0.360088 12 6 0 0.599243 -2.339488 0.737490 13 1 0 2.456955 -2.402659 1.812776 14 1 0 3.619474 -0.882831 0.245723 15 1 0 2.409908 0.052809 -1.697541 16 1 0 0.039896 -0.546283 -2.084700 17 1 0 -1.113457 -2.084824 -0.532286 18 1 0 0.088498 -3.006334 1.421940 19 13 0 -4.000814 0.415623 -0.531242 20 17 0 -2.357865 1.084468 0.845493 21 17 0 -5.885796 1.267414 -0.100203 22 17 0 0.150472 2.844380 -1.015440 23 17 0 -2.895022 4.426188 0.080665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.820939 0.000000 3 Cl 2.259013 3.633450 0.000000 4 Cl 4.941153 7.201962 6.724667 0.000000 5 C 5.767729 8.281521 7.510142 1.626296 0.000000 6 N 6.539945 9.163097 8.230618 2.763600 1.137998 7 C 6.309582 6.146746 7.001252 3.772836 3.976429 8 C 5.984765 6.577140 6.750749 3.696582 3.441694 9 C 5.099797 5.880502 5.636007 4.130620 3.973411 10 C 4.500299 4.519494 4.629481 4.593115 4.874187 11 C 4.931149 3.869044 4.992328 4.661323 5.269988 12 C 5.836791 4.861816 6.220665 4.275008 4.877016 13 H 7.180513 6.980221 7.994669 3.961448 4.105316 14 H 6.668047 7.646308 7.602068 3.832198 3.130959 15 H 5.196014 6.558928 5.763256 4.552226 4.100362 16 H 4.093190 4.221808 3.850113 5.282545 5.567864 17 H 4.902942 2.851547 4.590164 5.392510 6.179326 18 H 6.431192 4.851386 6.749075 4.787549 5.574977 19 Al 3.144841 2.091299 2.316416 6.476653 7.644963 20 Cl 2.277418 3.609372 3.224467 4.328266 5.611497 21 Cl 4.287307 3.621533 3.544347 7.948477 9.240708 22 Cl 2.087471 6.024401 3.648409 4.138349 4.397097 23 Cl 2.073578 6.222517 3.588590 5.970385 6.886812 6 7 8 9 10 6 N 0.000000 7 C 4.519004 0.000000 8 C 3.750960 1.390466 0.000000 9 C 4.294300 2.408226 1.389716 0.000000 10 C 5.405544 2.780562 2.407311 1.390310 0.000000 11 C 5.967537 2.406805 2.778597 2.406939 1.389593 12 C 5.585855 1.389635 2.407387 2.780623 2.408277 13 H 4.597122 1.083186 2.147564 3.389496 3.863731 14 H 3.136898 2.147714 1.083267 2.146760 3.388888 15 H 4.196956 3.390109 2.147497 1.083455 2.147853 16 H 6.066616 3.864433 3.390029 2.148846 1.083892 17 H 6.943182 3.388297 3.861500 3.387933 2.145825 18 H 6.352763 2.148326 3.390121 3.864139 3.389492 19 Al 8.572643 6.574594 6.793865 6.014585 4.826765 20 Cl 6.614188 5.284024 5.476021 4.954139 4.133994 21 Cl 10.215736 8.537212 8.808059 8.067598 6.924647 22 Cl 4.918052 5.526185 4.799969 3.884470 3.832594 23 Cl 7.669386 8.084861 7.814907 7.051038 6.538347 11 12 13 14 15 11 C 0.000000 12 C 1.390093 0.000000 13 H 3.388861 2.147399 0.000000 14 H 3.861862 3.389023 2.473253 0.000000 15 H 3.388918 3.864061 4.284140 2.472801 0.000000 16 H 2.147350 3.390164 4.947588 4.284567 2.475028 17 H 1.082908 2.147213 4.283477 4.944766 4.282686 18 H 2.147084 1.083520 2.475230 4.284920 4.947571 19 Al 4.518878 5.510067 7.425625 7.769069 6.526044 20 Cl 3.884662 4.525443 6.023138 6.321279 5.501182 21 Cl 6.583060 7.467744 9.312916 9.751583 8.534955 22 Cl 4.715972 5.490597 6.391407 5.245627 3.655569 23 Cl 6.866615 7.643015 8.847430 8.405449 7.101460 16 17 18 19 20 16 H 0.000000 17 H 2.471299 0.000000 18 H 4.283776 2.472423 0.000000 19 Al 4.434617 3.819564 5.678661 0.000000 20 Cl 4.122455 3.673043 4.801213 2.245447 0.000000 21 Cl 6.507038 5.848027 7.501602 2.112936 3.657062 22 Cl 3.556985 5.111557 6.338416 4.833889 3.584985 23 Cl 6.166686 6.778124 8.120517 4.204978 3.469956 21 22 23 21 Cl 0.000000 22 Cl 6.305633 0.000000 23 Cl 4.353768 3.602582 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.028243 -1.611530 -0.564982 2 17 0 2.322291 2.989904 0.062475 3 17 0 2.394031 -0.198319 -1.678803 4 17 0 -3.329054 -1.155376 1.719944 5 6 0 -4.585541 -1.525032 0.755872 6 7 0 -5.473211 -1.825717 0.110373 7 6 0 -3.781545 2.353936 0.410644 8 6 0 -4.051022 1.551111 -0.692193 9 6 0 -3.046646 1.271036 -1.610940 10 6 0 -1.773976 1.801425 -1.432161 11 6 0 -1.507633 2.611339 -0.334860 12 6 0 -2.509818 2.885040 0.588758 13 1 0 -4.562321 2.562975 1.131742 14 1 0 -5.041841 1.135568 -0.830286 15 1 0 -3.254122 0.636355 -2.464174 16 1 0 -0.988505 1.580420 -2.145612 17 1 0 -0.517072 3.027039 -0.198213 18 1 0 -2.298003 3.511846 1.446817 19 13 0 2.638467 0.939275 0.324173 20 17 0 0.832407 -0.115646 1.141070 21 17 0 4.467502 0.284342 1.154950 22 17 0 -0.821740 -1.910619 -1.484571 23 17 0 2.066575 -3.225345 0.220636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708757 0.1359074 0.1090725 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2414.0369444739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2414.0186218554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25508 LenP2D= 55783. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.40D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 0.001994 -0.000476 -0.006735 Ang= 0.81 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23722032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2807 1404. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 2045 1531. Error on total polarization charges = 0.01971 SCF Done: E(RwB97XD) = -4031.90468667 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77411-101.74660-101.74372-101.69514-101.69285 Alpha occ. eigenvalues -- -101.69179-101.69164 -56.27111 -56.26499 -14.45853 Alpha occ. eigenvalues -- -10.38726 -10.29083 -10.29066 -10.29035 -10.29003 Alpha occ. eigenvalues -- -10.28978 -10.28921 -9.65785 -9.63420 -9.63096 Alpha occ. eigenvalues -- -9.58246 -9.58017 -9.57939 -9.57884 -7.40556 Alpha occ. eigenvalues -- -7.39504 -7.39501 -7.37609 -7.37542 -7.37282 Alpha occ. eigenvalues -- -7.37259 -7.37226 -7.36940 -7.32554 -7.32324 Alpha occ. eigenvalues -- -7.32235 -7.32196 -7.32181 -7.32165 -7.31955 Alpha occ. eigenvalues -- -7.31934 -7.31872 -7.31861 -7.31818 -7.31806 Alpha occ. eigenvalues -- -4.33712 -4.33205 -2.87797 -2.87648 -2.87491 Alpha occ. eigenvalues -- -2.87284 -2.87145 -2.86985 -1.06740 -1.00742 Alpha occ. eigenvalues -- -0.98993 -0.96443 -0.96176 -0.92763 -0.92462 Alpha occ. eigenvalues -- -0.91668 -0.91531 -0.84931 -0.84930 -0.69951 Alpha occ. eigenvalues -- -0.69943 -0.66021 -0.61872 -0.58238 -0.58123 Alpha occ. eigenvalues -- -0.55025 -0.53776 -0.53089 -0.52990 -0.52607 Alpha occ. eigenvalues -- -0.51224 -0.50935 -0.50688 -0.50565 -0.48929 Alpha occ. eigenvalues -- -0.48508 -0.48126 -0.47407 -0.46662 -0.46199 Alpha occ. eigenvalues -- -0.45316 -0.43755 -0.43527 -0.43111 -0.42687 Alpha occ. eigenvalues -- -0.42591 -0.42406 -0.42297 -0.41884 -0.41853 Alpha occ. eigenvalues -- -0.41561 -0.41301 -0.41104 -0.33666 -0.33616 Alpha virt. eigenvalues -- 0.03513 0.04991 0.05061 0.05306 0.06081 Alpha virt. eigenvalues -- 0.06971 0.08384 0.08559 0.08851 0.10021 Alpha virt. eigenvalues -- 0.10795 0.11727 0.12520 0.12607 0.14052 Alpha virt. eigenvalues -- 0.15428 0.16097 0.16488 0.17448 0.17785 Alpha virt. eigenvalues -- 0.18509 0.18957 0.19787 0.20026 0.20832 Alpha virt. eigenvalues -- 0.21171 0.21567 0.22089 0.23070 0.23516 Alpha virt. eigenvalues -- 0.24147 0.25055 0.25527 0.25677 0.27054 Alpha virt. eigenvalues -- 0.27219 0.27675 0.29014 0.29146 0.29477 Alpha virt. eigenvalues -- 0.29749 0.30120 0.30605 0.30789 0.31128 Alpha virt. eigenvalues -- 0.31317 0.32382 0.32567 0.33579 0.34289 Alpha virt. eigenvalues -- 0.34524 0.34595 0.36490 0.36732 0.37154 Alpha virt. eigenvalues -- 0.37810 0.38460 0.38835 0.39425 0.40230 Alpha virt. eigenvalues -- 0.40494 0.41079 0.41154 0.41403 0.41626 Alpha virt. eigenvalues -- 0.41921 0.42069 0.42539 0.42914 0.43588 Alpha virt. eigenvalues -- 0.43911 0.44681 0.45565 0.46347 0.47221 Alpha virt. eigenvalues -- 0.48198 0.48347 0.48644 0.49470 0.49703 Alpha virt. eigenvalues -- 0.49962 0.50278 0.50855 0.51252 0.51317 Alpha virt. eigenvalues -- 0.52005 0.52610 0.52810 0.53105 0.53688 Alpha virt. eigenvalues -- 0.54699 0.54986 0.55463 0.56126 0.56215 Alpha virt. eigenvalues -- 0.56818 0.57074 0.57438 0.58225 0.58639 Alpha virt. eigenvalues -- 0.59200 0.59681 0.59783 0.60125 0.61184 Alpha virt. eigenvalues -- 0.61796 0.62058 0.63025 0.63476 0.63601 Alpha virt. eigenvalues -- 0.63828 0.64572 0.65361 0.66037 0.66281 Alpha virt. eigenvalues -- 0.66626 0.67019 0.67745 0.68594 0.69502 Alpha virt. eigenvalues -- 0.70411 0.71101 0.71483 0.71748 0.72632 Alpha virt. eigenvalues -- 0.73288 0.75418 0.75572 0.76037 0.76344 Alpha virt. eigenvalues -- 0.77077 0.78274 0.78702 0.79849 0.80263 Alpha virt. eigenvalues -- 0.80708 0.80962 0.82331 0.83253 0.83434 Alpha virt. eigenvalues -- 0.83665 0.84561 0.84844 0.85483 0.86178 Alpha virt. eigenvalues -- 0.87275 0.87870 0.88122 0.88520 0.89433 Alpha virt. eigenvalues -- 0.89967 0.91124 0.93300 0.93971 0.96077 Alpha virt. eigenvalues -- 0.97023 0.97280 0.98919 1.00395 1.01973 Alpha virt. eigenvalues -- 1.03983 1.05094 1.05715 1.06406 1.06820 Alpha virt. eigenvalues -- 1.06892 1.08102 1.08779 1.09577 1.10162 Alpha virt. eigenvalues -- 1.10750 1.10958 1.11950 1.12532 1.13187 Alpha virt. eigenvalues -- 1.14255 1.14982 1.15058 1.15538 1.15780 Alpha virt. eigenvalues -- 1.16167 1.17406 1.17530 1.18133 1.18423 Alpha virt. eigenvalues -- 1.18715 1.18912 1.19567 1.20926 1.21630 Alpha virt. eigenvalues -- 1.21970 1.23284 1.24811 1.25886 1.26251 Alpha virt. eigenvalues -- 1.26961 1.28165 1.28614 1.29550 1.31466 Alpha virt. eigenvalues -- 1.32318 1.33818 1.33854 1.34478 1.35385 Alpha virt. eigenvalues -- 1.37731 1.38121 1.38918 1.41907 1.43088 Alpha virt. eigenvalues -- 1.43317 1.44893 1.45864 1.47220 1.47845 Alpha virt. eigenvalues -- 1.50182 1.54973 1.57194 1.57443 1.58556 Alpha virt. eigenvalues -- 1.59351 1.61444 1.64122 1.66585 1.67341 Alpha virt. eigenvalues -- 1.67919 1.69201 1.70285 1.72004 1.73136 Alpha virt. eigenvalues -- 1.76604 1.77146 1.80757 1.82140 1.82289 Alpha virt. eigenvalues -- 1.82378 1.82916 1.83156 1.83281 1.84568 Alpha virt. eigenvalues -- 1.84925 1.85369 1.85709 1.85908 1.86508 Alpha virt. eigenvalues -- 1.87153 1.87828 1.88230 1.88808 1.89544 Alpha virt. eigenvalues -- 1.89721 1.89913 1.90535 1.90888 1.91707 Alpha virt. eigenvalues -- 1.92082 1.94800 1.95338 1.95743 1.95968 Alpha virt. eigenvalues -- 1.96741 1.97336 1.98205 1.98606 1.99165 Alpha virt. eigenvalues -- 1.99755 2.00457 2.00742 2.01295 2.01890 Alpha virt. eigenvalues -- 2.02427 2.03710 2.04209 2.05117 2.05606 Alpha virt. eigenvalues -- 2.06081 2.07101 2.07575 2.09709 2.10258 Alpha virt. eigenvalues -- 2.10508 2.10693 2.11943 2.12360 2.12576 Alpha virt. eigenvalues -- 2.12793 2.13169 2.13607 2.13843 2.14011 Alpha virt. eigenvalues -- 2.14091 2.14708 2.14838 2.15249 2.15861 Alpha virt. eigenvalues -- 2.16455 2.16577 2.16912 2.17031 2.17189 Alpha virt. eigenvalues -- 2.17460 2.17937 2.18918 2.19468 2.20956 Alpha virt. eigenvalues -- 2.22604 2.24733 2.25484 2.25957 2.26461 Alpha virt. eigenvalues -- 2.27064 2.27403 2.28718 2.29207 2.29977 Alpha virt. eigenvalues -- 2.31146 2.31367 2.32208 2.32578 2.33116 Alpha virt. eigenvalues -- 2.34254 2.34366 2.34843 2.35125 2.35656 Alpha virt. eigenvalues -- 2.35981 2.36324 2.36670 2.37236 2.37720 Alpha virt. eigenvalues -- 2.37898 2.38336 2.39128 2.39603 2.39875 Alpha virt. eigenvalues -- 2.40839 2.41549 2.42327 2.43471 2.45084 Alpha virt. eigenvalues -- 2.45437 2.46000 2.46221 2.46899 2.47074 Alpha virt. eigenvalues -- 2.48421 2.48940 2.50678 2.52305 2.52872 Alpha virt. eigenvalues -- 2.53566 2.54601 2.55703 2.56893 2.58686 Alpha virt. eigenvalues -- 2.60465 2.61034 2.61969 2.66302 2.68025 Alpha virt. eigenvalues -- 2.69168 2.69814 2.70952 2.71248 2.71837 Alpha virt. eigenvalues -- 2.73101 2.74537 2.75423 2.78070 2.78355 Alpha virt. eigenvalues -- 2.78703 2.82264 2.82813 2.83591 2.84679 Alpha virt. eigenvalues -- 2.85206 2.85836 2.87664 2.87950 2.90791 Alpha virt. eigenvalues -- 2.91216 2.91975 2.92759 2.96079 2.96870 Alpha virt. eigenvalues -- 2.98542 2.99254 2.99559 3.00138 3.01678 Alpha virt. eigenvalues -- 3.02656 3.07007 3.07118 3.08748 3.11472 Alpha virt. eigenvalues -- 3.12905 3.13233 3.13528 3.14258 3.14899 Alpha virt. eigenvalues -- 3.15033 3.15268 3.16191 3.20707 3.22332 Alpha virt. eigenvalues -- 3.22720 3.23209 3.24174 3.26920 3.27750 Alpha virt. eigenvalues -- 3.29985 3.30957 3.31626 3.32239 3.33878 Alpha virt. eigenvalues -- 3.36233 3.38883 3.39316 3.39830 3.40139 Alpha virt. eigenvalues -- 3.40421 3.41093 3.42462 3.44598 3.49340 Alpha virt. eigenvalues -- 3.49583 3.49954 3.50722 3.52958 3.59264 Alpha virt. eigenvalues -- 3.59794 3.63256 3.64072 3.65325 3.68525 Alpha virt. eigenvalues -- 3.69301 3.71367 3.72850 3.77135 3.84337 Alpha virt. eigenvalues -- 3.84668 3.85394 3.85979 3.86292 3.86407 Alpha virt. eigenvalues -- 3.86584 3.88481 3.89095 3.89394 3.90786 Alpha virt. eigenvalues -- 3.91089 3.91908 3.93000 3.94007 3.94848 Alpha virt. eigenvalues -- 3.96113 3.96772 3.97727 3.98700 3.99854 Alpha virt. eigenvalues -- 4.03092 4.03956 4.04205 4.06838 4.07592 Alpha virt. eigenvalues -- 4.15607 4.18559 4.19351 4.23338 4.24264 Alpha virt. eigenvalues -- 4.24846 4.29826 4.31901 4.32585 4.33361 Alpha virt. eigenvalues -- 4.35604 4.36022 4.40285 4.40572 4.40733 Alpha virt. eigenvalues -- 4.40950 4.41699 4.51967 4.56788 4.57062 Alpha virt. eigenvalues -- 4.57314 4.57619 4.64055 4.68120 4.68751 Alpha virt. eigenvalues -- 4.69785 4.74055 4.74596 4.75364 4.76355 Alpha virt. eigenvalues -- 4.79915 4.84559 4.85259 4.85787 4.86644 Alpha virt. eigenvalues -- 4.86744 4.90636 4.96108 5.07573 5.08309 Alpha virt. eigenvalues -- 5.11735 5.12979 5.14829 5.21998 5.22775 Alpha virt. eigenvalues -- 5.30029 5.31036 5.32760 5.43850 5.45191 Alpha virt. eigenvalues -- 5.52873 5.53581 5.55578 5.63353 5.64095 Alpha virt. eigenvalues -- 5.66769 5.68034 5.69351 5.86852 5.87218 Alpha virt. eigenvalues -- 5.91555 5.99732 6.25814 6.26168 6.32102 Alpha virt. eigenvalues -- 6.89228 7.78216 7.87094 8.07920 8.09767 Alpha virt. eigenvalues -- 8.13221 8.13587 8.14086 8.14581 8.15268 Alpha virt. eigenvalues -- 8.16332 8.16770 8.17236 8.17424 8.18865 Alpha virt. eigenvalues -- 8.19103 8.19869 8.20409 8.21027 8.22227 Alpha virt. eigenvalues -- 8.23459 8.24405 8.25169 8.25451 8.27941 Alpha virt. eigenvalues -- 8.28751 8.29919 8.30505 8.30673 8.31208 Alpha virt. eigenvalues -- 8.31662 8.32829 8.33509 8.35379 8.35744 Alpha virt. eigenvalues -- 8.36091 8.45374 8.49300 9.42754 9.46755 Alpha virt. eigenvalues -- 9.49267 9.54381 9.56905 9.62104 10.79632 Alpha virt. eigenvalues -- 10.81788 10.83581 10.84307 10.85220 10.85637 Alpha virt. eigenvalues -- 10.86916 10.88123 10.88997 10.90871 10.93559 Alpha virt. eigenvalues -- 10.94254 11.03072 11.07769 11.08565 11.10724 Alpha virt. eigenvalues -- 11.20084 11.23578 11.26940 11.29263 11.43744 Alpha virt. eigenvalues -- 22.48042 22.63866 23.27577 23.28401 23.38079 Alpha virt. eigenvalues -- 23.38926 24.24538 24.99061 25.00150 25.03102 Alpha virt. eigenvalues -- 25.25216 25.29862 25.49588 26.61828 32.22104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928907 -0.001322 0.283950 0.001391 -0.000122 -0.000029 2 Cl -0.001322 16.779053 -0.010290 -0.000000 0.000000 -0.000000 3 Cl 0.283950 -0.010290 16.660611 -0.000000 0.000000 -0.000000 4 Cl 0.001391 -0.000000 -0.000000 16.510327 0.404738 -0.049882 5 C -0.000122 0.000000 0.000000 0.404738 4.799711 0.856697 6 N -0.000029 -0.000000 -0.000000 -0.049882 0.856697 6.264049 7 C -0.000011 0.000032 -0.000004 -0.000839 -0.001782 -0.000395 8 C -0.000090 -0.000001 0.000007 -0.000857 0.005542 -0.003099 9 C 0.000233 0.000020 -0.000252 -0.001101 -0.000992 -0.000706 10 C 0.000721 0.000658 -0.001154 0.000265 -0.000047 0.000015 11 C 0.000781 -0.009850 0.000323 0.000664 -0.000006 0.000017 12 C -0.000044 0.000547 0.000053 -0.000997 -0.000174 -0.000025 13 H 0.000000 0.000000 -0.000000 0.000148 0.000179 0.000019 14 H -0.000003 -0.000000 0.000000 -0.000431 -0.000775 0.002617 15 H 0.000050 -0.000000 -0.000006 -0.000248 0.000239 0.000198 16 H 0.000361 0.000575 0.001297 0.000010 -0.000004 -0.000001 17 H 0.000059 0.008480 -0.000003 0.000003 -0.000001 0.000000 18 H -0.000006 0.000085 0.000000 -0.000133 0.000000 0.000000 19 Al 0.016277 0.477820 0.253378 -0.000011 0.000001 -0.000000 20 Cl 0.258945 -0.011640 -0.040590 -0.000065 -0.000006 -0.000000 21 Cl -0.001360 -0.013831 -0.015304 0.000000 0.000000 0.000000 22 Cl 0.481276 0.000003 -0.009922 -0.000731 0.001429 -0.000082 23 Cl 0.494857 -0.000007 -0.012908 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000011 -0.000090 0.000233 0.000721 0.000781 -0.000044 2 Cl 0.000032 -0.000001 0.000020 0.000658 -0.009850 0.000547 3 Cl -0.000004 0.000007 -0.000252 -0.001154 0.000323 0.000053 4 Cl -0.000839 -0.000857 -0.001101 0.000265 0.000664 -0.000997 5 C -0.001782 0.005542 -0.000992 -0.000047 -0.000006 -0.000174 6 N -0.000395 -0.003099 -0.000706 0.000015 0.000017 -0.000025 7 C 4.972768 0.419198 -0.045779 -0.036492 -0.035452 0.464870 8 C 0.419198 5.098807 0.416397 -0.012630 -0.057652 -0.028998 9 C -0.045779 0.416397 4.964684 0.430264 -0.032040 -0.022588 10 C -0.036492 -0.012630 0.430264 5.051087 0.404014 -0.028097 11 C -0.035452 -0.057652 -0.032040 0.404014 5.036414 0.455139 12 C 0.464870 -0.028998 -0.022588 -0.028097 0.455139 4.934133 13 H 0.448028 -0.042233 0.007774 -0.002967 0.008898 -0.040342 14 H -0.038829 0.447681 -0.041738 0.007859 -0.003046 0.007021 15 H 0.007984 -0.038179 0.445740 -0.043294 0.008564 -0.002857 16 H -0.002095 0.007144 -0.035816 0.440322 -0.036659 0.006495 17 H 0.004312 -0.001393 0.002975 -0.041715 0.429109 -0.025019 18 H -0.035886 0.007171 -0.002084 0.007416 -0.036068 0.439534 19 Al 0.000016 -0.000027 -0.000127 0.000500 0.000932 0.000371 20 Cl 0.000164 -0.000143 0.000206 -0.001060 -0.002556 0.000901 21 Cl 0.000000 0.000000 -0.000000 -0.000007 -0.000022 0.000001 22 Cl 0.000148 -0.001377 0.000276 -0.004306 0.000614 -0.000043 23 Cl 0.000000 -0.000001 0.000009 -0.000042 0.000012 -0.000001 13 14 15 16 17 18 1 Al 0.000000 -0.000003 0.000050 0.000361 0.000059 -0.000006 2 Cl 0.000000 -0.000000 -0.000000 0.000575 0.008480 0.000085 3 Cl -0.000000 0.000000 -0.000006 0.001297 -0.000003 0.000000 4 Cl 0.000148 -0.000431 -0.000248 0.000010 0.000003 -0.000133 5 C 0.000179 -0.000775 0.000239 -0.000004 -0.000001 0.000000 6 N 0.000019 0.002617 0.000198 -0.000001 0.000000 0.000000 7 C 0.448028 -0.038829 0.007984 -0.002095 0.004312 -0.035886 8 C -0.042233 0.447681 -0.038179 0.007144 -0.001393 0.007171 9 C 0.007774 -0.041738 0.445740 -0.035816 0.002975 -0.002084 10 C -0.002967 0.007859 -0.043294 0.440322 -0.041715 0.007416 11 C 0.008898 -0.003046 0.008564 -0.036659 0.429109 -0.036068 12 C -0.040342 0.007021 -0.002857 0.006495 -0.025019 0.439534 13 H 0.487534 -0.003999 -0.000112 0.000031 -0.000158 -0.004276 14 H -0.003999 0.476914 -0.004001 -0.000109 0.000039 -0.000118 15 H -0.000112 -0.004001 0.488553 -0.004075 -0.000122 0.000029 16 H 0.000031 -0.000109 -0.004075 0.487438 -0.003706 -0.000122 17 H -0.000158 0.000039 -0.000122 -0.003706 0.470842 -0.003638 18 H -0.004276 -0.000118 0.000029 -0.000122 -0.003638 0.487724 19 Al 0.000000 0.000000 -0.000005 0.000465 -0.000993 0.000025 20 Cl 0.000002 -0.000001 0.000016 -0.000247 -0.000384 -0.000030 21 Cl -0.000000 -0.000000 -0.000000 -0.000000 0.000027 -0.000000 22 Cl -0.000000 -0.000030 0.002239 0.000353 0.000026 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000003 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016277 0.258945 -0.001360 0.481276 0.494857 2 Cl 0.477820 -0.011640 -0.013831 0.000003 -0.000007 3 Cl 0.253378 -0.040590 -0.015304 -0.009922 -0.012908 4 Cl -0.000011 -0.000065 0.000000 -0.000731 -0.000007 5 C 0.000001 -0.000006 0.000000 0.001429 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000082 0.000000 7 C 0.000016 0.000164 0.000000 0.000148 0.000000 8 C -0.000027 -0.000143 0.000000 -0.001377 -0.000001 9 C -0.000127 0.000206 -0.000000 0.000276 0.000009 10 C 0.000500 -0.001060 -0.000007 -0.004306 -0.000042 11 C 0.000932 -0.002556 -0.000022 0.000614 0.000012 12 C 0.000371 0.000901 0.000001 -0.000043 -0.000001 13 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000001 -0.000000 -0.000030 -0.000000 15 H -0.000005 0.000016 -0.000000 0.002239 0.000001 16 H 0.000465 -0.000247 -0.000000 0.000353 -0.000003 17 H -0.000993 -0.000384 0.000027 0.000026 0.000000 18 H 0.000025 -0.000030 -0.000000 -0.000000 -0.000000 19 Al 10.928077 0.289868 0.477296 -0.001366 -0.001023 20 Cl 0.289868 16.634085 -0.011254 -0.011808 -0.017907 21 Cl 0.477296 -0.011254 16.800726 -0.000005 -0.000422 22 Cl -0.001366 -0.011808 -0.000005 16.778519 -0.013887 23 Cl -0.001023 -0.017907 -0.000422 -0.013887 16.763372 Mulliken charges: 1 1 Al 0.535177 2 Cl -0.220331 3 Cl -0.109185 4 Cl 0.137756 5 C -0.064627 6 N -0.069394 7 C -0.119957 8 C -0.215267 9 C -0.085353 10 C -0.171309 11 C -0.132132 12 C -0.159882 13 H 0.141473 14 H 0.150946 15 H 0.139285 16 H 0.138346 17 H 0.161260 18 H 0.140377 19 Al 0.558525 20 Cl -0.086494 21 Cl -0.235844 22 Cl -0.221327 23 Cl -0.212043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.535177 2 Cl -0.220331 3 Cl -0.109185 4 Cl 0.137756 5 C -0.064627 6 N -0.069394 7 C 0.021516 8 C -0.064321 9 C 0.053932 10 C -0.032963 11 C 0.029128 12 C -0.019504 19 Al 0.558525 20 Cl -0.086494 21 Cl -0.235844 22 Cl -0.221327 23 Cl -0.212043 Electronic spatial extent (au): = 9540.5720 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0291 Y= 1.5953 Z= 1.7107 Tot= 3.0965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.0783 YY= -173.4287 ZZ= -149.4864 XY= -7.6491 XZ= -15.8919 YZ= 1.5306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4139 YY= -1.7643 ZZ= 22.1781 XY= -7.6491 XZ= -15.8919 YZ= 1.5306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.9241 YYY= -11.8562 ZZZ= 12.7466 XYY= 21.1065 XXY= 55.0457 XXZ= 16.3939 XZZ= -0.0006 YZZ= -8.5439 YYZ= 23.0840 XYZ= 0.2347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9211.4859 YYYY= -3650.7091 ZZZZ= -1213.0580 XXXY= -398.2317 XXXZ= -266.0159 YYYX= 38.6990 YYYZ= 46.3801 ZZZX= -63.2445 ZZZY= 10.1872 XXYY= -2129.3830 XXZZ= -1477.2768 YYZZ= -783.5024 XXYZ= 3.0539 YYXZ= -87.3528 ZZXY= 22.1290 N-N= 2.414018621855D+03 E-N=-1.440057717120D+04 KE= 4.024842891292D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25508 LenP2D= 55783. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004336390 -0.004048526 -0.000591540 2 17 -0.000105008 0.002599115 0.000842217 3 17 -0.000093279 -0.000783963 0.004091141 4 17 0.002558312 -0.000256661 -0.002132171 5 6 -0.030321733 -0.003710171 0.012568885 6 7 0.026973323 0.004200321 -0.010617618 7 6 -0.000249618 0.000146030 -0.000819255 8 6 -0.000722116 -0.000163527 -0.000048237 9 6 -0.000533006 -0.000365404 0.000389495 10 6 0.000321778 -0.000137396 0.000693135 11 6 0.000671062 0.000287599 0.000065386 12 6 0.000437431 0.000539718 -0.000397897 13 1 -0.000265019 0.000181904 -0.000635823 14 1 -0.000780410 -0.000370412 -0.000247454 15 1 -0.000423037 -0.000603400 0.000602304 16 1 0.000492222 -0.000403481 0.000852315 17 1 0.000887049 0.000313560 0.000272299 18 1 0.000538136 0.000575391 -0.000551236 19 13 -0.005218547 0.002260403 -0.005065701 20 17 -0.001698711 -0.002204938 0.001653037 21 17 0.007463085 -0.003164467 0.000328400 22 17 -0.001695051 -0.000261801 -0.001117735 23 17 -0.002573252 0.005370104 -0.000133946 ------------------------------------------------------------------- Cartesian Forces: Max 0.030321733 RMS 0.005651072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 50 51 53 52 DE= 2.69D-04 DEPred=-2.23D-03 R=-1.20D-01 Trust test=-1.20D-01 RLast= 4.99D-01 DXMaxT set to 2.41D-01 ITU= -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 ITU= 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 ITU= 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00009 0.00085 0.00109 0.00163 0.00180 Eigenvalues --- 0.00235 0.00321 0.00389 0.00452 0.00822 Eigenvalues --- 0.01102 0.01584 0.01588 0.01753 0.02396 Eigenvalues --- 0.02746 0.02921 0.03117 0.03251 0.04609 Eigenvalues --- 0.05586 0.06147 0.06714 0.06784 0.06793 Eigenvalues --- 0.07054 0.07088 0.07105 0.07637 0.09422 Eigenvalues --- 0.09527 0.09557 0.10490 0.10821 0.12693 Eigenvalues --- 0.12758 0.16614 0.18242 0.20328 0.24709 Eigenvalues --- 0.26833 0.29747 0.29762 0.31060 0.33939 Eigenvalues --- 0.42408 0.43439 0.43560 0.58942 0.59918 Eigenvalues --- 0.64114 0.66073 0.67267 0.67320 0.76241 Eigenvalues --- 0.99229 1.07742 1.21598 1.21703 1.46730 Eigenvalues --- 1.57565 1.57618 2.92086 RFO step: Lambda=-1.02582988D-03 EMin= 8.79110369D-05 Quartic linear search produced a step of -0.57175. Maximum step size ( 0.241) exceeded in Quadratic search. -- Step size scaled by 0.586 B after Tr= -0.014046 0.007696 -0.002488 Rot= 1.000000 0.000098 -0.000017 0.000237 Ang= 0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.59045 0.00434 0.03490 -0.04711 -0.02385 -3.61430 Y1 5.20342 -0.00405 -0.04178 0.01134 -0.02128 5.18215 Z1 -1.19955 -0.00059 0.01888 0.01586 0.03136 -1.16820 X2 -7.35284 -0.00011 -0.05900 -0.01669 -0.09124 -7.44408 Y2 -3.06740 0.00260 -0.02776 0.02768 0.01078 -3.05662 Z2 -1.85882 0.00084 0.04142 -0.01666 0.02312 -1.83570 X3 -5.83740 -0.00009 0.06611 -0.03123 0.02219 -5.81522 Y3 3.19765 -0.00078 -0.08031 0.01846 -0.05222 3.14543 Z3 -4.22474 0.00409 0.02515 0.01219 0.03443 -4.19031 X4 3.01780 0.00256 0.08097 0.01383 0.08215 3.09995 Y4 2.62267 -0.00026 -0.00346 -0.01981 -0.01607 2.60660 Z4 4.87155 -0.00213 0.05682 -0.00505 0.04866 4.92021 X5 5.86042 -0.03032 0.07024 0.00890 0.06672 5.92713 Y5 3.11175 -0.00371 0.04243 -0.01374 0.03434 3.14609 Z5 3.81079 0.01257 0.05330 0.02178 0.07178 3.88256 X6 7.86029 0.02697 0.08137 0.01767 0.08677 7.94706 Y6 3.52401 0.00420 0.04083 -0.03214 0.01324 3.53725 Z6 3.13608 -0.01062 0.01780 0.01106 0.02541 3.16149 X7 3.64629 -0.00025 -0.03397 0.05082 0.00107 3.64736 Y7 -3.78345 0.00015 0.01333 -0.02692 -0.00727 -3.79072 Z7 1.80590 -0.00082 -0.00848 -0.00161 -0.01195 1.79395 X8 4.88113 -0.00072 -0.02602 0.04415 0.00305 4.88418 Y8 -2.16816 -0.00016 0.01543 -0.02458 -0.00374 -2.17190 Z8 0.14148 -0.00005 -0.00117 0.00087 -0.00252 0.13896 X9 3.59726 -0.00053 -0.01447 0.03950 0.01036 3.60761 Y9 -1.17538 -0.00037 0.01238 -0.02103 -0.00304 -1.17843 Z9 -1.92320 0.00039 -0.00934 0.00842 -0.00329 -1.92649 X10 1.08151 0.00032 -0.01083 0.04141 0.01559 1.09709 Y10 -1.81144 -0.00014 0.00770 -0.01868 -0.00427 -1.81571 Z10 -2.33450 0.00069 -0.02540 0.01504 -0.01253 -2.34703 X11 -0.14660 0.00067 -0.01964 0.04704 0.01170 -0.13490 Y11 -3.43980 0.00029 0.00789 -0.01927 -0.00376 -3.44356 Z11 -0.68047 0.00007 -0.03164 0.01382 -0.01963 -0.70010 X12 1.13241 0.00044 -0.03108 0.05241 0.00524 1.13764 Y12 -4.42099 0.00054 0.01040 -0.02368 -0.00587 -4.42686 Z12 1.39365 -0.00040 -0.02331 0.00517 -0.01979 1.37387 X13 4.64297 -0.00027 -0.04244 0.05480 -0.00373 4.63924 Y13 -4.54037 0.00018 0.01456 -0.03121 -0.01049 -4.55086 Z13 3.42565 -0.00064 -0.00275 -0.00804 -0.01255 3.41310 X14 6.83981 -0.00078 -0.02818 0.04293 -0.00007 6.83974 Y14 -1.66831 -0.00037 0.01788 -0.02731 -0.00489 -1.67320 Z14 0.46435 -0.00025 0.01041 -0.00453 0.00350 0.46785 X15 4.55407 -0.00042 -0.00871 0.03603 0.01320 4.56727 Y15 0.09980 -0.00060 0.01377 -0.02229 -0.00363 0.09617 Z15 -3.20789 0.00060 -0.00343 0.00807 0.00198 -3.20590 X16 0.07539 0.00049 -0.00097 0.03871 0.02307 0.09846 Y16 -1.03233 -0.00040 0.00439 -0.01881 -0.00756 -1.03988 Z16 -3.93951 0.00085 -0.03246 0.01947 -0.01527 -3.95478 X17 -2.10413 0.00089 -0.01769 0.04836 0.01471 -2.08941 Y17 -3.93975 0.00031 0.00634 -0.01845 -0.00363 -3.94338 Z17 -1.00588 0.00027 -0.04278 0.01872 -0.02571 -1.03158 X18 0.16724 0.00054 -0.03774 0.05812 0.00373 0.17096 Y18 -5.68115 0.00058 0.01029 -0.02616 -0.00774 -5.68888 Z18 2.68708 -0.00055 -0.02810 0.00348 -0.02600 2.66108 X19 -7.56044 -0.00522 0.00978 -0.03134 -0.03527 -7.59571 Y19 0.78541 0.00226 -0.02398 0.02007 0.00718 0.79260 Z19 -1.00390 -0.00507 0.02293 -0.02145 -0.00091 -1.00481 X20 -4.45572 -0.00170 -0.01123 -0.04247 -0.06674 -4.52246 Y20 2.04935 -0.00220 -0.05293 0.00964 -0.03314 2.01621 Z20 1.59775 0.00165 0.01763 0.01317 0.02807 1.62582 X21 -11.12254 0.00746 0.04271 -0.00729 0.02253 -11.10001 Y21 2.39507 -0.00316 0.03401 0.02010 0.06702 2.46208 Z21 -0.18936 0.00033 -0.01207 0.01179 -0.00288 -0.19223 X22 0.28435 -0.00170 0.01507 -0.05679 -0.05329 0.23106 Y22 5.37510 -0.00026 -0.00900 0.00469 0.00290 5.37800 Z22 -1.91890 -0.00112 0.02591 -0.00754 0.01482 -1.90408 X23 -5.47080 -0.00257 -0.05918 -0.03862 -0.10787 -5.57867 Y23 8.36428 0.00537 -0.01241 0.05523 0.05316 8.41744 Z23 0.15243 -0.00013 -0.06932 -0.05684 -0.13012 0.02232 Item Value Threshold Converged? Maximum Force 0.030322 0.000450 NO RMS Force 0.005651 0.000300 NO Maximum Displacement 0.130116 0.001800 NO RMS Displacement 0.037248 0.001200 NO Predicted change in Energy=-1.211143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.912606 2.742275 -0.618183 2 17 0 -3.939239 -1.617496 -0.971408 3 17 0 -3.077280 1.664489 -2.217414 4 17 0 1.640422 1.379352 2.603664 5 6 0 3.136504 1.664837 2.054563 6 7 0 4.205403 1.871833 1.672990 7 6 0 1.930099 -2.005963 0.949316 8 6 0 2.584597 -1.149320 0.073533 9 6 0 1.909068 -0.623596 -1.019456 10 6 0 0.580557 -0.960831 -1.241993 11 6 0 -0.071387 -1.822254 -0.370477 12 6 0 0.602014 -2.342592 0.727019 13 1 0 2.454982 -2.408211 1.806137 14 1 0 3.619434 -0.885421 0.247573 15 1 0 2.416895 0.050891 -1.696491 16 1 0 0.052105 -0.550283 -2.092781 17 1 0 -1.105670 -2.086745 -0.545889 18 1 0 0.090471 -3.010428 1.408184 19 13 0 -4.019479 0.419424 -0.531721 20 17 0 -2.393183 1.066930 0.860345 21 17 0 -5.873874 1.302879 -0.101725 22 17 0 0.122271 2.845914 -1.007596 23 17 0 -2.952103 4.454320 0.011811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.820749 0.000000 3 Cl 2.252916 3.614821 0.000000 4 Cl 4.986167 7.272885 6.751356 0.000000 5 C 5.813601 8.366383 7.540617 1.619035 0.000000 6 N 6.590688 9.246808 8.259280 2.772692 1.153685 7 C 6.306282 6.187828 6.969522 3.779039 4.018925 8 C 5.987305 6.623559 6.724791 3.699623 3.485479 9 C 5.108355 5.932355 5.615523 4.148610 4.024067 10 C 4.507549 4.575258 4.606900 4.624808 4.928923 11 C 4.928120 3.919607 4.960237 4.693196 5.322706 12 C 5.829988 4.902387 6.185757 4.295691 4.923973 13 H 7.175002 7.016128 7.961267 3.955401 4.137138 14 H 6.671820 7.691254 7.577875 3.820583 3.162633 15 H 5.210650 6.611331 5.749871 4.567171 4.146452 16 H 4.107976 4.281033 3.835857 5.320042 5.623233 17 H 4.896510 2.903510 4.555546 5.429046 6.231594 18 H 6.419663 4.882753 6.710772 4.806422 5.617315 19 Al 3.137200 2.085379 2.297714 6.541145 7.710254 20 Cl 2.285559 3.598855 3.208998 4.405308 5.688681 21 Cl 4.246202 3.609398 3.525314 7.986840 9.271866 22 Cl 2.074393 6.034833 3.618916 4.182916 4.456160 23 Cl 2.099653 6.229616 3.573272 6.104458 7.001799 6 7 8 9 10 6 N 0.000000 7 C 4.553900 0.000000 8 C 3.783204 1.388957 0.000000 9 C 4.330079 2.405710 1.388291 0.000000 10 C 5.446156 2.777660 2.404644 1.388593 0.000000 11 C 6.009407 2.404485 2.775651 2.404195 1.388027 12 C 5.625002 1.388000 2.404491 2.777321 2.405562 13 H 4.626065 1.082334 2.145582 3.386273 3.859983 14 H 3.158737 2.145207 1.082045 2.144591 3.385154 15 H 4.227054 3.386430 2.145138 1.082219 2.145294 16 H 6.107173 3.860081 3.386042 2.146093 1.082430 17 H 6.985790 3.384976 3.857528 3.384334 2.143737 18 H 6.390560 2.145633 3.386101 3.859753 3.385922 19 Al 8.638224 6.593440 6.814772 6.039324 4.854886 20 Cl 6.696984 5.304843 5.505373 4.990079 4.168306 21 Cl 10.250128 8.541376 8.808503 8.070174 6.934282 22 Cl 4.980596 5.535201 4.815993 3.902599 3.841390 23 Cl 7.788366 8.151691 7.877794 7.104908 6.586013 11 12 13 14 15 11 C 0.000000 12 C 1.388783 0.000000 13 H 3.385784 2.145295 0.000000 14 H 3.857695 3.384973 2.470620 0.000000 15 H 3.385046 3.859528 4.279840 2.470256 0.000000 16 H 2.144642 3.386155 4.942396 4.279652 2.471981 17 H 1.081881 2.145213 4.279440 4.939573 4.278065 18 H 2.145132 1.082436 2.472235 4.279750 4.941956 19 Al 4.542967 5.529137 7.441757 7.788640 6.551291 20 Cl 3.905515 4.540245 6.039523 6.351278 5.541354 21 Cl 6.596024 7.477526 9.315684 9.748516 8.535080 22 Cl 4.715423 5.491779 6.400349 5.265782 3.681308 23 Cl 6.916650 7.703329 8.919109 8.470745 7.150847 16 17 18 19 20 16 H 0.000000 17 H 2.468610 0.000000 18 H 4.279082 2.470292 0.000000 19 Al 4.467106 3.843353 5.693751 0.000000 20 Cl 4.161222 3.685221 4.805571 2.236504 0.000000 21 Cl 6.520409 5.867077 7.513844 2.098611 3.618903 22 Cl 3.566049 5.104130 6.335120 4.823733 3.602984 23 Cl 6.204887 6.819522 8.181050 4.208932 3.536497 21 22 23 21 Cl 0.000000 22 Cl 6.257420 0.000000 23 Cl 4.298978 3.616342 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.031713 -1.599388 -0.544585 2 17 0 2.353957 2.993994 0.081616 3 17 0 2.370053 -0.172502 -1.661936 4 17 0 -3.385041 -1.159451 1.727110 5 6 0 -4.630438 -1.559725 0.773149 6 7 0 -5.522428 -1.850137 0.101580 7 6 0 -3.792674 2.352416 0.392284 8 6 0 -4.061023 1.544811 -0.705424 9 6 0 -3.058360 1.264499 -1.623816 10 6 0 -1.788483 1.798522 -1.449404 11 6 0 -1.522275 2.611069 -0.356005 12 6 0 -2.523165 2.885756 0.566754 13 1 0 -4.572627 2.563064 1.112526 14 1 0 -5.050167 1.127552 -0.840733 15 1 0 -3.265616 0.627898 -2.474100 16 1 0 -1.005294 1.579368 -2.163714 17 1 0 -0.533412 3.029024 -0.222102 18 1 0 -2.312324 3.515747 1.421345 19 13 0 2.648275 0.944105 0.326849 20 17 0 0.851732 -0.092027 1.163996 21 17 0 4.453543 0.258959 1.148891 22 17 0 -0.797287 -1.912718 -1.471780 23 17 0 2.142166 -3.231379 0.170988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2705696 0.1344879 0.1080668 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2410.2106064239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2410.1924783352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25457 LenP2D= 55671. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.33D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999970 0.000995 0.000103 -0.007693 Ang= 0.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001006 0.000599 -0.000978 Ang= -0.17 deg. 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. Inv3: Mode=1 IEnd= 24060672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2815 1500. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2082 1942. Error on total polarization charges = 0.01976 SCF Done: E(RwB97XD) = -4031.90568706 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77507-101.74677-101.74367-101.69447-101.69428 Alpha occ. eigenvalues -- -101.69140-101.69087 -56.26751 -56.26652 -14.46208 Alpha occ. eigenvalues -- -10.39106 -10.29026 -10.29006 -10.28980 -10.28944 Alpha occ. eigenvalues -- -10.28920 -10.28877 -9.65893 -9.63439 -9.63115 Alpha occ. eigenvalues -- -9.58191 -9.58177 -9.57870 -9.57819 -7.40657 Alpha occ. eigenvalues -- -7.39614 -7.39612 -7.37628 -7.37561 -7.37300 Alpha occ. eigenvalues -- -7.37279 -7.37243 -7.36958 -7.32495 -7.32482 Alpha occ. eigenvalues -- -7.32176 -7.32126 -7.32123 -7.32114 -7.32110 Alpha occ. eigenvalues -- -7.32093 -7.31804 -7.31793 -7.31753 -7.31742 Alpha occ. eigenvalues -- -4.33417 -4.33332 -2.87497 -2.87411 -2.87355 Alpha occ. eigenvalues -- -2.87273 -2.87198 -2.87110 -1.06591 -1.00543 Alpha occ. eigenvalues -- -0.99095 -0.96507 -0.96251 -0.92783 -0.92485 Alpha occ. eigenvalues -- -0.91631 -0.91554 -0.84977 -0.84969 -0.69981 Alpha occ. eigenvalues -- -0.69973 -0.66238 -0.61929 -0.58303 -0.58194 Alpha occ. eigenvalues -- -0.55015 -0.53817 -0.53059 -0.52969 -0.52675 Alpha occ. eigenvalues -- -0.51250 -0.50958 -0.50728 -0.50620 -0.48998 Alpha occ. eigenvalues -- -0.48523 -0.48171 -0.47423 -0.46690 -0.46207 Alpha occ. eigenvalues -- -0.45331 -0.43749 -0.43525 -0.43145 -0.42688 Alpha occ. eigenvalues -- -0.42583 -0.42429 -0.42233 -0.41722 -0.41648 Alpha occ. eigenvalues -- -0.41538 -0.41316 -0.41106 -0.33686 -0.33643 Alpha virt. eigenvalues -- 0.03716 0.05095 0.05129 0.05523 0.06070 Alpha virt. eigenvalues -- 0.07163 0.08000 0.08049 0.08766 0.09928 Alpha virt. eigenvalues -- 0.10979 0.11602 0.12503 0.12610 0.14057 Alpha virt. eigenvalues -- 0.15388 0.16081 0.16457 0.17476 0.17843 Alpha virt. eigenvalues -- 0.18502 0.18939 0.19804 0.20025 0.20871 Alpha virt. eigenvalues -- 0.21111 0.21588 0.22137 0.23022 0.23520 Alpha virt. eigenvalues -- 0.24089 0.24996 0.25519 0.25720 0.27075 Alpha virt. eigenvalues -- 0.27162 0.27682 0.28973 0.29146 0.29490 Alpha virt. eigenvalues -- 0.29790 0.30130 0.30574 0.30802 0.31127 Alpha virt. eigenvalues -- 0.31318 0.32338 0.32575 0.33624 0.34374 Alpha virt. eigenvalues -- 0.34574 0.34608 0.36436 0.36639 0.37088 Alpha virt. eigenvalues -- 0.37912 0.38431 0.38799 0.39456 0.40209 Alpha virt. eigenvalues -- 0.40479 0.40990 0.41169 0.41374 0.41553 Alpha virt. eigenvalues -- 0.41905 0.42010 0.42535 0.42853 0.43538 Alpha virt. eigenvalues -- 0.43946 0.44698 0.45334 0.46349 0.47164 Alpha virt. eigenvalues -- 0.48237 0.48479 0.48580 0.49435 0.49638 Alpha virt. eigenvalues -- 0.49927 0.50243 0.50818 0.51247 0.51254 Alpha virt. eigenvalues -- 0.51942 0.52595 0.52799 0.52944 0.53632 Alpha virt. eigenvalues -- 0.54675 0.54948 0.55367 0.55947 0.56272 Alpha virt. eigenvalues -- 0.56825 0.57084 0.57420 0.58238 0.58760 Alpha virt. eigenvalues -- 0.59080 0.59667 0.59800 0.60214 0.61254 Alpha virt. eigenvalues -- 0.61509 0.61931 0.62696 0.63386 0.63620 Alpha virt. eigenvalues -- 0.63905 0.64618 0.65342 0.65963 0.66301 Alpha virt. eigenvalues -- 0.66562 0.67029 0.67692 0.68429 0.69574 Alpha virt. eigenvalues -- 0.70366 0.71237 0.71632 0.71774 0.72653 Alpha virt. eigenvalues -- 0.73294 0.75237 0.75617 0.75976 0.76330 Alpha virt. eigenvalues -- 0.77043 0.78350 0.78619 0.79804 0.80351 Alpha virt. eigenvalues -- 0.80626 0.81046 0.82098 0.83325 0.83399 Alpha virt. eigenvalues -- 0.83691 0.84573 0.84879 0.85417 0.86217 Alpha virt. eigenvalues -- 0.86884 0.87729 0.88124 0.88576 0.89400 Alpha virt. eigenvalues -- 0.89965 0.91007 0.93374 0.93814 0.95706 Alpha virt. eigenvalues -- 0.96969 0.97263 0.98716 1.00357 1.02382 Alpha virt. eigenvalues -- 1.04000 1.05075 1.05616 1.06331 1.06632 Alpha virt. eigenvalues -- 1.06770 1.08409 1.08804 1.09818 1.10207 Alpha virt. eigenvalues -- 1.10787 1.11182 1.12187 1.12476 1.13448 Alpha virt. eigenvalues -- 1.14345 1.14840 1.15268 1.15339 1.15662 Alpha virt. eigenvalues -- 1.16171 1.17483 1.17491 1.17970 1.18269 Alpha virt. eigenvalues -- 1.18397 1.18963 1.19633 1.21038 1.21500 Alpha virt. eigenvalues -- 1.21719 1.23426 1.24807 1.25732 1.26050 Alpha virt. eigenvalues -- 1.26783 1.28089 1.28518 1.29517 1.31344 Alpha virt. eigenvalues -- 1.32181 1.33779 1.34028 1.34639 1.35474 Alpha virt. eigenvalues -- 1.37881 1.38277 1.39015 1.41849 1.43277 Alpha virt. eigenvalues -- 1.43464 1.44862 1.45196 1.47247 1.47893 Alpha virt. eigenvalues -- 1.50561 1.55048 1.57364 1.57494 1.58449 Alpha virt. eigenvalues -- 1.59438 1.61191 1.64041 1.66665 1.67054 Alpha virt. eigenvalues -- 1.67593 1.68879 1.70202 1.71705 1.73032 Alpha virt. eigenvalues -- 1.76573 1.77166 1.80709 1.82012 1.82220 Alpha virt. eigenvalues -- 1.82416 1.82752 1.83029 1.83246 1.84608 Alpha virt. eigenvalues -- 1.84960 1.85447 1.85784 1.85972 1.86510 Alpha virt. eigenvalues -- 1.87122 1.87859 1.88138 1.88738 1.88938 Alpha virt. eigenvalues -- 1.89666 1.89758 1.90221 1.90332 1.91486 Alpha virt. eigenvalues -- 1.91874 1.94888 1.95177 1.95787 1.95844 Alpha virt. eigenvalues -- 1.96600 1.97428 1.98335 1.98594 1.98978 Alpha virt. eigenvalues -- 1.99742 2.00432 2.00717 2.01292 2.01854 Alpha virt. eigenvalues -- 2.02327 2.03743 2.04243 2.05157 2.05752 Alpha virt. eigenvalues -- 2.06215 2.07093 2.07577 2.09719 2.10025 Alpha virt. eigenvalues -- 2.10269 2.10566 2.11878 2.12347 2.12645 Alpha virt. eigenvalues -- 2.12813 2.13093 2.13644 2.13776 2.14096 Alpha virt. eigenvalues -- 2.14244 2.14708 2.14887 2.15497 2.15957 Alpha virt. eigenvalues -- 2.16487 2.16618 2.16767 2.16969 2.17212 Alpha virt. eigenvalues -- 2.17487 2.18010 2.18675 2.19773 2.21033 Alpha virt. eigenvalues -- 2.22651 2.24960 2.25449 2.26077 2.26514 Alpha virt. eigenvalues -- 2.27204 2.27467 2.28373 2.29666 2.30415 Alpha virt. eigenvalues -- 2.31078 2.31425 2.32411 2.32723 2.32773 Alpha virt. eigenvalues -- 2.34052 2.34501 2.34682 2.35237 2.35737 Alpha virt. eigenvalues -- 2.36160 2.36246 2.37043 2.37294 2.37820 Alpha virt. eigenvalues -- 2.37993 2.38433 2.39021 2.39074 2.40033 Alpha virt. eigenvalues -- 2.40356 2.41381 2.41980 2.43250 2.45100 Alpha virt. eigenvalues -- 2.45576 2.46188 2.46383 2.46916 2.47194 Alpha virt. eigenvalues -- 2.48436 2.49016 2.50480 2.52671 2.53386 Alpha virt. eigenvalues -- 2.53562 2.55027 2.55320 2.57543 2.58707 Alpha virt. eigenvalues -- 2.60499 2.61638 2.62242 2.66109 2.68367 Alpha virt. eigenvalues -- 2.69417 2.70128 2.70962 2.71256 2.71940 Alpha virt. eigenvalues -- 2.73084 2.74418 2.75673 2.78168 2.78453 Alpha virt. eigenvalues -- 2.78705 2.81421 2.83241 2.84168 2.84845 Alpha virt. eigenvalues -- 2.85276 2.86011 2.87896 2.88392 2.90791 Alpha virt. eigenvalues -- 2.91339 2.91923 2.92696 2.96618 2.97167 Alpha virt. eigenvalues -- 2.98230 2.98967 2.99386 2.99995 3.01580 Alpha virt. eigenvalues -- 3.02420 3.05973 3.06094 3.08682 3.11434 Alpha virt. eigenvalues -- 3.12899 3.13452 3.13571 3.14238 3.14921 Alpha virt. eigenvalues -- 3.15100 3.15345 3.16062 3.20347 3.22090 Alpha virt. eigenvalues -- 3.22490 3.23092 3.24081 3.27145 3.27763 Alpha virt. eigenvalues -- 3.29879 3.30832 3.31889 3.32317 3.34589 Alpha virt. eigenvalues -- 3.35582 3.38927 3.39595 3.39928 3.40203 Alpha virt. eigenvalues -- 3.40583 3.41019 3.42422 3.44783 3.49387 Alpha virt. eigenvalues -- 3.49563 3.49978 3.50762 3.52984 3.59492 Alpha virt. eigenvalues -- 3.60005 3.63593 3.64217 3.65415 3.68677 Alpha virt. eigenvalues -- 3.69425 3.71136 3.72366 3.77305 3.84587 Alpha virt. eigenvalues -- 3.84881 3.85576 3.86141 3.86669 3.86707 Alpha virt. eigenvalues -- 3.86747 3.88310 3.89432 3.89838 3.90825 Alpha virt. eigenvalues -- 3.91599 3.92393 3.93149 3.93721 3.94929 Alpha virt. eigenvalues -- 3.96577 3.97199 3.98151 3.99573 3.99793 Alpha virt. eigenvalues -- 4.02949 4.03514 4.03776 4.07082 4.07782 Alpha virt. eigenvalues -- 4.15749 4.18755 4.19513 4.23502 4.24429 Alpha virt. eigenvalues -- 4.25030 4.29932 4.32069 4.32752 4.33563 Alpha virt. eigenvalues -- 4.36006 4.36394 4.40425 4.40796 4.41071 Alpha virt. eigenvalues -- 4.41185 4.41883 4.48182 4.55227 4.55722 Alpha virt. eigenvalues -- 4.57509 4.57818 4.64231 4.67446 4.67702 Alpha virt. eigenvalues -- 4.69105 4.74286 4.74771 4.75581 4.76568 Alpha virt. eigenvalues -- 4.79894 4.84992 4.85654 4.86141 4.86924 Alpha virt. eigenvalues -- 4.87026 4.91171 4.96650 5.08011 5.08707 Alpha virt. eigenvalues -- 5.11049 5.12253 5.15173 5.22468 5.23231 Alpha virt. eigenvalues -- 5.30582 5.31508 5.32631 5.44384 5.45613 Alpha virt. eigenvalues -- 5.51264 5.53901 5.55993 5.63750 5.64158 Alpha virt. eigenvalues -- 5.64480 5.66002 5.68345 5.87538 5.87835 Alpha virt. eigenvalues -- 5.91957 5.93620 6.26676 6.27007 6.32522 Alpha virt. eigenvalues -- 6.89917 7.80009 7.87464 8.07796 8.09667 Alpha virt. eigenvalues -- 8.13180 8.13555 8.14114 8.14573 8.15301 Alpha virt. eigenvalues -- 8.16324 8.16692 8.17129 8.17433 8.18734 Alpha virt. eigenvalues -- 8.19169 8.19794 8.20524 8.21057 8.22360 Alpha virt. eigenvalues -- 8.23663 8.24527 8.25075 8.25621 8.27952 Alpha virt. eigenvalues -- 8.28734 8.30009 8.30490 8.30892 8.31392 Alpha virt. eigenvalues -- 8.31799 8.32729 8.33299 8.35355 8.35819 Alpha virt. eigenvalues -- 8.36121 8.45224 8.49666 9.42790 9.46932 Alpha virt. eigenvalues -- 9.49250 9.54783 9.56817 9.62596 10.79487 Alpha virt. eigenvalues -- 10.81830 10.83517 10.84425 10.85026 10.85459 Alpha virt. eigenvalues -- 10.86972 10.87971 10.88850 10.90894 10.93538 Alpha virt. eigenvalues -- 10.94252 11.03598 11.08009 11.08685 11.11291 Alpha virt. eigenvalues -- 11.20653 11.23435 11.27449 11.29465 11.43807 Alpha virt. eigenvalues -- 22.47468 22.63230 23.28527 23.29313 23.39283 Alpha virt. eigenvalues -- 23.40034 24.26085 24.99395 24.99726 25.03303 Alpha virt. eigenvalues -- 25.25505 25.30071 25.48941 26.66133 32.20253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928565 -0.001329 0.284315 0.001245 -0.000119 -0.000027 2 Cl -0.001329 16.776602 -0.010706 0.000000 0.000000 -0.000000 3 Cl 0.284315 -0.010706 16.648728 0.000000 0.000000 -0.000000 4 Cl 0.001245 0.000000 0.000000 16.504387 0.406783 -0.050070 5 C -0.000119 0.000000 0.000000 0.406783 4.779085 0.848485 6 N -0.000027 -0.000000 -0.000000 -0.050070 0.848485 6.302904 7 C -0.000018 0.000029 -0.000005 -0.001223 -0.001795 -0.000371 8 C -0.000077 -0.000001 0.000008 -0.000211 0.005103 -0.002965 9 C 0.000218 0.000021 -0.000263 -0.001317 -0.000893 -0.000610 10 C 0.000779 0.000636 -0.001251 0.000343 0.000010 0.000021 11 C 0.000751 -0.008898 0.000378 0.000557 -0.000014 0.000014 12 C -0.000030 0.000464 0.000060 -0.000797 -0.000133 -0.000023 13 H 0.000000 0.000000 -0.000000 0.000154 0.000167 0.000017 14 H -0.000003 -0.000000 0.000000 -0.000519 -0.000630 0.002733 15 H 0.000046 -0.000000 -0.000006 -0.000254 0.000221 0.000195 16 H 0.000365 0.000471 0.001353 0.000012 -0.000004 -0.000001 17 H 0.000034 0.008190 -0.000031 0.000004 -0.000001 0.000000 18 H -0.000006 0.000081 0.000000 -0.000122 0.000000 0.000000 19 Al 0.016485 0.480341 0.259450 -0.000004 0.000001 -0.000000 20 Cl 0.257052 -0.011723 -0.041851 0.000004 -0.000004 -0.000000 21 Cl -0.001349 -0.014000 -0.015802 0.000000 0.000000 0.000000 22 Cl 0.486979 0.000002 -0.010528 -0.000574 0.001277 -0.000071 23 Cl 0.484521 -0.000007 -0.013753 -0.000005 -0.000001 -0.000000 7 8 9 10 11 12 1 Al -0.000018 -0.000077 0.000218 0.000779 0.000751 -0.000030 2 Cl 0.000029 -0.000001 0.000021 0.000636 -0.008898 0.000464 3 Cl -0.000005 0.000008 -0.000263 -0.001251 0.000378 0.000060 4 Cl -0.001223 -0.000211 -0.001317 0.000343 0.000557 -0.000797 5 C -0.001795 0.005103 -0.000893 0.000010 -0.000014 -0.000133 6 N -0.000371 -0.002965 -0.000610 0.000021 0.000014 -0.000023 7 C 4.973334 0.419397 -0.044828 -0.036589 -0.034971 0.464178 8 C 0.419397 5.094645 0.416967 -0.013365 -0.056678 -0.029486 9 C -0.044828 0.416967 4.965389 0.429973 -0.031796 -0.022874 10 C -0.036589 -0.013365 0.429973 5.048390 0.405557 -0.029047 11 C -0.034971 -0.056678 -0.031796 0.405557 5.032115 0.454700 12 C 0.464178 -0.029486 -0.022874 -0.029047 0.454700 4.935099 13 H 0.448171 -0.042146 0.007774 -0.002972 0.008849 -0.040285 14 H -0.038962 0.448123 -0.041929 0.007895 -0.003057 0.007046 15 H 0.007961 -0.038200 0.445813 -0.042890 0.008459 -0.002822 16 H -0.002113 0.007122 -0.035918 0.440795 -0.036624 0.006488 17 H 0.004538 -0.001485 0.003265 -0.041619 0.430404 -0.026165 18 H -0.036038 0.007198 -0.002108 0.007435 -0.036176 0.439922 19 Al 0.000017 -0.000028 -0.000110 0.000454 0.000881 0.000351 20 Cl 0.000113 -0.000105 0.000138 -0.000629 -0.002851 0.001010 21 Cl 0.000000 0.000000 -0.000000 -0.000006 -0.000021 0.000001 22 Cl 0.000136 -0.001283 0.000332 -0.004188 0.000603 -0.000041 23 Cl 0.000000 -0.000000 0.000008 -0.000038 0.000010 -0.000001 13 14 15 16 17 18 1 Al 0.000000 -0.000003 0.000046 0.000365 0.000034 -0.000006 2 Cl 0.000000 -0.000000 -0.000000 0.000471 0.008190 0.000081 3 Cl -0.000000 0.000000 -0.000006 0.001353 -0.000031 0.000000 4 Cl 0.000154 -0.000519 -0.000254 0.000012 0.000004 -0.000122 5 C 0.000167 -0.000630 0.000221 -0.000004 -0.000001 0.000000 6 N 0.000017 0.002733 0.000195 -0.000001 0.000000 0.000000 7 C 0.448171 -0.038962 0.007961 -0.002113 0.004538 -0.036038 8 C -0.042146 0.448123 -0.038200 0.007122 -0.001485 0.007198 9 C 0.007774 -0.041929 0.445813 -0.035918 0.003265 -0.002108 10 C -0.002972 0.007895 -0.042890 0.440795 -0.041619 0.007435 11 C 0.008849 -0.003057 0.008459 -0.036624 0.430404 -0.036176 12 C -0.040285 0.007046 -0.002822 0.006488 -0.026165 0.439922 13 H 0.487324 -0.004014 -0.000112 0.000032 -0.000154 -0.004297 14 H -0.004014 0.477313 -0.004032 -0.000109 0.000039 -0.000119 15 H -0.000112 -0.004032 0.488340 -0.004077 -0.000126 0.000030 16 H 0.000032 -0.000109 -0.004077 0.487009 -0.003734 -0.000123 17 H -0.000154 0.000039 -0.000126 -0.003734 0.472815 -0.003739 18 H -0.004297 -0.000119 0.000030 -0.000123 -0.003739 0.487691 19 Al 0.000000 0.000000 -0.000004 0.000419 -0.000723 0.000023 20 Cl 0.000002 -0.000001 0.000014 -0.000194 -0.000406 -0.000023 21 Cl -0.000000 -0.000000 -0.000000 -0.000000 0.000024 -0.000000 22 Cl -0.000000 -0.000027 0.002081 0.000355 0.000026 -0.000000 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016485 0.257052 -0.001349 0.486979 0.484521 2 Cl 0.480341 -0.011723 -0.014000 0.000002 -0.000007 3 Cl 0.259450 -0.041851 -0.015802 -0.010528 -0.013753 4 Cl -0.000004 0.000004 0.000000 -0.000574 -0.000005 5 C 0.000001 -0.000004 0.000000 0.001277 -0.000001 6 N -0.000000 -0.000000 0.000000 -0.000071 -0.000000 7 C 0.000017 0.000113 0.000000 0.000136 0.000000 8 C -0.000028 -0.000105 0.000000 -0.001283 -0.000000 9 C -0.000110 0.000138 -0.000000 0.000332 0.000008 10 C 0.000454 -0.000629 -0.000006 -0.004188 -0.000038 11 C 0.000881 -0.002851 -0.000021 0.000603 0.000010 12 C 0.000351 0.001010 0.000001 -0.000041 -0.000001 13 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000001 -0.000000 -0.000027 -0.000000 15 H -0.000004 0.000014 -0.000000 0.002081 0.000000 16 H 0.000419 -0.000194 -0.000000 0.000355 -0.000002 17 H -0.000723 -0.000406 0.000024 0.000026 0.000000 18 H 0.000023 -0.000023 -0.000000 -0.000000 -0.000000 19 Al 10.928660 0.291725 0.482980 -0.001269 -0.001391 20 Cl 0.291725 16.632925 -0.012229 -0.011096 -0.015283 21 Cl 0.482980 -0.012229 16.790368 -0.000006 -0.000535 22 Cl -0.001269 -0.011096 -0.000006 16.761280 -0.013567 23 Cl -0.001391 -0.015283 -0.000535 -0.013567 16.789072 Mulliken charges: 1 1 Al 0.541603 2 Cl -0.220174 3 Cl -0.100096 4 Cl 0.141608 5 C -0.037539 6 N -0.100230 7 C -0.120960 8 C -0.212535 9 C -0.087252 10 C -0.169698 11 C -0.132193 12 C -0.157616 13 H 0.141491 14 H 0.150251 15 H 0.139365 16 H 0.138476 17 H 0.158843 18 H 0.140369 19 Al 0.541742 20 Cl -0.086586 21 Cl -0.229424 22 Cl -0.210419 23 Cl -0.229028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541603 2 Cl -0.220174 3 Cl -0.100096 4 Cl 0.141608 5 C -0.037539 6 N -0.100230 7 C 0.020531 8 C -0.062284 9 C 0.052113 10 C -0.031221 11 C 0.026650 12 C -0.017246 19 Al 0.541742 20 Cl -0.086586 21 Cl -0.229424 22 Cl -0.210419 23 Cl -0.229028 Electronic spatial extent (au): = 9616.5436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8033 Y= 1.7332 Z= 1.7986 Tot= 3.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.8935 YY= -173.9367 ZZ= -149.2930 XY= -7.1024 XZ= -16.0137 YZ= 1.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8524 YY= -1.8956 ZZ= 22.7480 XY= -7.1024 XZ= -16.0137 YZ= 1.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 137.3641 YYY= -8.8359 ZZZ= 12.6918 XYY= 19.4409 XXY= 58.8874 XXZ= 18.4299 XZZ= -0.6003 YZZ= -8.4199 YYZ= 23.5423 XYZ= 0.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9347.8348 YYYY= -3666.7377 ZZZZ= -1209.3359 XXXY= -408.8857 XXXZ= -272.3471 YYYX= 40.7589 YYYZ= 45.8194 ZZZX= -64.0250 ZZZY= 11.0507 XXYY= -2157.6611 XXZZ= -1490.6370 YYZZ= -785.4972 XXYZ= 0.7341 YYXZ= -87.5850 ZZXY= 24.5863 N-N= 2.410192478335D+03 E-N=-1.439288500186D+04 KE= 4.024836933001D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25457 LenP2D= 55671. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002965552 0.001635264 0.002588993 2 17 0.000182806 0.000344919 0.000392321 3 17 -0.000350086 -0.000488085 0.000928698 4 17 -0.001116107 0.000053964 -0.000017149 5 6 0.008483418 0.001710184 -0.002723776 6 7 -0.008174052 -0.001651636 0.002478880 7 6 0.000193432 -0.000002124 -0.000155667 8 6 -0.000067692 -0.000062318 -0.000020109 9 6 0.000007779 -0.000004988 0.000060552 10 6 -0.000141846 0.000060865 0.000206977 11 6 0.000039006 0.000018236 0.000085231 12 6 -0.000127720 0.000029821 0.000032838 13 1 0.000020216 -0.000030544 -0.000151512 14 1 0.000060231 -0.000038236 -0.000057806 15 1 -0.000021211 -0.000037103 0.000062463 16 1 -0.000008005 0.000047449 0.000096927 17 1 0.000048545 0.000104053 0.000123620 18 1 0.000126607 0.000112936 -0.000083487 19 13 -0.003589270 0.001171803 -0.005088110 20 17 0.000741910 0.000704399 0.002631513 21 17 0.002957232 -0.001559559 0.001060975 22 17 0.002024927 -0.000135486 -0.000879810 23 17 0.001675433 -0.001983815 -0.001572562 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483418 RMS 0.001917729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 53 52 54 DE= -7.32D-04 DEPred=-1.21D-03 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0495D-01 1.0630D+00 Trust test= 6.04D-01 RLast= 3.54D-01 DXMaxT set to 4.05D-01 ITU= 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 ITU= 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 ITU= 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Linear search step of 0.709 exceeds DXMaxT= 0.405 but not scaled. Quartic linear search produced a step of 2.00000. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000009 -0.000041 -0.000030 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.61430 -0.00297 -0.16976 0.00000 -0.17017 -3.78447 Y1 5.18215 0.00164 0.10361 0.00000 0.10337 5.28551 Z1 -1.16820 0.00259 -0.00332 0.00000 -0.00311 -1.17131 X2 -7.44408 0.00018 0.02388 0.00000 0.02390 -7.42018 Y2 -3.05662 0.00034 0.11866 0.00000 0.11819 -2.93844 Z2 -1.83570 0.00039 -0.09864 0.00000 -0.09798 -1.93368 X3 -5.81522 -0.00035 -0.18690 0.00000 -0.18744 -6.00265 Y3 3.14543 -0.00049 0.17647 0.00000 0.17603 3.32146 Z3 -4.19031 0.00093 -0.01912 0.00000 -0.01869 -4.20900 X4 3.09995 -0.00112 -0.11892 0.00000 -0.11868 2.98126 Y4 2.60660 0.00005 -0.02006 0.00000 -0.01979 2.58681 Z4 4.92021 -0.00002 -0.10143 0.00000 -0.10173 4.81849 X5 5.92713 0.00848 -0.11228 0.00000 -0.11215 5.81498 Y5 3.14609 0.00171 -0.07974 0.00000 -0.07932 3.06676 Z5 3.88256 -0.00272 -0.04291 0.00000 -0.04344 3.83912 X6 7.94706 -0.00817 -0.11108 0.00000 -0.11103 7.83603 Y6 3.53725 -0.00165 -0.11636 0.00000 -0.11583 3.42142 Z6 3.16149 0.00248 -0.01144 0.00000 -0.01214 3.14935 X7 3.64736 0.00019 0.12096 0.00000 0.12133 3.76869 Y7 -3.79072 -0.00000 -0.06117 0.00000 -0.06091 -3.85163 Z7 1.79395 -0.00016 0.00576 0.00000 0.00552 1.79947 X8 4.88418 -0.00007 0.09713 0.00000 0.09727 4.98145 Y8 -2.17190 -0.00006 -0.06147 0.00000 -0.06118 -2.23308 Z8 0.13896 -0.00002 -0.00097 0.00000 -0.00133 0.13763 X9 3.60761 0.00001 0.07133 0.00000 0.07125 3.67887 Y9 -1.17843 -0.00000 -0.04940 0.00000 -0.04922 -1.22764 Z9 -1.92649 0.00006 0.02608 0.00000 0.02580 -1.90069 X10 1.09709 -0.00014 0.06907 0.00000 0.06899 1.16609 Y10 -1.81571 0.00006 -0.03548 0.00000 -0.03545 -1.85116 Z10 -2.34703 0.00021 0.06380 0.00000 0.06374 -2.28328 X11 -0.13490 0.00004 0.09209 0.00000 0.09225 -0.04265 Y11 -3.44356 0.00002 -0.03512 0.00000 -0.03513 -3.47870 Z11 -0.70010 0.00009 0.07143 0.00000 0.07150 -0.62860 X12 1.13764 -0.00013 0.11918 0.00000 0.11956 1.25721 Y12 -4.42686 0.00003 -0.04809 0.00000 -0.04799 -4.47485 Z12 1.37387 0.00003 0.04195 0.00000 0.04193 1.41580 X13 4.63924 0.00002 0.14099 0.00000 0.14154 4.78078 Y13 -4.55086 -0.00003 -0.07191 0.00000 -0.07156 -4.62242 Z13 3.41310 -0.00015 -0.01546 0.00000 -0.01576 3.39734 X14 6.83974 0.00006 0.09841 0.00000 0.09855 6.93829 Y14 -1.67320 -0.00004 -0.07232 0.00000 -0.07190 -1.74511 Z14 0.46785 -0.00006 -0.02943 0.00000 -0.02996 0.43788 X15 4.56727 -0.00002 0.05688 0.00000 0.05662 4.62389 Y15 0.09617 -0.00004 -0.05542 0.00000 -0.05521 0.04096 Z15 -3.20590 0.00006 0.01596 0.00000 0.01558 -3.19032 X16 0.09846 -0.00001 0.04952 0.00000 0.04927 0.14774 Y16 -1.03988 0.00005 -0.03047 0.00000 -0.03054 -1.07042 Z16 -3.95478 0.00010 0.08300 0.00000 0.08301 -3.87177 X17 -2.08941 0.00005 0.09131 0.00000 0.09147 -1.99794 Y17 -3.94338 0.00010 -0.02944 0.00000 -0.02957 -3.97295 Z17 -1.03158 0.00012 0.09824 0.00000 0.09847 -0.93311 X18 0.17096 0.00013 0.13946 0.00000 0.14002 0.31098 Y18 -5.68888 0.00011 -0.05148 0.00000 -0.05141 -5.74029 Z18 2.66108 -0.00008 0.04631 0.00000 0.04639 2.70748 X19 -7.59571 -0.00359 -0.10475 0.00000 -0.10489 -7.70061 Y19 0.79260 0.00117 0.09823 0.00000 0.09775 0.89035 Z19 -1.00481 -0.00509 -0.08201 0.00000 -0.08140 -1.08621 X20 -4.52246 0.00074 -0.09419 0.00000 -0.09418 -4.61664 Y20 2.01621 0.00070 0.11888 0.00000 0.11864 2.13484 Z20 1.62582 0.00263 -0.00552 0.00000 -0.00519 1.62063 X21 -11.10001 0.00296 -0.10434 0.00000 -0.10450 -11.20451 Y21 2.46208 -0.00156 0.01507 0.00000 0.01441 2.47649 Z21 -0.19223 0.00106 0.03646 0.00000 0.03732 -0.15491 X22 0.23106 0.00202 -0.15929 0.00000 -0.15977 0.07129 Y22 5.37800 -0.00014 0.03727 0.00000 0.03723 5.41523 Z22 -1.90408 -0.00088 -0.06099 0.00000 -0.06110 -1.96518 X23 -5.57867 0.00168 -0.00872 0.00000 -0.00923 -5.58789 Y23 8.41744 -0.00198 0.14973 0.00000 0.14940 8.56684 Z23 0.02232 -0.00157 -0.01775 0.00000 -0.01745 0.00486 Item Value Threshold Converged? Maximum Force 0.008483 0.000450 NO RMS Force 0.001918 0.000300 NO Maximum Displacement 0.187436 0.001800 NO RMS Displacement 0.085309 0.001200 NO Predicted change in Energy=-3.861164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.002657 2.796974 -0.619828 2 17 0 -3.926591 -1.554955 -1.023258 3 17 0 -3.176467 1.757641 -2.227305 4 17 0 1.577617 1.368881 2.549833 5 6 0 3.077157 1.622861 2.031576 6 7 0 4.146649 1.810537 1.666566 7 6 0 1.994305 -2.038197 0.952239 8 6 0 2.636071 -1.181693 0.072831 9 6 0 1.946773 -0.649641 -1.005801 10 6 0 0.617068 -0.979591 -1.208262 11 6 0 -0.022572 -1.840846 -0.332643 12 6 0 0.665285 -2.367989 0.749209 13 1 0 2.529879 -2.446078 1.797797 14 1 0 3.671587 -0.923470 0.231718 15 1 0 2.446855 0.021677 -1.688244 16 1 0 0.078179 -0.566442 -2.048855 17 1 0 -1.057264 -2.102394 -0.493779 18 1 0 0.164565 -3.037632 1.432735 19 13 0 -4.074985 0.471153 -0.574795 20 17 0 -2.443023 1.129710 0.857599 21 17 0 -5.929171 1.310503 -0.081976 22 17 0 0.037726 2.865616 -1.039930 23 17 0 -2.956984 4.533377 0.002574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.775307 0.000000 3 Cl 2.245445 3.603569 0.000000 4 Cl 4.990447 7.184156 6.750814 0.000000 5 C 5.849188 8.275446 7.567301 1.606773 0.000000 6 N 6.634351 9.150895 8.294157 2.752298 1.145542 7 C 6.467301 6.260442 7.159244 3.786043 3.967478 8 C 6.150396 6.664029 6.907670 3.709622 3.449168 9 C 5.256056 5.942752 5.790912 4.105270 3.958243 10 C 4.633751 4.583678 4.787671 4.534452 4.829218 11 C 5.050999 3.974928 5.146446 4.601263 5.214894 12 C 5.972355 4.988787 6.374913 4.247210 4.836163 13 H 7.340190 7.102004 8.150772 4.003283 4.112230 14 H 6.838412 7.726969 7.754418 3.874693 3.174372 15 H 5.351817 6.599151 5.909815 4.531206 4.098552 16 H 4.205301 4.250552 4.003239 5.209771 5.516958 17 H 4.991339 2.968682 4.732442 5.315630 6.111332 18 H 6.553815 4.996778 6.895870 4.760460 5.528290 19 Al 3.115447 2.080445 2.278854 6.520822 7.698879 20 Cl 2.270789 3.598058 3.232472 4.368799 5.665140 21 Cl 4.232775 3.620385 3.518487 7.954978 9.256274 22 Cl 2.084313 5.937806 3.601181 4.183046 4.496302 23 Cl 2.076830 6.249820 3.567246 6.088117 6.999915 6 7 8 9 10 6 N 0.000000 7 C 4.467169 0.000000 8 C 3.711505 1.385216 0.000000 9 C 4.246583 2.400889 1.386239 0.000000 10 C 5.339231 2.772218 2.399671 1.384909 0.000000 11 C 5.891675 2.399513 2.768985 2.398005 1.384777 12 C 5.515570 1.384297 2.397663 2.770377 2.400347 13 H 4.555210 1.080822 2.141368 3.380438 3.853028 14 H 3.123982 2.138934 1.078988 2.140425 3.377392 15 H 4.164620 3.379353 2.141328 1.080036 2.140337 16 H 6.000569 3.852813 3.379778 2.141618 1.080597 17 H 6.859944 3.377450 3.848307 3.375929 2.138822 18 H 6.278248 2.139555 3.376713 3.850353 3.378632 19 Al 8.626292 6.742771 6.941873 6.140319 4.951898 20 Cl 6.673959 5.452933 5.635215 5.090055 4.252186 21 Cl 10.238631 8.663998 8.921792 8.168605 7.026115 22 Cl 5.032053 5.643078 4.936633 4.000332 3.892247 23 Cl 7.787447 8.282676 7.996826 7.206062 6.680777 11 12 13 14 15 11 C 0.000000 12 C 1.386157 0.000000 13 H 3.379362 2.140642 0.000000 14 H 3.847972 3.375245 2.464637 0.000000 15 H 3.377087 3.850412 4.271907 2.465669 0.000000 16 H 2.140009 3.379264 4.933619 4.270956 2.467094 17 H 1.079333 2.140732 4.270484 4.927295 4.268171 18 H 2.140999 1.079976 2.465343 4.267472 4.930388 19 Al 4.671834 5.681890 7.600241 7.912320 6.631455 20 Cl 4.012414 4.680516 6.196772 6.480411 5.623163 21 Cl 6.699384 7.596645 9.444627 9.862230 8.625484 22 Cl 4.759693 5.566460 6.517486 5.401778 3.783147 23 Cl 7.025231 7.829888 9.057665 8.588809 7.239875 16 17 18 19 20 16 H 0.000000 17 H 2.463056 0.000000 18 H 4.270329 2.465561 0.000000 19 Al 4.527496 3.966907 5.857946 0.000000 20 Cl 4.204862 3.767366 4.949448 2.269085 0.000000 21 Cl 6.593920 5.962627 7.637686 2.094131 3.615067 22 Cl 3.577511 5.116485 6.401445 4.781652 3.573249 23 Cl 6.279230 6.920171 8.313218 4.252639 3.546854 21 22 23 21 Cl 0.000000 22 Cl 6.240185 0.000000 23 Cl 4.384969 3.582811 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.141602 -1.586730 -0.520850 2 17 0 2.229962 3.030774 0.024763 3 17 0 2.450749 -0.152932 -1.648849 4 17 0 -3.312475 -1.222063 1.700135 5 6 0 -4.561231 -1.637708 0.778416 6 7 0 -5.451733 -1.941192 0.124833 7 6 0 -3.973168 2.266161 0.384879 8 6 0 -4.202275 1.451979 -0.712135 9 6 0 -3.180362 1.197624 -1.613609 10 6 0 -1.930899 1.763062 -1.421007 11 6 0 -1.703799 2.582082 -0.327737 12 6 0 -2.724185 2.831416 0.576738 13 1 0 -4.767948 2.457337 1.091951 14 1 0 -5.175355 1.010225 -0.861077 15 1 0 -3.358828 0.558975 -2.466108 16 1 0 -1.133171 1.566566 -2.122939 17 1 0 -0.731590 3.027272 -0.180849 18 1 0 -2.545057 3.468377 1.430285 19 13 0 2.651399 1.012058 0.299410 20 17 0 0.876504 -0.098723 1.173860 21 17 0 4.454021 0.420826 1.186192 22 17 0 -0.680805 -1.922578 -1.474998 23 17 0 2.230315 -3.217503 0.163624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700931 0.1330011 0.1068725 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2405.2109928195 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2405.1932136468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25348 LenP2D= 55391. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.20D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999886 0.002037 0.000225 -0.014965 Ang= 1.73 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24470208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2809 1323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2843. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2819 1654. Error on total polarization charges = 0.01973 SCF Done: E(RwB97XD) = -4031.90572089 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77424-101.74624-101.74566-101.69504-101.69222 Alpha occ. eigenvalues -- -101.69143-101.69142 -56.26802 -56.26359 -14.45875 Alpha occ. eigenvalues -- -10.38740 -10.28896 -10.28880 -10.28853 -10.28815 Alpha occ. eigenvalues -- -10.28787 -10.28757 -9.65845 -9.63385 -9.63309 Alpha occ. eigenvalues -- -9.58253 -9.57957 -9.57911 -9.57888 -7.40598 Alpha occ. eigenvalues -- -7.39567 -7.39565 -7.37564 -7.37517 -7.37488 Alpha occ. eigenvalues -- -7.37444 -7.37225 -7.37150 -7.32556 -7.32262 Alpha occ. eigenvalues -- -7.32208 -7.32190 -7.32187 -7.32172 -7.31890 Alpha occ. eigenvalues -- -7.31880 -7.31845 -7.31834 -7.31826 -7.31806 Alpha occ. eigenvalues -- -4.33472 -4.33088 -2.87547 -2.87419 -2.87248 Alpha occ. eigenvalues -- -2.87158 -2.87032 -2.86873 -1.06896 -1.00751 Alpha occ. eigenvalues -- -0.99124 -0.96622 -0.96398 -0.92820 -0.92478 Alpha occ. eigenvalues -- -0.91721 -0.91568 -0.85073 -0.85029 -0.70047 Alpha occ. eigenvalues -- -0.70006 -0.66293 -0.62034 -0.58415 -0.58157 Alpha occ. eigenvalues -- -0.54992 -0.53895 -0.53274 -0.53176 -0.52763 Alpha occ. eigenvalues -- -0.51258 -0.50984 -0.50776 -0.50644 -0.48875 Alpha occ. eigenvalues -- -0.48520 -0.48310 -0.47426 -0.46777 -0.46400 Alpha occ. eigenvalues -- -0.45341 -0.43740 -0.43538 -0.43120 -0.42689 Alpha occ. eigenvalues -- -0.42610 -0.42419 -0.42307 -0.41753 -0.41630 Alpha occ. eigenvalues -- -0.41503 -0.41283 -0.41188 -0.33711 -0.33701 Alpha virt. eigenvalues -- 0.03907 0.05188 0.05251 0.05652 0.06280 Alpha virt. eigenvalues -- 0.07669 0.08268 0.08372 0.08557 0.10082 Alpha virt. eigenvalues -- 0.10882 0.11656 0.12617 0.12727 0.14049 Alpha virt. eigenvalues -- 0.15427 0.16102 0.16378 0.17495 0.17821 Alpha virt. eigenvalues -- 0.18465 0.18863 0.19830 0.19935 0.20735 Alpha virt. eigenvalues -- 0.21089 0.21516 0.22264 0.22984 0.23742 Alpha virt. eigenvalues -- 0.24063 0.25045 0.25527 0.25672 0.27065 Alpha virt. eigenvalues -- 0.27196 0.27672 0.28992 0.29271 0.29558 Alpha virt. eigenvalues -- 0.29661 0.30048 0.30599 0.30767 0.31093 Alpha virt. eigenvalues -- 0.31241 0.32237 0.32446 0.33518 0.34378 Alpha virt. eigenvalues -- 0.34641 0.34744 0.36363 0.36555 0.37033 Alpha virt. eigenvalues -- 0.37925 0.38422 0.38869 0.39616 0.40014 Alpha virt. eigenvalues -- 0.40226 0.40908 0.41116 0.41303 0.41643 Alpha virt. eigenvalues -- 0.41922 0.42158 0.42481 0.42893 0.43399 Alpha virt. eigenvalues -- 0.43672 0.44542 0.45591 0.46476 0.47305 Alpha virt. eigenvalues -- 0.47989 0.48333 0.48668 0.49339 0.49731 Alpha virt. eigenvalues -- 0.50009 0.50257 0.50946 0.51322 0.51514 Alpha virt. eigenvalues -- 0.51991 0.52693 0.52776 0.53204 0.53784 Alpha virt. eigenvalues -- 0.54496 0.55101 0.55366 0.56000 0.56214 Alpha virt. eigenvalues -- 0.56591 0.57131 0.57489 0.58046 0.58734 Alpha virt. eigenvalues -- 0.58868 0.59643 0.59938 0.60194 0.61202 Alpha virt. eigenvalues -- 0.61292 0.61998 0.63024 0.63213 0.63754 Alpha virt. eigenvalues -- 0.64149 0.64717 0.65200 0.66107 0.66201 Alpha virt. eigenvalues -- 0.66698 0.66864 0.67484 0.68610 0.69367 Alpha virt. eigenvalues -- 0.70132 0.70984 0.71539 0.71774 0.72741 Alpha virt. eigenvalues -- 0.73591 0.75096 0.75650 0.76006 0.76430 Alpha virt. eigenvalues -- 0.76902 0.78132 0.78573 0.79490 0.80466 Alpha virt. eigenvalues -- 0.80744 0.81303 0.82118 0.83583 0.83711 Alpha virt. eigenvalues -- 0.83878 0.84512 0.84862 0.85392 0.86284 Alpha virt. eigenvalues -- 0.86971 0.87727 0.87965 0.88280 0.89232 Alpha virt. eigenvalues -- 0.89992 0.90755 0.93447 0.93987 0.96273 Alpha virt. eigenvalues -- 0.96881 0.97499 0.99395 1.00319 1.02050 Alpha virt. eigenvalues -- 1.04157 1.04936 1.05661 1.06484 1.06874 Alpha virt. eigenvalues -- 1.07246 1.08478 1.08783 1.10115 1.10371 Alpha virt. eigenvalues -- 1.11097 1.11324 1.12144 1.12666 1.13289 Alpha virt. eigenvalues -- 1.13651 1.14609 1.15095 1.15225 1.15588 Alpha virt. eigenvalues -- 1.16262 1.17579 1.17764 1.18432 1.18566 Alpha virt. eigenvalues -- 1.18974 1.19069 1.19926 1.20874 1.21539 Alpha virt. eigenvalues -- 1.21808 1.23072 1.24963 1.25695 1.26412 Alpha virt. eigenvalues -- 1.27037 1.28040 1.28867 1.29515 1.31080 Alpha virt. eigenvalues -- 1.32370 1.33651 1.34116 1.34940 1.35665 Alpha virt. eigenvalues -- 1.38001 1.38570 1.39098 1.41655 1.43570 Alpha virt. eigenvalues -- 1.43782 1.44981 1.45419 1.47497 1.47800 Alpha virt. eigenvalues -- 1.50231 1.55191 1.57341 1.57889 1.58959 Alpha virt. eigenvalues -- 1.59298 1.61503 1.63719 1.66483 1.66905 Alpha virt. eigenvalues -- 1.67581 1.69399 1.69719 1.72143 1.72993 Alpha virt. eigenvalues -- 1.76661 1.77134 1.80565 1.82049 1.82098 Alpha virt. eigenvalues -- 1.82401 1.82816 1.83116 1.83147 1.84517 Alpha virt. eigenvalues -- 1.84942 1.85411 1.86116 1.86193 1.86663 Alpha virt. eigenvalues -- 1.86883 1.87786 1.88055 1.88504 1.89289 Alpha virt. eigenvalues -- 1.89445 1.89693 1.90196 1.90343 1.91113 Alpha virt. eigenvalues -- 1.91362 1.94742 1.95369 1.95674 1.95788 Alpha virt. eigenvalues -- 1.96451 1.97414 1.97995 1.98492 1.98889 Alpha virt. eigenvalues -- 1.99569 2.00454 2.00682 2.01095 2.01538 Alpha virt. eigenvalues -- 2.02396 2.03724 2.03924 2.05289 2.05760 Alpha virt. eigenvalues -- 2.06216 2.06834 2.07704 2.09350 2.10185 Alpha virt. eigenvalues -- 2.10509 2.10720 2.11871 2.12273 2.12573 Alpha virt. eigenvalues -- 2.12851 2.13137 2.13423 2.13768 2.14056 Alpha virt. eigenvalues -- 2.14277 2.14381 2.14880 2.15067 2.15812 Alpha virt. eigenvalues -- 2.16423 2.16494 2.16902 2.16988 2.17062 Alpha virt. eigenvalues -- 2.17785 2.18161 2.18201 2.19726 2.21117 Alpha virt. eigenvalues -- 2.22816 2.25201 2.25473 2.25910 2.26162 Alpha virt. eigenvalues -- 2.27075 2.27214 2.28465 2.29774 2.30612 Alpha virt. eigenvalues -- 2.31074 2.31445 2.32534 2.32998 2.33602 Alpha virt. eigenvalues -- 2.34497 2.34648 2.34887 2.35383 2.35842 Alpha virt. eigenvalues -- 2.36267 2.36464 2.37272 2.37726 2.37989 Alpha virt. eigenvalues -- 2.38416 2.38542 2.39133 2.39532 2.39918 Alpha virt. eigenvalues -- 2.40240 2.41111 2.42231 2.43016 2.45385 Alpha virt. eigenvalues -- 2.45687 2.46204 2.46867 2.47035 2.47562 Alpha virt. eigenvalues -- 2.48630 2.49012 2.50763 2.52628 2.53721 Alpha virt. eigenvalues -- 2.54203 2.55314 2.55541 2.57522 2.58772 Alpha virt. eigenvalues -- 2.60700 2.61572 2.64614 2.66404 2.68152 Alpha virt. eigenvalues -- 2.69555 2.70107 2.71012 2.71241 2.72369 Alpha virt. eigenvalues -- 2.73069 2.74448 2.75012 2.78076 2.78564 Alpha virt. eigenvalues -- 2.78765 2.82058 2.83820 2.84808 2.85056 Alpha virt. eigenvalues -- 2.85356 2.86030 2.87678 2.88004 2.90856 Alpha virt. eigenvalues -- 2.91335 2.91929 2.92310 2.97180 2.98066 Alpha virt. eigenvalues -- 2.98575 2.98789 2.99818 3.00005 3.01485 Alpha virt. eigenvalues -- 3.03004 3.07485 3.07626 3.09056 3.11664 Alpha virt. eigenvalues -- 3.13076 3.13804 3.14059 3.14609 3.15127 Alpha virt. eigenvalues -- 3.15227 3.15645 3.16402 3.20184 3.21793 Alpha virt. eigenvalues -- 3.22437 3.23044 3.23873 3.27534 3.27954 Alpha virt. eigenvalues -- 3.30055 3.30618 3.32253 3.32684 3.34809 Alpha virt. eigenvalues -- 3.36045 3.38930 3.39613 3.40036 3.40392 Alpha virt. eigenvalues -- 3.40684 3.41119 3.42446 3.45074 3.49497 Alpha virt. eigenvalues -- 3.49687 3.50074 3.50818 3.53157 3.59916 Alpha virt. eigenvalues -- 3.60435 3.64245 3.64565 3.65623 3.68941 Alpha virt. eigenvalues -- 3.69653 3.72439 3.73952 3.77715 3.85107 Alpha virt. eigenvalues -- 3.85446 3.85960 3.86562 3.86978 3.87402 Alpha virt. eigenvalues -- 3.87501 3.88294 3.90240 3.91090 3.91147 Alpha virt. eigenvalues -- 3.92025 3.92342 3.92886 3.94401 3.95963 Alpha virt. eigenvalues -- 3.97018 3.97536 3.98472 3.99899 4.00225 Alpha virt. eigenvalues -- 4.02852 4.03847 4.04151 4.07639 4.08253 Alpha virt. eigenvalues -- 4.16032 4.19188 4.19819 4.24078 4.24831 Alpha virt. eigenvalues -- 4.25418 4.30253 4.32446 4.33040 4.34044 Alpha virt. eigenvalues -- 4.36885 4.37187 4.40774 4.41188 4.41674 Alpha virt. eigenvalues -- 4.42050 4.42389 4.51076 4.56423 4.57004 Alpha virt. eigenvalues -- 4.58272 4.58641 4.64762 4.68266 4.68330 Alpha virt. eigenvalues -- 4.69981 4.74731 4.75190 4.76082 4.77126 Alpha virt. eigenvalues -- 4.80139 4.85791 4.86542 4.86923 4.87535 Alpha virt. eigenvalues -- 4.87722 4.92287 4.97764 5.08840 5.09593 Alpha virt. eigenvalues -- 5.12194 5.13694 5.16124 5.23452 5.24099 Alpha virt. eigenvalues -- 5.31651 5.32437 5.32672 5.45469 5.46597 Alpha virt. eigenvalues -- 5.52953 5.55281 5.56901 5.64795 5.65170 Alpha virt. eigenvalues -- 5.65938 5.67770 5.68621 5.89014 5.89246 Alpha virt. eigenvalues -- 5.93042 5.97467 6.28470 6.28730 6.33366 Alpha virt. eigenvalues -- 6.91297 7.80192 7.88544 8.07813 8.09543 Alpha virt. eigenvalues -- 8.13198 8.13458 8.13990 8.14599 8.15029 Alpha virt. eigenvalues -- 8.16327 8.16424 8.17106 8.17330 8.18557 Alpha virt. eigenvalues -- 8.18995 8.19672 8.20615 8.21587 8.23080 Alpha virt. eigenvalues -- 8.23147 8.24355 8.25152 8.25505 8.27989 Alpha virt. eigenvalues -- 8.28759 8.30000 8.30423 8.30643 8.31543 Alpha virt. eigenvalues -- 8.31702 8.32511 8.33647 8.35472 8.35678 Alpha virt. eigenvalues -- 8.36134 8.46347 8.49560 9.42988 9.46124 Alpha virt. eigenvalues -- 9.49458 9.54592 9.56254 9.63008 10.79546 Alpha virt. eigenvalues -- 10.81880 10.83759 10.84268 10.85347 10.85888 Alpha virt. eigenvalues -- 10.87101 10.87632 10.88867 10.90590 10.93291 Alpha virt. eigenvalues -- 10.94190 11.03707 11.08230 11.08794 11.10481 Alpha virt. eigenvalues -- 11.20704 11.23853 11.27871 11.29398 11.44555 Alpha virt. eigenvalues -- 22.49273 22.63358 23.30420 23.31412 23.41738 Alpha virt. eigenvalues -- 23.42360 24.29272 24.98774 24.99407 25.03126 Alpha virt. eigenvalues -- 25.24286 25.30248 25.47844 26.79353 32.22000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928937 -0.001403 0.284017 0.001229 -0.000099 -0.000026 2 Cl -0.001403 16.768824 -0.010941 -0.000000 0.000000 -0.000000 3 Cl 0.284017 -0.010941 16.625004 -0.000000 0.000000 -0.000000 4 Cl 0.001229 -0.000000 -0.000000 16.505155 0.409437 -0.051574 5 C -0.000099 0.000000 0.000000 0.409437 4.779286 0.855866 6 N -0.000026 -0.000000 -0.000000 -0.051574 0.855866 6.285011 7 C -0.000014 0.000021 -0.000003 0.000752 -0.001656 -0.000535 8 C -0.000090 -0.000001 0.000004 -0.002024 0.005193 -0.003228 9 C 0.000277 0.000021 -0.000174 -0.000594 -0.000697 -0.000740 10 C 0.000384 0.000621 -0.000760 0.000045 -0.000142 0.000010 11 C 0.000651 -0.007279 0.000202 0.001020 0.000040 0.000018 12 C -0.000029 0.000221 0.000035 -0.001729 -0.000264 -0.000019 13 H 0.000000 0.000000 -0.000000 0.000114 0.000203 0.000028 14 H -0.000002 -0.000000 0.000000 -0.000319 -0.000924 0.002844 15 H 0.000047 -0.000000 -0.000004 -0.000254 0.000262 0.000226 16 H 0.000352 0.000575 0.000996 0.000006 -0.000007 -0.000001 17 H 0.000041 0.007274 0.000005 0.000003 -0.000001 0.000000 18 H -0.000005 0.000045 0.000000 -0.000157 -0.000000 0.000000 19 Al 0.017532 0.483001 0.267122 -0.000007 0.000001 0.000000 20 Cl 0.266136 -0.011893 -0.039288 -0.000018 -0.000005 -0.000000 21 Cl -0.000848 -0.013507 -0.015968 0.000000 0.000000 0.000000 22 Cl 0.482048 0.000003 -0.011107 -0.000570 0.001298 -0.000075 23 Cl 0.493342 -0.000006 -0.013616 -0.000006 -0.000001 0.000000 7 8 9 10 11 12 1 Al -0.000014 -0.000090 0.000277 0.000384 0.000651 -0.000029 2 Cl 0.000021 -0.000001 0.000021 0.000621 -0.007279 0.000221 3 Cl -0.000003 0.000004 -0.000174 -0.000760 0.000202 0.000035 4 Cl 0.000752 -0.002024 -0.000594 0.000045 0.001020 -0.001729 5 C -0.001656 0.005193 -0.000697 -0.000142 0.000040 -0.000264 6 N -0.000535 -0.003228 -0.000740 0.000010 0.000018 -0.000019 7 C 4.970506 0.421326 -0.048139 -0.034037 -0.035858 0.463789 8 C 0.421326 5.095984 0.417701 -0.016086 -0.055524 -0.030400 9 C -0.048139 0.417701 4.958665 0.438473 -0.034064 -0.022319 10 C -0.034037 -0.016086 0.438473 5.031684 0.413274 -0.030890 11 C -0.035858 -0.055524 -0.034064 0.413274 5.015573 0.457041 12 C 0.463789 -0.030400 -0.022319 -0.030890 0.457041 4.935831 13 H 0.448088 -0.041532 0.007587 -0.002866 0.008726 -0.040011 14 H -0.039003 0.449249 -0.041674 0.007807 -0.003065 0.007144 15 H 0.007964 -0.038745 0.446352 -0.042420 0.008580 -0.002851 16 H -0.002214 0.007304 -0.037003 0.442329 -0.037152 0.006788 17 H 0.004776 -0.001556 0.003440 -0.041755 0.430709 -0.025058 18 H -0.036137 0.007136 -0.002069 0.007318 -0.035714 0.440306 19 Al -0.000006 -0.000006 -0.000121 0.000582 0.000408 0.000301 20 Cl -0.000140 0.000033 -0.000148 0.000565 -0.003227 0.001402 21 Cl 0.000000 -0.000000 -0.000000 -0.000004 -0.000014 0.000000 22 Cl 0.000159 -0.001283 0.000588 -0.003913 0.000739 -0.000112 23 Cl 0.000000 -0.000000 0.000005 -0.000027 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000047 0.000352 0.000041 -0.000005 2 Cl 0.000000 -0.000000 -0.000000 0.000575 0.007274 0.000045 3 Cl -0.000000 0.000000 -0.000004 0.000996 0.000005 0.000000 4 Cl 0.000114 -0.000319 -0.000254 0.000006 0.000003 -0.000157 5 C 0.000203 -0.000924 0.000262 -0.000007 -0.000001 -0.000000 6 N 0.000028 0.002844 0.000226 -0.000001 0.000000 0.000000 7 C 0.448088 -0.039003 0.007964 -0.002214 0.004776 -0.036137 8 C -0.041532 0.449249 -0.038745 0.007304 -0.001556 0.007136 9 C 0.007587 -0.041674 0.446352 -0.037003 0.003440 -0.002069 10 C -0.002866 0.007807 -0.042420 0.442329 -0.041755 0.007318 11 C 0.008726 -0.003065 0.008580 -0.037152 0.430709 -0.035714 12 C -0.040011 0.007144 -0.002851 0.006788 -0.025058 0.440306 13 H 0.487218 -0.004055 -0.000118 0.000034 -0.000160 -0.004326 14 H -0.004055 0.476848 -0.004075 -0.000110 0.000040 -0.000122 15 H -0.000118 -0.004075 0.488395 -0.004199 -0.000122 0.000031 16 H 0.000034 -0.000110 -0.004199 0.488461 -0.004067 -0.000123 17 H -0.000160 0.000040 -0.000122 -0.004067 0.476401 -0.003725 18 H -0.004326 -0.000122 0.000031 -0.000123 -0.003725 0.487079 19 Al 0.000000 0.000000 -0.000006 0.000380 -0.000578 0.000015 20 Cl -0.000001 -0.000000 0.000008 -0.000177 -0.000191 0.000004 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000017 -0.000000 22 Cl -0.000000 -0.000022 0.001754 0.000882 0.000026 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.017532 0.266136 -0.000848 0.482048 0.493342 2 Cl 0.483001 -0.011893 -0.013507 0.000003 -0.000006 3 Cl 0.267122 -0.039288 -0.015968 -0.011107 -0.013616 4 Cl -0.000007 -0.000018 0.000000 -0.000570 -0.000006 5 C 0.000001 -0.000005 0.000000 0.001298 -0.000001 6 N 0.000000 -0.000000 0.000000 -0.000075 0.000000 7 C -0.000006 -0.000140 0.000000 0.000159 0.000000 8 C -0.000006 0.000033 -0.000000 -0.001283 -0.000000 9 C -0.000121 -0.000148 -0.000000 0.000588 0.000005 10 C 0.000582 0.000565 -0.000004 -0.003913 -0.000027 11 C 0.000408 -0.003227 -0.000014 0.000739 0.000008 12 C 0.000301 0.001402 0.000000 -0.000112 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000022 -0.000000 15 H -0.000006 0.000008 -0.000000 0.001754 0.000000 16 H 0.000380 -0.000177 -0.000001 0.000882 -0.000002 17 H -0.000578 -0.000191 0.000017 0.000026 0.000000 18 H 0.000015 0.000004 -0.000000 -0.000001 -0.000000 19 Al 10.928990 0.277338 0.484682 -0.001318 -0.001522 20 Cl 0.277338 16.644978 -0.012471 -0.012376 -0.014690 21 Cl 0.484682 -0.012471 16.783743 -0.000007 -0.000369 22 Cl -0.001318 -0.012376 -0.000007 16.783148 -0.014819 23 Cl -0.001522 -0.014690 -0.000369 -0.014819 16.767709 Mulliken charges: 1 1 Al 0.527522 2 Cl -0.215577 3 Cl -0.085525 4 Cl 0.139490 5 C -0.047792 6 N -0.087805 7 C -0.119643 8 C -0.213455 9 C -0.085371 10 C -0.170194 11 C -0.125093 12 C -0.159178 13 H 0.141069 14 H 0.149438 15 H 0.139174 16 H 0.136949 17 H 0.154478 18 H 0.140445 19 Al 0.543212 20 Cl -0.095840 21 Cl -0.225253 22 Cl -0.225043 23 Cl -0.216007 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527522 2 Cl -0.215577 3 Cl -0.085525 4 Cl 0.139490 5 C -0.047792 6 N -0.087805 7 C 0.021426 8 C -0.064017 9 C 0.053803 10 C -0.033246 11 C 0.029385 12 C -0.018733 19 Al 0.543212 20 Cl -0.095840 21 Cl -0.225253 22 Cl -0.225043 23 Cl -0.216007 Electronic spatial extent (au): = 9708.8877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3562 Y= 1.8628 Z= 1.7598 Tot= 3.4811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.8810 YY= -173.7605 ZZ= -149.5702 XY= -7.7596 XZ= -16.1444 YZ= 0.5954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4771 YY= -2.3566 ZZ= 21.8337 XY= -7.7596 XZ= -16.1444 YZ= 0.5954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 140.3019 YYY= -6.9778 ZZZ= 12.1518 XYY= 23.3009 XXY= 60.1946 XXZ= 15.3621 XZZ= 0.4816 YZZ= -8.1631 YYZ= 24.1017 XYZ= -1.0579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9398.9960 YYYY= -3664.5485 ZZZZ= -1202.8056 XXXY= -415.7994 XXXZ= -269.5120 YYYX= 29.9981 YYYZ= 39.0125 ZZZX= -64.9231 ZZZY= 8.2361 XXYY= -2191.8860 XXZZ= -1509.1011 YYZZ= -785.0045 XXYZ= 4.6025 YYXZ= -88.4035 ZZXY= 24.4694 N-N= 2.405193213647D+03 E-N=-1.438310363662D+04 KE= 4.025006230911D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25348 LenP2D= 55391. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.005465274 -0.001256630 0.001121487 2 17 0.000102834 -0.000833494 -0.000082558 3 17 -0.000676040 -0.000840007 -0.000359822 4 17 -0.009455526 -0.001544747 0.002923762 5 6 -0.001737919 -0.000015258 0.000491298 6 7 0.010442093 0.001700123 -0.003695826 7 6 0.001360792 -0.000603595 0.001607596 8 6 0.001001900 0.000621761 -0.000626808 9 6 0.001502631 0.000766184 -0.000328134 10 6 -0.001285062 0.000633193 -0.001444059 11 6 -0.001203377 -0.000686233 0.000422084 12 6 -0.001600212 -0.000992566 0.000607422 13 1 0.000604263 -0.000454347 0.000669815 14 1 0.002070477 0.000492704 0.000126334 15 1 0.000703777 0.001045506 -0.000841178 16 1 -0.000652012 0.000678149 -0.000850568 17 1 -0.001819874 -0.000218514 -0.000077260 18 1 -0.000829555 -0.000918680 0.001001275 19 13 -0.001255935 0.001334407 -0.000565949 20 17 -0.002811711 -0.000560871 -0.000780156 21 17 0.001929093 -0.001259101 0.000901216 22 17 0.000653936 -0.000408681 -0.000899850 23 17 -0.002509847 0.003320700 0.000679879 ------------------------------------------------------------------- Cartesian Forces: Max 0.010442093 RMS 0.002209257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 ITU= 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 ITU= -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 ITU= -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00159 0.00076 0.00094 0.00134 0.00169 Eigenvalues --- 0.00179 0.00241 0.00337 0.00436 0.00790 Eigenvalues --- 0.01075 0.01584 0.01588 0.01779 0.02395 Eigenvalues --- 0.02784 0.03003 0.03135 0.03251 0.04605 Eigenvalues --- 0.05593 0.06172 0.06718 0.06784 0.06793 Eigenvalues --- 0.07052 0.07088 0.07105 0.07649 0.09430 Eigenvalues --- 0.09527 0.09556 0.10527 0.10875 0.12695 Eigenvalues --- 0.12759 0.16637 0.18242 0.20338 0.25159 Eigenvalues --- 0.26851 0.29747 0.29762 0.31065 0.33943 Eigenvalues --- 0.42377 0.43423 0.43556 0.58906 0.59990 Eigenvalues --- 0.64051 0.66073 0.67266 0.67319 0.76260 Eigenvalues --- 0.99227 1.07742 1.21593 1.21700 1.46730 Eigenvalues --- 1.57565 1.57618 2.92425 RFO step: Lambda=-1.96831898D-03 EMin=-1.59496741D-03 Quartic linear search produced a step of -0.49796. Maximum step size ( 0.405) exceeded in Quadratic search. -- Step size scaled by 0.393 B after Tr= -0.002557 0.003534 -0.006159 Rot= 0.999999 -0.001049 0.000661 -0.000270 Ang= -0.15 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.78447 0.00547 0.08474 0.03533 0.11612 -3.66835 Y1 5.28551 -0.00126 -0.05147 0.02043 -0.02719 5.25832 Z1 -1.17131 0.00112 0.00155 0.07169 0.07326 -1.09804 X2 -7.42018 0.00010 -0.01190 0.09017 0.07991 -7.34027 Y2 -2.93844 -0.00083 -0.05885 -0.00036 -0.05556 -2.99400 Z2 -1.93368 -0.00008 0.04879 -0.05632 -0.02968 -1.96336 X3 -6.00265 -0.00068 0.09334 0.01577 0.11024 -5.89241 Y3 3.32146 -0.00084 -0.08766 0.04161 -0.03703 3.28443 Z3 -4.20900 -0.00036 0.00931 0.06547 0.06771 -4.14129 X4 2.98126 -0.00946 0.05910 -0.12479 -0.07597 2.90529 Y4 2.58681 -0.00154 0.00985 0.04233 0.04729 2.63410 Z4 4.81849 0.00292 0.05066 -0.10728 -0.05341 4.76508 X5 5.81498 -0.00174 0.05585 -0.10491 -0.05825 5.75674 Y5 3.06676 -0.00002 0.03950 -0.02797 0.01030 3.07707 Z5 3.83912 0.00049 0.02163 -0.11416 -0.08461 3.75451 X6 7.83603 0.01044 0.05529 -0.08394 -0.03708 7.79895 Y6 3.42142 0.00170 0.05768 -0.09753 -0.03850 3.38292 Z6 3.14935 -0.00370 0.00604 -0.11209 -0.09479 3.05456 X7 3.76869 0.00136 -0.06042 0.03562 -0.02767 3.74102 Y7 -3.85163 -0.00060 0.03033 -0.01893 0.01317 -3.83847 Z7 1.79947 0.00161 -0.00275 0.01545 0.00343 1.80290 X8 4.98145 0.00100 -0.04844 0.02997 -0.02001 4.96145 Y8 -2.23308 0.00062 0.03046 -0.02931 0.00708 -2.22600 Z8 0.13763 -0.00063 0.00066 -0.00009 -0.00371 0.13392 X9 3.67887 0.00150 -0.03548 0.01241 -0.02247 3.65640 Y9 -1.22764 0.00077 0.02451 -0.01447 0.01953 -1.20812 Z9 -1.90069 -0.00033 -0.01285 0.01624 -0.00048 -1.90117 X10 1.16609 -0.00129 -0.03436 0.00078 -0.03214 1.13394 Y10 -1.85116 0.00063 0.01765 0.00826 0.03482 -1.81634 Z10 -2.28328 -0.00144 -0.03174 0.04718 0.00695 -2.27633 X11 -0.04265 -0.00120 -0.04594 0.00713 -0.03870 -0.08135 Y11 -3.47870 -0.00069 0.01750 0.01661 0.03887 -3.43983 Z11 -0.62860 0.00042 -0.03560 0.06138 0.01228 -0.61632 X12 1.25721 -0.00160 -0.05954 0.02392 -0.03767 1.21954 Y12 -4.47485 -0.00099 0.02390 0.00337 0.02845 -4.44640 Z12 1.41580 0.00061 -0.02088 0.04596 0.01120 1.42700 X13 4.78078 0.00060 -0.07048 0.04849 -0.02655 4.75423 Y13 -4.62242 -0.00045 0.03563 -0.02914 0.00545 -4.61697 Z13 3.39734 0.00067 0.00785 0.00391 0.00220 3.39954 X14 6.93829 0.00207 -0.04908 0.03926 -0.01199 6.92630 Y14 -1.74511 0.00049 0.03581 -0.04716 -0.00498 -1.75009 Z14 0.43788 0.00013 0.01492 -0.02375 -0.00952 0.42837 X15 4.62389 0.00070 -0.02819 0.00780 -0.01876 4.60512 Y15 0.04096 0.00105 0.02749 -0.02042 0.01978 0.06075 Z15 -3.19032 -0.00084 -0.00776 0.00596 -0.00176 -3.19208 X16 0.14774 -0.00065 -0.02454 -0.01332 -0.03476 0.11298 Y16 -1.07042 0.00068 0.01521 0.02142 0.04831 -1.02211 Z16 -3.87177 -0.00085 -0.04134 0.06086 0.01135 -3.86042 X17 -1.99794 -0.00182 -0.04555 -0.00230 -0.04709 -2.04503 Y17 -3.97295 -0.00022 0.01473 0.03506 0.05410 -3.91884 Z17 -0.93311 -0.00008 -0.04904 0.08559 0.01946 -0.91364 X18 0.31098 -0.00083 -0.06972 0.02806 -0.04476 0.26623 Y18 -5.74029 -0.00092 0.02560 0.01164 0.03517 -5.70512 Z18 2.70748 0.00100 -0.02310 0.05777 0.01689 2.72436 X19 -7.70061 -0.00126 0.05223 0.00636 0.05698 -7.64363 Y19 0.89035 0.00133 -0.04868 -0.01289 -0.05996 0.83039 Z19 -1.08621 -0.00057 0.04053 -0.00369 0.02232 -1.06388 X20 -4.61664 -0.00281 0.04690 -0.03860 0.00243 -4.61421 Y20 2.13484 -0.00056 -0.05908 0.00083 -0.06067 2.07417 Z20 1.62063 -0.00078 0.00258 0.02985 0.02454 1.64516 X21 -11.20451 0.00193 0.05204 -0.00591 0.04256 -11.16195 Y21 2.47649 -0.00126 -0.00717 -0.06291 -0.07212 2.40437 Z21 -0.15491 0.00090 -0.01858 -0.04266 -0.07712 -0.23203 X22 0.07129 0.00065 0.07956 0.01153 0.08817 0.15946 Y22 5.41523 -0.00041 -0.01854 -0.00292 -0.01378 5.40145 Z22 -1.96518 -0.00090 0.03043 -0.00329 0.03251 -1.93267 X23 -5.58789 -0.00251 0.00459 0.04012 0.03744 -5.55045 Y23 8.56684 0.00332 -0.07439 0.08144 0.00746 8.57430 Z23 0.00486 0.00068 0.00869 0.03777 0.05096 0.05582 Item Value Threshold Converged? Maximum Force 0.010442 0.000450 NO RMS Force 0.002209 0.000300 NO Maximum Displacement 0.116122 0.001800 NO RMS Displacement 0.045628 0.001200 NO Predicted change in Energy=-9.440299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.941208 2.782584 -0.581058 2 17 0 -3.884304 -1.584357 -1.038966 3 17 0 -3.118129 1.738047 -2.191474 4 17 0 1.537412 1.393908 2.521572 5 6 0 3.046334 1.628313 1.986802 6 7 0 4.127029 1.790162 1.616404 7 6 0 1.979664 -2.031230 0.954053 8 6 0 2.625485 -1.177946 0.070870 9 6 0 1.934883 -0.639307 -1.006055 10 6 0 0.600058 -0.961164 -1.204583 11 6 0 -0.043048 -1.820278 -0.326143 12 6 0 0.645352 -2.352933 0.755134 13 1 0 2.515830 -2.443193 1.798959 14 1 0 3.665240 -0.926106 0.226682 15 1 0 2.436927 0.032147 -1.689176 16 1 0 0.059785 -0.540879 -2.042847 17 1 0 -1.082185 -2.073763 -0.483479 18 1 0 0.140882 -3.019020 1.441672 19 13 0 -4.044833 0.439426 -0.562982 20 17 0 -2.441735 1.097603 0.870583 21 17 0 -5.906648 1.272340 -0.122784 22 17 0 0.084384 2.858323 -1.022725 23 17 0 -2.937171 4.537326 0.029541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.801612 0.000000 3 Cl 2.251586 3.599120 0.000000 4 Cl 4.863696 7.137402 6.633649 0.000000 5 C 5.727288 8.216463 7.447861 1.617952 0.000000 6 N 6.529720 9.089545 8.185044 2.771725 1.153816 7 C 6.395515 6.209504 7.077378 3.792660 3.949254 8 C 6.079925 6.616212 6.827174 3.715411 3.423887 9 C 5.187875 5.895519 5.708761 4.090978 3.915944 10 C 4.567545 4.530486 4.699426 4.506576 4.782740 11 C 4.985412 3.913953 5.059373 4.575842 5.175595 12 C 5.903325 4.932271 6.291455 4.237321 4.809578 13 H 7.269004 7.053590 8.071420 4.025273 4.110217 14 H 6.770457 7.683149 7.678494 3.895720 3.163246 15 H 5.287807 6.556967 5.832756 4.515963 4.053633 16 H 4.145625 4.201483 3.913403 5.173075 5.464700 17 H 4.932702 2.898268 4.646742 5.283689 6.070611 18 H 6.487306 4.941047 6.815466 4.752938 5.507860 19 Al 3.148962 2.085192 2.279733 6.448797 7.628860 20 Cl 2.279682 3.594481 3.200604 4.318238 5.625522 21 Cl 4.267970 3.618008 3.503171 7.900724 9.205051 22 Cl 2.074568 5.957194 3.588465 4.100957 4.398105 23 Cl 2.108055 6.285998 3.577935 6.009426 6.935097 6 7 8 9 10 6 N 0.000000 7 C 4.433161 0.000000 8 C 3.667829 1.387513 0.000000 9 C 4.193461 2.404471 1.388103 0.000000 10 C 5.288410 2.776340 2.403358 1.387358 0.000000 11 C 5.847932 2.403074 2.773316 2.401913 1.386838 12 C 5.479880 1.386884 2.402028 2.775102 2.404073 13 H 4.533275 1.082153 2.144567 3.385205 3.858479 14 H 3.085885 2.142787 1.081107 2.143835 3.383059 15 H 4.107788 3.384269 2.144211 1.081458 2.143731 16 H 5.946961 3.858561 3.384741 2.144905 1.082230 17 H 6.817281 3.382783 3.854426 3.381338 2.141917 18 H 6.248850 2.143507 3.382588 3.856532 3.383530 19 Al 8.564668 6.685813 6.892808 6.092371 4.893702 20 Cl 6.647146 5.417133 5.611985 5.068867 4.218689 21 Cl 10.196450 8.617834 8.879116 8.119371 6.963911 22 Cl 4.944587 5.604236 4.893323 3.957024 3.858429 23 Cl 7.743899 8.256871 7.975537 7.183795 6.653454 11 12 13 14 15 11 C 0.000000 12 C 1.388084 0.000000 13 H 3.384071 2.143922 0.000000 14 H 3.854421 3.381541 2.468756 0.000000 15 H 3.382250 3.856553 4.277923 2.469314 0.000000 16 H 2.143481 3.384543 4.940692 4.277671 2.470677 17 H 1.081117 2.143941 4.276881 4.935533 4.274659 18 H 2.143823 1.081432 2.469739 4.275230 4.937980 19 Al 4.601808 5.615384 7.545234 7.869783 6.591465 20 Cl 3.962308 4.631375 6.162513 6.465690 5.611498 21 Cl 6.632303 7.539367 9.404064 9.827326 8.579447 22 Cl 4.731889 5.534678 6.479190 5.357746 3.737096 23 Cl 6.994398 7.799784 9.032924 8.572035 7.220219 16 17 18 19 20 16 H 0.000000 17 H 2.466872 0.000000 18 H 4.276638 2.468928 0.000000 19 Al 4.472012 3.885837 5.787892 0.000000 20 Cl 4.174961 3.706673 4.893121 2.249051 0.000000 21 Cl 6.524778 5.882343 7.578648 2.086594 3.608730 22 Cl 3.549060 5.096778 6.373351 4.807584 3.614697 23 Cl 6.250176 6.885541 8.280513 4.286116 3.575543 21 22 23 21 Cl 0.000000 22 Cl 6.262405 0.000000 23 Cl 4.416009 3.613325 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.072452 -1.602498 -0.501847 2 17 0 2.225715 3.032019 -0.005147 3 17 0 2.390517 -0.172142 -1.636054 4 17 0 -3.249841 -1.218895 1.695007 5 6 0 -4.513737 -1.605022 0.761604 6 7 0 -5.423118 -1.877449 0.105783 7 6 0 -3.924768 2.283936 0.407016 8 6 0 -4.167665 1.474816 -0.693673 9 6 0 -3.149102 1.206664 -1.597806 10 6 0 -1.889338 1.755115 -1.405561 11 6 0 -1.648954 2.570188 -0.309573 12 6 0 -2.665369 2.832212 0.598735 13 1 0 -4.716539 2.484793 1.116811 14 1 0 -5.149027 1.046331 -0.842408 15 1 0 -3.337254 0.569236 -2.450939 16 1 0 -1.093726 1.545814 -2.108709 17 1 0 -0.668117 3.000401 -0.162304 18 1 0 -2.474741 3.464283 1.455264 19 13 0 2.637718 1.010425 0.297237 20 17 0 0.885177 -0.082776 1.187036 21 17 0 4.458164 0.420551 1.129042 22 17 0 -0.735429 -1.926223 -1.466522 23 17 0 2.197615 -3.251309 0.175890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2704707 0.1354790 0.1081374 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2411.9772624507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2411.9591180062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25447 LenP2D= 55653. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.26D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001284 -0.002681 0.002880 Ang= 0.47 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24128688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1983 1096. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2836 2414. Error on total polarization charges = 0.01976 SCF Done: E(RwB97XD) = -4031.90608810 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77492-101.74658-101.74370-101.69442-101.69380 Alpha occ. eigenvalues -- -101.69208-101.69059 -56.26677 -56.26639 -14.46172 Alpha occ. eigenvalues -- -10.39075 -10.28977 -10.28962 -10.28932 -10.28898 Alpha occ. eigenvalues -- -10.28868 -10.28827 -9.65880 -9.63415 -9.63138 Alpha occ. eigenvalues -- -9.58187 -9.58132 -9.57957 -9.57777 -7.40642 Alpha occ. eigenvalues -- -7.39601 -7.39599 -7.37605 -7.37535 -7.37323 Alpha occ. eigenvalues -- -7.37260 -7.37257 -7.36980 -7.32491 -7.32436 Alpha occ. eigenvalues -- -7.32258 -7.32122 -7.32107 -7.32084 -7.32069 Alpha occ. eigenvalues -- -7.32048 -7.31890 -7.31879 -7.31712 -7.31700 Alpha occ. eigenvalues -- -4.33346 -4.33330 -2.87425 -2.87409 -2.87287 Alpha occ. eigenvalues -- -2.87271 -2.87125 -2.87108 -1.06583 -1.00523 Alpha occ. eigenvalues -- -0.99129 -0.96532 -0.96289 -0.92796 -0.92472 Alpha occ. eigenvalues -- -0.91723 -0.91487 -0.85004 -0.84971 -0.69997 Alpha occ. eigenvalues -- -0.69966 -0.66234 -0.61951 -0.58295 -0.58245 Alpha occ. eigenvalues -- -0.54997 -0.53832 -0.53074 -0.52993 -0.52726 Alpha occ. eigenvalues -- -0.51254 -0.50956 -0.50731 -0.50667 -0.48971 Alpha occ. eigenvalues -- -0.48506 -0.48082 -0.47448 -0.46681 -0.46270 Alpha occ. eigenvalues -- -0.45331 -0.43732 -0.43519 -0.43146 -0.42694 Alpha occ. eigenvalues -- -0.42599 -0.42434 -0.42259 -0.41710 -0.41614 Alpha occ. eigenvalues -- -0.41491 -0.41240 -0.41194 -0.33675 -0.33668 Alpha virt. eigenvalues -- 0.03705 0.05138 0.05174 0.05600 0.06099 Alpha virt. eigenvalues -- 0.07208 0.07994 0.08089 0.08936 0.09895 Alpha virt. eigenvalues -- 0.11058 0.11564 0.12592 0.12634 0.14073 Alpha virt. eigenvalues -- 0.15445 0.16106 0.16444 0.17489 0.17811 Alpha virt. eigenvalues -- 0.18501 0.18917 0.19860 0.19924 0.20726 Alpha virt. eigenvalues -- 0.21130 0.21563 0.22188 0.23070 0.23619 Alpha virt. eigenvalues -- 0.23954 0.25078 0.25618 0.25664 0.27114 Alpha virt. eigenvalues -- 0.27187 0.27775 0.28923 0.29209 0.29512 Alpha virt. eigenvalues -- 0.29728 0.30124 0.30626 0.30800 0.31053 Alpha virt. eigenvalues -- 0.31254 0.32374 0.32538 0.33490 0.34408 Alpha virt. eigenvalues -- 0.34585 0.34754 0.36507 0.36625 0.37049 Alpha virt. eigenvalues -- 0.37950 0.38501 0.38941 0.39607 0.40117 Alpha virt. eigenvalues -- 0.40316 0.41027 0.41145 0.41293 0.41501 Alpha virt. eigenvalues -- 0.41903 0.42138 0.42489 0.42961 0.43513 Alpha virt. eigenvalues -- 0.43725 0.44645 0.45598 0.46423 0.47448 Alpha virt. eigenvalues -- 0.48088 0.48316 0.48638 0.49242 0.49691 Alpha virt. eigenvalues -- 0.49979 0.50393 0.50971 0.51252 0.51331 Alpha virt. eigenvalues -- 0.52080 0.52566 0.52731 0.53120 0.53977 Alpha virt. eigenvalues -- 0.54558 0.55204 0.55368 0.56053 0.56338 Alpha virt. eigenvalues -- 0.56498 0.57088 0.57541 0.58099 0.58596 Alpha virt. eigenvalues -- 0.58712 0.59776 0.60002 0.60269 0.61300 Alpha virt. eigenvalues -- 0.61476 0.61958 0.62991 0.63297 0.63675 Alpha virt. eigenvalues -- 0.64187 0.64664 0.65135 0.66222 0.66389 Alpha virt. eigenvalues -- 0.66514 0.66798 0.67703 0.68556 0.69520 Alpha virt. eigenvalues -- 0.70362 0.71088 0.71482 0.72033 0.72913 Alpha virt. eigenvalues -- 0.73599 0.75282 0.75624 0.76031 0.76461 Alpha virt. eigenvalues -- 0.77077 0.78174 0.78626 0.79732 0.80475 Alpha virt. eigenvalues -- 0.80738 0.81223 0.82019 0.83521 0.83639 Alpha virt. eigenvalues -- 0.83971 0.84379 0.84857 0.85640 0.86294 Alpha virt. eigenvalues -- 0.87130 0.87929 0.88003 0.88511 0.89453 Alpha virt. eigenvalues -- 0.89904 0.90893 0.93244 0.94273 0.95639 Alpha virt. eigenvalues -- 0.96962 0.97338 0.99396 1.00278 1.02439 Alpha virt. eigenvalues -- 1.04152 1.05034 1.05816 1.06525 1.06714 Alpha virt. eigenvalues -- 1.07112 1.08374 1.08753 1.10060 1.10255 Alpha virt. eigenvalues -- 1.11028 1.11400 1.11986 1.12475 1.13344 Alpha virt. eigenvalues -- 1.13962 1.14754 1.15041 1.15151 1.15500 Alpha virt. eigenvalues -- 1.16325 1.17499 1.17634 1.18087 1.18393 Alpha virt. eigenvalues -- 1.18498 1.18877 1.19645 1.21051 1.21225 Alpha virt. eigenvalues -- 1.21562 1.22784 1.24698 1.25613 1.26182 Alpha virt. eigenvalues -- 1.26949 1.27987 1.28953 1.29613 1.31182 Alpha virt. eigenvalues -- 1.32637 1.33806 1.34051 1.34555 1.35469 Alpha virt. eigenvalues -- 1.37864 1.38355 1.39024 1.41723 1.43338 Alpha virt. eigenvalues -- 1.43596 1.44902 1.45392 1.47567 1.47819 Alpha virt. eigenvalues -- 1.50852 1.55119 1.57167 1.57816 1.59114 Alpha virt. eigenvalues -- 1.59304 1.61597 1.64033 1.66769 1.66910 Alpha virt. eigenvalues -- 1.68065 1.69098 1.70148 1.72132 1.73142 Alpha virt. eigenvalues -- 1.76682 1.77209 1.80437 1.82016 1.82162 Alpha virt. eigenvalues -- 1.82392 1.82782 1.83080 1.83233 1.84570 Alpha virt. eigenvalues -- 1.84862 1.85384 1.85860 1.86104 1.86523 Alpha virt. eigenvalues -- 1.86887 1.87844 1.88222 1.88722 1.89385 Alpha virt. eigenvalues -- 1.89492 1.89834 1.90294 1.90440 1.91428 Alpha virt. eigenvalues -- 1.91693 1.94760 1.95227 1.95685 1.95805 Alpha virt. eigenvalues -- 1.96651 1.97622 1.98247 1.98685 1.98822 Alpha virt. eigenvalues -- 1.99775 2.00484 2.00737 2.01245 2.01798 Alpha virt. eigenvalues -- 2.02415 2.03728 2.03842 2.05381 2.05819 Alpha virt. eigenvalues -- 2.06340 2.07113 2.07896 2.09715 2.10045 Alpha virt. eigenvalues -- 2.10343 2.10548 2.11893 2.12279 2.12540 Alpha virt. eigenvalues -- 2.12931 2.13161 2.13617 2.13849 2.14138 Alpha virt. eigenvalues -- 2.14249 2.14508 2.14840 2.15150 2.15846 Alpha virt. eigenvalues -- 2.16446 2.16548 2.16825 2.17049 2.17221 Alpha virt. eigenvalues -- 2.17502 2.17920 2.18506 2.19707 2.21028 Alpha virt. eigenvalues -- 2.22745 2.25418 2.25542 2.25988 2.26439 Alpha virt. eigenvalues -- 2.27235 2.27572 2.28636 2.29200 2.30770 Alpha virt. eigenvalues -- 2.30988 2.31479 2.32367 2.32833 2.33133 Alpha virt. eigenvalues -- 2.34225 2.34386 2.34777 2.35451 2.35725 Alpha virt. eigenvalues -- 2.36005 2.36422 2.37142 2.37514 2.37912 Alpha virt. eigenvalues -- 2.38182 2.38494 2.38960 2.39370 2.39768 Alpha virt. eigenvalues -- 2.40156 2.41294 2.42114 2.43287 2.45271 Alpha virt. eigenvalues -- 2.45637 2.46203 2.46545 2.47175 2.47352 Alpha virt. eigenvalues -- 2.48612 2.49025 2.50640 2.52012 2.53649 Alpha virt. eigenvalues -- 2.53835 2.54934 2.55692 2.57635 2.58841 Alpha virt. eigenvalues -- 2.60446 2.61550 2.62442 2.66425 2.68147 Alpha virt. eigenvalues -- 2.69655 2.70444 2.71054 2.71320 2.72102 Alpha virt. eigenvalues -- 2.73060 2.74371 2.75444 2.78286 2.78475 Alpha virt. eigenvalues -- 2.78689 2.81499 2.83599 2.84365 2.85054 Alpha virt. eigenvalues -- 2.85295 2.86207 2.87496 2.87833 2.90835 Alpha virt. eigenvalues -- 2.91342 2.91880 2.92426 2.96866 2.98025 Alpha virt. eigenvalues -- 2.98249 2.98541 2.99494 2.99970 3.01541 Alpha virt. eigenvalues -- 3.02750 3.06110 3.06243 3.09081 3.11736 Alpha virt. eigenvalues -- 3.13028 3.13702 3.13817 3.14544 3.15053 Alpha virt. eigenvalues -- 3.15132 3.15553 3.16520 3.20420 3.21996 Alpha virt. eigenvalues -- 3.22592 3.23197 3.24029 3.27253 3.27908 Alpha virt. eigenvalues -- 3.30289 3.30591 3.31860 3.32394 3.34827 Alpha virt. eigenvalues -- 3.35587 3.39000 3.39848 3.40034 3.40306 Alpha virt. eigenvalues -- 3.40761 3.41286 3.42574 3.44813 3.49429 Alpha virt. eigenvalues -- 3.49676 3.50064 3.50813 3.53132 3.59626 Alpha virt. eigenvalues -- 3.60089 3.63744 3.64363 3.65482 3.68715 Alpha virt. eigenvalues -- 3.69482 3.71306 3.72874 3.77469 3.84762 Alpha virt. eigenvalues -- 3.85122 3.85705 3.86317 3.86831 3.86918 Alpha virt. eigenvalues -- 3.87001 3.88458 3.89782 3.90269 3.91051 Alpha virt. eigenvalues -- 3.91843 3.92439 3.92953 3.94250 3.94859 Alpha virt. eigenvalues -- 3.96838 3.97429 3.98315 4.00060 4.00327 Alpha virt. eigenvalues -- 4.02840 4.03555 4.04011 4.07293 4.07931 Alpha virt. eigenvalues -- 4.15861 4.18890 4.19612 4.23810 4.24587 Alpha virt. eigenvalues -- 4.25142 4.30102 4.32217 4.32816 4.33744 Alpha virt. eigenvalues -- 4.36292 4.36642 4.40578 4.41001 4.41315 Alpha virt. eigenvalues -- 4.41389 4.42087 4.48360 4.55337 4.55986 Alpha virt. eigenvalues -- 4.57749 4.58106 4.64348 4.67551 4.67704 Alpha virt. eigenvalues -- 4.69741 4.74452 4.74955 4.75729 4.76760 Alpha virt. eigenvalues -- 4.80118 4.85215 4.85975 4.86408 4.87132 Alpha virt. eigenvalues -- 4.87275 4.91522 4.96992 5.08242 5.08954 Alpha virt. eigenvalues -- 5.11148 5.12835 5.15496 5.22781 5.23464 Alpha virt. eigenvalues -- 5.30898 5.31879 5.32786 5.44733 5.45921 Alpha virt. eigenvalues -- 5.51416 5.54290 5.56310 5.64007 5.64339 Alpha virt. eigenvalues -- 5.64370 5.66704 5.68346 5.88012 5.88319 Alpha virt. eigenvalues -- 5.92339 5.93703 6.27228 6.27553 6.32777 Alpha virt. eigenvalues -- 6.90342 7.80321 7.87218 8.07755 8.09468 Alpha virt. eigenvalues -- 8.13195 8.13542 8.14071 8.14651 8.15173 Alpha virt. eigenvalues -- 8.16347 8.16642 8.17172 8.17548 8.18756 Alpha virt. eigenvalues -- 8.19170 8.19775 8.20548 8.21164 8.22470 Alpha virt. eigenvalues -- 8.23456 8.24475 8.25044 8.25591 8.27930 Alpha virt. eigenvalues -- 8.28754 8.29899 8.30521 8.30748 8.31367 Alpha virt. eigenvalues -- 8.31764 8.32814 8.33464 8.35423 8.35906 Alpha virt. eigenvalues -- 8.35933 8.45238 8.49814 9.42893 9.46980 Alpha virt. eigenvalues -- 9.49143 9.54935 9.56230 9.61921 10.79723 Alpha virt. eigenvalues -- 10.81962 10.83494 10.84498 10.85191 10.85826 Alpha virt. eigenvalues -- 10.87124 10.87700 10.88931 10.90300 10.93674 Alpha virt. eigenvalues -- 10.94237 11.03915 11.07717 11.09336 11.11251 Alpha virt. eigenvalues -- 11.20847 11.23302 11.27735 11.29126 11.44019 Alpha virt. eigenvalues -- 22.47985 22.64017 23.29100 23.30013 23.40042 Alpha virt. eigenvalues -- 23.40742 24.27063 24.98537 24.99751 25.03532 Alpha virt. eigenvalues -- 25.24972 25.29940 25.48227 26.67452 32.20803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928131 -0.001416 0.282673 0.001454 -0.000136 -0.000029 2 Cl -0.001416 16.776664 -0.011109 0.000000 0.000000 -0.000000 3 Cl 0.282673 -0.011109 16.639134 -0.000000 0.000000 -0.000000 4 Cl 0.001454 0.000000 -0.000000 16.505261 0.406875 -0.050176 5 C -0.000136 0.000000 0.000000 0.406875 4.778010 0.847621 6 N -0.000029 -0.000000 -0.000000 -0.050176 0.847621 6.305215 7 C -0.000017 0.000024 -0.000003 0.001214 -0.001599 -0.000596 8 C -0.000101 -0.000000 0.000005 -0.002663 0.005331 -0.003493 9 C 0.000256 0.000017 -0.000212 -0.000254 -0.000618 -0.000824 10 C 0.000583 0.000708 -0.000973 -0.000142 -0.000232 0.000009 11 C 0.000712 -0.008710 0.000279 0.001126 0.000053 0.000021 12 C -0.000031 0.000323 0.000041 -0.001873 -0.000296 -0.000019 13 H 0.000000 0.000000 -0.000000 0.000093 0.000217 0.000034 14 H -0.000002 -0.000000 0.000000 -0.000241 -0.001263 0.002918 15 H 0.000048 -0.000000 -0.000005 -0.000246 0.000314 0.000272 16 H 0.000336 0.000646 0.001124 0.000004 -0.000008 -0.000001 17 H 0.000068 0.008007 0.000027 0.000001 -0.000001 0.000000 18 H -0.000006 0.000054 0.000000 -0.000160 0.000000 0.000001 19 Al 0.015321 0.480273 0.266652 -0.000011 0.000002 -0.000000 20 Cl 0.261694 -0.011913 -0.042570 -0.000082 -0.000010 -0.000000 21 Cl -0.000993 -0.013593 -0.016509 0.000000 0.000000 0.000000 22 Cl 0.486610 0.000003 -0.011443 -0.000874 0.001431 -0.000081 23 Cl 0.480722 -0.000006 -0.013604 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000017 -0.000101 0.000256 0.000583 0.000712 -0.000031 2 Cl 0.000024 -0.000000 0.000017 0.000708 -0.008710 0.000323 3 Cl -0.000003 0.000005 -0.000212 -0.000973 0.000279 0.000041 4 Cl 0.001214 -0.002663 -0.000254 -0.000142 0.001126 -0.001873 5 C -0.001599 0.005331 -0.000618 -0.000232 0.000053 -0.000296 6 N -0.000596 -0.003493 -0.000824 0.000009 0.000021 -0.000019 7 C 4.967031 0.423471 -0.049769 -0.033695 -0.037413 0.465730 8 C 0.423471 5.094762 0.418647 -0.015557 -0.056009 -0.030218 9 C -0.049769 0.418647 4.958993 0.437109 -0.034924 -0.021728 10 C -0.033695 -0.015557 0.437109 5.040074 0.410317 -0.029707 11 C -0.037413 -0.056009 -0.034924 0.410317 5.022629 0.458089 12 C 0.465730 -0.030218 -0.021728 -0.029707 0.458089 4.934248 13 H 0.447499 -0.041463 0.007566 -0.002848 0.008745 -0.039959 14 H -0.038690 0.448636 -0.041699 0.007780 -0.003019 0.007101 15 H 0.007952 -0.038626 0.446260 -0.042792 0.008597 -0.002855 16 H -0.002128 0.007181 -0.036359 0.441331 -0.036995 0.006669 17 H 0.004620 -0.001513 0.003214 -0.042617 0.429720 -0.024557 18 H -0.035940 0.007128 -0.002055 0.007339 -0.035752 0.439952 19 Al -0.000001 -0.000009 -0.000139 0.000558 0.000570 0.000338 20 Cl -0.000078 0.000009 -0.000105 0.000113 -0.003243 0.001346 21 Cl 0.000000 0.000000 -0.000000 -0.000005 -0.000016 0.000000 22 Cl 0.000164 -0.001347 0.000448 -0.004089 0.000670 -0.000095 23 Cl 0.000000 -0.000000 0.000006 -0.000031 0.000009 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000048 0.000336 0.000068 -0.000006 2 Cl 0.000000 -0.000000 -0.000000 0.000646 0.008007 0.000054 3 Cl -0.000000 0.000000 -0.000005 0.001124 0.000027 0.000000 4 Cl 0.000093 -0.000241 -0.000246 0.000004 0.000001 -0.000160 5 C 0.000217 -0.001263 0.000314 -0.000008 -0.000001 0.000000 6 N 0.000034 0.002918 0.000272 -0.000001 0.000000 0.000001 7 C 0.447499 -0.038690 0.007952 -0.002128 0.004620 -0.035940 8 C -0.041463 0.448636 -0.038626 0.007181 -0.001513 0.007128 9 C 0.007566 -0.041699 0.446260 -0.036359 0.003214 -0.002055 10 C -0.002848 0.007780 -0.042792 0.441331 -0.042617 0.007339 11 C 0.008745 -0.003019 0.008597 -0.036995 0.429720 -0.035752 12 C -0.039959 0.007101 -0.002855 0.006669 -0.024557 0.439952 13 H 0.487662 -0.004038 -0.000116 0.000033 -0.000164 -0.004281 14 H -0.004038 0.477408 -0.004047 -0.000112 0.000041 -0.000121 15 H -0.000116 -0.004047 0.488413 -0.004130 -0.000119 0.000030 16 H 0.000033 -0.000112 -0.004130 0.488210 -0.004018 -0.000121 17 H -0.000164 0.000041 -0.000119 -0.004018 0.474279 -0.003679 18 H -0.004281 -0.000121 0.000030 -0.000121 -0.003679 0.487247 19 Al 0.000000 0.000000 -0.000006 0.000449 -0.000781 0.000018 20 Cl -0.000000 -0.000000 0.000008 -0.000182 -0.000177 -0.000005 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000019 -0.000000 22 Cl -0.000000 -0.000024 0.001882 0.000707 0.000031 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015321 0.261694 -0.000993 0.486610 0.480722 2 Cl 0.480273 -0.011913 -0.013593 0.000003 -0.000006 3 Cl 0.266652 -0.042570 -0.016509 -0.011443 -0.013604 4 Cl -0.000011 -0.000082 0.000000 -0.000874 -0.000007 5 C 0.000002 -0.000010 0.000000 0.001431 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000081 0.000000 7 C -0.000001 -0.000078 0.000000 0.000164 0.000000 8 C -0.000009 0.000009 0.000000 -0.001347 -0.000000 9 C -0.000139 -0.000105 -0.000000 0.000448 0.000006 10 C 0.000558 0.000113 -0.000005 -0.004089 -0.000031 11 C 0.000570 -0.003243 -0.000016 0.000670 0.000009 12 C 0.000338 0.001346 0.000000 -0.000095 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000024 -0.000000 15 H -0.000006 0.000008 -0.000000 0.001882 0.000000 16 H 0.000449 -0.000182 -0.000001 0.000707 -0.000002 17 H -0.000781 -0.000177 0.000019 0.000031 0.000000 18 H 0.000018 -0.000005 -0.000000 -0.000001 -0.000000 19 Al 10.929321 0.285111 0.487756 -0.001320 -0.001552 20 Cl 0.285111 16.638639 -0.012429 -0.010872 -0.013890 21 Cl 0.487756 -0.012429 16.777662 -0.000006 -0.000294 22 Cl -0.001320 -0.010872 -0.000006 16.763832 -0.013939 23 Cl -0.001552 -0.013890 -0.000294 -0.013939 16.798112 Mulliken charges: 1 1 Al 0.544122 2 Cl -0.219971 3 Cl -0.093509 4 Cl 0.140700 5 C -0.035688 6 N -0.100869 7 C -0.117778 8 C -0.214170 9 C -0.083828 10 C -0.173230 11 C -0.125454 12 C -0.162499 13 H 0.141020 14 H 0.149375 15 H 0.139168 16 H 0.137367 17 H 0.157600 18 H 0.140353 19 Al 0.537450 20 Cl -0.091361 21 Cl -0.221591 22 Cl -0.211685 23 Cl -0.235522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.544122 2 Cl -0.219971 3 Cl -0.093509 4 Cl 0.140700 5 C -0.035688 6 N -0.100869 7 C 0.023242 8 C -0.064795 9 C 0.055340 10 C -0.035863 11 C 0.032146 12 C -0.022146 19 Al 0.537450 20 Cl -0.091361 21 Cl -0.221591 22 Cl -0.211685 23 Cl -0.235522 Electronic spatial extent (au): = 9594.8251 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0363 Y= 1.7146 Z= 1.9255 Tot= 3.2854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.7040 YY= -174.2104 ZZ= -149.5698 XY= -6.7941 XZ= -15.1979 YZ= 0.9866 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8759 YY= -2.3823 ZZ= 22.2582 XY= -6.7941 XZ= -15.1979 YZ= 0.9866 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 135.9122 YYY= -7.0593 ZZZ= 12.4529 XYY= 19.0112 XXY= 57.5007 XXZ= 16.5573 XZZ= 0.6727 YZZ= -7.9421 YYZ= 23.9178 XYZ= -0.7487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9240.8588 YYYY= -3692.6385 ZZZZ= -1184.3721 XXXY= -392.6482 XXXZ= -254.6625 YYYX= 42.7488 YYYZ= 42.0580 ZZZX= -59.6916 ZZZY= 9.6462 XXYY= -2159.7392 XXZZ= -1485.0020 YYZZ= -783.6947 XXYZ= 5.6577 YYXZ= -86.0497 ZZXY= 24.6679 N-N= 2.411959118006D+03 E-N=-1.439643194214D+04 KE= 4.024872559327D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25447 LenP2D= 55653. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003796082 0.003901093 0.003004257 2 17 -0.000226162 0.000182499 0.000404443 3 17 -0.000268520 0.000084647 -0.001797894 4 17 -0.001764155 0.000064459 0.000124125 5 6 0.009675751 0.000987674 -0.002871983 6 7 -0.008584414 -0.000842582 0.002548834 7 6 0.000507511 -0.000343815 0.000586463 8 6 0.000357823 0.000256090 -0.000503989 9 6 0.000625346 0.000059699 0.000212383 10 6 -0.000507266 0.000511049 -0.000533011 11 6 -0.000528335 -0.000358041 0.000480261 12 6 -0.000594410 -0.000119032 -0.000001859 13 1 0.000147393 -0.000085850 -0.000078945 14 1 0.000566029 0.000149907 -0.000055264 15 1 0.000238459 0.000342387 -0.000250405 16 1 -0.000095214 0.000099671 -0.000006870 17 1 -0.000439106 0.000002015 0.000086816 18 1 -0.000269472 -0.000304490 0.000342471 19 13 -0.000183371 -0.000042119 -0.003885522 20 17 0.000481385 0.001021219 0.002326517 21 17 -0.000394752 -0.000500923 0.001874803 22 17 0.002491849 -0.000266376 -0.000390237 23 17 0.002559713 -0.004799182 -0.001615394 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675751 RMS 0.002078153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 56 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 56 DE= -3.67D-04 DEPred=-9.44D-04 R= 3.89D-01 Trust test= 3.89D-01 RLast= 3.79D-01 DXMaxT set to 4.05D-01 ITU= 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 ITU= 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 ITU= 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00051 0.00094 0.00129 0.00138 0.00166 Eigenvalues --- 0.00187 0.00297 0.00331 0.00507 0.00784 Eigenvalues --- 0.01185 0.01585 0.01588 0.01890 0.02402 Eigenvalues --- 0.02830 0.02986 0.03157 0.03251 0.04605 Eigenvalues --- 0.05604 0.06186 0.06722 0.06784 0.06793 Eigenvalues --- 0.07052 0.07088 0.07105 0.07648 0.09440 Eigenvalues --- 0.09526 0.09556 0.10545 0.10893 0.12694 Eigenvalues --- 0.12759 0.16640 0.18242 0.20347 0.25185 Eigenvalues --- 0.26896 0.29747 0.29762 0.31060 0.33944 Eigenvalues --- 0.42390 0.43428 0.43557 0.58910 0.60016 Eigenvalues --- 0.64049 0.66083 0.67266 0.67319 0.76293 Eigenvalues --- 0.99226 1.07742 1.21596 1.21701 1.46730 Eigenvalues --- 1.57564 1.57618 2.92445 RFO step: Lambda=-7.75510410D-04 EMin=-5.10043243D-04 Quartic linear search produced a step of -0.30009. Maximum step size ( 0.405) exceeded in Quadratic search. -- Step size scaled by 0.387 B after Tr= -0.020208 0.009372 -0.006857 Rot= 0.999999 -0.000686 0.000654 0.000398 Ang= -0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.66835 -0.00380 -0.03485 -0.01937 -0.06880 -3.73715 Y1 5.25832 0.00390 0.00816 0.01548 0.03746 5.29578 Z1 -1.09804 0.00300 -0.02199 0.03125 0.00479 -1.09325 X2 -7.34027 -0.00023 -0.02398 0.01125 -0.03265 -7.37292 Y2 -2.99400 0.00018 0.01667 0.03288 0.06754 -2.92646 Z2 -1.96336 0.00040 0.00891 -0.04891 -0.06052 -2.02388 X3 -5.89241 -0.00027 -0.03308 -0.05540 -0.10057 -5.99298 Y3 3.28443 0.00008 0.01111 0.06783 0.09877 3.38321 Z3 -4.14129 -0.00180 -0.02032 0.00579 -0.02459 -4.16587 X4 2.90529 -0.00176 0.02280 -0.06232 -0.06386 2.84143 Y4 2.63410 0.00006 -0.01419 0.00623 -0.00739 2.62672 Z4 4.76508 0.00012 0.01603 -0.03069 -0.01418 4.75090 X5 5.75674 0.00968 0.01748 -0.04756 -0.05278 5.70396 Y5 3.07707 0.00099 -0.00309 -0.04363 -0.04704 3.03002 Z5 3.75451 -0.00287 0.02539 -0.04086 -0.01068 3.74383 X6 7.79895 -0.00858 0.01113 -0.03903 -0.04947 7.74949 Y6 3.38292 -0.00084 0.01155 -0.08318 -0.07260 3.31031 Z6 3.05456 0.00255 0.02845 -0.04671 -0.01042 3.04414 X7 3.74102 0.00051 0.00830 0.10157 0.08421 3.82523 Y7 -3.83847 -0.00034 -0.00395 -0.03306 -0.03319 -3.87165 Z7 1.80290 0.00059 -0.00103 0.00784 -0.00033 1.80257 X8 4.96145 0.00036 0.00600 0.08260 0.06643 5.02788 Y8 -2.22600 0.00026 -0.00212 -0.03184 -0.02879 -2.25478 Z8 0.13392 -0.00050 0.00111 -0.00835 -0.01059 0.12333 X9 3.65640 0.00063 0.00674 0.05364 0.04166 3.69806 Y9 -1.20812 0.00006 -0.00586 -0.02338 -0.02023 -1.22835 Z9 -1.90117 0.00021 0.00014 0.01113 0.00759 -1.89358 X10 1.13394 -0.00051 0.00965 0.04362 0.03452 1.16846 Y10 -1.81634 0.00051 -0.01045 -0.01621 -0.01517 -1.83151 Z10 -2.27633 -0.00053 -0.00209 0.04740 0.03748 -2.23885 X11 -0.08135 -0.00053 0.01161 0.06172 0.05109 -0.03026 Y11 -3.43983 -0.00036 -0.01166 -0.01645 -0.01797 -3.45780 Z11 -0.61632 0.00048 -0.00369 0.06424 0.04892 -0.56740 X12 1.21954 -0.00059 0.01130 0.09105 0.07666 1.29620 Y12 -4.44640 -0.00012 -0.00854 -0.02558 -0.02780 -4.47420 Z12 1.42700 -0.00000 -0.00336 0.04431 0.02967 1.45666 X13 4.75423 0.00015 0.00797 0.12386 0.10347 4.85770 Y13 -4.61697 -0.00009 -0.00164 -0.04052 -0.04132 -4.65829 Z13 3.39954 -0.00008 -0.00066 -0.00768 -0.01520 3.38434 X14 6.92630 0.00057 0.00360 0.09049 0.07194 6.99823 Y14 -1.75009 0.00015 0.00149 -0.03754 -0.03280 -1.78289 Z14 0.42837 -0.00006 0.00286 -0.03679 -0.03406 0.39431 X15 4.60512 0.00024 0.00563 0.03951 0.02913 4.63426 Y15 0.06075 0.00034 -0.00594 -0.02324 -0.01912 0.04162 Z15 -3.19208 -0.00025 0.00053 -0.00187 -0.00207 -3.19415 X16 0.11298 -0.00010 0.01043 0.02272 0.01709 0.13006 Y16 -1.02211 0.00010 -0.01450 -0.01118 -0.01121 -1.03332 Z16 -3.86042 -0.00001 -0.00341 0.06134 0.04984 -3.81058 X17 -2.04503 -0.00044 0.01413 0.05361 0.04548 -1.99955 Y17 -3.91884 0.00000 -0.01624 -0.00985 -0.01400 -3.93285 Z17 -0.91364 0.00009 -0.00584 0.09216 0.07146 -0.84218 X18 0.26623 -0.00027 0.01343 0.10639 0.09141 0.35764 Y18 -5.70512 -0.00030 -0.01055 -0.02721 -0.03250 -5.73762 Z18 2.72436 0.00034 -0.00507 0.05649 0.03718 2.76155 X19 -7.64363 -0.00018 -0.01710 -0.04823 -0.08338 -7.72701 Y19 0.83039 -0.00004 0.01799 0.02665 0.06168 0.89207 Z19 -1.06388 -0.00389 -0.00670 -0.03800 -0.06044 -1.12432 X20 -4.61421 0.00048 -0.00073 -0.08314 -0.10454 -4.71875 Y20 2.07417 0.00102 0.01821 0.02957 0.05862 2.13279 Z20 1.64516 0.00233 -0.00736 0.01103 -0.00643 1.63873 X21 -11.16195 -0.00039 -0.01277 -0.05689 -0.08768 -11.24963 Y21 2.40437 -0.00050 0.02164 -0.01642 0.02381 2.42818 Z21 -0.23203 0.00187 0.02314 0.00693 0.01182 -0.22020 X22 0.15946 0.00249 -0.02646 -0.02767 -0.06750 0.09197 Y22 5.40145 -0.00027 0.00414 -0.01926 -0.00316 5.39829 Z22 -1.93267 -0.00039 -0.00976 -0.01528 -0.02436 -1.95703 X23 -5.55045 0.00256 -0.01124 0.02275 -0.00187 -5.55232 Y23 8.57430 -0.00480 -0.00224 0.06493 0.07642 8.65073 Z23 0.05582 -0.00162 -0.01529 -0.00735 -0.02489 0.03094 Item Value Threshold Converged? Maximum Force 0.009676 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.104543 0.001800 NO RMS Displacement 0.050477 0.001200 NO Predicted change in Energy=-3.180407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.977615 2.802408 -0.578525 2 17 0 -3.901580 -1.548618 -1.070991 3 17 0 -3.171348 1.790316 -2.204486 4 17 0 1.503618 1.390000 2.514069 5 6 0 3.018404 1.603419 1.981152 6 7 0 4.100853 1.751741 1.610892 7 6 0 2.024226 -2.048791 0.953879 8 6 0 2.660639 -1.193180 0.065265 9 6 0 1.956929 -0.650013 -1.002041 10 6 0 0.618324 -0.969193 -1.184748 11 6 0 -0.016011 -1.829786 -0.300253 12 6 0 0.685919 -2.367646 0.770833 13 1 0 2.570582 -2.465059 1.790915 14 1 0 3.703306 -0.943464 0.208658 15 1 0 2.452342 0.022026 -1.690271 16 1 0 0.068827 -0.546808 -2.016474 17 1 0 -1.058116 -2.081174 -0.445664 18 1 0 0.189256 -3.036218 1.461349 19 13 0 -4.088956 0.472064 -0.594966 20 17 0 -2.497057 1.128625 0.867179 21 17 0 -5.953047 1.284938 -0.116527 22 17 0 0.048666 2.856651 -1.035615 23 17 0 -2.938161 4.577767 0.016371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.782844 0.000000 3 Cl 2.256785 3.600907 0.000000 4 Cl 4.866006 7.120695 6.654346 0.000000 5 C 5.740185 8.193723 7.474458 1.619915 0.000000 6 N 6.545625 9.062218 8.212399 2.773484 1.153597 7 C 6.472799 6.282153 7.190828 3.811891 3.922030 8 C 6.155695 6.669343 6.932899 3.742748 3.408751 9 C 5.251591 5.927426 5.805196 4.090253 3.886403 10 C 4.618590 4.558312 4.797538 4.475577 4.733037 11 C 5.038109 3.971239 5.165984 4.538359 5.118533 12 C 5.970312 5.010815 6.404661 4.222251 4.761797 13 H 7.351636 7.135773 8.187870 4.064830 4.097469 14 H 6.850115 7.735503 7.781882 3.949507 3.177647 15 H 5.347057 6.574402 5.917530 4.521936 4.037397 16 H 4.180056 4.202582 3.999529 5.131830 5.413363 17 H 4.971167 2.959719 4.748435 5.231783 6.006969 18 H 6.553317 5.035935 6.930183 4.735734 5.458984 19 Al 3.144604 2.084434 2.273840 6.464177 7.644011 20 Cl 2.271878 3.591215 3.213663 4.334278 5.646828 21 Cl 4.280212 3.626094 3.514659 7.907776 9.218927 22 Cl 2.077905 5.917102 3.587732 4.107092 4.414841 23 Cl 2.104388 6.296279 3.571619 6.010803 6.941742 6 7 8 9 10 6 N 0.000000 7 C 4.380422 0.000000 8 C 3.624326 1.388067 0.000000 9 C 4.146354 2.405563 1.389021 0.000000 10 C 5.229445 2.777737 2.404944 1.388208 0.000000 11 C 5.781729 2.404866 2.775487 2.403511 1.387564 12 C 5.416348 1.387890 2.403480 2.776475 2.405107 13 H 4.489492 1.082780 2.145613 3.386970 3.860506 14 H 3.064055 2.143925 1.081700 2.145166 3.385168 15 H 4.075191 3.385720 2.145232 1.082004 2.145156 16 H 5.890530 3.860381 3.386580 2.145846 1.082646 17 H 6.748009 3.385351 3.857295 3.383530 2.143175 18 H 6.184457 2.144680 3.384313 3.858359 3.385044 19 Al 8.577666 6.791511 6.983264 6.162588 4.958179 20 Cl 6.668867 5.526797 5.712764 5.147381 4.279818 21 Cl 10.211894 8.711854 8.964915 8.191208 7.028877 22 Cl 4.964377 5.650158 4.943224 3.992403 3.870895 23 Cl 7.750912 8.331595 8.040695 7.233861 6.697763 11 12 13 14 15 11 C 0.000000 12 C 1.388965 0.000000 13 H 3.386299 2.145230 0.000000 14 H 3.857186 3.383632 2.470193 0.000000 15 H 3.384395 3.858474 4.279980 2.470428 0.000000 16 H 2.144445 3.386050 4.943145 4.279952 2.472069 17 H 1.081814 2.145598 4.279849 4.938994 4.277361 18 H 2.144960 1.081885 2.470942 4.277547 4.940357 19 Al 4.687669 5.720908 7.659541 7.960457 6.647617 20 Cl 4.033694 4.729115 6.280830 6.570518 5.679935 21 Cl 6.706985 7.629196 9.505423 9.915476 8.644199 22 Cl 4.744221 5.564406 6.532223 5.417147 3.773768 23 Cl 7.049535 7.870319 9.115737 8.638869 7.261193 16 17 18 19 20 16 H 0.000000 17 H 2.468142 0.000000 18 H 4.278659 2.470778 0.000000 19 Al 4.510648 3.965766 5.902505 0.000000 20 Cl 4.207885 3.754587 4.991516 2.259001 0.000000 21 Cl 6.574805 5.949738 7.673979 2.089140 3.596662 22 Cl 3.542036 5.094617 6.401601 4.795867 3.617652 23 Cl 6.279785 6.934662 8.357120 4.307535 3.579808 21 22 23 21 Cl 0.000000 22 Cl 6.271807 0.000000 23 Cl 4.466533 3.604172 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.110370 -1.591718 -0.489552 2 17 0 2.186954 3.045849 -0.031810 3 17 0 2.433260 -0.168116 -1.636894 4 17 0 -3.222606 -1.249285 1.698158 5 6 0 -4.490506 -1.635080 0.766645 6 7 0 -5.399910 -1.908215 0.111535 7 6 0 -4.028736 2.242192 0.398059 8 6 0 -4.248426 1.429731 -0.705740 9 6 0 -3.214659 1.173432 -1.597377 10 6 0 -1.963024 1.736488 -1.388815 11 6 0 -1.745312 2.554053 -0.289032 12 6 0 -2.777237 2.804929 0.606186 13 1 0 -4.832276 2.434657 1.097840 14 1 0 -5.223391 0.989926 -0.867265 15 1 0 -3.385324 0.534624 -2.453841 16 1 0 -1.156556 1.537817 -2.083267 17 1 0 -0.770729 2.995686 -0.129429 18 1 0 -2.605243 3.440235 1.464836 19 13 0 2.654119 1.038187 0.277891 20 17 0 0.921425 -0.082044 1.197639 21 17 0 4.471967 0.490058 1.149378 22 17 0 -0.693413 -1.919426 -1.467644 23 17 0 2.234292 -3.247271 0.161904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2701607 0.1338123 0.1071089 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2405.2959234334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2405.2779986190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25370 LenP2D= 55465. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.35D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999979 0.000678 -0.000382 -0.006410 Ang= 0.74 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24299148. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2841. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2841 1420. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2841. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2375 108. Error on total polarization charges = 0.01980 SCF Done: E(RwB97XD) = -4031.90636869 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77495-101.74680-101.74446-101.69461-101.69327 Alpha occ. eigenvalues -- -101.69213-101.69053 -56.26690 -56.26658 -14.46171 Alpha occ. eigenvalues -- -10.39078 -10.29011 -10.28996 -10.28969 -10.28934 Alpha occ. eigenvalues -- -10.28902 -10.28873 -9.65878 -9.63432 -9.63211 Alpha occ. eigenvalues -- -9.58205 -9.58076 -9.57957 -9.57778 -7.40642 Alpha occ. eigenvalues -- -7.39599 -7.39597 -7.37620 -7.37556 -7.37395 Alpha occ. eigenvalues -- -7.37336 -7.37274 -7.37053 -7.32509 -7.32380 Alpha occ. eigenvalues -- -7.32260 -7.32140 -7.32125 -7.32083 -7.32013 Alpha occ. eigenvalues -- -7.31993 -7.31890 -7.31880 -7.31713 -7.31701 Alpha occ. eigenvalues -- -4.33374 -4.33328 -2.87451 -2.87405 -2.87321 Alpha occ. eigenvalues -- -2.87270 -2.87150 -2.87110 -1.06547 -1.00509 Alpha occ. eigenvalues -- -0.99134 -0.96583 -0.96254 -0.92782 -0.92443 Alpha occ. eigenvalues -- -0.91721 -0.91483 -0.84987 -0.84953 -0.69986 Alpha occ. eigenvalues -- -0.69952 -0.66208 -0.61920 -0.58306 -0.58248 Alpha occ. eigenvalues -- -0.54996 -0.53814 -0.53050 -0.52975 -0.52740 Alpha occ. eigenvalues -- -0.51219 -0.50939 -0.50722 -0.50681 -0.48968 Alpha occ. eigenvalues -- -0.48475 -0.48105 -0.47447 -0.46682 -0.46359 Alpha occ. eigenvalues -- -0.45321 -0.43686 -0.43508 -0.43134 -0.42703 Alpha occ. eigenvalues -- -0.42607 -0.42420 -0.42270 -0.41722 -0.41625 Alpha occ. eigenvalues -- -0.41486 -0.41268 -0.41188 -0.33671 -0.33666 Alpha virt. eigenvalues -- 0.03736 0.05121 0.05170 0.05580 0.06099 Alpha virt. eigenvalues -- 0.07182 0.07974 0.08096 0.08897 0.09929 Alpha virt. eigenvalues -- 0.10882 0.11571 0.12588 0.12633 0.14067 Alpha virt. eigenvalues -- 0.15430 0.16112 0.16395 0.17487 0.17782 Alpha virt. eigenvalues -- 0.18470 0.18890 0.19798 0.19871 0.20583 Alpha virt. eigenvalues -- 0.21121 0.21485 0.22147 0.23005 0.23729 Alpha virt. eigenvalues -- 0.23975 0.25089 0.25577 0.25678 0.27066 Alpha virt. eigenvalues -- 0.27188 0.27809 0.28897 0.29250 0.29537 Alpha virt. eigenvalues -- 0.29658 0.30059 0.30624 0.30822 0.31034 Alpha virt. eigenvalues -- 0.31214 0.32273 0.32508 0.33478 0.34390 Alpha virt. eigenvalues -- 0.34559 0.34858 0.36451 0.36610 0.36998 Alpha virt. eigenvalues -- 0.37948 0.38583 0.38995 0.39621 0.39998 Alpha virt. eigenvalues -- 0.40241 0.40917 0.41123 0.41286 0.41478 Alpha virt. eigenvalues -- 0.41865 0.42167 0.42413 0.42921 0.43404 Alpha virt. eigenvalues -- 0.43595 0.44537 0.45620 0.46376 0.47415 Alpha virt. eigenvalues -- 0.47945 0.48245 0.48530 0.49089 0.49655 Alpha virt. eigenvalues -- 0.49927 0.50331 0.50958 0.51180 0.51327 Alpha virt. eigenvalues -- 0.52019 0.52549 0.52631 0.53130 0.53954 Alpha virt. eigenvalues -- 0.54360 0.55085 0.55308 0.55910 0.56094 Alpha virt. eigenvalues -- 0.56549 0.57042 0.57516 0.57894 0.58478 Alpha virt. eigenvalues -- 0.58613 0.59600 0.60026 0.60202 0.60918 Alpha virt. eigenvalues -- 0.61334 0.61867 0.62936 0.63122 0.63665 Alpha virt. eigenvalues -- 0.64235 0.64829 0.65023 0.66071 0.66255 Alpha virt. eigenvalues -- 0.66523 0.66630 0.67516 0.68531 0.69315 Alpha virt. eigenvalues -- 0.70176 0.70925 0.71380 0.72008 0.72893 Alpha virt. eigenvalues -- 0.73617 0.75099 0.75530 0.76038 0.76372 Alpha virt. eigenvalues -- 0.76884 0.77835 0.78535 0.79354 0.80361 Alpha virt. eigenvalues -- 0.80658 0.81244 0.81918 0.83586 0.83643 Alpha virt. eigenvalues -- 0.84027 0.84255 0.84757 0.85565 0.86200 Alpha virt. eigenvalues -- 0.87196 0.87836 0.87945 0.88344 0.89311 Alpha virt. eigenvalues -- 0.89995 0.90555 0.93197 0.94268 0.95466 Alpha virt. eigenvalues -- 0.96879 0.97365 0.99559 1.00165 1.02179 Alpha virt. eigenvalues -- 1.04170 1.04873 1.05690 1.06519 1.06926 Alpha virt. eigenvalues -- 1.07217 1.08299 1.08682 1.09897 1.10347 Alpha virt. eigenvalues -- 1.11068 1.11494 1.11882 1.12325 1.13112 Alpha virt. eigenvalues -- 1.13514 1.14579 1.14975 1.15023 1.15276 Alpha virt. eigenvalues -- 1.16197 1.17367 1.17628 1.17976 1.18251 Alpha virt. eigenvalues -- 1.18527 1.18795 1.19571 1.20875 1.20983 Alpha virt. eigenvalues -- 1.21507 1.22472 1.24613 1.25438 1.26232 Alpha virt. eigenvalues -- 1.27017 1.27934 1.29065 1.29518 1.30979 Alpha virt. eigenvalues -- 1.32671 1.33737 1.34037 1.34500 1.35385 Alpha virt. eigenvalues -- 1.37719 1.38262 1.38890 1.41418 1.43238 Alpha virt. eigenvalues -- 1.43499 1.44813 1.45377 1.47318 1.47821 Alpha virt. eigenvalues -- 1.50790 1.55040 1.56961 1.57813 1.59026 Alpha virt. eigenvalues -- 1.59266 1.61664 1.63962 1.66721 1.66955 Alpha virt. eigenvalues -- 1.68193 1.69115 1.69962 1.72135 1.73170 Alpha virt. eigenvalues -- 1.76642 1.77104 1.80278 1.81994 1.82057 Alpha virt. eigenvalues -- 1.82351 1.82717 1.83040 1.83242 1.84438 Alpha virt. eigenvalues -- 1.84731 1.85299 1.86015 1.86166 1.86509 Alpha virt. eigenvalues -- 1.86718 1.87749 1.88121 1.88316 1.89203 Alpha virt. eigenvalues -- 1.89578 1.89764 1.90147 1.90331 1.91141 Alpha virt. eigenvalues -- 1.91399 1.94711 1.95251 1.95601 1.95750 Alpha virt. eigenvalues -- 1.96572 1.97565 1.97991 1.98577 1.98734 Alpha virt. eigenvalues -- 1.99706 2.00329 2.00715 2.01225 2.01641 Alpha virt. eigenvalues -- 2.02369 2.03330 2.03771 2.05356 2.05768 Alpha virt. eigenvalues -- 2.06207 2.06810 2.07967 2.09496 2.09985 Alpha virt. eigenvalues -- 2.10343 2.10506 2.11825 2.12128 2.12370 Alpha virt. eigenvalues -- 2.12846 2.13136 2.13402 2.13792 2.14133 Alpha virt. eigenvalues -- 2.14211 2.14339 2.14584 2.15095 2.15783 Alpha virt. eigenvalues -- 2.16440 2.16535 2.16876 2.16957 2.17184 Alpha virt. eigenvalues -- 2.17318 2.17851 2.18171 2.19543 2.20835 Alpha virt. eigenvalues -- 2.22757 2.25319 2.25518 2.25798 2.26225 Alpha virt. eigenvalues -- 2.27165 2.27489 2.28591 2.29144 2.30864 Alpha virt. eigenvalues -- 2.30976 2.31424 2.32412 2.32867 2.33278 Alpha virt. eigenvalues -- 2.34219 2.34278 2.34706 2.35433 2.35691 Alpha virt. eigenvalues -- 2.35837 2.36388 2.37096 2.37405 2.37728 Alpha virt. eigenvalues -- 2.38180 2.38415 2.38667 2.39264 2.39771 Alpha virt. eigenvalues -- 2.39949 2.41047 2.42028 2.43041 2.45196 Alpha virt. eigenvalues -- 2.45403 2.45971 2.46397 2.46999 2.47338 Alpha virt. eigenvalues -- 2.48588 2.48907 2.50599 2.51842 2.53628 Alpha virt. eigenvalues -- 2.53767 2.54848 2.55471 2.57450 2.58638 Alpha virt. eigenvalues -- 2.60422 2.61279 2.62096 2.66326 2.68090 Alpha virt. eigenvalues -- 2.69473 2.70096 2.71031 2.71248 2.72186 Alpha virt. eigenvalues -- 2.72958 2.74129 2.74946 2.78155 2.78367 Alpha virt. eigenvalues -- 2.78526 2.81230 2.83662 2.84257 2.85056 Alpha virt. eigenvalues -- 2.85240 2.86061 2.86841 2.87489 2.90806 Alpha virt. eigenvalues -- 2.91180 2.91739 2.92041 2.96860 2.97720 Alpha virt. eigenvalues -- 2.98168 2.98390 2.99379 2.99963 3.01339 Alpha virt. eigenvalues -- 3.02797 3.05979 3.06168 3.09087 3.11698 Alpha virt. eigenvalues -- 3.12951 3.13567 3.13703 3.14527 3.14803 Alpha virt. eigenvalues -- 3.14996 3.15487 3.16584 3.20422 3.21860 Alpha virt. eigenvalues -- 3.22620 3.23152 3.23883 3.27101 3.27637 Alpha virt. eigenvalues -- 3.30111 3.30713 3.31930 3.32364 3.34784 Alpha virt. eigenvalues -- 3.35523 3.38984 3.39768 3.39920 3.40210 Alpha virt. eigenvalues -- 3.40624 3.41280 3.42502 3.44626 3.49348 Alpha virt. eigenvalues -- 3.49668 3.49994 3.50704 3.52996 3.59477 Alpha virt. eigenvalues -- 3.59867 3.63551 3.64210 3.65350 3.68417 Alpha virt. eigenvalues -- 3.69348 3.71205 3.72822 3.77358 3.84605 Alpha virt. eigenvalues -- 3.84976 3.85592 3.86212 3.86649 3.86730 Alpha virt. eigenvalues -- 3.86829 3.88360 3.89659 3.90642 3.90977 Alpha virt. eigenvalues -- 3.91806 3.92463 3.92540 3.94056 3.95219 Alpha virt. eigenvalues -- 3.96698 3.97321 3.98106 4.00051 4.00177 Alpha virt. eigenvalues -- 4.02566 4.03567 4.04034 4.07155 4.07738 Alpha virt. eigenvalues -- 4.15736 4.18724 4.19418 4.23670 4.24428 Alpha virt. eigenvalues -- 4.24941 4.29973 4.32103 4.32626 4.33511 Alpha virt. eigenvalues -- 4.36062 4.36411 4.40415 4.40856 4.41056 Alpha virt. eigenvalues -- 4.41180 4.41874 4.48328 4.55365 4.56065 Alpha virt. eigenvalues -- 4.57564 4.57886 4.64183 4.67581 4.67624 Alpha virt. eigenvalues -- 4.69899 4.74317 4.74773 4.75574 4.76537 Alpha virt. eigenvalues -- 4.80031 4.85002 4.85725 4.86192 4.86993 Alpha virt. eigenvalues -- 4.87085 4.91223 4.96702 5.08012 5.08643 Alpha virt. eigenvalues -- 5.11097 5.13017 5.15241 5.22499 5.23159 Alpha virt. eigenvalues -- 5.30589 5.31499 5.32360 5.44436 5.45453 Alpha virt. eigenvalues -- 5.51392 5.53908 5.55998 5.63773 5.64033 Alpha virt. eigenvalues -- 5.64280 5.66929 5.68356 5.87630 5.87941 Alpha virt. eigenvalues -- 5.92099 5.93723 6.26754 6.27085 6.32457 Alpha virt. eigenvalues -- 6.89980 7.79884 7.86828 8.07657 8.09246 Alpha virt. eigenvalues -- 8.13187 8.13495 8.14007 8.14662 8.14987 Alpha virt. eigenvalues -- 8.16296 8.16511 8.17114 8.17492 8.18602 Alpha virt. eigenvalues -- 8.19014 8.19693 8.20435 8.21067 8.22347 Alpha virt. eigenvalues -- 8.23134 8.24345 8.25037 8.25448 8.27850 Alpha virt. eigenvalues -- 8.28747 8.29840 8.30432 8.30550 8.31165 Alpha virt. eigenvalues -- 8.31800 8.32607 8.33619 8.35473 8.35701 Alpha virt. eigenvalues -- 8.35899 8.45024 8.49641 9.42957 9.46592 Alpha virt. eigenvalues -- 9.49122 9.54637 9.55854 9.61888 10.79616 Alpha virt. eigenvalues -- 10.81875 10.83342 10.84392 10.85254 10.85930 Alpha virt. eigenvalues -- 10.87126 10.87381 10.88852 10.90024 10.93482 Alpha virt. eigenvalues -- 10.94155 11.03777 11.07797 11.09155 11.10681 Alpha virt. eigenvalues -- 11.20718 11.23178 11.27663 11.28954 11.43938 Alpha virt. eigenvalues -- 22.47738 22.63848 23.28589 23.29440 23.39368 Alpha virt. eigenvalues -- 23.40043 24.26207 24.98058 24.99411 25.03506 Alpha virt. eigenvalues -- 25.23988 25.29753 25.47180 26.65716 32.20929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927909 -0.001443 0.279293 0.001428 -0.000128 -0.000028 2 Cl -0.001443 16.774364 -0.011116 0.000000 0.000000 -0.000000 3 Cl 0.279293 -0.011116 16.635647 -0.000000 0.000000 -0.000000 4 Cl 0.001428 0.000000 -0.000000 16.504965 0.406754 -0.049909 5 C -0.000128 0.000000 0.000000 0.406754 4.779353 0.846773 6 N -0.000028 -0.000000 -0.000000 -0.049909 0.846773 6.305607 7 C -0.000026 0.000017 -0.000002 0.002401 -0.001416 -0.000747 8 C -0.000085 -0.000001 0.000003 -0.003695 0.005297 -0.003685 9 C 0.000217 0.000019 -0.000161 0.000304 -0.000386 -0.000917 10 C 0.000543 0.000679 -0.000740 -0.000354 -0.000348 0.000006 11 C 0.000595 -0.007353 0.000188 0.001365 0.000090 0.000023 12 C -0.000011 0.000147 0.000029 -0.002361 -0.000394 -0.000011 13 H 0.000000 0.000000 -0.000000 0.000086 0.000240 0.000043 14 H -0.000002 -0.000000 0.000000 -0.000149 -0.001496 0.002954 15 H 0.000043 -0.000000 -0.000004 -0.000219 0.000332 0.000285 16 H 0.000333 0.000677 0.000955 -0.000001 -0.000011 -0.000002 17 H 0.000062 0.007336 0.000037 -0.000000 -0.000001 0.000000 18 H -0.000005 0.000034 0.000000 -0.000175 0.000000 0.000001 19 Al 0.015643 0.480995 0.270427 -0.000008 0.000001 -0.000000 20 Cl 0.266385 -0.012061 -0.041201 -0.000062 -0.000009 -0.000000 21 Cl -0.000826 -0.013364 -0.016029 0.000000 0.000000 0.000000 22 Cl 0.485198 0.000003 -0.011537 -0.000856 0.001426 -0.000083 23 Cl 0.481952 -0.000005 -0.013818 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000026 -0.000085 0.000217 0.000543 0.000595 -0.000011 2 Cl 0.000017 -0.000001 0.000019 0.000679 -0.007353 0.000147 3 Cl -0.000002 0.000003 -0.000161 -0.000740 0.000188 0.000029 4 Cl 0.002401 -0.003695 0.000304 -0.000354 0.001365 -0.002361 5 C -0.001416 0.005297 -0.000386 -0.000348 0.000090 -0.000394 6 N -0.000747 -0.003685 -0.000917 0.000006 0.000023 -0.000011 7 C 4.965369 0.426868 -0.051545 -0.032512 -0.038175 0.465613 8 C 0.426868 5.087336 0.422237 -0.018528 -0.053488 -0.031421 9 C -0.051545 0.422237 4.955877 0.441252 -0.036431 -0.021581 10 C -0.032512 -0.018528 0.441252 5.032564 0.415723 -0.031038 11 C -0.038175 -0.053488 -0.036431 0.415723 5.009361 0.460379 12 C 0.465613 -0.031421 -0.021581 -0.031038 0.460379 4.934791 13 H 0.446612 -0.040865 0.007398 -0.002737 0.008553 -0.039518 14 H -0.038499 0.448208 -0.041171 0.007639 -0.002935 0.007038 15 H 0.007838 -0.038463 0.445731 -0.042238 0.008477 -0.002798 16 H -0.002140 0.007150 -0.036824 0.441492 -0.037111 0.006744 17 H 0.004854 -0.001557 0.003467 -0.042792 0.429773 -0.024227 18 H -0.035944 0.007044 -0.002034 0.007267 -0.035528 0.439684 19 Al -0.000010 -0.000001 -0.000127 0.000588 0.000345 0.000282 20 Cl -0.000174 0.000074 -0.000250 0.000694 -0.003242 0.001393 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000011 0.000000 22 Cl 0.000160 -0.001284 0.000360 -0.003911 0.000686 -0.000111 23 Cl 0.000000 -0.000000 0.000005 -0.000026 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000043 0.000333 0.000062 -0.000005 2 Cl 0.000000 -0.000000 -0.000000 0.000677 0.007336 0.000034 3 Cl -0.000000 0.000000 -0.000004 0.000955 0.000037 0.000000 4 Cl 0.000086 -0.000149 -0.000219 -0.000001 -0.000000 -0.000175 5 C 0.000240 -0.001496 0.000332 -0.000011 -0.000001 0.000000 6 N 0.000043 0.002954 0.000285 -0.000002 0.000000 0.000001 7 C 0.446612 -0.038499 0.007838 -0.002140 0.004854 -0.035944 8 C -0.040865 0.448208 -0.038463 0.007150 -0.001557 0.007044 9 C 0.007398 -0.041171 0.445731 -0.036824 0.003467 -0.002034 10 C -0.002737 0.007639 -0.042238 0.441492 -0.042792 0.007267 11 C 0.008553 -0.002935 0.008477 -0.037111 0.429773 -0.035528 12 C -0.039518 0.007038 -0.002798 0.006744 -0.024227 0.439684 13 H 0.487732 -0.004015 -0.000119 0.000034 -0.000166 -0.004238 14 H -0.004015 0.477776 -0.004025 -0.000113 0.000040 -0.000122 15 H -0.000119 -0.004025 0.488426 -0.004117 -0.000116 0.000030 16 H 0.000034 -0.000113 -0.004117 0.488728 -0.004183 -0.000120 17 H -0.000166 0.000040 -0.000116 -0.004183 0.478115 -0.003681 18 H -0.004238 -0.000122 0.000030 -0.000120 -0.003681 0.487154 19 Al 0.000000 0.000000 -0.000007 0.000422 -0.000575 0.000013 20 Cl -0.000001 -0.000000 0.000004 -0.000155 -0.000056 0.000005 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000014 -0.000000 22 Cl -0.000000 -0.000022 0.001731 0.000948 0.000029 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015643 0.266385 -0.000826 0.485198 0.481952 2 Cl 0.480995 -0.012061 -0.013364 0.000003 -0.000005 3 Cl 0.270427 -0.041201 -0.016029 -0.011537 -0.013818 4 Cl -0.000008 -0.000062 0.000000 -0.000856 -0.000007 5 C 0.000001 -0.000009 0.000000 0.001426 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000083 0.000000 7 C -0.000010 -0.000174 0.000000 0.000160 0.000000 8 C -0.000001 0.000074 0.000000 -0.001284 -0.000000 9 C -0.000127 -0.000250 -0.000000 0.000360 0.000005 10 C 0.000588 0.000694 -0.000004 -0.003911 -0.000026 11 C 0.000345 -0.003242 -0.000011 0.000686 0.000008 12 C 0.000282 0.001393 0.000000 -0.000111 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000022 -0.000000 15 H -0.000007 0.000004 -0.000000 0.001731 0.000000 16 H 0.000422 -0.000155 -0.000001 0.000948 -0.000002 17 H -0.000575 -0.000056 0.000014 0.000029 0.000000 18 H 0.000013 0.000005 -0.000000 -0.000001 -0.000000 19 Al 10.928657 0.279828 0.486559 -0.001355 -0.001555 20 Cl 0.279828 16.638277 -0.012894 -0.010896 -0.013707 21 Cl 0.486559 -0.012894 16.780120 -0.000006 -0.000227 22 Cl -0.001355 -0.010896 -0.000006 16.768920 -0.014340 23 Cl -0.001555 -0.013707 -0.000227 -0.014340 16.795756 Mulliken charges: 1 1 Al 0.542953 2 Cl -0.218927 3 Cl -0.091970 4 Cl 0.140492 5 C -0.036078 6 N -0.100309 7 C -0.118544 8 C -0.211145 9 C -0.085441 10 C -0.173219 11 C -0.121292 12 C -0.162630 13 H 0.140962 14 H 0.148893 15 H 0.139208 16 H 0.137296 17 H 0.153629 18 H 0.140615 19 Al 0.539878 20 Cl -0.091952 21 Cl -0.223331 22 Cl -0.215059 23 Cl -0.234031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.542953 2 Cl -0.218927 3 Cl -0.091970 4 Cl 0.140492 5 C -0.036078 6 N -0.100309 7 C 0.022418 8 C -0.062252 9 C 0.053768 10 C -0.035922 11 C 0.032337 12 C -0.022015 19 Al 0.539878 20 Cl -0.091952 21 Cl -0.223331 22 Cl -0.215059 23 Cl -0.234031 Electronic spatial extent (au): = 9681.5040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1297 Y= 1.7450 Z= 1.9125 Tot= 3.3524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.1099 YY= -174.2520 ZZ= -149.7223 XY= -6.8043 XZ= -15.3075 YZ= 0.6991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4152 YY= -2.5573 ZZ= 21.9724 XY= -6.8043 XZ= -15.3075 YZ= 0.6991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 134.1917 YYY= -6.2038 ZZZ= 12.4248 XYY= 19.6565 XXY= 57.5393 XXZ= 15.0639 XZZ= 0.8547 YZZ= -8.0558 YYZ= 24.2912 XYZ= -1.5739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9327.6302 YYYY= -3687.9525 ZZZZ= -1188.2540 XXXY= -390.9529 XXXZ= -257.1336 YYYX= 41.0264 YYYZ= 39.8293 ZZZX= -60.1743 ZZZY= 8.6461 XXYY= -2183.5616 XXZZ= -1505.3815 YYZZ= -783.8780 XXYZ= 7.1433 YYXZ= -86.8034 ZZXY= 25.0360 N-N= 2.405277998619D+03 E-N=-1.438306368357D+04 KE= 4.024844171278D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25370 LenP2D= 55465. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002273541 0.003973370 0.001907164 2 17 -0.000179855 0.000150379 0.000183628 3 17 -0.000106571 -0.000139679 -0.001063208 4 17 -0.000517401 0.000092048 -0.000349188 5 6 0.008112208 0.000779168 -0.002437786 6 7 -0.008207569 -0.000676824 0.002559713 7 6 0.000137872 -0.000264002 0.000447821 8 6 0.000011835 0.000214356 -0.000733451 9 6 0.000453352 -0.000256072 0.000514041 10 6 -0.000175288 0.000406106 -0.000343850 11 6 -0.000132058 -0.000370478 0.000645539 12 6 -0.000399613 0.000167603 -0.000317609 13 1 -0.000085335 0.000070027 -0.000428869 14 1 0.000092743 0.000073611 -0.000096313 15 1 0.000014099 0.000122432 -0.000021579 16 1 0.000040362 0.000035820 0.000281168 17 1 -0.000107499 0.000137421 0.000177400 18 1 -0.000123134 -0.000068478 0.000169246 19 13 -0.000498833 0.000320103 -0.002293417 20 17 0.000073466 0.000718424 0.001188131 21 17 0.000335624 -0.000874687 0.001180872 22 17 0.001733851 -0.000562627 -0.000151984 23 17 0.001801286 -0.004048019 -0.001017469 ------------------------------------------------------------------- Cartesian Forces: Max 0.008207569 RMS 0.001743779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 57 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 56 57 DE= -2.81D-04 DEPred=-3.18D-04 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 6.8104D-01 1.2579D+00 Trust test= 8.82D-01 RLast= 4.19D-01 DXMaxT set to 6.81D-01 ITU= 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 ITU= 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 ITU= 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Linear search step of 0.839 exceeds DXMaxT= 0.681 but not scaled. Quartic linear search produced a step of 2.00000. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.73715 -0.00227 -0.13760 0.00000 -0.13760 -3.87475 Y1 5.29578 0.00397 0.07492 0.00000 0.07492 5.37071 Z1 -1.09325 0.00191 0.00958 0.00000 0.00958 -1.08368 X2 -7.37292 -0.00018 -0.06529 0.00000 -0.06529 -7.43821 Y2 -2.92646 0.00015 0.13507 0.00000 0.13507 -2.79139 Z2 -2.02388 0.00018 -0.12104 0.00000 -0.12104 -2.14492 X3 -5.99298 -0.00011 -0.20114 0.00000 -0.20114 -6.19412 Y3 3.38321 -0.00014 0.19755 0.00000 0.19755 3.58076 Z3 -4.16587 -0.00106 -0.04918 0.00000 -0.04918 -4.21505 X4 2.84143 -0.00052 -0.12772 0.00000 -0.12772 2.71370 Y4 2.62672 0.00009 -0.01477 0.00000 -0.01477 2.61195 Z4 4.75090 -0.00035 -0.02836 0.00000 -0.02836 4.72254 X5 5.70396 0.00811 -0.10556 0.00000 -0.10556 5.59840 Y5 3.03002 0.00078 -0.09409 0.00000 -0.09409 2.93594 Z5 3.74383 -0.00244 -0.02135 0.00000 -0.02135 3.72248 X6 7.74949 -0.00821 -0.09893 0.00000 -0.09893 7.65056 Y6 3.31031 -0.00068 -0.14521 0.00000 -0.14521 3.16510 Z6 3.04414 0.00256 -0.02083 0.00000 -0.02083 3.02331 X7 3.82523 0.00014 0.16842 0.00000 0.16842 3.99365 Y7 -3.87165 -0.00026 -0.06637 0.00000 -0.06637 -3.93803 Z7 1.80257 0.00045 -0.00066 0.00000 -0.00066 1.80191 X8 5.02788 0.00001 0.13286 0.00000 0.13286 5.16074 Y8 -2.25478 0.00021 -0.05758 0.00000 -0.05758 -2.31236 Z8 0.12333 -0.00073 -0.02119 0.00000 -0.02119 0.10215 X9 3.69806 0.00045 0.08332 0.00000 0.08332 3.78138 Y9 -1.22835 -0.00026 -0.04046 0.00000 -0.04046 -1.26881 Z9 -1.89358 0.00051 0.01517 0.00000 0.01517 -1.87841 X10 1.16846 -0.00018 0.06904 0.00000 0.06904 1.23750 Y10 -1.83151 0.00041 -0.03034 0.00000 -0.03034 -1.86185 Z10 -2.23885 -0.00034 0.07496 0.00000 0.07496 -2.16389 X11 -0.03026 -0.00013 0.10218 0.00000 0.10218 0.07193 Y11 -3.45780 -0.00037 -0.03594 0.00000 -0.03594 -3.49373 Z11 -0.56740 0.00065 0.09785 0.00000 0.09785 -0.46955 X12 1.29620 -0.00040 0.15332 0.00000 0.15332 1.44952 Y12 -4.47420 0.00017 -0.05561 0.00000 -0.05561 -4.52981 Z12 1.45666 -0.00032 0.05933 0.00000 0.05933 1.51600 X13 4.85770 -0.00009 0.20693 0.00000 0.20693 5.06463 Y13 -4.65829 0.00007 -0.08264 0.00000 -0.08264 -4.74093 Z13 3.38434 -0.00043 -0.03040 0.00000 -0.03040 3.35394 X14 6.99823 0.00009 0.14387 0.00000 0.14387 7.14211 Y14 -1.78289 0.00007 -0.06560 0.00000 -0.06560 -1.84849 Z14 0.39431 -0.00010 -0.06812 0.00000 -0.06812 0.32618 X15 4.63426 0.00001 0.05826 0.00000 0.05826 4.69252 Y15 0.04162 0.00012 -0.03825 0.00000 -0.03825 0.00338 Z15 -3.19415 -0.00002 -0.00414 0.00000 -0.00414 -3.19829 X16 0.13006 0.00004 0.03417 0.00000 0.03417 0.16424 Y16 -1.03332 0.00004 -0.02241 0.00000 -0.02241 -1.05573 Z16 -3.81058 0.00028 0.09967 0.00000 0.09967 -3.71091 X17 -1.99955 -0.00011 0.09097 0.00000 0.09097 -1.90858 Y17 -3.93285 0.00014 -0.02801 0.00000 -0.02801 -3.96086 Z17 -0.84218 0.00018 0.14292 0.00000 0.14292 -0.69926 X18 0.35764 -0.00012 0.18283 0.00000 0.18283 0.54047 Y18 -5.73762 -0.00007 -0.06500 0.00000 -0.06500 -5.80262 Z18 2.76155 0.00017 0.07437 0.00000 0.07437 2.83592 X19 -7.72701 -0.00050 -0.16676 0.00000 -0.16676 -7.89376 Y19 0.89207 0.00032 0.12335 0.00000 0.12335 1.01542 Z19 -1.12432 -0.00229 -0.12088 0.00000 -0.12088 -1.24521 X20 -4.71875 0.00007 -0.20909 0.00000 -0.20909 -4.92784 Y20 2.13279 0.00072 0.11725 0.00000 0.11725 2.25004 Z20 1.63873 0.00119 -0.01286 0.00000 -0.01286 1.62587 X21 -11.24963 0.00034 -0.17536 0.00000 -0.17536 -11.42499 Y21 2.42818 -0.00087 0.04761 0.00000 0.04761 2.47579 Z21 -0.22020 0.00118 0.02365 0.00000 0.02365 -0.19655 X22 0.09197 0.00173 -0.13500 0.00000 -0.13500 -0.04303 Y22 5.39829 -0.00056 -0.00632 0.00000 -0.00632 5.39197 Z22 -1.95703 -0.00015 -0.04872 0.00000 -0.04872 -2.00575 X23 -5.55232 0.00180 -0.00374 0.00000 -0.00374 -5.55606 Y23 8.65073 -0.00405 0.15284 0.00000 0.15284 8.80357 Z23 0.03094 -0.00102 -0.04978 0.00000 -0.04978 -0.01884 Item Value Threshold Converged? Maximum Force 0.008208 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.209085 0.001800 NO RMS Displacement 0.100953 0.001200 NO Predicted change in Energy=-2.543031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.050428 2.842055 -0.573457 2 17 0 -3.936132 -1.477141 -1.135041 3 17 0 -3.277787 1.894855 -2.230510 4 17 0 1.436030 1.382183 2.499063 5 6 0 2.962544 1.553630 1.969852 6 7 0 4.048501 1.674900 1.599868 7 6 0 2.113351 -2.083915 0.953530 8 6 0 2.730948 -1.223648 0.054054 9 6 0 2.001021 -0.671425 -0.994013 10 6 0 0.654856 -0.985250 -1.145079 11 6 0 0.038063 -1.848803 -0.248473 12 6 0 0.767052 -2.397071 0.802231 13 1 0 2.680087 -2.508791 1.774827 14 1 0 3.779439 -0.978181 0.172608 15 1 0 2.483174 0.001786 -1.692461 16 1 0 0.086912 -0.558668 -1.963729 17 1 0 -1.009979 -2.095996 -0.370035 18 1 0 0.286004 -3.070615 1.500704 19 13 0 -4.177200 0.537339 -0.658935 20 17 0 -2.607700 1.190670 0.860373 21 17 0 -6.045843 1.310133 -0.104012 22 17 0 -0.022771 2.853306 -1.061395 23 17 0 -2.940141 4.658647 -0.009969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.746231 0.000000 3 Cl 2.269233 3.606081 0.000000 4 Cl 4.871036 7.088199 6.697145 0.000000 5 C 5.767005 8.149703 7.530020 1.624717 0.000000 6 N 6.578946 9.009409 8.270107 2.778352 1.153645 7 C 6.628267 6.428573 7.418428 3.855032 3.871146 8 C 6.307556 6.777032 7.144871 3.800689 3.381892 9 C 5.379186 5.993234 5.998376 4.091222 3.828823 10 C 4.721608 4.617275 4.993880 4.415286 4.634019 11 C 5.145051 4.088809 5.379432 4.465707 5.005008 12 C 6.105666 5.169065 6.631656 4.196372 4.668144 13 H 7.518229 7.301095 8.422059 4.148720 4.076896 14 H 7.009862 7.841489 7.989602 4.058975 3.210524 15 H 5.465605 6.611008 6.087846 4.535513 4.006314 16 H 4.250410 4.208942 4.172785 5.050102 5.310755 17 H 5.050570 3.087165 4.952898 5.129563 5.880118 18 H 6.687355 5.226159 7.160897 4.706027 5.363544 19 Al 3.137225 2.083968 2.263104 6.495772 7.675891 20 Cl 2.256877 3.586590 3.240130 4.367348 5.691248 21 Cl 4.304707 3.644557 3.539213 7.922096 9.247229 22 Cl 2.085571 5.837173 3.588953 4.119364 4.448564 23 Cl 2.099789 6.317094 3.561370 6.015091 6.957191 6 7 8 9 10 6 N 0.000000 7 C 4.276827 0.000000 8 C 3.539360 1.389440 0.000000 9 C 4.052855 2.408458 1.391469 0.000000 10 C 5.111552 2.781804 2.409338 1.390492 0.000000 11 C 5.649466 2.409753 2.781002 2.407333 1.389265 12 C 5.290093 1.390496 2.406985 2.779753 2.407871 13 H 4.405274 1.084545 2.148311 3.391684 3.866341 14 H 3.024616 2.146704 1.083349 2.148925 3.391073 15 H 4.011108 3.389423 2.147881 1.083289 2.148631 16 H 5.777737 3.865648 3.391839 2.148692 1.083845 17 H 6.609720 3.392221 3.864631 3.388934 2.146188 18 H 6.056907 2.147596 3.388485 3.862772 3.388947 19 Al 8.605719 7.003002 7.164631 6.304268 5.089536 20 Cl 6.714636 5.746295 5.914409 5.305322 4.404627 21 Cl 10.243634 8.900022 9.136579 8.334908 7.159048 22 Cl 5.004619 5.744483 5.044675 4.064972 3.898807 23 Cl 7.767589 8.481052 8.171092 7.334377 6.787198 11 12 13 14 15 11 C 0.000000 12 C 1.391403 0.000000 13 H 3.392584 2.148983 0.000000 14 H 3.864349 3.388828 2.473549 0.000000 15 H 3.389446 3.863040 4.285307 2.473686 0.000000 16 H 2.146843 3.390111 4.950186 4.286571 2.475836 17 H 1.083639 2.150045 4.288056 4.947980 4.283879 18 H 2.148004 1.083020 2.474353 4.283247 4.946059 19 Al 4.861131 5.932234 7.888250 8.142259 6.761329 20 Cl 4.179473 4.925873 6.517893 6.780301 5.817852 21 Cl 6.856650 7.808981 9.708557 10.092030 8.773771 22 Cl 4.772250 5.627022 6.640910 5.537134 3.848268 23 Cl 7.160550 8.011623 9.281413 8.772680 7.343669 16 17 18 19 20 16 H 0.000000 17 H 2.471115 0.000000 18 H 4.283901 2.475705 0.000000 19 Al 4.591989 4.129068 6.132011 0.000000 20 Cl 4.277460 3.856007 5.190577 2.280015 0.000000 21 Cl 6.675451 6.085426 7.865008 2.096897 3.572833 22 Cl 3.530977 5.093932 6.461619 4.773359 3.624832 23 Cl 6.340394 7.034229 8.510677 4.351626 3.590944 21 22 23 21 Cl 0.000000 22 Cl 6.290895 0.000000 23 Cl 4.568017 3.588287 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.182980 -1.570161 -0.464553 2 17 0 2.115482 3.068134 -0.085909 3 17 0 2.519651 -0.161408 -1.638497 4 17 0 -3.170060 -1.302096 1.704820 5 6 0 -4.447569 -1.685716 0.777184 6 7 0 -5.358083 -1.958933 0.123567 7 6 0 -4.231421 2.158879 0.379513 8 6 0 -4.406104 1.341332 -0.730282 9 6 0 -3.342781 1.107715 -1.596858 10 6 0 -2.106785 1.697358 -1.355812 11 6 0 -1.932928 2.518368 -0.248665 12 6 0 -2.995092 2.747935 0.620305 13 1 0 -5.057922 2.335355 1.059212 14 1 0 -5.368764 0.880934 -0.917270 15 1 0 -3.479682 0.467333 -2.459809 16 1 0 -1.279384 1.519062 -2.032819 17 1 0 -0.970373 2.980806 -0.064514 18 1 0 -2.859316 3.388420 1.483020 19 13 0 2.688245 1.090933 0.238963 20 17 0 0.994247 -0.078912 1.218911 21 17 0 4.497442 0.622457 1.189917 22 17 0 -0.614080 -1.902590 -1.469378 23 17 0 2.302740 -3.242330 0.134699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2696720 0.1304104 0.1050280 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2391.6114638486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2391.5939408351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25208 LenP2D= 55049. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.58D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999928 0.001517 -0.000734 -0.011918 Ang= 1.38 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24333312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2682 1741. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1887 947. Error on total polarization charges = 0.01987 SCF Done: E(RwB97XD) = -4031.90630125 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77504-101.74722-101.74596-101.69513-101.69238 Alpha occ. eigenvalues -- -101.69213-101.69040 -56.26840 -56.26667 -14.46184 Alpha occ. eigenvalues -- -10.39104 -10.29102 -10.29085 -10.29062 -10.29024 Alpha occ. eigenvalues -- -10.28992 -10.28977 -9.65874 -9.63466 -9.63351 Alpha occ. eigenvalues -- -9.58253 -9.57978 -9.57944 -9.57772 -7.40642 Alpha occ. eigenvalues -- -7.39595 -7.39594 -7.37649 -7.37595 -7.37532 Alpha occ. eigenvalues -- -7.37482 -7.37307 -7.37192 -7.32559 -7.32282 Alpha occ. eigenvalues -- -7.32250 -7.32187 -7.32173 -7.32076 -7.31915 Alpha occ. eigenvalues -- -7.31895 -7.31877 -7.31867 -7.31708 -7.31695 Alpha occ. eigenvalues -- -4.33501 -4.33334 -2.87578 -2.87454 -2.87409 Alpha occ. eigenvalues -- -2.87276 -2.87272 -2.87119 -1.06455 -1.00464 Alpha occ. eigenvalues -- -0.99132 -0.96675 -0.96161 -0.92753 -0.92386 Alpha occ. eigenvalues -- -0.91696 -0.91446 -0.84949 -0.84894 -0.69965 Alpha occ. eigenvalues -- -0.69909 -0.66149 -0.61843 -0.58349 -0.58214 Alpha occ. eigenvalues -- -0.55001 -0.53765 -0.52998 -0.52930 -0.52732 Alpha occ. eigenvalues -- -0.51148 -0.50894 -0.50723 -0.50678 -0.48965 Alpha occ. eigenvalues -- -0.48419 -0.48143 -0.47434 -0.46762 -0.46417 Alpha occ. eigenvalues -- -0.45292 -0.43601 -0.43482 -0.43112 -0.42717 Alpha occ. eigenvalues -- -0.42616 -0.42402 -0.42265 -0.41742 -0.41651 Alpha occ. eigenvalues -- -0.41468 -0.41353 -0.41112 -0.33673 -0.33632 Alpha virt. eigenvalues -- 0.03721 0.05069 0.05148 0.05474 0.06047 Alpha virt. eigenvalues -- 0.07101 0.07910 0.08099 0.08801 0.09994 Alpha virt. eigenvalues -- 0.10417 0.11682 0.12489 0.12694 0.14062 Alpha virt. eigenvalues -- 0.15407 0.16121 0.16307 0.17476 0.17735 Alpha virt. eigenvalues -- 0.18390 0.18839 0.19565 0.19850 0.20303 Alpha virt. eigenvalues -- 0.21091 0.21370 0.22041 0.22837 0.23862 Alpha virt. eigenvalues -- 0.24162 0.25084 0.25423 0.25740 0.26984 Alpha virt. eigenvalues -- 0.27221 0.27880 0.28857 0.29237 0.29525 Alpha virt. eigenvalues -- 0.29552 0.30001 0.30567 0.30869 0.31000 Alpha virt. eigenvalues -- 0.31224 0.32066 0.32444 0.33508 0.34331 Alpha virt. eigenvalues -- 0.34488 0.35062 0.36234 0.36651 0.36915 Alpha virt. eigenvalues -- 0.37915 0.38762 0.39099 0.39262 0.40066 Alpha virt. eigenvalues -- 0.40168 0.40750 0.41072 0.41335 0.41452 Alpha virt. eigenvalues -- 0.41772 0.42142 0.42349 0.42803 0.43129 Alpha virt. eigenvalues -- 0.43590 0.44409 0.45589 0.46278 0.47134 Alpha virt. eigenvalues -- 0.47800 0.48030 0.48218 0.48875 0.49550 Alpha virt. eigenvalues -- 0.49759 0.50171 0.50688 0.51092 0.51350 Alpha virt. eigenvalues -- 0.51880 0.52432 0.52517 0.53037 0.53739 Alpha virt. eigenvalues -- 0.54071 0.54719 0.55075 0.55507 0.55846 Alpha virt. eigenvalues -- 0.56642 0.57001 0.57281 0.57655 0.58170 Alpha virt. eigenvalues -- 0.58778 0.59208 0.59552 0.60068 0.60594 Alpha virt. eigenvalues -- 0.60971 0.61616 0.62506 0.62964 0.63577 Alpha virt. eigenvalues -- 0.64270 0.64575 0.65014 0.65513 0.66162 Alpha virt. eigenvalues -- 0.66348 0.66543 0.67395 0.68426 0.68837 Alpha virt. eigenvalues -- 0.69953 0.70621 0.71195 0.71943 0.72930 Alpha virt. eigenvalues -- 0.73511 0.74831 0.75232 0.75899 0.76071 Alpha virt. eigenvalues -- 0.76777 0.77151 0.78223 0.78604 0.79922 Alpha virt. eigenvalues -- 0.80596 0.81166 0.81616 0.83525 0.83661 Alpha virt. eigenvalues -- 0.83948 0.84129 0.84831 0.85466 0.85993 Alpha virt. eigenvalues -- 0.87211 0.87481 0.87847 0.88244 0.89036 Alpha virt. eigenvalues -- 0.89879 0.90327 0.93114 0.94133 0.95113 Alpha virt. eigenvalues -- 0.96654 0.97511 0.99710 0.99992 1.01602 Alpha virt. eigenvalues -- 1.04087 1.04743 1.05351 1.06324 1.07169 Alpha virt. eigenvalues -- 1.07671 1.07993 1.08572 1.09438 1.10603 Alpha virt. eigenvalues -- 1.10885 1.11300 1.11618 1.11957 1.12424 Alpha virt. eigenvalues -- 1.12952 1.14321 1.14736 1.14908 1.15085 Alpha virt. eigenvalues -- 1.15975 1.17050 1.17526 1.17607 1.17917 Alpha virt. eigenvalues -- 1.18528 1.18631 1.19386 1.20168 1.20698 Alpha virt. eigenvalues -- 1.21463 1.22122 1.24468 1.25053 1.26317 Alpha virt. eigenvalues -- 1.27199 1.27887 1.29186 1.29394 1.30608 Alpha virt. eigenvalues -- 1.32608 1.33786 1.33916 1.34378 1.35206 Alpha virt. eigenvalues -- 1.37404 1.38032 1.38586 1.40864 1.42991 Alpha virt. eigenvalues -- 1.43245 1.44582 1.45211 1.46841 1.47839 Alpha virt. eigenvalues -- 1.50640 1.54816 1.56499 1.57763 1.58561 Alpha virt. eigenvalues -- 1.59372 1.61665 1.63792 1.66540 1.67168 Alpha virt. eigenvalues -- 1.68450 1.69057 1.69674 1.72213 1.73241 Alpha virt. eigenvalues -- 1.76545 1.76892 1.80033 1.81822 1.81916 Alpha virt. eigenvalues -- 1.82290 1.82627 1.82906 1.83223 1.84049 Alpha virt. eigenvalues -- 1.84691 1.85267 1.85980 1.86195 1.86480 Alpha virt. eigenvalues -- 1.86884 1.87300 1.87633 1.88016 1.88682 Alpha virt. eigenvalues -- 1.89453 1.89612 1.89853 1.90415 1.90715 Alpha virt. eigenvalues -- 1.90886 1.94575 1.95124 1.95585 1.95708 Alpha virt. eigenvalues -- 1.96483 1.97193 1.97755 1.98276 1.98734 Alpha virt. eigenvalues -- 1.99690 2.00115 2.00653 2.01184 2.01406 Alpha virt. eigenvalues -- 2.02151 2.02544 2.03638 2.05242 2.05501 Alpha virt. eigenvalues -- 2.05937 2.06118 2.08039 2.09073 2.09917 Alpha virt. eigenvalues -- 2.10335 2.10432 2.11324 2.11894 2.12129 Alpha virt. eigenvalues -- 2.12604 2.12781 2.13355 2.13567 2.13756 Alpha virt. eigenvalues -- 2.14101 2.14233 2.14393 2.15048 2.15661 Alpha virt. eigenvalues -- 2.16428 2.16521 2.16803 2.16826 2.16996 Alpha virt. eigenvalues -- 2.17130 2.17722 2.17806 2.19172 2.20373 Alpha virt. eigenvalues -- 2.22619 2.25021 2.25274 2.25410 2.26043 Alpha virt. eigenvalues -- 2.26980 2.27441 2.28418 2.28963 2.30702 Alpha virt. eigenvalues -- 2.31068 2.31227 2.32160 2.32968 2.33296 Alpha virt. eigenvalues -- 2.33910 2.34235 2.34625 2.35310 2.35582 Alpha virt. eigenvalues -- 2.35662 2.36332 2.36854 2.37097 2.37237 Alpha virt. eigenvalues -- 2.37709 2.38302 2.38619 2.39184 2.39631 Alpha virt. eigenvalues -- 2.39896 2.40777 2.41809 2.42718 2.44662 Alpha virt. eigenvalues -- 2.45016 2.45668 2.46019 2.46647 2.47241 Alpha virt. eigenvalues -- 2.48383 2.48641 2.50012 2.51900 2.53304 Alpha virt. eigenvalues -- 2.53531 2.54507 2.54885 2.56967 2.58212 Alpha virt. eigenvalues -- 2.60139 2.60641 2.61272 2.66108 2.67942 Alpha virt. eigenvalues -- 2.68597 2.69724 2.70957 2.71228 2.72176 Alpha virt. eigenvalues -- 2.72791 2.73265 2.74447 2.77748 2.78071 Alpha virt. eigenvalues -- 2.78449 2.80705 2.83398 2.83902 2.84718 Alpha virt. eigenvalues -- 2.85013 2.85685 2.86170 2.86805 2.90705 Alpha virt. eigenvalues -- 2.90863 2.91383 2.91875 2.96505 2.96944 Alpha virt. eigenvalues -- 2.98005 2.98182 2.99268 2.99968 3.01012 Alpha virt. eigenvalues -- 3.02917 3.05626 3.05928 3.09070 3.11590 Alpha virt. eigenvalues -- 3.12767 3.13207 3.13482 3.14279 3.14519 Alpha virt. eigenvalues -- 3.14762 3.15304 3.16710 3.20490 3.21580 Alpha virt. eigenvalues -- 3.22646 3.23110 3.23709 3.26726 3.27061 Alpha virt. eigenvalues -- 3.29633 3.31404 3.31979 3.32250 3.34609 Alpha virt. eigenvalues -- 3.35311 3.38953 3.39498 3.39708 3.39981 Alpha virt. eigenvalues -- 3.40243 3.41207 3.42358 3.44172 3.49172 Alpha virt. eigenvalues -- 3.49654 3.49824 3.50461 3.52766 3.59095 Alpha virt. eigenvalues -- 3.59464 3.63058 3.63847 3.65029 3.67844 Alpha virt. eigenvalues -- 3.69052 3.70918 3.72376 3.77067 3.84239 Alpha virt. eigenvalues -- 3.84590 3.85301 3.85910 3.86139 3.86261 Alpha virt. eigenvalues -- 3.86517 3.88087 3.89290 3.90677 3.90860 Alpha virt. eigenvalues -- 3.91514 3.91781 3.92361 3.93556 3.95972 Alpha virt. eigenvalues -- 3.96264 3.96930 3.97738 3.99480 3.99999 Alpha virt. eigenvalues -- 4.02108 4.03582 4.04092 4.06789 4.07312 Alpha virt. eigenvalues -- 4.15435 4.18327 4.19028 4.23292 4.24062 Alpha virt. eigenvalues -- 4.24494 4.29648 4.31813 4.32172 4.32989 Alpha virt. eigenvalues -- 4.35443 4.35870 4.39979 4.40291 4.40596 Alpha virt. eigenvalues -- 4.40728 4.41438 4.48106 4.55364 4.56147 Alpha virt. eigenvalues -- 4.57076 4.57377 4.63769 4.67399 4.67632 Alpha virt. eigenvalues -- 4.70108 4.73941 4.74355 4.75259 4.75994 Alpha virt. eigenvalues -- 4.79911 4.84451 4.85069 4.85645 4.86594 Alpha virt. eigenvalues -- 4.86636 4.90448 4.95948 5.07419 5.07896 Alpha virt. eigenvalues -- 5.10934 5.13193 5.14574 5.21769 5.22425 Alpha virt. eigenvalues -- 5.29805 5.30557 5.31618 5.43688 5.44402 Alpha virt. eigenvalues -- 5.51251 5.52960 5.55275 5.63185 5.63300 Alpha virt. eigenvalues -- 5.64110 5.67120 5.68374 5.86641 5.87026 Alpha virt. eigenvalues -- 5.91417 5.93551 6.25505 6.25893 6.31715 Alpha virt. eigenvalues -- 6.89021 7.78746 7.85802 8.07472 8.08822 Alpha virt. eigenvalues -- 8.13171 8.13413 8.13877 8.14548 8.14764 Alpha virt. eigenvalues -- 8.16009 8.16450 8.17026 8.17480 8.18313 Alpha virt. eigenvalues -- 8.18693 8.19555 8.20205 8.20844 8.22068 Alpha virt. eigenvalues -- 8.22507 8.23982 8.24908 8.25350 8.27534 Alpha virt. eigenvalues -- 8.28698 8.29747 8.30066 8.30346 8.30791 Alpha virt. eigenvalues -- 8.31920 8.32317 8.33895 8.35153 8.35603 Alpha virt. eigenvalues -- 8.35806 8.44545 8.49195 9.43071 9.45744 Alpha virt. eigenvalues -- 9.49064 9.54065 9.55045 9.61743 10.79363 Alpha virt. eigenvalues -- 10.81687 10.83039 10.84164 10.85365 10.85968 Alpha virt. eigenvalues -- 10.86730 10.87237 10.88706 10.89546 10.93025 Alpha virt. eigenvalues -- 10.93915 11.03305 11.07984 11.08485 11.09770 Alpha virt. eigenvalues -- 11.20321 11.22796 11.27400 11.28470 11.43707 Alpha virt. eigenvalues -- 22.47108 22.63740 23.27231 23.28039 23.37628 Alpha virt. eigenvalues -- 23.38291 24.23982 24.97090 24.98874 25.03543 Alpha virt. eigenvalues -- 25.22251 25.29369 25.45230 26.61273 32.21152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927205 -0.001459 0.272288 0.001384 -0.000114 -0.000027 2 Cl -0.001459 16.770232 -0.011111 0.000000 -0.000000 -0.000000 3 Cl 0.272288 -0.011111 16.630092 -0.000000 0.000000 -0.000000 4 Cl 0.001384 0.000000 -0.000000 16.504445 0.406242 -0.049260 5 C -0.000114 -0.000000 0.000000 0.406242 4.782339 0.844331 6 N -0.000027 -0.000000 -0.000000 -0.049260 0.844331 6.308078 7 C -0.000034 0.000008 -0.000001 0.003917 -0.001062 -0.001110 8 C -0.000059 -0.000001 0.000001 -0.004945 0.005175 -0.004122 9 C 0.000158 0.000026 -0.000084 0.001068 0.000053 -0.001141 10 C 0.000508 0.000642 -0.000424 -0.000552 -0.000578 0.000001 11 C 0.000417 -0.005154 0.000062 0.001589 0.000157 0.000027 12 C 0.000008 -0.000098 0.000012 -0.002920 -0.000565 0.000012 13 H -0.000000 0.000000 -0.000000 0.000072 0.000272 0.000059 14 H -0.000001 -0.000000 0.000000 -0.000022 -0.001880 0.002983 15 H 0.000033 -0.000001 -0.000002 -0.000168 0.000360 0.000309 16 H 0.000340 0.000728 0.000686 -0.000009 -0.000016 -0.000002 17 H 0.000048 0.005905 0.000040 -0.000008 -0.000002 0.000000 18 H -0.000003 0.000011 -0.000000 -0.000192 -0.000000 0.000001 19 Al 0.016402 0.482169 0.277673 -0.000003 0.000001 -0.000000 20 Cl 0.275709 -0.012298 -0.038621 -0.000027 -0.000006 -0.000000 21 Cl -0.000487 -0.012844 -0.015077 0.000000 0.000000 0.000000 22 Cl 0.481795 0.000004 -0.011660 -0.000819 0.001401 -0.000086 23 Cl 0.483256 -0.000005 -0.014196 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000034 -0.000059 0.000158 0.000508 0.000417 0.000008 2 Cl 0.000008 -0.000001 0.000026 0.000642 -0.005154 -0.000098 3 Cl -0.000001 0.000001 -0.000084 -0.000424 0.000062 0.000012 4 Cl 0.003917 -0.004945 0.001068 -0.000552 0.001589 -0.002920 5 C -0.001062 0.005175 0.000053 -0.000578 0.000157 -0.000565 6 N -0.001110 -0.004122 -0.001141 0.000001 0.000027 0.000012 7 C 4.962964 0.431157 -0.053199 -0.030734 -0.039509 0.465125 8 C 0.431157 5.076267 0.426838 -0.023232 -0.049196 -0.032450 9 C -0.053199 0.426838 4.953601 0.447850 -0.038929 -0.022241 10 C -0.030734 -0.023232 0.447850 5.016450 0.425894 -0.033412 11 C -0.039509 -0.049196 -0.038929 0.425894 4.987431 0.464381 12 C 0.465125 -0.032450 -0.022241 -0.033412 0.464381 4.936341 13 H 0.444726 -0.039777 0.007133 -0.002539 0.008134 -0.038591 14 H -0.038194 0.447496 -0.040485 0.007388 -0.002780 0.006981 15 H 0.007634 -0.038195 0.444743 -0.041151 0.008235 -0.002695 16 H -0.002178 0.007092 -0.037271 0.441394 -0.037357 0.006856 17 H 0.005280 -0.001677 0.004103 -0.042523 0.430243 -0.024721 18 H -0.035841 0.006906 -0.002003 0.007112 -0.035182 0.439045 19 Al -0.000012 0.000004 -0.000085 0.000543 0.000104 0.000157 20 Cl -0.000184 0.000094 -0.000300 0.001052 -0.002444 0.000991 21 Cl 0.000000 -0.000000 -0.000000 -0.000002 -0.000005 0.000000 22 Cl 0.000134 -0.001079 0.000040 -0.003321 0.000570 -0.000111 23 Cl 0.000000 -0.000000 0.000003 -0.000017 0.000005 -0.000000 13 14 15 16 17 18 1 Al -0.000000 -0.000001 0.000033 0.000340 0.000048 -0.000003 2 Cl 0.000000 -0.000000 -0.000001 0.000728 0.005905 0.000011 3 Cl -0.000000 0.000000 -0.000002 0.000686 0.000040 -0.000000 4 Cl 0.000072 -0.000022 -0.000168 -0.000009 -0.000008 -0.000192 5 C 0.000272 -0.001880 0.000360 -0.000016 -0.000002 -0.000000 6 N 0.000059 0.002983 0.000309 -0.000002 0.000000 0.000001 7 C 0.444726 -0.038194 0.007634 -0.002178 0.005280 -0.035841 8 C -0.039777 0.447496 -0.038195 0.007092 -0.001677 0.006906 9 C 0.007133 -0.040485 0.444743 -0.037271 0.004103 -0.002003 10 C -0.002539 0.007388 -0.041151 0.441394 -0.042523 0.007112 11 C 0.008134 -0.002780 0.008235 -0.037357 0.430243 -0.035182 12 C -0.038591 0.006981 -0.002695 0.006856 -0.024721 0.439045 13 H 0.487901 -0.003989 -0.000123 0.000034 -0.000163 -0.004141 14 H -0.003989 0.478281 -0.003971 -0.000115 0.000039 -0.000123 15 H -0.000123 -0.003971 0.488297 -0.004073 -0.000110 0.000030 16 H 0.000034 -0.000115 -0.004073 0.490062 -0.004413 -0.000117 17 H -0.000163 0.000039 -0.000110 -0.004413 0.485050 -0.003679 18 H -0.004141 -0.000123 0.000030 -0.000117 -0.003679 0.487098 19 Al 0.000000 0.000000 -0.000007 0.000359 -0.000284 0.000005 20 Cl -0.000001 0.000000 0.000001 -0.000149 0.000143 0.000008 21 Cl 0.000000 0.000000 -0.000000 -0.000001 0.000007 -0.000000 22 Cl 0.000000 -0.000016 0.001402 0.001449 0.000020 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.016402 0.275709 -0.000487 0.481795 0.483256 2 Cl 0.482169 -0.012298 -0.012844 0.000004 -0.000005 3 Cl 0.277673 -0.038621 -0.015077 -0.011660 -0.014196 4 Cl -0.000003 -0.000027 0.000000 -0.000819 -0.000007 5 C 0.000001 -0.000006 0.000000 0.001401 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000086 0.000000 7 C -0.000012 -0.000184 0.000000 0.000134 0.000000 8 C 0.000004 0.000094 -0.000000 -0.001079 -0.000000 9 C -0.000085 -0.000300 -0.000000 0.000040 0.000003 10 C 0.000543 0.001052 -0.000002 -0.003321 -0.000017 11 C 0.000104 -0.002444 -0.000005 0.000570 0.000005 12 C 0.000157 0.000991 0.000000 -0.000111 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000016 -0.000000 15 H -0.000007 0.000001 -0.000000 0.001402 0.000000 16 H 0.000359 -0.000149 -0.000001 0.001449 -0.000002 17 H -0.000284 0.000143 0.000007 0.000020 0.000000 18 H 0.000005 0.000008 -0.000000 -0.000001 -0.000000 19 Al 10.927228 0.269248 0.483000 -0.001398 -0.001530 20 Cl 0.269248 16.637713 -0.013876 -0.010921 -0.013269 21 Cl 0.483000 -0.013876 16.787622 -0.000006 -0.000136 22 Cl -0.001398 -0.010921 -0.000006 16.779865 -0.015119 23 Cl -0.001530 -0.013269 -0.000136 -0.015119 16.793618 Mulliken charges: 1 1 Al 0.542634 2 Cl -0.216753 3 Cl -0.089677 4 Cl 0.140216 5 C -0.036107 6 N -0.100053 7 C -0.118889 8 C -0.206296 9 C -0.089877 10 C -0.170348 11 C -0.116695 12 C -0.162104 13 H 0.140993 14 H 0.148408 15 H 0.139451 16 H 0.136703 17 H 0.146703 18 H 0.141066 19 Al 0.546426 20 Cl -0.092862 21 Cl -0.228194 22 Cl -0.222143 23 Cl -0.232600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.542634 2 Cl -0.216753 3 Cl -0.089677 4 Cl 0.140216 5 C -0.036107 6 N -0.100053 7 C 0.022104 8 C -0.057889 9 C 0.049574 10 C -0.033646 11 C 0.030008 12 C -0.021038 19 Al 0.546426 20 Cl -0.092862 21 Cl -0.228194 22 Cl -0.222143 23 Cl -0.232600 Electronic spatial extent (au): = 9862.6088 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3073 Y= 1.8113 Z= 1.8830 Tot= 3.4857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.9626 YY= -174.3390 ZZ= -150.0403 XY= -6.7364 XZ= -15.5275 YZ= 0.1667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5153 YY= -2.8917 ZZ= 21.4070 XY= -6.7364 XZ= -15.5275 YZ= 0.1667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 130.5479 YYY= -4.4092 ZZZ= 12.3898 XYY= 20.6615 XXY= 57.4984 XXZ= 11.9006 XZZ= 1.2068 YZZ= -8.2945 YYZ= 24.8683 XYZ= -3.3948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9517.3466 YYYY= -3676.0840 ZZZZ= -1197.2178 XXXY= -385.9482 XXXZ= -263.1428 YYYX= 38.7623 YYYZ= 35.7847 ZZZX= -61.0161 ZZZY= 6.8511 XXYY= -2231.4745 XXZZ= -1548.6299 YYZZ= -784.0351 XXYZ= 10.2779 YYXZ= -88.1565 ZZXY= 25.6371 N-N= 2.391593940835D+03 E-N=-1.435566103455D+04 KE= 4.024762474226D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25208 LenP2D= 55049. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000509812 0.004499684 -0.000585471 2 17 -0.000187706 0.000490924 -0.000121119 3 17 0.000261752 -0.000484784 0.000736750 4 17 0.002545986 0.000087360 -0.001495086 5 6 0.005565651 0.000575201 -0.001759915 6 7 -0.008535299 -0.000438283 0.002979370 7 6 -0.000872533 -0.000159915 0.000126041 8 6 -0.000950647 0.000307072 -0.001321506 9 6 0.000066079 -0.001124641 0.001375855 10 6 0.000757294 0.000209174 0.000124859 11 6 0.000987245 -0.000525005 0.001145476 12 6 0.000057673 0.000939082 -0.001196192 13 1 -0.000792545 0.000514205 -0.001357648 14 1 -0.001172981 -0.000200630 -0.000260749 15 1 -0.000489811 -0.000391124 0.000534610 16 1 0.000476094 -0.000104717 0.001024968 17 1 0.000939238 0.000375403 0.000363473 18 1 0.000215668 0.000503248 -0.000288903 19 13 -0.001745606 0.000956759 0.001061465 20 17 -0.000691646 0.000193443 -0.000918308 21 17 0.002423329 -0.001909363 -0.000518040 22 17 -0.000085687 -0.001184256 0.000423299 23 17 0.000718638 -0.003128839 -0.000073229 ------------------------------------------------------------------- Cartesian Forces: Max 0.008535299 RMS 0.001681605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 58 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 56 57 ITU= 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 ITU= 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 ITU= 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00088 0.00078 0.00097 0.00131 0.00156 Eigenvalues --- 0.00183 0.00266 0.00334 0.00476 0.00784 Eigenvalues --- 0.01216 0.01585 0.01588 0.01951 0.02404 Eigenvalues --- 0.02872 0.02992 0.03183 0.03251 0.04597 Eigenvalues --- 0.05621 0.06198 0.06719 0.06784 0.06793 Eigenvalues --- 0.07051 0.07088 0.07105 0.07644 0.09441 Eigenvalues --- 0.09524 0.09554 0.10574 0.10913 0.12697 Eigenvalues --- 0.12760 0.16647 0.18242 0.20338 0.25214 Eigenvalues --- 0.26930 0.29747 0.29762 0.31066 0.33946 Eigenvalues --- 0.42347 0.43404 0.43553 0.58826 0.60047 Eigenvalues --- 0.64027 0.66082 0.67266 0.67318 0.76290 Eigenvalues --- 0.99216 1.07742 1.21588 1.21697 1.46730 Eigenvalues --- 1.57563 1.57617 2.92476 RFO step: Lambda=-1.43352509D-03 EMin=-8.79106525D-04 Quartic linear search produced a step of -0.57637. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.660 B after Tr= 0.001425 0.002036 -0.014576 Rot= 0.999994 -0.002954 0.001531 -0.000609 Ang= -0.39 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.87475 0.00051 0.07931 0.03118 0.10860 -3.76615 Y1 5.37071 0.00450 -0.04318 0.05235 0.01287 5.38357 Z1 -1.08368 -0.00059 -0.00552 0.02207 0.02223 -1.06145 X2 -7.43821 -0.00019 0.03763 0.08494 0.13414 -7.30407 Y2 -2.79139 0.00049 -0.07785 0.02908 -0.04274 -2.83413 Z2 -2.14492 -0.00012 0.06976 -0.08793 -0.07189 -2.21681 X3 -6.19412 0.00026 0.11593 0.03490 0.16070 -6.03342 Y3 3.58076 -0.00048 -0.11386 0.06202 -0.03255 3.54821 Z3 -4.21505 0.00074 0.02834 0.01990 0.03608 -4.17897 X4 2.71370 0.00255 0.07362 -0.12801 -0.07001 2.64370 Y4 2.61195 0.00009 0.00851 -0.06136 -0.07448 2.53747 Z4 4.72254 -0.00150 0.01634 -0.19809 -0.17315 4.54939 X5 5.59840 0.00557 0.06084 -0.17091 -0.12329 5.47511 Y5 2.93594 0.00058 0.05423 0.02617 0.06792 3.00386 Z5 3.72248 -0.00176 0.01231 -0.16488 -0.13259 3.58989 X6 7.65056 -0.00854 0.05702 -0.19288 -0.14732 7.50324 Y6 3.16510 -0.00044 0.08369 0.08407 0.16189 3.32699 Z6 3.02331 0.00298 0.01201 -0.17076 -0.13067 2.89264 X7 3.99365 -0.00087 -0.09707 0.05326 -0.04317 3.95049 Y7 -3.93803 -0.00016 0.03826 -0.04460 -0.01028 -3.94831 Z7 1.80191 0.00013 0.00038 0.02776 0.00234 1.80425 X8 5.16074 -0.00095 -0.07658 0.04249 -0.03011 5.13063 Y8 -2.31236 0.00031 0.03319 -0.07837 -0.03750 -2.34986 Z8 0.10215 -0.00132 0.01221 -0.01451 -0.01509 0.08706 X9 3.78138 0.00007 -0.04802 0.00502 -0.03432 3.74706 Y9 -1.26881 -0.00112 0.02332 -0.04806 -0.00715 -1.27596 Z9 -1.87841 0.00138 -0.00874 0.02443 0.00497 -1.87344 X10 1.23750 0.00076 -0.03979 -0.02370 -0.05339 1.18411 Y10 -1.86185 0.00021 0.01749 0.01427 0.04768 -1.81417 Z10 -2.16389 0.00012 -0.04321 0.10269 0.03774 -2.12615 X11 0.07193 0.00099 -0.05890 -0.01279 -0.06489 0.00704 Y11 -3.49373 -0.00053 0.02071 0.04678 0.07185 -3.42188 Z11 -0.46955 0.00115 -0.05640 0.14398 0.05277 -0.41677 X12 1.44952 0.00006 -0.08837 0.02457 -0.06175 1.38777 Y12 -4.52981 0.00094 0.03205 0.01788 0.04433 -4.48548 Z12 1.51600 -0.00120 -0.03420 0.10667 0.03564 1.55164 X13 5.06463 -0.00079 -0.11927 0.08468 -0.03766 5.02697 Y13 -4.74093 0.00051 0.04763 -0.06730 -0.03138 -4.77231 Z13 3.35394 -0.00136 0.01752 -0.00211 -0.01194 3.34199 X14 7.14211 -0.00117 -0.08292 0.06389 -0.01616 7.12594 Y14 -1.84849 -0.00020 0.03781 -0.12342 -0.07665 -1.92514 Z14 0.32618 -0.00026 0.03926 -0.07396 -0.03887 0.28731 X15 4.69252 -0.00049 -0.03358 -0.00500 -0.02734 4.66518 Y15 0.00338 -0.00039 0.02205 -0.06896 -0.02034 -0.01697 Z15 -3.19829 0.00053 0.00239 -0.00491 -0.00303 -3.20131 X16 0.16424 0.00048 -0.01970 -0.05580 -0.06174 0.10250 Y16 -1.05573 -0.00010 0.01292 0.04159 0.07814 -0.97758 Z16 -3.71091 0.00102 -0.05745 0.13475 0.05716 -3.65375 X17 -1.90858 0.00094 -0.05243 -0.03722 -0.08174 -1.99032 Y17 -3.96086 0.00038 0.01614 0.09867 0.11790 -3.84295 Z17 -0.69926 0.00036 -0.08237 0.20674 0.08097 -0.61830 X18 0.54047 0.00022 -0.10538 0.03218 -0.07374 0.46673 Y18 -5.80262 0.00050 0.03746 0.04607 0.06890 -5.73372 Z18 2.83592 -0.00029 -0.04286 0.14139 0.05154 2.88746 X19 -7.89376 -0.00175 0.09611 0.03227 0.13234 -7.76143 Y19 1.01542 0.00096 -0.07110 0.00648 -0.06493 0.95049 Z19 -1.24521 0.00106 0.06967 -0.01730 0.01964 -1.22557 X20 -4.92784 -0.00069 0.12051 -0.00425 0.11001 -4.81783 Y20 2.25004 0.00019 -0.06758 0.01250 -0.06859 2.18145 Z20 1.62587 -0.00092 0.00741 0.00668 -0.00230 1.62357 X21 -11.42499 0.00242 0.10107 -0.01275 0.08770 -11.33729 Y21 2.47579 -0.00191 -0.02744 -0.06985 -0.10743 2.36836 Z21 -0.19655 -0.00052 -0.01363 -0.05418 -0.10308 -0.29964 X22 -0.04303 -0.00009 0.07781 0.05543 0.13399 0.09096 Y22 5.39197 -0.00118 0.00364 0.00702 0.02423 5.41620 Z22 -2.00575 0.00042 0.02808 0.02907 0.07481 -1.93094 X23 -5.55606 0.00072 0.00216 0.06670 0.05914 -5.49692 Y23 8.80357 -0.00313 -0.08809 -0.02786 -0.12170 8.68187 Z23 -0.01884 -0.00007 0.02869 0.15813 0.20674 0.18790 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.206737 0.001800 NO RMS Displacement 0.081513 0.001200 NO Predicted change in Energy=-9.195940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.992960 2.848864 -0.561693 2 17 0 -3.865149 -1.499757 -1.173086 3 17 0 -3.192747 1.877632 -2.211416 4 17 0 1.398985 1.342770 2.407434 5 6 0 2.897304 1.589572 1.899688 6 7 0 3.970542 1.760568 1.530719 7 6 0 2.090507 -2.089355 0.954767 8 6 0 2.715014 -1.243491 0.046068 9 6 0 1.982861 -0.675210 -0.991381 10 6 0 0.626602 -0.960018 -1.125108 11 6 0 0.003723 -1.810781 -0.220546 12 6 0 0.734376 -2.373613 0.821093 13 1 0 2.660159 -2.525397 1.768507 14 1 0 3.770886 -1.018740 0.152038 15 1 0 2.468706 -0.008978 -1.694063 16 1 0 0.054242 -0.517315 -1.933479 17 1 0 -1.053234 -2.033604 -0.327190 18 1 0 0.246984 -3.034156 1.527976 19 13 0 -4.107171 0.502979 -0.648543 20 17 0 -2.549488 1.154375 0.859154 21 17 0 -5.999434 1.253282 -0.158562 22 17 0 0.048135 2.866128 -1.021809 23 17 0 -2.908845 4.594248 0.099431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.773824 0.000000 3 Cl 2.259285 3.596805 0.000000 4 Cl 4.752822 6.972172 6.534819 0.000000 5 C 5.617731 8.044667 7.353427 1.601149 0.000000 6 N 6.412950 8.907207 8.082697 2.748835 1.147701 7 C 6.584858 6.351789 7.326287 3.790505 3.883079 8 C 6.267516 6.697055 7.052609 3.741220 3.390484 9 C 5.330186 5.908647 5.898509 3.995635 3.784670 10 C 4.656943 4.524317 4.880548 4.286988 4.561348 11 C 5.080887 3.996528 5.271184 4.335657 4.942732 12 C 6.051836 5.088812 6.533873 4.095081 4.642032 13 H 7.480911 7.230806 8.335644 4.118435 4.123883 14 H 6.977800 7.765073 7.903612 4.036020 3.258944 15 H 5.418116 6.527753 5.989909 4.449023 3.956527 16 H 4.171809 4.111570 4.044250 4.910374 5.216814 17 H 4.977607 2.984527 4.840000 4.989133 5.804579 18 H 6.632796 5.153615 7.066857 4.610643 5.342399 19 Al 3.159210 2.084387 2.273415 6.353109 7.532386 20 Cl 2.280312 3.592406 3.219517 4.245361 5.562342 21 Cl 4.331308 3.628175 3.532918 7.831279 9.137912 22 Cl 2.092385 5.864949 3.591045 3.988123 4.275805 23 Cl 2.079013 6.298469 3.577795 5.869955 6.780883 6 7 8 9 10 6 N 0.000000 7 C 4.322980 0.000000 8 C 3.578394 1.389686 0.000000 9 C 4.030493 2.408087 1.391148 0.000000 10 C 5.063293 2.782858 2.411115 1.392278 0.000000 11 C 5.617571 2.411147 2.782804 2.408463 1.389247 12 C 5.297904 1.392035 2.408478 2.779991 2.407813 13 H 4.488111 1.084808 2.147810 3.391003 3.867658 14 H 3.108886 2.148083 1.084716 2.149989 3.394271 15 H 3.973162 3.389293 2.147731 1.083362 2.149776 16 H 5.703229 3.867771 3.394944 2.152220 1.084917 17 H 6.563984 3.395530 3.868241 3.391792 2.147349 18 H 6.070771 2.149371 3.390236 3.863295 3.388954 19 Al 8.460506 6.906664 7.076358 6.212419 4.977557 20 Cl 6.582496 5.662197 5.841733 5.226284 4.300639 21 Cl 10.124793 8.823824 9.067378 8.254072 7.052464 22 Cl 4.808632 5.712701 5.014137 4.035489 3.871006 23 Cl 7.576562 8.390212 8.106160 7.272265 6.696921 11 12 13 14 15 11 C 0.000000 12 C 1.391275 0.000000 13 H 3.394652 2.151574 0.000000 14 H 3.867514 3.391711 2.473196 0.000000 15 H 3.390264 3.863342 4.284672 2.474547 0.000000 16 H 2.147031 3.390589 4.952565 4.291183 2.478985 17 H 1.085440 2.151676 4.292213 4.952952 4.286201 18 H 2.147825 1.083306 2.477924 4.286372 4.946644 19 Al 4.736677 5.820239 7.798073 8.063519 6.678126 20 Cl 4.059161 4.819949 6.442675 6.720830 5.749311 21 Cl 6.740194 7.710920 9.642643 10.035821 8.698302 22 Cl 4.745257 5.596615 6.608863 5.507176 3.818026 23 Cl 7.043424 7.895881 9.191787 8.725090 7.302353 16 17 18 19 20 16 H 0.000000 17 H 2.470991 0.000000 18 H 4.284076 2.476552 0.000000 19 Al 4.473188 3.982970 6.017243 0.000000 20 Cl 4.168064 3.716100 5.080488 2.263591 0.000000 21 Cl 6.552277 5.941123 7.761718 2.093728 3.598285 22 Cl 3.504121 5.069801 6.430730 4.794827 3.635350 23 Cl 6.248254 6.895920 8.378098 4.328272 3.541051 21 22 23 21 Cl 0.000000 22 Cl 6.318192 0.000000 23 Cl 4.558547 3.603791 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.139708 -1.607685 -0.469455 2 17 0 2.103844 3.055770 -0.134765 3 17 0 2.449520 -0.190544 -1.644388 4 17 0 -3.097895 -1.230234 1.649406 5 6 0 -4.344328 -1.672873 0.747100 6 7 0 -5.237173 -1.983516 0.096296 7 6 0 -4.164681 2.191997 0.417240 8 6 0 -4.358378 1.392065 -0.702500 9 6 0 -3.297641 1.134692 -1.564988 10 6 0 -2.044003 1.684943 -1.311898 11 6 0 -1.851953 2.489952 -0.196065 12 6 0 -2.911058 2.741682 0.670293 13 1 0 -4.990184 2.385323 1.093982 14 1 0 -5.334131 0.960469 -0.898050 15 1 0 -3.447534 0.503788 -2.432839 16 1 0 -1.215733 1.484844 -1.983444 17 1 0 -0.874593 2.919983 -0.001072 18 1 0 -2.759435 3.366716 1.542013 19 13 0 2.648968 1.077620 0.231883 20 17 0 0.963324 -0.074457 1.209212 21 17 0 4.491089 0.628811 1.120059 22 17 0 -0.682284 -1.936225 -1.444382 23 17 0 2.234831 -3.230792 0.229488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723093 0.1347599 0.1075041 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2409.7103092071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2409.6922094225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25367 LenP2D= 55511. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.51D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999940 0.005543 -0.003137 -0.008891 Ang= 1.25 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999984 0.004114 -0.002441 0.003072 Ang= 0.65 deg. 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. Inv3: Mode=1 IEnd= 23857200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2782 2179. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1547 1228. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90652397 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77382-101.74530-101.74497-101.69451-101.69251 Alpha occ. eigenvalues -- -101.69213-101.69197 -56.26727 -56.26630 -14.45816 Alpha occ. eigenvalues -- -10.38688 -10.29124 -10.29108 -10.29084 -10.29048 Alpha occ. eigenvalues -- -10.29012 -10.28990 -9.65817 -9.63276 -9.63258 Alpha occ. eigenvalues -- -9.58195 -9.57979 -9.57974 -9.57933 -7.40565 Alpha occ. eigenvalues -- -7.39540 -7.39538 -7.37464 -7.37444 -7.37400 Alpha occ. eigenvalues -- -7.37381 -7.37119 -7.37101 -7.32499 -7.32286 Alpha occ. eigenvalues -- -7.32273 -7.32238 -7.32130 -7.32115 -7.31916 Alpha occ. eigenvalues -- -7.31908 -7.31896 -7.31895 -7.31867 -7.31855 Alpha occ. eigenvalues -- -4.33395 -4.33309 -2.87474 -2.87387 -2.87342 Alpha occ. eigenvalues -- -2.87251 -2.87172 -2.87088 -1.06904 -1.00683 Alpha occ. eigenvalues -- -0.99035 -0.96514 -0.96131 -0.92781 -0.92458 Alpha occ. eigenvalues -- -0.91684 -0.91603 -0.84938 -0.84864 -0.69963 Alpha occ. eigenvalues -- -0.69874 -0.66326 -0.61815 -0.58234 -0.58188 Alpha occ. eigenvalues -- -0.54989 -0.53752 -0.53315 -0.53226 -0.52743 Alpha occ. eigenvalues -- -0.51199 -0.50877 -0.50716 -0.50636 -0.48809 Alpha occ. eigenvalues -- -0.48479 -0.47977 -0.47470 -0.46621 -0.46331 Alpha occ. eigenvalues -- -0.45324 -0.43653 -0.43523 -0.43118 -0.42691 Alpha occ. eigenvalues -- -0.42624 -0.42413 -0.42327 -0.41707 -0.41528 Alpha occ. eigenvalues -- -0.41384 -0.41295 -0.41220 -0.33673 -0.33609 Alpha virt. eigenvalues -- 0.03725 0.05047 0.05158 0.05553 0.06049 Alpha virt. eigenvalues -- 0.07752 0.08342 0.08422 0.09058 0.10023 Alpha virt. eigenvalues -- 0.10723 0.11661 0.12539 0.12724 0.14062 Alpha virt. eigenvalues -- 0.15601 0.16101 0.16403 0.17411 0.17782 Alpha virt. eigenvalues -- 0.18459 0.18878 0.19595 0.19878 0.20446 Alpha virt. eigenvalues -- 0.21088 0.21448 0.22048 0.22947 0.23822 Alpha virt. eigenvalues -- 0.24078 0.25092 0.25513 0.25809 0.26983 Alpha virt. eigenvalues -- 0.27272 0.28081 0.28862 0.29144 0.29453 Alpha virt. eigenvalues -- 0.29570 0.30142 0.30449 0.30859 0.30948 Alpha virt. eigenvalues -- 0.31165 0.32039 0.32655 0.33348 0.34162 Alpha virt. eigenvalues -- 0.34473 0.35085 0.36175 0.36572 0.37049 Alpha virt. eigenvalues -- 0.37729 0.38693 0.39062 0.39303 0.40015 Alpha virt. eigenvalues -- 0.40245 0.40959 0.41112 0.41322 0.41548 Alpha virt. eigenvalues -- 0.41842 0.42210 0.42402 0.43141 0.43433 Alpha virt. eigenvalues -- 0.43642 0.44645 0.46096 0.46337 0.47438 Alpha virt. eigenvalues -- 0.47959 0.48042 0.48325 0.49020 0.49738 Alpha virt. eigenvalues -- 0.49977 0.50398 0.50952 0.51272 0.51684 Alpha virt. eigenvalues -- 0.52138 0.52621 0.52691 0.53082 0.54002 Alpha virt. eigenvalues -- 0.54134 0.54783 0.55432 0.55771 0.56112 Alpha virt. eigenvalues -- 0.56833 0.57086 0.57533 0.57726 0.58305 Alpha virt. eigenvalues -- 0.58701 0.59688 0.60080 0.60202 0.60869 Alpha virt. eigenvalues -- 0.61215 0.62025 0.63060 0.63378 0.63694 Alpha virt. eigenvalues -- 0.64328 0.65079 0.65754 0.65899 0.66432 Alpha virt. eigenvalues -- 0.66468 0.66579 0.67647 0.68794 0.69230 Alpha virt. eigenvalues -- 0.70287 0.71005 0.71417 0.72233 0.73317 Alpha virt. eigenvalues -- 0.73886 0.75031 0.75322 0.75956 0.76122 Alpha virt. eigenvalues -- 0.76818 0.77613 0.78628 0.78875 0.80507 Alpha virt. eigenvalues -- 0.80599 0.81554 0.82090 0.83311 0.83759 Alpha virt. eigenvalues -- 0.83916 0.84139 0.85000 0.85757 0.86172 Alpha virt. eigenvalues -- 0.87379 0.87527 0.88081 0.88267 0.89331 Alpha virt. eigenvalues -- 0.89886 0.90360 0.93019 0.94511 0.96007 Alpha virt. eigenvalues -- 0.96851 0.97608 1.00018 1.00828 1.01945 Alpha virt. eigenvalues -- 1.04330 1.05076 1.05713 1.06626 1.07069 Alpha virt. eigenvalues -- 1.07534 1.08072 1.08604 1.09702 1.10608 Alpha virt. eigenvalues -- 1.10885 1.11376 1.11785 1.12443 1.12933 Alpha virt. eigenvalues -- 1.13326 1.14554 1.14954 1.15241 1.15642 Alpha virt. eigenvalues -- 1.16068 1.17202 1.17724 1.18147 1.18364 Alpha virt. eigenvalues -- 1.18792 1.19537 1.19811 1.20536 1.20945 Alpha virt. eigenvalues -- 1.21617 1.22112 1.24625 1.25250 1.26426 Alpha virt. eigenvalues -- 1.27058 1.28105 1.29136 1.29759 1.30820 Alpha virt. eigenvalues -- 1.32773 1.33771 1.33979 1.34267 1.35299 Alpha virt. eigenvalues -- 1.37409 1.38040 1.38841 1.40919 1.42928 Alpha virt. eigenvalues -- 1.43259 1.44649 1.45326 1.46705 1.47764 Alpha virt. eigenvalues -- 1.51116 1.54821 1.55858 1.57909 1.58691 Alpha virt. eigenvalues -- 1.59815 1.61745 1.63979 1.66546 1.67329 Alpha virt. eigenvalues -- 1.68473 1.69687 1.70065 1.72080 1.73391 Alpha virt. eigenvalues -- 1.76616 1.77095 1.80371 1.81944 1.82032 Alpha virt. eigenvalues -- 1.82499 1.82761 1.83189 1.83756 1.84108 Alpha virt. eigenvalues -- 1.84660 1.85321 1.85989 1.86217 1.86575 Alpha virt. eigenvalues -- 1.86672 1.87689 1.88204 1.88249 1.89104 Alpha virt. eigenvalues -- 1.89672 1.89896 1.90131 1.90442 1.91099 Alpha virt. eigenvalues -- 1.91848 1.94726 1.95188 1.95547 1.95792 Alpha virt. eigenvalues -- 1.96686 1.97488 1.97825 1.98622 1.98720 Alpha virt. eigenvalues -- 1.99763 2.00405 2.00811 2.01410 2.01633 Alpha virt. eigenvalues -- 2.02388 2.02893 2.03919 2.05365 2.05740 Alpha virt. eigenvalues -- 2.06104 2.06604 2.08085 2.09549 2.10265 Alpha virt. eigenvalues -- 2.10456 2.10699 2.11466 2.11937 2.12287 Alpha virt. eigenvalues -- 2.12766 2.12983 2.13383 2.13574 2.13782 Alpha virt. eigenvalues -- 2.14037 2.14222 2.14437 2.15057 2.15639 Alpha virt. eigenvalues -- 2.16406 2.16433 2.16938 2.17031 2.17375 Alpha virt. eigenvalues -- 2.17634 2.17821 2.18371 2.19295 2.20370 Alpha virt. eigenvalues -- 2.22681 2.25230 2.25577 2.25774 2.26138 Alpha virt. eigenvalues -- 2.27165 2.27684 2.28828 2.29604 2.30911 Alpha virt. eigenvalues -- 2.31216 2.31670 2.32491 2.32871 2.33495 Alpha virt. eigenvalues -- 2.34200 2.34646 2.34991 2.35339 2.35597 Alpha virt. eigenvalues -- 2.35795 2.36628 2.36818 2.37367 2.37396 Alpha virt. eigenvalues -- 2.38053 2.38167 2.38712 2.39094 2.39878 Alpha virt. eigenvalues -- 2.40577 2.41294 2.41925 2.43086 2.44882 Alpha virt. eigenvalues -- 2.45145 2.45655 2.45973 2.47006 2.47705 Alpha virt. eigenvalues -- 2.48519 2.49010 2.50614 2.51503 2.53775 Alpha virt. eigenvalues -- 2.54054 2.55086 2.55310 2.57392 2.58843 Alpha virt. eigenvalues -- 2.60329 2.61093 2.65007 2.67343 2.67912 Alpha virt. eigenvalues -- 2.69510 2.70107 2.71001 2.71357 2.72112 Alpha virt. eigenvalues -- 2.72821 2.74195 2.74860 2.77875 2.78194 Alpha virt. eigenvalues -- 2.78375 2.81875 2.84088 2.84824 2.85086 Alpha virt. eigenvalues -- 2.85490 2.85867 2.86197 2.86587 2.90744 Alpha virt. eigenvalues -- 2.91003 2.91521 2.91863 2.97754 2.97918 Alpha virt. eigenvalues -- 2.98430 2.98879 3.00021 3.00531 3.01300 Alpha virt. eigenvalues -- 3.03766 3.07840 3.07956 3.09370 3.11732 Alpha virt. eigenvalues -- 3.12883 3.13282 3.13558 3.14420 3.14520 Alpha virt. eigenvalues -- 3.14863 3.15418 3.16641 3.20648 3.21733 Alpha virt. eigenvalues -- 3.22580 3.23276 3.24090 3.26744 3.27153 Alpha virt. eigenvalues -- 3.29820 3.31196 3.31732 3.32245 3.34809 Alpha virt. eigenvalues -- 3.35669 3.39121 3.39584 3.39777 3.39989 Alpha virt. eigenvalues -- 3.40331 3.41213 3.42536 3.43962 3.49197 Alpha virt. eigenvalues -- 3.49669 3.49867 3.50478 3.52901 3.59073 Alpha virt. eigenvalues -- 3.59227 3.62893 3.63864 3.65009 3.67917 Alpha virt. eigenvalues -- 3.69045 3.72936 3.74092 3.77048 3.84109 Alpha virt. eigenvalues -- 3.84600 3.85223 3.85797 3.85961 3.86172 Alpha virt. eigenvalues -- 3.86503 3.87622 3.89117 3.90453 3.90707 Alpha virt. eigenvalues -- 3.91801 3.91819 3.92521 3.94078 3.94925 Alpha virt. eigenvalues -- 3.96167 3.96753 3.97583 3.99840 4.00210 Alpha virt. eigenvalues -- 4.02356 4.03887 4.04186 4.06713 4.07320 Alpha virt. eigenvalues -- 4.15417 4.18282 4.18889 4.23307 4.24241 Alpha virt. eigenvalues -- 4.24348 4.29741 4.31713 4.32223 4.32920 Alpha virt. eigenvalues -- 4.35234 4.35804 4.39891 4.40233 4.40588 Alpha virt. eigenvalues -- 4.40647 4.41471 4.51082 4.56284 4.56764 Alpha virt. eigenvalues -- 4.57031 4.57677 4.63777 4.67690 4.68351 Alpha virt. eigenvalues -- 4.70023 4.73885 4.74255 4.75275 4.75888 Alpha virt. eigenvalues -- 4.80107 4.84351 4.84671 4.85479 4.86273 Alpha virt. eigenvalues -- 4.86685 4.90232 4.95683 5.07297 5.07542 Alpha virt. eigenvalues -- 5.12419 5.14025 5.14785 5.21592 5.22216 Alpha virt. eigenvalues -- 5.29632 5.30226 5.31955 5.43617 5.44142 Alpha virt. eigenvalues -- 5.52535 5.53035 5.55092 5.62986 5.63499 Alpha virt. eigenvalues -- 5.66114 5.68355 5.68662 5.86313 5.86810 Alpha virt. eigenvalues -- 5.91255 5.96921 6.24982 6.25637 6.31585 Alpha virt. eigenvalues -- 6.88650 7.79826 7.86383 8.07877 8.09449 Alpha virt. eigenvalues -- 8.13243 8.13576 8.13950 8.14601 8.14830 Alpha virt. eigenvalues -- 8.16236 8.16648 8.17248 8.17608 8.18581 Alpha virt. eigenvalues -- 8.19028 8.19781 8.20550 8.22039 8.22895 Alpha virt. eigenvalues -- 8.23493 8.24231 8.25053 8.25411 8.27675 Alpha virt. eigenvalues -- 8.28718 8.29816 8.30253 8.30393 8.30850 Alpha virt. eigenvalues -- 8.32030 8.32565 8.33812 8.35446 8.35494 Alpha virt. eigenvalues -- 8.35979 8.46652 8.49562 9.42995 9.46619 Alpha virt. eigenvalues -- 9.49021 9.54273 9.55759 9.61191 10.80165 Alpha virt. eigenvalues -- 10.82251 10.84082 10.84414 10.85618 10.86237 Alpha virt. eigenvalues -- 10.87289 10.87479 10.89145 10.89775 10.93449 Alpha virt. eigenvalues -- 10.93969 11.03590 11.07515 11.09160 11.10475 Alpha virt. eigenvalues -- 11.20553 11.23348 11.27641 11.28723 11.45044 Alpha virt. eigenvalues -- 22.50473 22.65306 23.26998 23.27537 23.37132 Alpha virt. eigenvalues -- 23.37968 24.23307 24.97559 24.99547 25.03310 Alpha virt. eigenvalues -- 25.23587 25.29528 25.46966 26.84696 32.23128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927381 -0.001432 0.278624 0.001631 -0.000155 -0.000033 2 Cl -0.001432 16.775162 -0.011228 0.000000 -0.000000 -0.000000 3 Cl 0.278624 -0.011228 16.635039 -0.000000 0.000001 -0.000000 4 Cl 0.001631 0.000000 -0.000000 16.507747 0.409091 -0.052253 5 C -0.000155 -0.000000 0.000001 0.409091 4.773312 0.855814 6 N -0.000033 -0.000000 -0.000000 -0.052253 0.855814 6.292029 7 C -0.000023 0.000006 -0.000000 0.005388 -0.001255 -0.001075 8 C -0.000082 0.000002 0.000001 -0.006606 0.004716 -0.003502 9 C 0.000159 0.000002 -0.000115 0.001870 0.000198 -0.001184 10 C 0.000521 0.000684 -0.000544 -0.000907 -0.000777 -0.000033 11 C 0.000536 -0.006734 0.000122 0.002012 0.000174 0.000038 12 C -0.000018 0.000015 0.000014 -0.004254 -0.000479 0.000028 13 H 0.000000 0.000000 -0.000000 0.000187 0.000186 0.000026 14 H -0.000001 -0.000000 0.000000 -0.000117 -0.001164 0.002657 15 H 0.000043 -0.000001 -0.000003 -0.000179 0.000393 0.000348 16 H 0.000313 0.000897 0.000723 -0.000017 -0.000023 -0.000003 17 H 0.000094 0.006858 0.000100 -0.000026 -0.000002 0.000000 18 H -0.000004 0.000015 -0.000000 -0.000234 0.000001 0.000001 19 Al 0.014996 0.480636 0.270829 -0.000013 0.000001 -0.000000 20 Cl 0.263549 -0.012212 -0.040839 -0.000178 -0.000018 -0.000000 21 Cl -0.000800 -0.013551 -0.015254 0.000000 0.000000 0.000000 22 Cl 0.478906 0.000004 -0.011600 -0.001457 0.001785 -0.000109 23 Cl 0.492155 -0.000005 -0.013231 -0.000009 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000023 -0.000082 0.000159 0.000521 0.000536 -0.000018 2 Cl 0.000006 0.000002 0.000002 0.000684 -0.006734 0.000015 3 Cl -0.000000 0.000001 -0.000115 -0.000544 0.000122 0.000014 4 Cl 0.005388 -0.006606 0.001870 -0.000907 0.002012 -0.004254 5 C -0.001255 0.004716 0.000198 -0.000777 0.000174 -0.000479 6 N -0.001075 -0.003502 -0.001184 -0.000033 0.000038 0.000028 7 C 4.965580 0.428667 -0.053333 -0.032895 -0.039675 0.463047 8 C 0.428667 5.081594 0.422335 -0.019495 -0.051318 -0.029612 9 C -0.053333 0.422335 4.959505 0.442166 -0.037869 -0.024025 10 C -0.032895 -0.019495 0.442166 5.031889 0.417878 -0.029340 11 C -0.039675 -0.051318 -0.037869 0.417878 5.000122 0.463860 12 C 0.463047 -0.029612 -0.024025 -0.029340 0.463860 4.937111 13 H 0.445535 -0.040589 0.007318 -0.002620 0.008378 -0.039071 14 H -0.039132 0.449642 -0.042402 0.007964 -0.003006 0.007451 15 H 0.007829 -0.038960 0.446226 -0.042350 0.008531 -0.002829 16 H -0.002084 0.006916 -0.036244 0.440741 -0.037722 0.006803 17 H 0.005137 -0.001591 0.003690 -0.045135 0.428950 -0.022429 18 H -0.035769 0.006893 -0.001990 0.007172 -0.035237 0.439179 19 Al -0.000015 0.000009 -0.000137 0.000588 0.000149 0.000227 20 Cl -0.000176 0.000093 -0.000329 0.000745 -0.002888 0.001194 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000005 0.000000 22 Cl 0.000153 -0.001138 -0.000154 -0.003427 0.000600 -0.000125 23 Cl 0.000000 -0.000000 0.000004 -0.000022 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000001 0.000043 0.000313 0.000094 -0.000004 2 Cl 0.000000 -0.000000 -0.000001 0.000897 0.006858 0.000015 3 Cl -0.000000 0.000000 -0.000003 0.000723 0.000100 -0.000000 4 Cl 0.000187 -0.000117 -0.000179 -0.000017 -0.000026 -0.000234 5 C 0.000186 -0.001164 0.000393 -0.000023 -0.000002 0.000001 6 N 0.000026 0.002657 0.000348 -0.000003 0.000000 0.000001 7 C 0.445535 -0.039132 0.007829 -0.002084 0.005137 -0.035769 8 C -0.040589 0.449642 -0.038960 0.006916 -0.001591 0.006893 9 C 0.007318 -0.042402 0.446226 -0.036244 0.003690 -0.001990 10 C -0.002620 0.007964 -0.042350 0.440741 -0.045135 0.007172 11 C 0.008378 -0.003006 0.008531 -0.037722 0.428950 -0.035237 12 C -0.039071 0.007451 -0.002829 0.006803 -0.022429 0.439179 13 H 0.488286 -0.004137 -0.000121 0.000034 -0.000174 -0.004128 14 H -0.004137 0.480417 -0.004118 -0.000113 0.000039 -0.000121 15 H -0.000121 -0.004118 0.488682 -0.004026 -0.000105 0.000029 16 H 0.000034 -0.000113 -0.004026 0.489943 -0.004499 -0.000116 17 H -0.000174 0.000039 -0.000105 -0.004499 0.482621 -0.003621 18 H -0.004128 -0.000121 0.000029 -0.000116 -0.003621 0.487058 19 Al 0.000000 0.000000 -0.000008 0.000445 -0.000423 0.000007 20 Cl -0.000002 0.000000 0.000001 -0.000216 0.000148 0.000003 21 Cl 0.000000 0.000000 -0.000000 -0.000002 0.000005 -0.000000 22 Cl 0.000000 -0.000017 0.001532 0.001242 0.000029 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000004 0.000000 -0.000000 19 20 21 22 23 1 Al 0.014996 0.263549 -0.000800 0.478906 0.492155 2 Cl 0.480636 -0.012212 -0.013551 0.000004 -0.000005 3 Cl 0.270829 -0.040839 -0.015254 -0.011600 -0.013231 4 Cl -0.000013 -0.000178 0.000000 -0.001457 -0.000009 5 C 0.000001 -0.000018 0.000000 0.001785 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000109 0.000000 7 C -0.000015 -0.000176 0.000000 0.000153 0.000000 8 C 0.000009 0.000093 0.000000 -0.001138 -0.000000 9 C -0.000137 -0.000329 -0.000000 -0.000154 0.000004 10 C 0.000588 0.000745 -0.000004 -0.003427 -0.000022 11 C 0.000149 -0.002888 -0.000005 0.000600 0.000008 12 C 0.000227 0.001194 0.000000 -0.000125 -0.000000 13 H 0.000000 -0.000002 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000017 -0.000000 15 H -0.000008 0.000001 -0.000000 0.001532 0.000000 16 H 0.000445 -0.000216 -0.000002 0.001242 -0.000004 17 H -0.000423 0.000148 0.000005 0.000029 0.000000 18 H 0.000007 0.000003 -0.000000 -0.000001 -0.000000 19 Al 10.927293 0.279215 0.484481 -0.001484 -0.001177 20 Cl 0.279215 16.650750 -0.012954 -0.010681 -0.014974 21 Cl 0.484481 -0.012954 16.785136 -0.000006 -0.000143 22 Cl -0.001484 -0.010681 -0.000006 16.785767 -0.014304 23 Cl -0.001177 -0.014974 -0.000143 -0.014304 16.767414 Mulliken charges: 1 1 Al 0.543642 2 Cl -0.219119 3 Cl -0.092639 4 Cl 0.138323 5 C -0.041796 6 N -0.092748 7 C -0.115909 8 C -0.207975 9 C -0.085690 10 C -0.172798 11 C -0.116906 12 C -0.166746 13 H 0.140891 14 H 0.146158 15 H 0.139085 16 H 0.137011 17 H 0.150333 18 H 0.140863 19 Al 0.544380 20 Cl -0.100231 21 Cl -0.226905 22 Cl -0.225514 23 Cl -0.215709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543642 2 Cl -0.219119 3 Cl -0.092639 4 Cl 0.138323 5 C -0.041796 6 N -0.092748 7 C 0.024982 8 C -0.061817 9 C 0.053394 10 C -0.035787 11 C 0.033427 12 C -0.025883 19 Al 0.544380 20 Cl -0.100231 21 Cl -0.226905 22 Cl -0.225514 23 Cl -0.215709 Electronic spatial extent (au): = 9634.2717 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3822 Y= 1.6251 Z= 1.8639 Tot= 3.4336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.5379 YY= -174.3104 ZZ= -149.9868 XY= -8.5447 XZ= -15.1690 YZ= 0.9338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2595 YY= -3.0320 ZZ= 21.2916 XY= -8.5447 XZ= -15.1690 YZ= 0.9338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.2093 YYY= -8.0683 ZZZ= 11.8642 XYY= 24.8150 XXY= 57.0483 XXZ= 12.7599 XZZ= 1.8875 YZZ= -7.7257 YYZ= 24.2625 XYZ= -1.5498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9179.6315 YYYY= -3673.3250 ZZZZ= -1163.5248 XXXY= -399.9264 XXXZ= -248.2351 YYYX= 24.7864 YYYZ= 38.2451 ZZZX= -57.3290 ZZZY= 8.2042 XXYY= -2185.5360 XXZZ= -1498.3777 YYZZ= -775.5445 XXYZ= 9.5207 YYXZ= -87.1424 ZZXY= 21.7073 N-N= 2.409692209422D+03 E-N=-1.439189811217D+04 KE= 4.024852242504D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25367 LenP2D= 55511. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004118814 -0.003120127 -0.000007159 2 17 -0.000141677 0.000083461 0.000073455 3 17 -0.000176251 0.000249813 -0.000665139 4 17 -0.012864199 -0.002013291 0.004454978 5 6 0.006610034 0.000659750 -0.002966291 6 7 0.005862271 0.001590172 -0.001574096 7 6 -0.001719761 -0.000525670 -0.000176116 8 6 -0.000516675 0.000375266 -0.000918574 9 6 -0.001418221 -0.001013992 0.000870961 10 6 0.001675838 0.000689782 0.000108884 11 6 0.000016456 -0.000480492 0.001094356 12 6 0.001298748 0.000992492 -0.000807570 13 1 -0.001114095 0.000549300 -0.001384476 14 1 -0.001996137 -0.000407211 -0.000381381 15 1 -0.000484767 -0.000512339 0.000502252 16 1 0.001096264 -0.000506853 0.001373249 17 1 0.002323484 0.000488065 0.000493821 18 1 0.000419860 0.000526006 -0.000444090 19 13 -0.000677585 0.001252042 -0.000851878 20 17 -0.000128120 0.000497030 -0.000238765 21 17 0.001783308 -0.001303401 0.000457631 22 17 -0.002559177 -0.000574058 0.000543274 23 17 -0.001408412 0.002504252 0.000442674 ------------------------------------------------------------------- Cartesian Forces: Max 0.012864199 RMS 0.002307786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 59 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 DE= -1.55D-04 DEPred=-9.20D-04 R= 1.69D-01 Trust test= 1.69D-01 RLast= 8.52D-01 DXMaxT set to 6.81D-01 ITU= 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 ITU= 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 ITU= 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00088 0.00078 0.00097 0.00130 0.00157 Eigenvalues --- 0.00183 0.00264 0.00333 0.00476 0.00781 Eigenvalues --- 0.01222 0.01585 0.01588 0.01952 0.02399 Eigenvalues --- 0.02871 0.02989 0.03183 0.03251 0.04596 Eigenvalues --- 0.05620 0.06197 0.06720 0.06784 0.06793 Eigenvalues --- 0.07051 0.07087 0.07105 0.07644 0.09444 Eigenvalues --- 0.09523 0.09554 0.10575 0.10916 0.12695 Eigenvalues --- 0.12759 0.16645 0.18242 0.20337 0.25214 Eigenvalues --- 0.26934 0.29747 0.29762 0.31062 0.33948 Eigenvalues --- 0.42355 0.43403 0.43553 0.58890 0.60107 Eigenvalues --- 0.64030 0.66093 0.67265 0.67316 0.76333 Eigenvalues --- 0.99214 1.07742 1.21589 1.21697 1.46730 Eigenvalues --- 1.57562 1.57617 2.92488 RFO step: Lambda=-9.16127773D-04 EMin=-8.78994079D-04 I= 1 Eig= -8.79D-04 Dot1= 7.13D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.13D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.70D-03. Quartic linear search produced a step of -0.39352. B after Tr= 0.004955 -0.006389 0.014518 Rot= 0.999996 0.002476 -0.001052 0.000547 Ang= 0.31 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.76615 0.00412 0.01141 -0.00233 0.01748 -3.74867 Y1 5.38357 -0.00312 -0.03455 -0.05185 -0.09421 5.28936 Z1 -1.06145 -0.00001 -0.01252 -0.03499 -0.05131 -1.11275 X2 -7.30407 -0.00014 -0.02709 -0.08897 -0.11857 -7.42265 Y2 -2.83413 0.00008 -0.03634 -0.03258 -0.07728 -2.91141 Z2 -2.21681 0.00007 0.07592 0.08719 0.20763 -2.00918 X3 -6.03342 -0.00018 0.01591 -0.00898 0.00677 -6.02664 Y3 3.54821 0.00025 -0.06493 -0.07259 -0.15811 3.39011 Z3 -4.17897 -0.00067 0.00515 -0.02290 -0.00739 -4.18636 X4 2.64370 -0.01286 0.07781 0.12746 0.22320 2.86690 Y4 2.53747 -0.00201 0.03512 0.04096 0.09033 2.62780 Z4 4.54939 0.00445 0.07930 0.17992 0.25473 4.80413 X5 5.47511 0.00661 0.09006 0.15436 0.26065 5.73577 Y5 3.00386 0.00066 0.01030 0.00016 0.01657 3.02042 Z5 3.58989 -0.00297 0.06058 0.15245 0.20054 3.79043 X6 7.50324 0.00586 0.09690 0.15971 0.27171 7.77495 Y6 3.32699 0.00159 -0.00656 -0.01071 -0.01682 3.31017 Z6 2.89264 -0.00157 0.05962 0.16109 0.20248 3.09512 X7 3.95049 -0.00172 -0.04929 -0.05934 -0.10417 3.84632 Y7 -3.94831 -0.00053 0.03016 0.05021 0.07857 -3.86974 Z7 1.80425 -0.00018 -0.00066 -0.03555 -0.01063 1.79361 X8 5.13063 -0.00052 -0.04044 -0.05591 -0.09363 5.03700 Y8 -2.34986 0.00038 0.03741 0.08015 0.10615 -2.24371 Z8 0.08706 -0.00092 0.01428 -0.00453 0.02473 0.11179 X9 3.74706 -0.00142 -0.01928 -0.03046 -0.05014 3.69692 Y9 -1.27596 -0.00101 0.01874 0.05287 0.05169 -1.22427 Z9 -1.87344 0.00087 -0.00793 -0.03369 -0.02888 -1.90232 X10 1.18411 0.00168 -0.00616 -0.00738 -0.01534 1.16876 Y10 -1.81417 0.00069 -0.00682 -0.00249 -0.02817 -1.84234 Z10 -2.12615 0.00011 -0.04435 -0.09252 -0.11575 -2.24189 X11 0.00704 0.00002 -0.01468 -0.01074 -0.02550 -0.01846 Y11 -3.42188 -0.00048 -0.01413 -0.03158 -0.05500 -3.47688 Z11 -0.41677 0.00109 -0.05927 -0.12282 -0.15035 -0.56712 X12 1.38777 0.00130 -0.03604 -0.03637 -0.06935 1.31842 Y12 -4.48548 0.00099 0.00444 -0.00508 -0.00139 -4.48687 Z12 1.55164 -0.00081 -0.03738 -0.09421 -0.09763 1.45401 X13 5.02697 -0.00111 -0.06661 -0.08021 -0.13990 4.88707 Y13 -4.77231 0.00055 0.04487 0.07038 0.12011 -4.65220 Z13 3.34199 -0.00138 0.01666 -0.01357 0.03037 3.37236 X14 7.12594 -0.00200 -0.05026 -0.07325 -0.11969 7.00625 Y14 -1.92514 -0.00041 0.05598 0.12125 0.16500 -1.76014 Z14 0.28731 -0.00038 0.04210 0.04010 0.09066 0.37797 X15 4.66518 -0.00048 -0.01217 -0.02755 -0.04145 4.62373 Y15 -0.01697 -0.00051 0.02306 0.07345 0.06914 0.05217 Z15 -3.20131 0.00050 0.00282 -0.01126 -0.00399 -3.20531 X16 0.10250 0.00110 0.01085 0.01415 0.02076 0.12326 Y16 -0.97758 -0.00051 -0.02193 -0.02531 -0.07272 -1.05031 Z16 -3.65375 0.00137 -0.06172 -0.11648 -0.15882 -3.81256 X17 -1.99032 0.00232 -0.00363 0.00868 0.00386 -1.98646 Y17 -3.84295 0.00049 -0.03538 -0.07660 -0.12046 -3.96342 Z17 -0.61830 0.00049 -0.08810 -0.16954 -0.21935 -0.83765 X18 0.46673 0.00042 -0.04293 -0.03851 -0.07703 0.38970 Y18 -5.73372 0.00053 -0.00153 -0.02927 -0.02408 -5.75780 Z18 2.88746 -0.00044 -0.04955 -0.11929 -0.12662 2.76084 X19 -7.76143 -0.00068 0.01355 -0.02219 -0.00513 -7.76656 Y19 0.95049 0.00125 -0.02299 -0.00929 -0.03592 0.91457 Z19 -1.22557 -0.00085 0.03984 0.01903 0.08520 -1.14037 X20 -4.81783 -0.00013 0.03899 -0.00375 0.04598 -4.77185 Y20 2.18145 0.00050 -0.01915 -0.01126 -0.02352 2.15793 Z20 1.62357 -0.00024 0.00597 -0.00443 0.01543 1.63900 X21 -11.33729 0.00178 0.03450 0.01630 0.05795 -11.27933 Y21 2.36836 -0.00130 0.02354 0.06086 0.08922 2.45758 Z21 -0.29964 0.00046 0.03126 0.03262 0.08998 -0.20966 X22 0.09096 -0.00256 0.00039 -0.00991 -0.00281 0.08815 Y22 5.41620 -0.00057 -0.00705 -0.02552 -0.04878 5.36742 Z22 -1.93094 0.00054 -0.01027 -0.01207 -0.03462 -1.96556 X23 -5.49692 -0.00141 -0.02180 -0.03826 -0.04565 -5.54257 Y23 8.68187 0.00250 -0.01226 -0.01769 -0.03030 8.65157 Z23 0.18790 0.00044 -0.06177 -0.11801 -0.19642 -0.00852 Item Value Threshold Converged? Maximum Force 0.012864 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.271713 0.001800 NO RMS Displacement 0.109592 0.001200 NO Predicted change in Energy=-9.204385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.983711 2.799009 -0.588842 2 17 0 -3.927896 -1.540651 -1.063212 3 17 0 -3.189162 1.793966 -2.215327 4 17 0 1.517097 1.390570 2.542234 5 6 0 3.035236 1.598340 2.005810 6 7 0 4.114327 1.751666 1.637865 7 6 0 2.035384 -2.047780 0.949140 8 6 0 2.665468 -1.187318 0.059157 9 6 0 1.956327 -0.647856 -1.006662 10 6 0 0.618482 -0.974926 -1.186359 11 6 0 -0.009769 -1.839888 -0.300109 12 6 0 0.697680 -2.374350 0.769429 13 1 0 2.586126 -2.461837 1.784577 14 1 0 3.707547 -0.931428 0.200013 15 1 0 2.446770 0.027608 -1.696176 16 1 0 0.065226 -0.555798 -2.017522 17 1 0 -1.051191 -2.097351 -0.443264 18 1 0 0.206222 -3.046899 1.460974 19 13 0 -4.109884 0.483972 -0.603459 20 17 0 -2.525157 1.141928 0.867321 21 17 0 -5.968766 1.300496 -0.110947 22 17 0 0.046648 2.840314 -1.040129 23 17 0 -2.933004 4.578214 -0.004511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.778863 0.000000 3 Cl 2.260239 3.604548 0.000000 4 Cl 4.903365 7.158159 6.704177 0.000000 5 C 5.776128 8.231487 7.523258 1.623473 0.000000 6 N 6.575805 9.100138 8.257713 2.773784 1.150360 7 C 6.481502 6.314067 7.215867 3.824763 3.925614 8 C 6.158374 6.697537 6.952555 3.758980 3.418490 9 C 5.251605 5.951837 5.822322 4.116159 3.909531 10 C 4.622880 4.583095 4.819097 4.506160 4.759448 11 C 5.049671 4.002948 5.194372 4.565751 5.139137 12 C 5.983177 5.044757 6.433597 4.241332 4.772324 13 H 7.361591 7.168749 8.213711 4.069140 4.090926 14 H 6.850464 7.763174 7.799118 3.959260 3.180036 15 H 5.341911 6.595184 5.929019 4.548194 4.064258 16 H 4.182583 4.222045 4.018901 5.166009 5.445041 17 H 4.986495 2.994943 4.780532 5.260693 6.029509 18 H 6.570555 5.072596 6.962600 4.751699 5.466115 19 Al 3.143283 2.084128 2.271989 6.510009 7.687838 20 Cl 2.271452 3.590385 3.220058 4.382576 5.694071 21 Cl 4.284226 3.625475 3.521097 7.942646 9.254265 22 Cl 2.080318 5.915267 3.598111 4.134889 4.444312 23 Cl 2.099564 6.288972 3.564458 6.037415 6.967133 6 7 8 9 10 6 N 0.000000 7 C 4.385445 0.000000 8 C 3.637188 1.389053 0.000000 9 C 4.172313 2.406491 1.389198 0.000000 10 C 5.256565 2.778305 2.405529 1.388918 0.000000 11 C 5.801996 2.405512 2.777014 2.405346 1.388631 12 C 5.426939 1.388667 2.405352 2.778394 2.406193 13 H 4.484476 1.082920 2.146571 3.387948 3.861215 14 H 3.071136 2.145591 1.082243 2.145518 3.386183 15 H 4.107182 3.387354 2.145942 1.082689 2.146538 16 H 5.922960 3.861167 3.387133 2.146293 1.082863 17 H 6.769682 3.386471 3.859292 3.385796 2.144723 18 H 6.191187 2.146170 3.386889 3.861023 3.386946 19 Al 8.617901 6.825294 7.009826 6.184054 4.982530 20 Cl 6.711800 5.565919 5.746398 5.176760 4.310584 21 Cl 10.243566 8.740774 8.987109 8.210084 7.051659 22 Cl 4.990272 5.639656 4.928333 3.976849 3.860626 23 Cl 7.768632 8.336553 8.036684 7.226457 6.696804 11 12 13 14 15 11 C 0.000000 12 C 1.389260 0.000000 13 H 3.386946 2.145788 0.000000 14 H 3.859256 3.386083 2.471959 0.000000 15 H 3.386905 3.861079 4.281635 2.470798 0.000000 16 H 2.145697 3.387362 4.944074 4.280777 2.472929 17 H 1.082285 2.146136 4.280910 4.941534 4.280300 18 H 2.145912 1.082630 2.472035 4.280714 4.943708 19 Al 4.722636 5.759123 7.695262 7.985058 6.662733 20 Cl 4.072014 4.770793 6.320893 6.602325 5.703795 21 Cl 6.738504 7.662966 9.535949 9.935250 8.657623 22 Cl 4.738682 5.557973 6.522325 5.400571 3.755303 23 Cl 7.058662 7.881560 9.122716 8.631043 7.246496 16 17 18 19 20 16 H 0.000000 17 H 2.470032 0.000000 18 H 4.280817 2.471609 0.000000 19 Al 4.529044 4.005558 5.946234 0.000000 20 Cl 4.232573 3.792511 5.035785 2.259969 0.000000 21 Cl 6.594688 5.986513 7.713705 2.089191 3.583377 22 Cl 3.534009 5.093332 6.398458 4.797894 3.624508 23 Cl 6.276916 6.949597 8.375246 4.301930 3.568542 21 22 23 21 Cl 0.000000 22 Cl 6.278505 0.000000 23 Cl 4.468850 3.601545 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.111586 -1.585497 -0.498284 2 17 0 2.208864 3.040387 -0.013810 3 17 0 2.450450 -0.167182 -1.640434 4 17 0 -3.251932 -1.253225 1.713571 5 6 0 -4.522058 -1.631700 0.775914 6 7 0 -5.426973 -1.908164 0.121677 7 6 0 -4.042246 2.244676 0.383569 8 6 0 -4.253509 1.429730 -0.721284 9 6 0 -3.214401 1.177381 -1.608102 10 6 0 -1.965613 1.746227 -1.393541 11 6 0 -1.756081 2.565798 -0.292316 12 6 0 -2.793489 2.813014 0.598029 13 1 0 -4.850139 2.434756 1.079195 14 1 0 -5.226210 0.985414 -0.887670 15 1 0 -3.378491 0.537017 -2.465554 16 1 0 -1.155360 1.551002 -2.084895 17 1 0 -0.783760 3.011872 -0.128155 18 1 0 -2.628347 3.450409 1.457415 19 13 0 2.673204 1.029688 0.277851 20 17 0 0.942866 -0.090959 1.203887 21 17 0 4.481402 0.472738 1.163824 22 17 0 -0.698682 -1.899710 -1.473948 23 17 0 2.225458 -3.246671 0.140434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2698346 0.1325606 0.1064970 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2400.8747272736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2400.8569561510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25326 LenP2D= 55337. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.44D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999920 -0.006960 0.003583 0.009924 Ang= -1.45 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24401712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2848. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2341 87. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2848. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2839 252. Error on total polarization charges = 0.01980 SCF Done: E(RwB97XD) = -4031.90643536 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77488-101.74657-101.74482-101.69454-101.69329 Alpha occ. eigenvalues -- -101.69192-101.69057 -56.26672 -56.26657 -14.46122 Alpha occ. eigenvalues -- -10.39027 -10.29041 -10.29024 -10.29000 -10.28963 Alpha occ. eigenvalues -- -10.28931 -10.28908 -9.65863 -9.63410 -9.63243 Alpha occ. eigenvalues -- -9.58198 -9.58073 -9.57937 -9.57790 -7.40630 Alpha occ. eigenvalues -- -7.39583 -7.39582 -7.37596 -7.37535 -7.37426 Alpha occ. eigenvalues -- -7.37369 -7.37251 -7.37085 -7.32502 -7.32378 Alpha occ. eigenvalues -- -7.32239 -7.32132 -7.32118 -7.32093 -7.32010 Alpha occ. eigenvalues -- -7.31990 -7.31870 -7.31859 -7.31725 -7.31712 Alpha occ. eigenvalues -- -4.33357 -4.33329 -2.87433 -2.87405 -2.87305 Alpha occ. eigenvalues -- -2.87270 -2.87133 -2.87110 -1.06547 -1.00551 Alpha occ. eigenvalues -- -0.99119 -0.96591 -0.96225 -0.92775 -0.92440 Alpha occ. eigenvalues -- -0.91707 -0.91507 -0.84961 -0.84950 -0.69967 Alpha occ. eigenvalues -- -0.69953 -0.66148 -0.61897 -0.58304 -0.58233 Alpha occ. eigenvalues -- -0.55000 -0.53799 -0.53026 -0.52953 -0.52741 Alpha occ. eigenvalues -- -0.51194 -0.50939 -0.50715 -0.50678 -0.48968 Alpha occ. eigenvalues -- -0.48465 -0.48108 -0.47451 -0.46690 -0.46385 Alpha occ. eigenvalues -- -0.45318 -0.43663 -0.43505 -0.43131 -0.42707 Alpha occ. eigenvalues -- -0.42614 -0.42421 -0.42279 -0.41767 -0.41691 Alpha occ. eigenvalues -- -0.41512 -0.41275 -0.41194 -0.33674 -0.33654 Alpha virt. eigenvalues -- 0.03766 0.05107 0.05147 0.05583 0.06087 Alpha virt. eigenvalues -- 0.07132 0.08033 0.08184 0.08957 0.09951 Alpha virt. eigenvalues -- 0.10770 0.11614 0.12560 0.12631 0.14060 Alpha virt. eigenvalues -- 0.15389 0.16113 0.16368 0.17476 0.17762 Alpha virt. eigenvalues -- 0.18469 0.18876 0.19767 0.19846 0.20529 Alpha virt. eigenvalues -- 0.21126 0.21457 0.22110 0.22985 0.23745 Alpha virt. eigenvalues -- 0.24033 0.25092 0.25546 0.25694 0.27052 Alpha virt. eigenvalues -- 0.27167 0.27774 0.28901 0.29253 0.29548 Alpha virt. eigenvalues -- 0.29632 0.30012 0.30666 0.30853 0.31049 Alpha virt. eigenvalues -- 0.31199 0.32265 0.32456 0.33518 0.34395 Alpha virt. eigenvalues -- 0.34550 0.34868 0.36436 0.36623 0.36947 Alpha virt. eigenvalues -- 0.37991 0.38615 0.38988 0.39653 0.39936 Alpha virt. eigenvalues -- 0.40216 0.40878 0.41085 0.41287 0.41479 Alpha virt. eigenvalues -- 0.41849 0.42157 0.42382 0.42858 0.43329 Alpha virt. eigenvalues -- 0.43562 0.44458 0.45526 0.46334 0.47341 Alpha virt. eigenvalues -- 0.47861 0.48239 0.48460 0.49076 0.49628 Alpha virt. eigenvalues -- 0.49870 0.50267 0.50922 0.51167 0.51301 Alpha virt. eigenvalues -- 0.51955 0.52547 0.52647 0.53094 0.53867 Alpha virt. eigenvalues -- 0.54299 0.55028 0.55277 0.55874 0.56104 Alpha virt. eigenvalues -- 0.56446 0.56998 0.57480 0.57852 0.58446 Alpha virt. eigenvalues -- 0.58639 0.59522 0.59943 0.60156 0.60805 Alpha virt. eigenvalues -- 0.61226 0.61799 0.62793 0.63073 0.63731 Alpha virt. eigenvalues -- 0.64210 0.64812 0.65034 0.65916 0.66180 Alpha virt. eigenvalues -- 0.66514 0.66694 0.67399 0.68494 0.69266 Alpha virt. eigenvalues -- 0.70123 0.70900 0.71338 0.71966 0.72798 Alpha virt. eigenvalues -- 0.73524 0.75015 0.75487 0.76034 0.76272 Alpha virt. eigenvalues -- 0.76740 0.77703 0.78513 0.79236 0.80200 Alpha virt. eigenvalues -- 0.80655 0.81186 0.81892 0.83548 0.83557 Alpha virt. eigenvalues -- 0.84051 0.84221 0.84665 0.85494 0.86158 Alpha virt. eigenvalues -- 0.87158 0.87728 0.87908 0.88294 0.89248 Alpha virt. eigenvalues -- 0.90029 0.90461 0.93223 0.94119 0.95431 Alpha virt. eigenvalues -- 0.96847 0.97334 0.99392 1.00111 1.02054 Alpha virt. eigenvalues -- 1.04139 1.04761 1.05578 1.06495 1.07003 Alpha virt. eigenvalues -- 1.07224 1.08284 1.08678 1.09706 1.10393 Alpha virt. eigenvalues -- 1.11060 1.11503 1.11941 1.12241 1.12992 Alpha virt. eigenvalues -- 1.13379 1.14527 1.15008 1.15059 1.15182 Alpha virt. eigenvalues -- 1.16137 1.17313 1.17626 1.17912 1.18180 Alpha virt. eigenvalues -- 1.18506 1.18791 1.19604 1.20793 1.20978 Alpha virt. eigenvalues -- 1.21509 1.22469 1.24580 1.25457 1.26232 Alpha virt. eigenvalues -- 1.26988 1.27898 1.29015 1.29410 1.30942 Alpha virt. eigenvalues -- 1.32561 1.33656 1.33981 1.34483 1.35336 Alpha virt. eigenvalues -- 1.37642 1.38198 1.38797 1.41307 1.43176 Alpha virt. eigenvalues -- 1.43411 1.44787 1.45392 1.47200 1.47738 Alpha virt. eigenvalues -- 1.50525 1.54984 1.56987 1.57672 1.58951 Alpha virt. eigenvalues -- 1.59119 1.61585 1.63928 1.66646 1.67061 Alpha virt. eigenvalues -- 1.68039 1.69094 1.69916 1.72065 1.73069 Alpha virt. eigenvalues -- 1.76584 1.77044 1.80264 1.82012 1.82014 Alpha virt. eigenvalues -- 1.82362 1.82700 1.82996 1.83191 1.84451 Alpha virt. eigenvalues -- 1.84750 1.85250 1.86013 1.86179 1.86542 Alpha virt. eigenvalues -- 1.86674 1.87691 1.87999 1.88143 1.89161 Alpha virt. eigenvalues -- 1.89676 1.89726 1.90088 1.90179 1.91054 Alpha virt. eigenvalues -- 1.91232 1.94737 1.95247 1.95591 1.95773 Alpha virt. eigenvalues -- 1.96575 1.97467 1.97946 1.98507 1.98729 Alpha virt. eigenvalues -- 1.99638 2.00222 2.00683 2.01231 2.01608 Alpha virt. eigenvalues -- 2.02330 2.03158 2.03712 2.05334 2.05698 Alpha virt. eigenvalues -- 2.06123 2.06636 2.07966 2.09430 2.09986 Alpha virt. eigenvalues -- 2.10334 2.10478 2.11801 2.12096 2.12313 Alpha virt. eigenvalues -- 2.12774 2.13114 2.13367 2.13734 2.14076 Alpha virt. eigenvalues -- 2.14192 2.14381 2.14525 2.15059 2.15759 Alpha virt. eigenvalues -- 2.16442 2.16525 2.16886 2.16914 2.17162 Alpha virt. eigenvalues -- 2.17262 2.17841 2.18075 2.19488 2.20758 Alpha virt. eigenvalues -- 2.22719 2.25152 2.25498 2.25768 2.26135 Alpha virt. eigenvalues -- 2.27216 2.27446 2.28464 2.29248 2.30872 Alpha virt. eigenvalues -- 2.31042 2.31395 2.32462 2.32859 2.33263 Alpha virt. eigenvalues -- 2.34216 2.34281 2.34653 2.35421 2.35608 Alpha virt. eigenvalues -- 2.35739 2.36354 2.37092 2.37295 2.37668 Alpha virt. eigenvalues -- 2.38120 2.38381 2.38689 2.39174 2.39658 Alpha virt. eigenvalues -- 2.39886 2.40961 2.41933 2.42981 2.45048 Alpha virt. eigenvalues -- 2.45364 2.45912 2.46272 2.46867 2.47248 Alpha virt. eigenvalues -- 2.48593 2.48820 2.50579 2.51924 2.53612 Alpha virt. eigenvalues -- 2.53750 2.54842 2.55368 2.57433 2.58513 Alpha virt. eigenvalues -- 2.60514 2.61188 2.61644 2.66171 2.68233 Alpha virt. eigenvalues -- 2.69287 2.69891 2.70990 2.71200 2.72261 Alpha virt. eigenvalues -- 2.72911 2.74097 2.74841 2.78123 2.78287 Alpha virt. eigenvalues -- 2.78445 2.81227 2.83564 2.84096 2.85010 Alpha virt. eigenvalues -- 2.85157 2.85944 2.86779 2.87402 2.90781 Alpha virt. eigenvalues -- 2.91055 2.91687 2.91904 2.96717 2.97749 Alpha virt. eigenvalues -- 2.98159 2.98343 2.99281 2.99920 3.01267 Alpha virt. eigenvalues -- 3.02678 3.05956 3.06175 3.08969 3.11561 Alpha virt. eigenvalues -- 3.12860 3.13426 3.13579 3.14390 3.14697 Alpha virt. eigenvalues -- 3.14896 3.15371 3.16450 3.20434 3.21866 Alpha virt. eigenvalues -- 3.22623 3.23071 3.23825 3.26983 3.27453 Alpha virt. eigenvalues -- 3.29999 3.30702 3.31965 3.32330 3.34804 Alpha virt. eigenvalues -- 3.35519 3.38957 3.39700 3.39852 3.40126 Alpha virt. eigenvalues -- 3.40549 3.41173 3.42387 3.44537 3.49306 Alpha virt. eigenvalues -- 3.49606 3.49932 3.50632 3.52863 3.59358 Alpha virt. eigenvalues -- 3.59730 3.63420 3.64083 3.65270 3.68239 Alpha virt. eigenvalues -- 3.69272 3.71079 3.72735 3.77260 3.84488 Alpha virt. eigenvalues -- 3.84836 3.85508 3.86113 3.86518 3.86556 Alpha virt. eigenvalues -- 3.86685 3.88458 3.89527 3.90649 3.90989 Alpha virt. eigenvalues -- 3.91760 3.92368 3.92527 3.93911 3.95253 Alpha virt. eigenvalues -- 3.96554 3.97234 3.98024 3.99936 4.00045 Alpha virt. eigenvalues -- 4.02444 4.03634 4.04044 4.07037 4.07584 Alpha virt. eigenvalues -- 4.15644 4.18597 4.19295 4.23515 4.24275 Alpha virt. eigenvalues -- 4.24826 4.29857 4.32010 4.32522 4.33344 Alpha virt. eigenvalues -- 4.35892 4.36203 4.40287 4.40709 4.40881 Alpha virt. eigenvalues -- 4.41042 4.41697 4.48955 4.55646 4.56291 Alpha virt. eigenvalues -- 4.57392 4.57728 4.64096 4.67648 4.67796 Alpha virt. eigenvalues -- 4.69879 4.74189 4.74637 4.75448 4.76396 Alpha virt. eigenvalues -- 4.79899 4.84814 4.85525 4.86012 4.86806 Alpha virt. eigenvalues -- 4.86988 4.90979 4.96462 5.07819 5.08453 Alpha virt. eigenvalues -- 5.11138 5.13036 5.15030 5.22276 5.22924 Alpha virt. eigenvalues -- 5.30338 5.31226 5.32090 5.44158 5.45172 Alpha virt. eigenvalues -- 5.51706 5.53614 5.55766 5.63598 5.63915 Alpha virt. eigenvalues -- 5.64659 5.67247 5.68389 5.87317 5.87613 Alpha virt. eigenvalues -- 5.91874 5.94872 6.26393 6.26672 6.32225 Alpha virt. eigenvalues -- 6.89679 7.79850 7.86866 8.07612 8.09148 Alpha virt. eigenvalues -- 8.13190 8.13481 8.13989 8.14666 8.14963 Alpha virt. eigenvalues -- 8.16263 8.16485 8.17112 8.17466 8.18524 Alpha virt. eigenvalues -- 8.18962 8.19684 8.20360 8.20941 8.22158 Alpha virt. eigenvalues -- 8.23021 8.24304 8.25032 8.25410 8.27822 Alpha virt. eigenvalues -- 8.28750 8.29848 8.30378 8.30525 8.31095 Alpha virt. eigenvalues -- 8.31751 8.32526 8.33735 8.35475 8.35692 Alpha virt. eigenvalues -- 8.35901 8.44851 8.49583 9.42999 9.46461 Alpha virt. eigenvalues -- 9.49126 9.54542 9.55867 9.61928 10.79468 Alpha virt. eigenvalues -- 10.81780 10.83203 10.84354 10.85241 10.85927 Alpha virt. eigenvalues -- 10.87050 10.87308 10.88784 10.90032 10.93354 Alpha virt. eigenvalues -- 10.94185 11.03688 11.07848 11.09016 11.10515 Alpha virt. eigenvalues -- 11.20678 11.23255 11.27682 11.28933 11.43761 Alpha virt. eigenvalues -- 22.47418 22.63353 23.28178 23.28963 23.38822 Alpha virt. eigenvalues -- 23.39501 24.25509 24.98094 24.99226 25.03498 Alpha virt. eigenvalues -- 25.23624 25.29719 25.46634 26.62930 32.21107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927930 -0.001457 0.277569 0.001353 -0.000119 -0.000027 2 Cl -0.001457 16.773965 -0.011054 0.000000 0.000000 -0.000000 3 Cl 0.277569 -0.011054 16.635271 -0.000000 0.000000 -0.000000 4 Cl 0.001353 0.000000 -0.000000 16.505416 0.406216 -0.049594 5 C -0.000119 0.000000 0.000000 0.406216 4.784581 0.848188 6 N -0.000027 -0.000000 -0.000000 -0.049594 0.848188 6.297345 7 C -0.000036 0.000016 -0.000002 0.002186 -0.001377 -0.000728 8 C -0.000066 -0.000001 0.000003 -0.003407 0.005330 -0.003635 9 C 0.000169 0.000025 -0.000150 0.000230 -0.000453 -0.000876 10 C 0.000603 0.000653 -0.000698 -0.000302 -0.000287 0.000014 11 C 0.000528 -0.006749 0.000173 0.001296 0.000077 0.000020 12 C 0.000009 0.000085 0.000027 -0.002177 -0.000387 -0.000013 13 H 0.000000 0.000000 -0.000000 0.000070 0.000247 0.000044 14 H -0.000002 -0.000000 0.000000 -0.000152 -0.001452 0.002949 15 H 0.000040 -0.000000 -0.000004 -0.000207 0.000299 0.000252 16 H 0.000331 0.000641 0.000928 0.000000 -0.000009 -0.000001 17 H 0.000049 0.007037 0.000028 0.000001 -0.000001 0.000000 18 H -0.000004 0.000028 0.000000 -0.000167 -0.000000 0.000001 19 Al 0.015813 0.481329 0.271683 -0.000004 0.000001 -0.000000 20 Cl 0.266955 -0.012098 -0.040572 -0.000013 -0.000005 -0.000000 21 Cl -0.000799 -0.013375 -0.015743 0.000000 0.000000 0.000000 22 Cl 0.484320 0.000004 -0.011258 -0.000750 0.001370 -0.000080 23 Cl 0.483847 -0.000006 -0.014042 -0.000007 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000036 -0.000066 0.000169 0.000603 0.000528 0.000009 2 Cl 0.000016 -0.000001 0.000025 0.000653 -0.006749 0.000085 3 Cl -0.000002 0.000003 -0.000150 -0.000698 0.000173 0.000027 4 Cl 0.002186 -0.003407 0.000230 -0.000302 0.001296 -0.002177 5 C -0.001377 0.005330 -0.000453 -0.000287 0.000077 -0.000387 6 N -0.000728 -0.003635 -0.000876 0.000014 0.000020 -0.000013 7 C 4.965727 0.427521 -0.051055 -0.032651 -0.038244 0.465790 8 C 0.427521 5.083918 0.423943 -0.019529 -0.052222 -0.032123 9 C -0.051055 0.423943 4.954988 0.441632 -0.036628 -0.021391 10 C -0.032651 -0.019529 0.441632 5.030529 0.417997 -0.032034 11 C -0.038244 -0.052222 -0.036628 0.417997 5.004143 0.461317 12 C 0.465790 -0.032123 -0.021391 -0.032034 0.461317 4.934232 13 H 0.446295 -0.040703 0.007364 -0.002706 0.008468 -0.039353 14 H -0.038420 0.447648 -0.040846 0.007569 -0.002883 0.006945 15 H 0.007772 -0.038090 0.445169 -0.042036 0.008351 -0.002749 16 H -0.002138 0.007130 -0.037069 0.441432 -0.036904 0.006709 17 H 0.004965 -0.001575 0.003616 -0.042388 0.429924 -0.024590 18 H -0.035934 0.007002 -0.002029 0.007243 -0.035479 0.439431 19 Al -0.000010 -0.000002 -0.000110 0.000587 0.000312 0.000256 20 Cl -0.000193 0.000085 -0.000272 0.000830 -0.003056 0.001344 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000010 0.000000 22 Cl 0.000154 -0.001291 0.000252 -0.003919 0.000707 -0.000106 23 Cl 0.000000 -0.000000 0.000005 -0.000025 0.000007 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000040 0.000331 0.000049 -0.000004 2 Cl 0.000000 -0.000000 -0.000000 0.000641 0.007037 0.000028 3 Cl -0.000000 0.000000 -0.000004 0.000928 0.000028 0.000000 4 Cl 0.000070 -0.000152 -0.000207 0.000000 0.000001 -0.000167 5 C 0.000247 -0.001452 0.000299 -0.000009 -0.000001 -0.000000 6 N 0.000044 0.002949 0.000252 -0.000001 0.000000 0.000001 7 C 0.446295 -0.038420 0.007772 -0.002138 0.004965 -0.035934 8 C -0.040703 0.447648 -0.038090 0.007130 -0.001575 0.007002 9 C 0.007364 -0.040846 0.445169 -0.037069 0.003616 -0.002029 10 C -0.002706 0.007569 -0.042036 0.441432 -0.042388 0.007243 11 C 0.008468 -0.002883 0.008351 -0.036904 0.429924 -0.035479 12 C -0.039353 0.006945 -0.002749 0.006709 -0.024590 0.439431 13 H 0.487643 -0.003986 -0.000119 0.000034 -0.000163 -0.004217 14 H -0.003986 0.477928 -0.004006 -0.000114 0.000040 -0.000122 15 H -0.000119 -0.004006 0.488432 -0.004090 -0.000117 0.000030 16 H 0.000034 -0.000114 -0.004090 0.488656 -0.004164 -0.000120 17 H -0.000163 0.000040 -0.000117 -0.004164 0.479504 -0.003702 18 H -0.004217 -0.000122 0.000030 -0.000120 -0.003702 0.487240 19 Al 0.000000 0.000000 -0.000006 0.000403 -0.000480 0.000011 20 Cl -0.000001 0.000000 0.000004 -0.000135 -0.000068 0.000009 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000013 -0.000000 22 Cl -0.000000 -0.000022 0.001787 0.000934 0.000028 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015813 0.266955 -0.000799 0.484320 0.483847 2 Cl 0.481329 -0.012098 -0.013375 0.000004 -0.000006 3 Cl 0.271683 -0.040572 -0.015743 -0.011258 -0.014042 4 Cl -0.000004 -0.000013 0.000000 -0.000750 -0.000007 5 C 0.000001 -0.000005 0.000000 0.001370 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000080 0.000000 7 C -0.000010 -0.000193 0.000000 0.000154 0.000000 8 C -0.000002 0.000085 0.000000 -0.001291 -0.000000 9 C -0.000110 -0.000272 -0.000000 0.000252 0.000005 10 C 0.000587 0.000830 -0.000003 -0.003919 -0.000025 11 C 0.000312 -0.003056 -0.000010 0.000707 0.000007 12 C 0.000256 0.001344 0.000000 -0.000106 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000022 -0.000000 15 H -0.000006 0.000004 -0.000000 0.001787 0.000000 16 H 0.000403 -0.000135 -0.000001 0.000934 -0.000002 17 H -0.000480 -0.000068 0.000013 0.000028 0.000000 18 H 0.000011 0.000009 -0.000000 -0.000001 -0.000000 19 Al 10.928193 0.279124 0.486356 -0.001383 -0.001494 20 Cl 0.279124 16.638690 -0.013370 -0.010744 -0.014077 21 Cl 0.486356 -0.013370 16.781261 -0.000006 -0.000220 22 Cl -0.001383 -0.010744 -0.000006 16.770627 -0.014400 23 Cl -0.001494 -0.014077 -0.000220 -0.014400 16.791505 Mulliken charges: 1 1 Al 0.542993 2 Cl -0.219042 3 Cl -0.092159 4 Cl 0.140009 5 C -0.042218 6 N -0.093858 7 C -0.119640 8 C -0.209936 9 C -0.086513 10 C -0.172510 11 C -0.121145 12 C -0.161224 13 H 0.141083 14 H 0.148926 15 H 0.139290 16 H 0.137551 17 H 0.152043 18 H 0.140780 19 Al 0.539422 20 Cl -0.092436 21 Cl -0.224102 22 Cl -0.216224 23 Cl -0.231091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.542993 2 Cl -0.219042 3 Cl -0.092159 4 Cl 0.140009 5 C -0.042218 6 N -0.093858 7 C 0.021443 8 C -0.061010 9 C 0.052777 10 C -0.034959 11 C 0.030898 12 C -0.020444 19 Al 0.539422 20 Cl -0.092436 21 Cl -0.224102 22 Cl -0.216224 23 Cl -0.231091 Electronic spatial extent (au): = 9739.4461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1372 Y= 1.7188 Z= 1.8505 Tot= 3.3085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.0553 YY= -174.1188 ZZ= -149.7075 XY= -6.8323 XZ= -15.5064 YZ= 0.6044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4281 YY= -2.4916 ZZ= 21.9197 XY= -6.8323 XZ= -15.5064 YZ= 0.6044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 135.3384 YYY= -6.5908 ZZZ= 12.5846 XYY= 19.7306 XXY= 57.5647 XXZ= 14.6885 XZZ= 0.6741 YZZ= -8.4108 YYZ= 24.4472 XYZ= -1.9303 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9413.0206 YYYY= -3678.9531 ZZZZ= -1199.6476 XXXY= -393.8033 XXXZ= -261.4074 YYYX= 40.5759 YYYZ= 39.9762 ZZZX= -61.4031 ZZZY= 8.5263 XXYY= -2194.3277 XXZZ= -1518.3289 YYZZ= -785.1190 XXYZ= 6.8890 YYXZ= -87.4382 ZZXY= 25.6334 N-N= 2.400856956151D+03 E-N=-1.437425308828D+04 KE= 4.024839264962D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25326 LenP2D= 55337. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001250555 0.003049015 0.001356611 2 17 -0.000059383 0.000107722 0.000017279 3 17 0.000273870 -0.000262439 -0.000580050 4 17 0.001531073 0.000067892 -0.001228874 5 6 -0.000908724 0.000193303 0.000858293 6 7 -0.001262343 -0.000135764 0.000064877 7 6 -0.000033700 0.000028816 0.000061295 8 6 -0.000229215 -0.000098761 -0.000372028 9 6 0.000092559 -0.000303273 0.000466302 10 6 -0.000085562 0.000060614 0.000054706 11 6 0.000184927 0.000042125 0.000257355 12 6 -0.000022298 0.000221210 -0.000314380 13 1 -0.000121158 0.000135247 -0.000505643 14 1 -0.000261993 -0.000070853 -0.000064585 15 1 -0.000251010 -0.000177534 0.000260891 16 1 0.000074626 -0.000030712 0.000444355 17 1 0.000147774 0.000258539 0.000157560 18 1 0.000142598 0.000274352 -0.000137358 19 13 -0.000653415 0.000266427 -0.001721628 20 17 0.000504649 0.000612789 0.000718077 21 17 0.000172766 -0.000803275 0.000864336 22 17 0.000847204 -0.000760060 -0.000020606 23 17 0.001167309 -0.002675381 -0.000636783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049015 RMS 0.000744768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 60 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 ITU= 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 ITU= 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 ITU= 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00088 0.00078 0.00097 0.00131 0.00157 Eigenvalues --- 0.00182 0.00268 0.00335 0.00475 0.00782 Eigenvalues --- 0.01211 0.01585 0.01588 0.01952 0.02406 Eigenvalues --- 0.02871 0.02992 0.03184 0.03251 0.04602 Eigenvalues --- 0.05626 0.06199 0.06722 0.06784 0.06793 Eigenvalues --- 0.07052 0.07088 0.07105 0.07643 0.09442 Eigenvalues --- 0.09525 0.09555 0.10574 0.10911 0.12695 Eigenvalues --- 0.12759 0.16654 0.18242 0.20346 0.25213 Eigenvalues --- 0.26940 0.29747 0.29762 0.31064 0.33945 Eigenvalues --- 0.42370 0.43419 0.43555 0.58877 0.60033 Eigenvalues --- 0.64037 0.66082 0.67266 0.67319 0.76305 Eigenvalues --- 0.99222 1.07742 1.21592 1.21700 1.46730 Eigenvalues --- 1.57564 1.57618 2.92482 RFO step: Lambda=-8.80448307D-04 EMin=-8.79873122D-04 I= 1 Eig= -8.80D-04 Dot1= 1.00D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.00D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.30D-03. Quartic linear search produced a step of -0.56992. B after Tr= 0.004922 -0.006358 0.014620 Rot= 0.999996 0.002448 -0.000989 0.000570 Ang= 0.31 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.74867 -0.00125 -0.00996 -0.00257 -0.00381 -3.75248 Y1 5.28936 0.00305 0.05369 -0.05177 -0.00568 5.28368 Z1 -1.11275 0.00136 0.02924 -0.03509 -0.00969 -1.12244 X2 -7.42265 -0.00006 0.06758 -0.08881 -0.02362 -7.44627 Y2 -2.91141 0.00011 0.04404 -0.03276 0.00350 -2.90791 Z2 -2.00918 0.00002 -0.11833 0.08829 0.01350 -1.99568 X3 -6.02664 0.00027 -0.00386 -0.00918 -0.01256 -6.03920 Y3 3.39011 -0.00026 0.09011 -0.07277 -0.00273 3.38737 Z3 -4.18636 -0.00058 0.00421 -0.02260 -0.00847 -4.19483 X4 2.86690 0.00153 -0.12721 0.12767 0.01792 2.88482 Y4 2.62780 0.00007 -0.05148 0.04098 0.00351 2.63131 Z4 4.80413 -0.00123 -0.14518 0.17945 0.03035 4.83447 X5 5.73577 -0.00091 -0.14855 0.15449 0.02184 5.75761 Y5 3.02042 0.00019 -0.00944 0.00060 -0.00307 3.01735 Z5 3.79043 0.00086 -0.11429 0.15201 0.02620 3.81663 X6 7.77495 -0.00126 -0.15486 0.15984 0.01986 7.79481 Y6 3.31017 -0.00014 0.00959 -0.01011 -0.00045 3.30972 Z6 3.09512 0.00006 -0.11540 0.16057 0.02818 3.12330 X7 3.84632 -0.00003 0.05937 -0.05914 0.00425 3.85057 Y7 -3.86974 0.00003 -0.04478 0.05017 0.00332 -3.86643 Z7 1.79361 0.00006 0.00606 -0.03581 -0.00383 1.78978 X8 5.03700 -0.00023 0.05336 -0.05578 0.00015 5.03716 Y8 -2.24371 -0.00010 -0.06050 0.08004 0.00791 -2.23580 Z8 0.11179 -0.00037 -0.01410 -0.00495 -0.00348 0.10832 X9 3.69692 0.00009 0.02858 -0.03043 -0.00210 3.69482 Y9 -1.22427 -0.00030 -0.02946 0.05264 0.00322 -1.22106 Z9 -1.90232 0.00047 0.01646 -0.03413 -0.00444 -1.90676 X10 1.16876 -0.00009 0.00874 -0.00739 -0.00030 1.16846 Y10 -1.84234 0.00006 0.01606 -0.00277 -0.00549 -1.84783 Z10 -2.24189 0.00005 0.06597 -0.09283 -0.00557 -2.24746 X11 -0.01846 0.00018 0.01453 -0.01068 0.00363 -0.01483 Y11 -3.47688 0.00004 0.03135 -0.03179 -0.00969 -3.48658 Z11 -0.56712 0.00026 0.08569 -0.12298 -0.00561 -0.57273 X12 1.31842 -0.00002 0.03952 -0.03621 0.00594 1.32436 Y12 -4.48687 0.00022 0.00079 -0.00517 -0.00526 -4.49214 Z12 1.45401 -0.00031 0.05564 -0.09435 -0.00472 1.44929 X13 4.88707 -0.00012 0.07973 -0.07994 0.00605 4.89312 Y13 -4.65220 0.00014 -0.06845 0.07043 0.00644 -4.64576 Z13 3.37236 -0.00051 -0.01731 -0.01382 -0.00343 3.36893 X14 7.00625 -0.00026 0.06822 -0.07308 -0.00121 7.00504 Y14 -1.76014 -0.00007 -0.09404 0.12117 0.01458 -1.74556 Z14 0.37797 -0.00006 -0.05167 0.03959 -0.00281 0.37516 X15 4.62373 -0.00025 0.02363 -0.02757 -0.00530 4.61843 Y15 0.05217 -0.00018 -0.03940 0.07315 0.00637 0.05854 Z15 -3.20531 0.00026 0.00228 -0.01183 -0.00443 -3.20974 X16 0.12326 0.00007 -0.01183 0.01405 -0.00163 0.12163 Y16 -1.05031 -0.00003 0.04145 -0.02567 -0.00950 -1.05981 Z16 -3.81256 0.00044 0.09051 -0.11681 -0.00680 -3.81937 X17 -1.98646 0.00015 -0.00220 0.00871 0.00518 -1.98128 Y17 -3.96342 0.00026 0.06866 -0.07684 -0.01655 -3.97996 Z17 -0.83765 0.00016 0.12501 -0.16960 -0.00660 -0.84425 X18 0.38970 0.00014 0.04390 -0.03829 0.00935 0.39905 Y18 -5.75780 0.00027 0.01372 -0.02930 -0.00903 -5.76684 Z18 2.76084 -0.00014 0.07216 -0.11931 -0.00508 2.75576 X19 -7.76656 -0.00065 0.00292 -0.02219 -0.01559 -7.78215 Y19 0.91457 0.00027 0.02047 -0.00930 0.00799 0.92256 Z19 -1.14037 -0.00172 -0.04856 0.01967 -0.00341 -1.14379 X20 -4.77185 0.00050 -0.02620 -0.00362 -0.01922 -4.79107 Y20 2.15793 0.00061 0.01341 -0.01080 0.00967 2.16761 Z20 1.63900 0.00072 -0.00880 -0.00391 0.00079 1.63979 X21 -11.27933 0.00017 -0.03303 0.01610 -0.00963 -11.28896 Y21 2.45758 -0.00080 -0.05085 0.06062 0.01519 2.47278 Z21 -0.20966 0.00086 -0.05128 0.03316 0.00673 -0.20293 X22 0.08815 0.00085 0.00160 -0.01022 -0.00148 0.08667 Y22 5.36742 -0.00076 0.02780 -0.02544 -0.01374 5.35368 Z22 -1.96556 -0.00002 0.01973 -0.01235 -0.00442 -1.96998 X23 -5.54257 0.00117 0.02602 -0.03847 0.00227 -5.54031 Y23 8.65157 -0.00268 0.01727 -0.01759 -0.00050 8.65107 Z23 -0.00852 -0.00064 0.11195 -0.11812 -0.02295 -0.03147 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.030349 0.001800 NO RMS Displacement 0.010872 0.001200 NO Predicted change in Energy=-1.240758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.985728 2.796006 -0.593972 2 17 0 -3.940395 -1.538798 -1.056069 3 17 0 -3.195808 1.792519 -2.219810 4 17 0 1.526582 1.392428 2.558294 5 6 0 3.046794 1.596715 2.019673 6 7 0 4.124836 1.751427 1.652777 7 6 0 2.037632 -2.046024 0.947113 8 6 0 2.665549 -1.183134 0.057318 9 6 0 1.955216 -0.646155 -1.009012 10 6 0 0.618324 -0.977831 -1.189304 11 6 0 -0.007848 -1.845018 -0.303076 12 6 0 0.700821 -2.377136 0.766930 13 1 0 2.589326 -2.458429 1.782762 14 1 0 3.706908 -0.923713 0.198528 15 1 0 2.443966 0.030978 -1.698519 16 1 0 0.064365 -0.560825 -2.021123 17 1 0 -1.048447 -2.106106 -0.446757 18 1 0 0.211170 -3.051679 1.458286 19 13 0 -4.118136 0.488199 -0.605265 20 17 0 -2.535327 1.147047 0.867738 21 17 0 -5.973859 1.308536 -0.107387 22 17 0 0.045865 2.833045 -1.042470 23 17 0 -2.931804 4.577949 -0.016654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.777528 0.000000 3 Cl 2.261554 3.606436 0.000000 4 Cl 4.923732 7.179383 6.729882 0.000000 5 C 5.796181 8.253026 7.548618 1.625696 0.000000 6 N 6.593787 9.122027 8.281935 2.774845 1.149228 7 C 6.481329 6.325094 7.221683 3.831453 3.929166 8 C 6.155657 6.708549 6.956675 3.766384 3.423995 9 C 5.248978 5.962990 5.826337 4.131007 3.923639 10 C 4.623565 4.595036 4.825390 4.526317 4.777372 11 C 5.053289 4.015681 5.202752 4.585081 5.154757 12 C 5.985900 5.056384 6.441301 4.254466 4.781678 13 H 7.361323 7.179271 8.219423 4.069395 4.087738 14 H 6.846202 7.773904 7.802164 3.960660 3.178818 15 H 5.337377 6.605831 5.931426 4.562411 4.079202 16 H 4.184250 4.233894 4.025721 5.188866 5.466067 17 H 4.993082 3.009396 4.791050 5.282125 6.046913 18 H 6.575222 5.083924 6.971524 4.763446 5.473891 19 Al 3.142175 2.084114 2.271277 6.533650 7.710728 20 Cl 2.271061 3.590127 3.222704 4.406506 5.717450 21 Cl 4.284217 3.625229 3.523371 7.960496 9.272519 22 Cl 2.080840 5.916372 3.602397 4.151313 4.462152 23 Cl 2.098494 6.285875 3.561210 6.054345 6.984126 6 7 8 9 10 6 N 0.000000 7 C 4.390333 0.000000 8 C 3.645087 1.389459 0.000000 9 C 4.188171 2.406834 1.389237 0.000000 10 C 5.274647 2.778443 2.405690 1.389170 0.000000 11 C 5.817118 2.405694 2.777594 2.406083 1.389066 12 C 5.436325 1.388943 2.406106 2.779167 2.406597 13 H 4.483032 1.082938 2.146938 3.388279 3.861372 14 H 3.073415 2.146263 1.082436 2.145604 3.386496 15 H 4.125101 3.387981 2.146190 1.082962 2.147083 16 H 5.944029 3.861349 3.387233 2.146385 1.082907 17 H 6.786123 3.386793 3.860018 3.386677 2.145346 18 H 6.198745 2.146766 3.387942 3.862098 3.387677 19 Al 8.639508 6.835616 7.017889 6.191557 4.992435 20 Cl 6.733450 5.577989 5.756357 5.186786 4.323430 21 Cl 10.260506 8.749230 8.993048 8.216080 7.060800 22 Cl 5.007221 5.633018 4.919550 3.968825 3.856429 23 Cl 7.782827 8.336735 8.032802 7.222119 6.696656 11 12 13 14 15 11 C 0.000000 12 C 1.389343 0.000000 13 H 3.387079 2.145920 0.000000 14 H 3.860029 3.387045 2.472679 0.000000 15 H 3.387922 3.862124 4.282242 2.470880 0.000000 16 H 2.146170 3.387816 4.944276 4.280965 2.473218 17 H 1.082432 2.146260 4.281154 4.942454 4.281470 18 H 2.146252 1.082932 2.472419 4.281988 4.945056 19 Al 4.735999 5.771951 7.705540 7.991927 6.668241 20 Cl 4.087960 4.785675 6.332361 6.610703 5.711799 21 Cl 6.751036 7.674631 9.544151 9.939506 8.661618 22 Cl 4.736439 5.554176 6.515430 5.390412 3.746047 23 Cl 7.063006 7.885631 9.123124 8.624795 7.238958 16 17 18 19 20 16 H 0.000000 17 H 2.470804 0.000000 18 H 4.281611 2.471828 0.000000 19 Al 4.538548 4.022255 5.960862 0.000000 20 Cl 4.245085 3.810738 5.051861 2.260333 0.000000 21 Cl 6.604320 6.002886 7.727703 2.089149 3.577771 22 Cl 3.532203 5.093880 6.396177 4.798787 3.626849 23 Cl 6.277095 6.957630 8.382419 4.298826 3.565168 21 22 23 21 Cl 0.000000 22 Cl 6.279776 0.000000 23 Cl 4.466698 3.600486 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.111259 -1.582167 -0.502847 2 17 0 2.220905 3.037642 -0.002022 3 17 0 2.457218 -0.165803 -1.641677 4 17 0 -3.269059 -1.255617 1.721857 5 6 0 -4.540843 -1.629122 0.780608 6 7 0 -5.444432 -1.905783 0.126612 7 6 0 -4.043195 2.247412 0.376669 8 6 0 -4.251808 1.430953 -0.728080 9 6 0 -3.211385 1.180440 -1.613937 10 6 0 -1.963867 1.752327 -1.398447 11 6 0 -1.756894 2.573206 -0.297163 12 6 0 -2.795669 2.818720 0.592187 13 1 0 -4.852155 2.436358 1.071389 14 1 0 -5.223528 0.984336 -0.895297 15 1 0 -3.373426 0.539134 -2.471420 16 1 0 -1.152777 1.558714 -2.089340 17 1 0 -0.785625 3.021684 -0.132355 18 1 0 -2.632710 3.457381 1.451430 19 13 0 2.681467 1.024655 0.279577 20 17 0 0.950550 -0.095287 1.206269 21 17 0 4.484707 0.460529 1.170997 22 17 0 -0.701137 -1.890653 -1.477502 23 17 0 2.221979 -3.246876 0.128596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2695956 0.1319881 0.1062173 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2398.7822892924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2398.7645908091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25304 LenP2D= 55279. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.47D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999905 -0.007784 0.003889 0.010661 Ang= -1.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000823 0.000298 0.000739 Ang= -0.13 deg. 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. Inv3: Mode=1 IEnd= 24418827. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2830 2609. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2853 2431. Error on total polarization charges = 0.01981 SCF Done: E(RwB97XD) = -4031.90639323 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77488-101.74653-101.74497-101.69451-101.69333 Alpha occ. eigenvalues -- -101.69184-101.69053 -56.26666 -56.26659 -14.46115 Alpha occ. eigenvalues -- -10.39019 -10.29052 -10.29034 -10.29011 -10.28973 Alpha occ. eigenvalues -- -10.28943 -10.28921 -9.65858 -9.63405 -9.63257 Alpha occ. eigenvalues -- -9.58195 -9.58076 -9.57929 -9.57787 -7.40627 Alpha occ. eigenvalues -- -7.39577 -7.39576 -7.37591 -7.37531 -7.37440 Alpha occ. eigenvalues -- -7.37384 -7.37247 -7.37098 -7.32499 -7.32381 Alpha occ. eigenvalues -- -7.32231 -7.32130 -7.32115 -7.32090 -7.32013 Alpha occ. eigenvalues -- -7.31993 -7.31862 -7.31851 -7.31722 -7.31710 Alpha occ. eigenvalues -- -4.33352 -4.33331 -2.87428 -2.87407 -2.87300 Alpha occ. eigenvalues -- -2.87273 -2.87128 -2.87112 -1.06535 -1.00559 Alpha occ. eigenvalues -- -0.99117 -0.96597 -0.96215 -0.92773 -0.92440 Alpha occ. eigenvalues -- -0.91702 -0.91510 -0.84953 -0.84947 -0.69959 Alpha occ. eigenvalues -- -0.69955 -0.66117 -0.61889 -0.58307 -0.58227 Alpha occ. eigenvalues -- -0.55001 -0.53794 -0.53007 -0.52936 -0.52738 Alpha occ. eigenvalues -- -0.51184 -0.50940 -0.50711 -0.50679 -0.48974 Alpha occ. eigenvalues -- -0.48460 -0.48114 -0.47452 -0.46695 -0.46395 Alpha occ. eigenvalues -- -0.45316 -0.43655 -0.43503 -0.43130 -0.42709 Alpha occ. eigenvalues -- -0.42616 -0.42424 -0.42278 -0.41792 -0.41723 Alpha occ. eigenvalues -- -0.41520 -0.41277 -0.41194 -0.33678 -0.33647 Alpha virt. eigenvalues -- 0.03776 0.05098 0.05138 0.05581 0.06083 Alpha virt. eigenvalues -- 0.07070 0.08059 0.08213 0.08974 0.09958 Alpha virt. eigenvalues -- 0.10725 0.11631 0.12549 0.12627 0.14057 Alpha virt. eigenvalues -- 0.15367 0.16114 0.16356 0.17474 0.17754 Alpha virt. eigenvalues -- 0.18468 0.18872 0.19759 0.19835 0.20510 Alpha virt. eigenvalues -- 0.21130 0.21448 0.22095 0.22977 0.23750 Alpha virt. eigenvalues -- 0.24056 0.25091 0.25535 0.25696 0.27042 Alpha virt. eigenvalues -- 0.27153 0.27759 0.28903 0.29252 0.29554 Alpha virt. eigenvalues -- 0.29625 0.29994 0.30690 0.30864 0.31059 Alpha virt. eigenvalues -- 0.31197 0.32263 0.32431 0.33542 0.34396 Alpha virt. eigenvalues -- 0.34552 0.34866 0.36430 0.36631 0.36925 Alpha virt. eigenvalues -- 0.38020 0.38623 0.38985 0.39676 0.39910 Alpha virt. eigenvalues -- 0.40206 0.40861 0.41067 0.41288 0.41477 Alpha virt. eigenvalues -- 0.41843 0.42150 0.42371 0.42827 0.43294 Alpha virt. eigenvalues -- 0.43548 0.44417 0.45468 0.46316 0.47300 Alpha virt. eigenvalues -- 0.47821 0.48246 0.48437 0.49073 0.49612 Alpha virt. eigenvalues -- 0.49842 0.50230 0.50901 0.51159 0.51281 Alpha virt. eigenvalues -- 0.51919 0.52530 0.52662 0.53078 0.53822 Alpha virt. eigenvalues -- 0.54274 0.55005 0.55257 0.55855 0.56125 Alpha virt. eigenvalues -- 0.56391 0.56979 0.57461 0.57839 0.58437 Alpha virt. eigenvalues -- 0.58642 0.59484 0.59903 0.60134 0.60766 Alpha virt. eigenvalues -- 0.61184 0.61763 0.62723 0.63039 0.63751 Alpha virt. eigenvalues -- 0.64196 0.64760 0.65037 0.65854 0.66151 Alpha virt. eigenvalues -- 0.66512 0.66728 0.67347 0.68462 0.69249 Alpha virt. eigenvalues -- 0.70102 0.70889 0.71323 0.71937 0.72747 Alpha virt. eigenvalues -- 0.73478 0.74974 0.75474 0.76031 0.76234 Alpha virt. eigenvalues -- 0.76682 0.77649 0.78496 0.79196 0.80119 Alpha virt. eigenvalues -- 0.80656 0.81156 0.81874 0.83498 0.83541 Alpha virt. eigenvalues -- 0.84053 0.84209 0.84629 0.85449 0.86138 Alpha virt. eigenvalues -- 0.87122 0.87679 0.87902 0.88275 0.89217 Alpha virt. eigenvalues -- 0.90028 0.90446 0.93236 0.94045 0.95387 Alpha virt. eigenvalues -- 0.96833 0.97315 0.99281 1.00081 1.02004 Alpha virt. eigenvalues -- 1.04118 1.04712 1.05527 1.06482 1.07002 Alpha virt. eigenvalues -- 1.07244 1.08280 1.08676 1.09627 1.10402 Alpha virt. eigenvalues -- 1.11055 1.11504 1.11965 1.12205 1.12947 Alpha virt. eigenvalues -- 1.13327 1.14506 1.15006 1.15070 1.15137 Alpha virt. eigenvalues -- 1.16118 1.17288 1.17618 1.17866 1.18134 Alpha virt. eigenvalues -- 1.18471 1.18780 1.19615 1.20756 1.20986 Alpha virt. eigenvalues -- 1.21506 1.22485 1.24568 1.25475 1.26224 Alpha virt. eigenvalues -- 1.26971 1.27876 1.28985 1.29358 1.30935 Alpha virt. eigenvalues -- 1.32498 1.33620 1.33957 1.34485 1.35316 Alpha virt. eigenvalues -- 1.37616 1.38174 1.38757 1.41273 1.43156 Alpha virt. eigenvalues -- 1.43376 1.44777 1.45400 1.47169 1.47694 Alpha virt. eigenvalues -- 1.50397 1.54962 1.57029 1.57597 1.58919 Alpha virt. eigenvalues -- 1.59043 1.61538 1.63913 1.66614 1.67099 Alpha virt. eigenvalues -- 1.67956 1.69064 1.69894 1.72034 1.73007 Alpha virt. eigenvalues -- 1.76556 1.77021 1.80261 1.81989 1.82025 Alpha virt. eigenvalues -- 1.82362 1.82688 1.82956 1.83175 1.84466 Alpha virt. eigenvalues -- 1.84761 1.85228 1.85997 1.86177 1.86557 Alpha virt. eigenvalues -- 1.86669 1.87651 1.87926 1.88098 1.89144 Alpha virt. eigenvalues -- 1.89689 1.89729 1.90054 1.90109 1.91012 Alpha virt. eigenvalues -- 1.91169 1.94747 1.95246 1.95590 1.95784 Alpha virt. eigenvalues -- 1.96576 1.97421 1.97938 1.98472 1.98735 Alpha virt. eigenvalues -- 1.99609 2.00173 2.00668 2.01227 2.01594 Alpha virt. eigenvalues -- 2.02311 2.03099 2.03679 2.05316 2.05661 Alpha virt. eigenvalues -- 2.06091 2.06567 2.07956 2.09394 2.09980 Alpha virt. eigenvalues -- 2.10321 2.10468 2.11796 2.12091 2.12290 Alpha virt. eigenvalues -- 2.12741 2.13106 2.13354 2.13714 2.14053 Alpha virt. eigenvalues -- 2.14189 2.14400 2.14517 2.15047 2.15754 Alpha virt. eigenvalues -- 2.16443 2.16523 2.16875 2.16896 2.17151 Alpha virt. eigenvalues -- 2.17217 2.17839 2.18044 2.19472 2.20733 Alpha virt. eigenvalues -- 2.22704 2.25074 2.25479 2.25762 2.26101 Alpha virt. eigenvalues -- 2.27230 2.27428 2.28386 2.29297 2.30869 Alpha virt. eigenvalues -- 2.31050 2.31381 2.32468 2.32859 2.33248 Alpha virt. eigenvalues -- 2.34183 2.34281 2.34629 2.35409 2.35542 Alpha virt. eigenvalues -- 2.35731 2.36325 2.37092 2.37246 2.37642 Alpha virt. eigenvalues -- 2.38093 2.38336 2.38730 2.39150 2.39590 Alpha virt. eigenvalues -- 2.39862 2.40917 2.41891 2.42954 2.44980 Alpha virt. eigenvalues -- 2.45355 2.45896 2.46227 2.46799 2.47201 Alpha virt. eigenvalues -- 2.48592 2.48778 2.50561 2.51975 2.53561 Alpha virt. eigenvalues -- 2.53745 2.54813 2.55329 2.57431 2.58450 Alpha virt. eigenvalues -- 2.60541 2.61161 2.61323 2.66086 2.68306 Alpha virt. eigenvalues -- 2.69184 2.69807 2.70972 2.71180 2.72296 Alpha virt. eigenvalues -- 2.72893 2.74077 2.74794 2.78118 2.78253 Alpha virt. eigenvalues -- 2.78412 2.81203 2.83477 2.83980 2.84971 Alpha virt. eigenvalues -- 2.85126 2.85889 2.86785 2.87398 2.90771 Alpha virt. eigenvalues -- 2.91002 2.91668 2.91868 2.96627 2.97744 Alpha virt. eigenvalues -- 2.98138 2.98319 2.99216 2.99895 3.01240 Alpha virt. eigenvalues -- 3.02596 3.05884 3.06114 3.08912 3.11499 Alpha virt. eigenvalues -- 3.12816 3.13369 3.13523 3.14325 3.14661 Alpha virt. eigenvalues -- 3.14856 3.15316 3.16382 3.20439 3.21875 Alpha virt. eigenvalues -- 3.22622 3.23023 3.23802 3.26937 3.27385 Alpha virt. eigenvalues -- 3.29949 3.30700 3.31979 3.32323 3.34806 Alpha virt. eigenvalues -- 3.35511 3.38942 3.39671 3.39826 3.40094 Alpha virt. eigenvalues -- 3.40522 3.41121 3.42330 3.44513 3.49289 Alpha virt. eigenvalues -- 3.49579 3.49906 3.50605 3.52807 3.59311 Alpha virt. eigenvalues -- 3.59688 3.63376 3.64034 3.65240 3.68172 Alpha virt. eigenvalues -- 3.69244 3.70959 3.72637 3.77222 3.84443 Alpha virt. eigenvalues -- 3.84780 3.85477 3.86076 3.86467 3.86491 Alpha virt. eigenvalues -- 3.86630 3.88515 3.89479 3.90630 3.91003 Alpha virt. eigenvalues -- 3.91736 3.92301 3.92544 3.93848 3.95272 Alpha virt. eigenvalues -- 3.96499 3.97203 3.98010 3.99877 4.00000 Alpha virt. eigenvalues -- 4.02394 4.03651 4.04042 4.06991 4.07526 Alpha virt. eigenvalues -- 4.15610 4.18548 4.19254 4.23450 4.24210 Alpha virt. eigenvalues -- 4.24787 4.29809 4.31976 4.32482 4.33284 Alpha virt. eigenvalues -- 4.35830 4.36125 4.40237 4.40647 4.40820 Alpha virt. eigenvalues -- 4.40996 4.41629 4.49128 4.55724 4.56344 Alpha virt. eigenvalues -- 4.57322 4.57674 4.64064 4.67656 4.67854 Alpha virt. eigenvalues -- 4.69859 4.74140 4.74585 4.75400 4.76349 Alpha virt. eigenvalues -- 4.79837 4.84741 4.85458 4.85947 4.86723 Alpha virt. eigenvalues -- 4.86967 4.90889 4.96375 5.07747 5.08391 Alpha virt. eigenvalues -- 5.11105 5.12986 5.14949 5.22194 5.22839 Alpha virt. eigenvalues -- 5.30245 5.31130 5.31983 5.44049 5.45079 Alpha virt. eigenvalues -- 5.51779 5.53511 5.55681 5.63514 5.63870 Alpha virt. eigenvalues -- 5.64758 5.67319 5.68395 5.87200 5.87490 Alpha virt. eigenvalues -- 5.91789 5.95236 6.26258 6.26523 6.32139 Alpha virt. eigenvalues -- 6.89569 7.79818 7.86880 8.07590 8.09102 Alpha virt. eigenvalues -- 8.13188 8.13474 8.13983 8.14669 8.14960 Alpha virt. eigenvalues -- 8.16244 8.16472 8.17107 8.17452 8.18488 Alpha virt. eigenvalues -- 8.18944 8.19676 8.20311 8.20866 8.22036 Alpha virt. eigenvalues -- 8.22980 8.24288 8.25030 8.25396 8.27814 Alpha virt. eigenvalues -- 8.28752 8.29852 8.30358 8.30520 8.31075 Alpha virt. eigenvalues -- 8.31719 8.32493 8.33775 8.35466 8.35699 Alpha virt. eigenvalues -- 8.35904 8.44709 8.49557 9.43014 9.46402 Alpha virt. eigenvalues -- 9.49132 9.54512 9.55874 9.61970 10.79388 Alpha virt. eigenvalues -- 10.81727 10.83119 10.84339 10.85223 10.85913 Alpha virt. eigenvalues -- 10.86987 10.87295 10.88743 10.90046 10.93292 Alpha virt. eigenvalues -- 10.94201 11.03653 11.07881 11.08950 11.10448 Alpha virt. eigenvalues -- 11.20659 11.23273 11.27682 11.28935 11.43647 Alpha virt. eigenvalues -- 22.47189 22.63089 23.28011 23.28800 23.38619 Alpha virt. eigenvalues -- 23.39302 24.25254 24.98120 24.99151 25.03501 Alpha virt. eigenvalues -- 25.23483 25.29703 25.46405 26.61032 32.21096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927949 -0.001462 0.276897 0.001305 -0.000114 -0.000027 2 Cl -0.001462 16.773871 -0.011019 0.000000 0.000000 -0.000000 3 Cl 0.276897 -0.011019 16.635046 -0.000000 0.000000 -0.000000 4 Cl 0.001305 0.000000 -0.000000 16.505566 0.405871 -0.049378 5 C -0.000114 0.000000 0.000000 0.405871 4.787019 0.848450 6 N -0.000027 -0.000000 -0.000000 -0.049378 0.848450 6.294394 7 C -0.000040 0.000016 -0.000002 0.001954 -0.001366 -0.000708 8 C -0.000057 -0.000002 0.000003 -0.003148 0.005350 -0.003620 9 C 0.000151 0.000028 -0.000148 0.000131 -0.000491 -0.000846 10 C 0.000629 0.000645 -0.000687 -0.000248 -0.000251 0.000017 11 C 0.000504 -0.006540 0.000170 0.001224 0.000070 0.000019 12 C 0.000018 0.000063 0.000026 -0.002008 -0.000379 -0.000015 13 H -0.000000 0.000000 -0.000000 0.000059 0.000251 0.000046 14 H -0.000001 -0.000000 0.000000 -0.000156 -0.001439 0.002956 15 H 0.000038 -0.000000 -0.000004 -0.000202 0.000283 0.000236 16 H 0.000331 0.000618 0.000924 0.000001 -0.000008 -0.000001 17 H 0.000043 0.006938 0.000022 0.000002 -0.000001 0.000000 18 H -0.000004 0.000027 0.000000 -0.000161 -0.000001 0.000001 19 Al 0.015915 0.481438 0.272182 -0.000002 0.000001 -0.000000 20 Cl 0.267278 -0.012106 -0.040310 0.000009 -0.000003 -0.000000 21 Cl -0.000787 -0.013374 -0.015643 0.000000 0.000000 0.000000 22 Cl 0.484163 0.000004 -0.011139 -0.000691 0.001334 -0.000078 23 Cl 0.484257 -0.000006 -0.014161 -0.000006 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000040 -0.000057 0.000151 0.000629 0.000504 0.000018 2 Cl 0.000016 -0.000002 0.000028 0.000645 -0.006540 0.000063 3 Cl -0.000002 0.000003 -0.000148 -0.000687 0.000170 0.000026 4 Cl 0.001954 -0.003148 0.000131 -0.000248 0.001224 -0.002008 5 C -0.001366 0.005350 -0.000491 -0.000251 0.000070 -0.000379 6 N -0.000708 -0.003620 -0.000846 0.000017 0.000019 -0.000015 7 C 4.965784 0.427806 -0.050727 -0.032703 -0.038261 0.465989 8 C 0.427806 5.082366 0.424681 -0.019941 -0.051690 -0.032479 9 C -0.050727 0.424681 4.954759 0.441671 -0.036652 -0.021282 10 C -0.032703 -0.019941 0.441671 5.029654 0.418985 -0.032559 11 C -0.038261 -0.051690 -0.036652 0.418985 5.002186 0.461615 12 C 0.465989 -0.032479 -0.021282 -0.032559 0.461615 4.933920 13 H 0.446164 -0.040633 0.007352 -0.002694 0.008429 -0.039281 14 H -0.038354 0.447320 -0.040655 0.007524 -0.002855 0.006887 15 H 0.007743 -0.037908 0.444909 -0.041939 0.008290 -0.002726 16 H -0.002140 0.007129 -0.037191 0.441422 -0.036806 0.006692 17 H 0.005013 -0.001587 0.003694 -0.042108 0.430043 -0.024902 18 H -0.035927 0.006987 -0.002029 0.007234 -0.035470 0.439330 19 Al -0.000010 -0.000003 -0.000102 0.000586 0.000297 0.000246 20 Cl -0.000197 0.000088 -0.000273 0.000875 -0.002975 0.001314 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000010 0.000000 22 Cl 0.000151 -0.001292 0.000218 -0.003942 0.000717 -0.000102 23 Cl 0.000000 -0.000000 0.000005 -0.000025 0.000007 -0.000000 13 14 15 16 17 18 1 Al -0.000000 -0.000001 0.000038 0.000331 0.000043 -0.000004 2 Cl 0.000000 -0.000000 -0.000000 0.000618 0.006938 0.000027 3 Cl -0.000000 0.000000 -0.000004 0.000924 0.000022 0.000000 4 Cl 0.000059 -0.000156 -0.000202 0.000001 0.000002 -0.000161 5 C 0.000251 -0.001439 0.000283 -0.000008 -0.000001 -0.000001 6 N 0.000046 0.002956 0.000236 -0.000001 0.000000 0.000001 7 C 0.446164 -0.038354 0.007743 -0.002140 0.005013 -0.035927 8 C -0.040633 0.447320 -0.037908 0.007129 -0.001587 0.006987 9 C 0.007352 -0.040655 0.444909 -0.037191 0.003694 -0.002029 10 C -0.002694 0.007524 -0.041939 0.441422 -0.042108 0.007234 11 C 0.008429 -0.002855 0.008290 -0.036806 0.430043 -0.035470 12 C -0.039281 0.006887 -0.002726 0.006692 -0.024902 0.439330 13 H 0.487589 -0.003968 -0.000120 0.000034 -0.000162 -0.004208 14 H -0.003968 0.477927 -0.003994 -0.000114 0.000039 -0.000122 15 H -0.000120 -0.003994 0.488412 -0.004079 -0.000117 0.000030 16 H 0.000034 -0.000114 -0.004079 0.488579 -0.004147 -0.000120 17 H -0.000162 0.000039 -0.000117 -0.004147 0.480039 -0.003717 18 H -0.004208 -0.000122 0.000030 -0.000120 -0.003717 0.487288 19 Al 0.000000 0.000000 -0.000006 0.000393 -0.000446 0.000011 20 Cl -0.000001 0.000000 0.000003 -0.000127 -0.000075 0.000009 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000013 -0.000000 22 Cl -0.000000 -0.000022 0.001815 0.000919 0.000028 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000002 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015915 0.267278 -0.000787 0.484163 0.484257 2 Cl 0.481438 -0.012106 -0.013374 0.000004 -0.000006 3 Cl 0.272182 -0.040310 -0.015643 -0.011139 -0.014161 4 Cl -0.000002 0.000009 0.000000 -0.000691 -0.000006 5 C 0.000001 -0.000003 0.000000 0.001334 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000078 0.000000 7 C -0.000010 -0.000197 0.000000 0.000151 0.000000 8 C -0.000003 0.000088 0.000000 -0.001292 -0.000000 9 C -0.000102 -0.000273 -0.000000 0.000218 0.000005 10 C 0.000586 0.000875 -0.000003 -0.003942 -0.000025 11 C 0.000297 -0.002975 -0.000010 0.000717 0.000007 12 C 0.000246 0.001314 0.000000 -0.000102 -0.000000 13 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000022 -0.000000 15 H -0.000006 0.000003 -0.000000 0.001815 0.000000 16 H 0.000393 -0.000127 -0.000001 0.000919 -0.000002 17 H -0.000446 -0.000075 0.000013 0.000028 0.000000 18 H 0.000011 0.000009 -0.000000 -0.000001 -0.000000 19 Al 10.927996 0.278802 0.486309 -0.001391 -0.001481 20 Cl 0.278802 16.638617 -0.013577 -0.010690 -0.014192 21 Cl 0.486309 -0.013577 16.781636 -0.000006 -0.000220 22 Cl -0.001391 -0.010690 -0.000006 16.770799 -0.014426 23 Cl -0.001481 -0.014192 -0.000220 -0.014426 16.790795 Mulliken charges: 1 1 Al 0.543015 2 Cl -0.219141 3 Cl -0.092158 4 Cl 0.139879 5 C -0.044575 6 N -0.091445 7 C -0.120185 8 C -0.209368 9 C -0.087201 10 C -0.172143 11 C -0.121296 12 C -0.160367 13 H 0.141145 14 H 0.149028 15 H 0.139335 16 H 0.137695 17 H 0.151388 18 H 0.140842 19 Al 0.539266 20 Cl -0.092469 21 Cl -0.224336 22 Cl -0.216367 23 Cl -0.230544 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543015 2 Cl -0.219141 3 Cl -0.092158 4 Cl 0.139879 5 C -0.044575 6 N -0.091445 7 C 0.020961 8 C -0.060340 9 C 0.052134 10 C -0.034448 11 C 0.030092 12 C -0.019525 19 Al 0.539266 20 Cl -0.092469 21 Cl -0.224336 22 Cl -0.216367 23 Cl -0.230544 Electronic spatial extent (au): = 9766.6315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1327 Y= 1.7131 Z= 1.8244 Tot= 3.2881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -191.0883 YY= -174.0672 ZZ= -149.6926 XY= -6.7821 XZ= -15.5980 YZ= 0.5542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4723 YY= -2.4511 ZZ= 21.9234 XY= -6.7821 XZ= -15.5980 YZ= 0.5542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 136.3088 YYY= -6.6773 ZZZ= 12.6679 XYY= 19.5919 XXY= 57.6046 XXZ= 14.5965 XZZ= 0.5615 YZZ= -8.5755 YYZ= 24.5157 XYZ= -2.0907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9455.6268 YYYY= -3675.8592 ZZZZ= -1205.6481 XXXY= -394.7327 XXXZ= -263.5739 YYYX= 40.9544 YYYZ= 40.0839 ZZZX= -62.0518 ZZZY= 8.4924 XXYY= -2199.1117 XXZZ= -1524.2522 YYZZ= -786.0314 XXYZ= 6.6988 YYXZ= -87.7076 ZZXY= 26.0147 N-N= 2.398764590809D+03 E-N=-1.437007931244D+04 KE= 4.024835088289D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25304 LenP2D= 55279. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001044746 0.002905470 0.001191686 2 17 -0.000011410 0.000128296 -0.000042585 3 17 0.000424663 -0.000339296 -0.000377484 4 17 0.002850479 0.000110076 -0.001767013 5 6 -0.004646633 -0.000048289 0.002267903 6 7 0.001160422 0.000032827 -0.000833927 7 6 -0.000084460 0.000160322 -0.000094070 8 6 -0.000329900 -0.000238241 -0.000208885 9 6 -0.000035278 -0.000315450 0.000440474 10 6 -0.000069409 -0.000095175 0.000220280 11 6 0.000324738 0.000219738 0.000077899 12 6 0.000118894 0.000229928 -0.000300760 13 1 -0.000116436 0.000152090 -0.000517465 14 1 -0.000385305 -0.000129189 -0.000046321 15 1 -0.000359398 -0.000295851 0.000372976 16 1 0.000069384 -0.000044563 0.000489202 17 1 0.000218712 0.000311163 0.000141863 18 1 0.000251788 0.000414540 -0.000258324 19 13 -0.000729986 0.000198606 -0.001516064 20 17 0.000668235 0.000575274 0.000537673 21 17 0.000080758 -0.000770261 0.000744760 22 17 0.000622117 -0.000837184 0.000004887 23 17 0.001022769 -0.002324831 -0.000526705 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646633 RMS 0.000984100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 61 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 ITU= 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 ITU= -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 ITU= 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 1 ITU= 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.56992. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000007 -0.000003 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.74867 -0.00125 -0.00996 0.00000 -0.01001 -3.75868 Y1 5.28936 0.00305 0.05369 0.00000 0.05368 5.34304 Z1 -1.11275 0.00136 0.02924 0.00000 0.02934 -1.08341 X2 -7.42265 -0.00006 0.06758 0.00000 0.06756 -7.35508 Y2 -2.91141 0.00011 0.04404 0.00000 0.04402 -2.86739 Z2 -2.00918 0.00002 -0.11833 0.00000 -0.11825 -2.12743 X3 -6.02664 0.00027 -0.00386 0.00000 -0.00394 -6.03058 Y3 3.39011 -0.00026 0.09011 0.00000 0.09011 3.48022 Z3 -4.18636 -0.00058 0.00421 0.00000 0.00433 -4.18203 X4 2.86690 0.00153 -0.12721 0.00000 -0.12715 2.73975 Y4 2.62780 0.00007 -0.05148 0.00000 -0.05150 2.57629 Z4 4.80413 -0.00123 -0.14518 0.00000 -0.14520 4.65893 X5 5.73577 -0.00091 -0.14855 0.00000 -0.14851 5.58725 Y5 3.02042 0.00019 -0.00944 0.00000 -0.00944 3.01098 Z5 3.79043 0.00086 -0.11429 0.00000 -0.11435 3.67608 X6 7.77495 -0.00126 -0.15486 0.00000 -0.15483 7.62012 Y6 3.31017 -0.00014 0.00959 0.00000 0.00960 3.31977 Z6 3.09512 0.00006 -0.11540 0.00000 -0.11548 2.97964 X7 3.84632 -0.00003 0.05937 0.00000 0.05942 3.90573 Y7 -3.86974 0.00003 -0.04478 0.00000 -0.04477 -3.91451 Z7 1.79361 0.00006 0.00606 0.00000 0.00597 1.79958 X8 5.03700 -0.00023 0.05336 0.00000 0.05338 5.09038 Y8 -2.24371 -0.00010 -0.06050 0.00000 -0.06047 -2.30418 Z8 0.11179 -0.00037 -0.01410 0.00000 -0.01419 0.09760 X9 3.69692 0.00009 0.02858 0.00000 0.02856 3.72548 Y9 -1.22427 -0.00030 -0.02946 0.00000 -0.02942 -1.25369 Z9 -1.90232 0.00047 0.01646 0.00000 0.01639 -1.88592 X10 1.16876 -0.00009 0.00874 0.00000 0.00872 1.17748 Y10 -1.84234 0.00006 0.01606 0.00000 0.01608 -1.82626 Z10 -2.24189 0.00005 0.06597 0.00000 0.06593 -2.17596 X11 -0.01846 0.00018 0.01453 0.00000 0.01454 -0.00392 Y11 -3.47688 0.00004 0.03135 0.00000 0.03135 -3.44553 Z11 -0.56712 0.00026 0.08569 0.00000 0.08566 -0.48146 X12 1.31842 -0.00002 0.03952 0.00000 0.03957 1.35799 Y12 -4.48687 0.00022 0.00079 0.00000 0.00079 -4.48608 Z12 1.45401 -0.00031 0.05564 0.00000 0.05558 1.50959 X13 4.88707 -0.00012 0.07973 0.00000 0.07981 4.96688 Y13 -4.65220 0.00014 -0.06845 0.00000 -0.06846 -4.72065 Z13 3.37236 -0.00051 -0.01731 0.00000 -0.01742 3.35494 X14 7.00625 -0.00026 0.06822 0.00000 0.06823 7.07448 Y14 -1.76014 -0.00007 -0.09404 0.00000 -0.09400 -1.85414 Z14 0.37797 -0.00006 -0.05167 0.00000 -0.05179 0.32618 X15 4.62373 -0.00025 0.02363 0.00000 0.02358 4.64730 Y15 0.05217 -0.00018 -0.03940 0.00000 -0.03935 0.01282 Z15 -3.20531 0.00026 0.00228 0.00000 0.00221 -3.20310 X16 0.12326 0.00007 -0.01183 0.00000 -0.01188 0.11138 Y16 -1.05031 -0.00003 0.04145 0.00000 0.04148 -1.00883 Z16 -3.81256 0.00044 0.09051 0.00000 0.09050 -3.72206 X17 -1.98646 0.00015 -0.00220 0.00000 -0.00219 -1.98865 Y17 -3.96342 0.00026 0.06866 0.00000 0.06865 -3.89477 Z17 -0.83765 0.00016 0.12501 0.00000 0.12501 -0.71264 X18 0.38970 0.00014 0.04390 0.00000 0.04397 0.43368 Y18 -5.75780 0.00027 0.01372 0.00000 0.01370 -5.74410 Z18 2.76084 -0.00014 0.07216 0.00000 0.07211 2.83295 X19 -7.76656 -0.00065 0.00292 0.00000 0.00290 -7.76366 Y19 0.91457 0.00027 0.02047 0.00000 0.02044 0.93501 Z19 -1.14037 -0.00172 -0.04856 0.00000 -0.04843 -1.18881 X20 -4.77185 0.00050 -0.02620 0.00000 -0.02619 -4.79805 Y20 2.15793 0.00061 0.01341 0.00000 0.01336 2.17130 Z20 1.63900 0.00072 -0.00880 0.00000 -0.00871 1.63029 X21 -11.27933 0.00017 -0.03303 0.00000 -0.03305 -11.31238 Y21 2.45758 -0.00080 -0.05085 0.00000 -0.05091 2.40667 Z21 -0.20966 0.00086 -0.05128 0.00000 -0.05109 -0.26075 X22 0.08815 0.00085 0.00160 0.00000 0.00154 0.08970 Y22 5.36742 -0.00076 0.02780 0.00000 0.02782 5.39523 Z22 -1.96556 -0.00002 0.01973 0.00000 0.01977 -1.94578 X23 -5.54257 0.00117 0.02602 0.00000 0.02597 -5.51660 Y23 8.65157 -0.00268 0.01727 0.00000 0.01724 8.66881 Z23 -0.00852 -0.00064 0.11195 0.00000 0.11210 0.10358 Item Value Threshold Converged? Maximum Force 0.004647 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.175546 0.001800 NO RMS Displacement 0.070444 0.001200 NO Predicted change in Energy=-4.438060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.989006 2.827416 -0.573316 2 17 0 -3.892143 -1.517356 -1.125787 3 17 0 -3.191248 1.841651 -2.213036 4 17 0 1.449811 1.363315 2.465398 5 6 0 2.956646 1.593343 1.945299 6 7 0 4.032394 1.756748 1.576755 7 6 0 2.066825 -2.071471 0.952299 8 6 0 2.693713 -1.219318 0.051648 9 6 0 1.971438 -0.663427 -0.997988 10 6 0 0.623098 -0.966417 -1.151468 11 6 0 -0.002073 -1.823297 -0.254780 12 6 0 0.718619 -2.373933 0.798843 13 1 0 2.628359 -2.498062 1.775358 14 1 0 3.743653 -0.981170 0.172608 15 1 0 2.459247 0.006785 -1.695008 16 1 0 0.058940 -0.533849 -1.969629 17 1 0 -1.052349 -2.061023 -0.377113 18 1 0 0.229492 -3.039648 1.499131 19 13 0 -4.108350 0.494787 -0.629089 20 17 0 -2.539017 1.149001 0.862714 21 17 0 -5.986253 1.273556 -0.137985 22 17 0 0.047465 2.855035 -1.029665 23 17 0 -2.919259 4.587336 0.054810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.775375 0.000000 3 Cl 2.259602 3.599485 0.000000 4 Cl 4.816933 7.052046 6.607267 0.000000 5 C 5.685581 8.124896 7.426305 1.610580 0.000000 6 N 6.482777 8.990094 8.157863 2.759387 1.148808 7 C 6.540364 6.335202 7.278681 3.803674 3.899832 8 C 6.220489 6.696915 7.009357 3.747463 3.400898 9 C 5.296362 5.926813 5.865585 4.046581 3.837522 10 C 4.642253 4.548802 4.854009 4.380962 4.646265 11 C 5.067396 3.998112 5.238076 4.434166 5.026707 12 C 6.022299 5.069226 6.490733 4.156810 4.697063 13 H 7.429472 7.203845 8.283008 4.095774 4.108070 14 H 6.922797 7.763936 7.858274 4.001901 3.223341 15 H 5.385268 6.556461 5.963487 4.490892 4.002050 16 H 4.176347 4.158174 4.033109 5.020281 5.314914 17 H 4.981231 2.986723 4.814183 5.105562 5.900849 18 H 6.605998 5.118148 7.022016 4.670003 5.394537 19 Al 3.152124 2.083788 2.272445 6.420540 7.599241 20 Cl 2.276351 3.590897 3.219535 4.304100 5.618874 21 Cl 4.310682 3.626326 3.527126 7.879131 9.187915 22 Cl 2.087158 5.886217 3.593964 4.050589 4.348059 23 Cl 2.087398 6.293455 3.571538 5.940877 6.860336 6 7 8 9 10 6 N 0.000000 7 C 4.348410 0.000000 8 C 3.602081 1.389362 0.000000 9 C 4.090732 2.407344 1.390118 0.000000 10 C 5.146079 2.780527 2.408089 1.390461 0.000000 11 C 5.696329 2.408105 2.779559 2.406741 1.388932 12 C 5.352455 1.390213 2.406747 2.779206 2.407060 13 H 4.484882 1.083848 2.147239 3.389525 3.864366 14 H 3.090501 2.146725 1.083384 2.147556 3.389876 15 H 4.030086 3.388418 2.146883 1.083041 2.148022 16 H 5.797587 3.864395 3.390790 2.149076 1.083871 17 H 6.651886 3.390677 3.863325 3.388518 2.145906 18 H 6.121561 2.147600 3.388391 3.862176 3.388050 19 Al 8.528189 6.871626 7.047667 6.200110 4.979417 20 Cl 6.637971 5.620787 5.800708 5.204931 4.304752 21 Cl 10.175810 8.788059 9.032839 8.235069 7.051819 22 Cl 4.886648 5.681237 4.977169 4.010268 3.866482 23 Cl 7.658592 8.366973 8.076056 7.252435 6.696832 11 12 13 14 15 11 C 0.000000 12 C 1.390222 0.000000 13 H 3.390567 2.148511 0.000000 14 H 3.862939 3.388627 2.472580 0.000000 15 H 3.388444 3.862240 4.283258 2.472598 0.000000 16 H 2.146417 3.389030 4.948230 4.285602 2.475717 17 H 1.083771 2.148747 4.286228 4.946707 4.282988 18 H 2.146936 1.082970 2.474708 4.283261 4.945208 19 Al 4.730235 5.793804 7.753822 8.029640 6.671406 20 Cl 4.064410 4.798680 6.390286 6.669769 5.729681 21 Cl 6.739032 7.690067 9.596745 9.992564 8.680754 22 Cl 4.742329 5.579963 6.571515 5.461111 3.791029 23 Cl 7.049967 7.889677 9.161835 8.684269 7.278162 16 17 18 19 20 16 H 0.000000 17 H 2.470492 0.000000 18 H 4.282571 2.474088 0.000000 19 Al 4.496826 3.991841 5.986519 0.000000 20 Cl 4.195656 3.748546 5.061071 2.261918 0.000000 21 Cl 6.570083 5.959866 7.740759 2.091455 3.591705 22 Cl 3.516845 5.079669 6.416792 4.796042 3.630639 23 Cl 6.260556 6.919001 8.376847 4.316319 3.552385 21 22 23 21 Cl 0.000000 22 Cl 6.300946 0.000000 23 Cl 4.519376 3.602555 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.127324 -1.598256 -0.481791 2 17 0 2.149205 3.049435 -0.083138 3 17 0 2.449565 -0.180667 -1.642790 4 17 0 -3.163691 -1.240664 1.677412 5 6 0 -4.420682 -1.655834 0.760039 6 7 0 -5.318892 -1.951848 0.107846 7 6 0 -4.112022 2.215308 0.402712 8 6 0 -4.313248 1.408790 -0.710555 9 6 0 -3.261989 1.153396 -1.583514 10 6 0 -2.010630 1.711585 -1.347071 11 6 0 -1.811084 2.522984 -0.237591 12 6 0 -2.860685 2.772956 0.639090 13 1 0 -4.929818 2.407384 1.087580 14 1 0 -5.287549 0.971766 -0.893501 15 1 0 -3.417982 0.518322 -2.446836 16 1 0 -1.190252 1.513434 -2.027140 17 1 0 -0.836051 2.959863 -0.055917 18 1 0 -2.703272 3.403405 1.505450 19 13 0 2.659589 1.057012 0.251424 20 17 0 0.954614 -0.081588 1.206896 21 17 0 4.487606 0.561567 1.138594 22 17 0 -0.689658 -1.920583 -1.456937 23 17 0 2.230555 -3.237510 0.191231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712921 0.1338379 0.1070828 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2406.0307378005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2406.0127823980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25343 LenP2D= 55424. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.46D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 -0.002977 0.001507 0.004283 Ang= -0.62 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999965 0.004804 -0.002380 -0.006380 Ang= 0.95 deg. 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. Inv3: Mode=1 IEnd= 24196800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2819. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1882 946. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2819. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2827 988. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90665278 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77428-101.74584-101.74489-101.69452-101.69283 Alpha occ. eigenvalues -- -101.69195-101.69147 -56.26693 -56.26636 -14.45947 Alpha occ. eigenvalues -- -10.38833 -10.29080 -10.29064 -10.29040 -10.29004 Alpha occ. eigenvalues -- -10.28969 -10.28947 -9.65837 -9.63333 -9.63251 Alpha occ. eigenvalues -- -9.58197 -9.58018 -9.57935 -9.57896 -7.40593 Alpha occ. eigenvalues -- -7.39559 -7.39557 -7.37520 -7.37457 -7.37435 Alpha occ. eigenvalues -- -7.37375 -7.37175 -7.37093 -7.32501 -7.32324 Alpha occ. eigenvalues -- -7.32238 -7.32198 -7.32132 -7.32117 -7.31955 Alpha occ. eigenvalues -- -7.31935 -7.31868 -7.31857 -7.31831 -7.31818 Alpha occ. eigenvalues -- -4.33371 -4.33313 -2.87448 -2.87390 -2.87318 Alpha occ. eigenvalues -- -2.87255 -2.87147 -2.87093 -1.06749 -1.00632 Alpha occ. eigenvalues -- -0.99072 -0.96548 -0.96182 -0.92777 -0.92443 Alpha occ. eigenvalues -- -0.91697 -0.91578 -0.84947 -0.84913 -0.69964 Alpha occ. eigenvalues -- -0.69917 -0.66252 -0.61858 -0.58256 -0.58217 Alpha occ. eigenvalues -- -0.54994 -0.53777 -0.53189 -0.53102 -0.52753 Alpha occ. eigenvalues -- -0.51199 -0.50910 -0.50716 -0.50656 -0.48878 Alpha occ. eigenvalues -- -0.48473 -0.48034 -0.47466 -0.46654 -0.46359 Alpha occ. eigenvalues -- -0.45324 -0.43660 -0.43514 -0.43124 -0.42699 Alpha occ. eigenvalues -- -0.42618 -0.42402 -0.42322 -0.41720 -0.41599 Alpha occ. eigenvalues -- -0.41453 -0.41285 -0.41220 -0.33668 -0.33640 Alpha virt. eigenvalues -- 0.03753 0.05084 0.05156 0.05576 0.06071 Alpha virt. eigenvalues -- 0.07555 0.08185 0.08288 0.09018 0.09990 Alpha virt. eigenvalues -- 0.10746 0.11645 0.12549 0.12683 0.14061 Alpha virt. eigenvalues -- 0.15503 0.16103 0.16389 0.17442 0.17771 Alpha virt. eigenvalues -- 0.18470 0.18873 0.19673 0.19860 0.20486 Alpha virt. eigenvalues -- 0.21108 0.21439 0.22083 0.22973 0.23783 Alpha virt. eigenvalues -- 0.24050 0.25102 0.25522 0.25762 0.27025 Alpha virt. eigenvalues -- 0.27229 0.27930 0.28878 0.29210 0.29508 Alpha virt. eigenvalues -- 0.29585 0.30067 0.30542 0.30859 0.30995 Alpha virt. eigenvalues -- 0.31173 0.32143 0.32574 0.33415 0.34281 Alpha virt. eigenvalues -- 0.34506 0.34990 0.36320 0.36577 0.37018 Alpha virt. eigenvalues -- 0.37827 0.38661 0.39025 0.39455 0.39980 Alpha virt. eigenvalues -- 0.40227 0.40918 0.41115 0.41301 0.41526 Alpha virt. eigenvalues -- 0.41842 0.42200 0.42379 0.42997 0.43377 Alpha virt. eigenvalues -- 0.43611 0.44575 0.45864 0.46333 0.47419 Alpha virt. eigenvalues -- 0.47924 0.48126 0.48394 0.49036 0.49697 Alpha virt. eigenvalues -- 0.49943 0.50384 0.50972 0.51176 0.51513 Alpha virt. eigenvalues -- 0.52075 0.52598 0.52686 0.53106 0.53967 Alpha virt. eigenvalues -- 0.54206 0.54910 0.55399 0.55849 0.56011 Alpha virt. eigenvalues -- 0.56679 0.57029 0.57521 0.57774 0.58363 Alpha virt. eigenvalues -- 0.58691 0.59632 0.60048 0.60171 0.60848 Alpha virt. eigenvalues -- 0.61228 0.61937 0.62984 0.63297 0.63696 Alpha virt. eigenvalues -- 0.64256 0.65059 0.65434 0.65892 0.66321 Alpha virt. eigenvalues -- 0.66477 0.66550 0.67551 0.68705 0.69221 Alpha virt. eigenvalues -- 0.70232 0.70915 0.71343 0.72127 0.73080 Alpha virt. eigenvalues -- 0.73704 0.75044 0.75399 0.76075 0.76158 Alpha virt. eigenvalues -- 0.76769 0.77660 0.78616 0.79039 0.80380 Alpha virt. eigenvalues -- 0.80619 0.81378 0.82009 0.83449 0.83672 Alpha virt. eigenvalues -- 0.84000 0.84168 0.84853 0.85705 0.86154 Alpha virt. eigenvalues -- 0.87346 0.87647 0.87975 0.88254 0.89316 Alpha virt. eigenvalues -- 0.90093 0.90251 0.93104 0.94375 0.95815 Alpha virt. eigenvalues -- 0.96855 0.97479 1.00002 1.00304 1.02000 Alpha virt. eigenvalues -- 1.04222 1.04916 1.05662 1.06550 1.07063 Alpha virt. eigenvalues -- 1.07406 1.08167 1.08644 1.09724 1.10514 Alpha virt. eigenvalues -- 1.10984 1.11462 1.11849 1.12341 1.12957 Alpha virt. eigenvalues -- 1.13361 1.14530 1.14983 1.15169 1.15441 Alpha virt. eigenvalues -- 1.16091 1.17276 1.17689 1.18133 1.18304 Alpha virt. eigenvalues -- 1.18763 1.19145 1.19672 1.20675 1.20925 Alpha virt. eigenvalues -- 1.21569 1.22242 1.24609 1.25332 1.26353 Alpha virt. eigenvalues -- 1.27053 1.28005 1.29098 1.29611 1.30852 Alpha virt. eigenvalues -- 1.32752 1.33726 1.33951 1.34371 1.35315 Alpha virt. eigenvalues -- 1.37519 1.38126 1.38826 1.41096 1.43048 Alpha virt. eigenvalues -- 1.43343 1.44711 1.45392 1.46914 1.47788 Alpha virt. eigenvalues -- 1.50881 1.54918 1.56335 1.57832 1.58815 Alpha virt. eigenvalues -- 1.59513 1.61710 1.63946 1.66613 1.67195 Alpha virt. eigenvalues -- 1.68369 1.69440 1.69968 1.72083 1.73304 Alpha virt. eigenvalues -- 1.76628 1.77060 1.80259 1.81967 1.82038 Alpha virt. eigenvalues -- 1.82434 1.82734 1.83136 1.83466 1.84265 Alpha virt. eigenvalues -- 1.84688 1.85287 1.86035 1.86196 1.86522 Alpha virt. eigenvalues -- 1.86667 1.87685 1.88117 1.88211 1.89109 Alpha virt. eigenvalues -- 1.89670 1.89823 1.90129 1.90388 1.91070 Alpha virt. eigenvalues -- 1.91560 1.94728 1.95215 1.95557 1.95777 Alpha virt. eigenvalues -- 1.96635 1.97485 1.97880 1.98618 1.98682 Alpha virt. eigenvalues -- 1.99715 2.00317 2.00752 2.01325 2.01629 Alpha virt. eigenvalues -- 2.02365 2.03002 2.03825 2.05372 2.05733 Alpha virt. eigenvalues -- 2.06132 2.06646 2.08055 2.09517 2.10135 Alpha virt. eigenvalues -- 2.10444 2.10571 2.11654 2.11987 2.12297 Alpha virt. eigenvalues -- 2.12767 2.13049 2.13388 2.13656 2.13916 Alpha virt. eigenvalues -- 2.14129 2.14278 2.14449 2.15049 2.15691 Alpha virt. eigenvalues -- 2.16420 2.16470 2.16936 2.16998 2.17271 Alpha virt. eigenvalues -- 2.17546 2.17815 2.18170 2.19386 2.20566 Alpha virt. eigenvalues -- 2.22692 2.25231 2.25548 2.25775 2.26137 Alpha virt. eigenvalues -- 2.27207 2.27554 2.28946 2.29156 2.30892 Alpha virt. eigenvalues -- 2.31170 2.31544 2.32489 2.32871 2.33391 Alpha virt. eigenvalues -- 2.34269 2.34544 2.34822 2.35459 2.35579 Alpha virt. eigenvalues -- 2.35734 2.36509 2.36932 2.37337 2.37534 Alpha virt. eigenvalues -- 2.38091 2.38308 2.38706 2.39142 2.39863 Alpha virt. eigenvalues -- 2.40175 2.41131 2.41933 2.43064 2.44990 Alpha virt. eigenvalues -- 2.45261 2.45769 2.46134 2.47005 2.47497 Alpha virt. eigenvalues -- 2.48577 2.48903 2.50676 2.51663 2.53793 Alpha virt. eigenvalues -- 2.53911 2.55011 2.55370 2.57427 2.58705 Alpha virt. eigenvalues -- 2.60451 2.61074 2.63822 2.66660 2.68050 Alpha virt. eigenvalues -- 2.69426 2.70029 2.71011 2.71273 2.72184 Alpha virt. eigenvalues -- 2.72863 2.74191 2.74885 2.77982 2.78255 Alpha virt. eigenvalues -- 2.78419 2.81626 2.84026 2.84629 2.85026 Alpha virt. eigenvalues -- 2.85397 2.86033 2.86271 2.86885 2.90770 Alpha virt. eigenvalues -- 2.91047 2.91584 2.91803 2.97392 2.97972 Alpha virt. eigenvalues -- 2.98188 2.98592 2.99781 3.00158 3.01255 Alpha virt. eigenvalues -- 3.03278 3.07071 3.07153 3.09162 3.11677 Alpha virt. eigenvalues -- 3.12940 3.13326 3.13596 3.14472 3.14581 Alpha virt. eigenvalues -- 3.14865 3.15425 3.16600 3.20519 3.21774 Alpha virt. eigenvalues -- 3.22629 3.23232 3.23922 3.26873 3.27295 Alpha virt. eigenvalues -- 3.29908 3.30926 3.31852 3.32287 3.34841 Alpha virt. eigenvalues -- 3.35610 3.39045 3.39653 3.39815 3.40060 Alpha virt. eigenvalues -- 3.40447 3.41242 3.42499 3.44244 3.49259 Alpha virt. eigenvalues -- 3.49653 3.49907 3.50565 3.52900 3.59250 Alpha virt. eigenvalues -- 3.59457 3.63160 3.63984 3.65158 3.68085 Alpha virt. eigenvalues -- 3.69166 3.72154 3.73571 3.77166 3.84309 Alpha virt. eigenvalues -- 3.84737 3.85379 3.85982 3.86241 3.86385 Alpha virt. eigenvalues -- 3.86601 3.88016 3.89349 3.90604 3.90866 Alpha virt. eigenvalues -- 3.91775 3.92147 3.92529 3.94014 3.95110 Alpha virt. eigenvalues -- 3.96366 3.96993 3.97777 3.99919 4.00115 Alpha virt. eigenvalues -- 4.02408 4.03780 4.04131 4.06892 4.07453 Alpha virt. eigenvalues -- 4.15539 4.18451 4.19094 4.23435 4.24269 Alpha virt. eigenvalues -- 4.24601 4.29812 4.31875 4.32374 4.33144 Alpha virt. eigenvalues -- 4.35588 4.36010 4.40140 4.40482 4.40716 Alpha virt. eigenvalues -- 4.40859 4.41588 4.50110 4.56075 4.56669 Alpha virt. eigenvalues -- 4.57223 4.57589 4.63943 4.67684 4.68110 Alpha virt. eigenvalues -- 4.69993 4.74051 4.74476 4.75343 4.76162 Alpha virt. eigenvalues -- 4.80031 4.84598 4.85117 4.85755 4.86644 Alpha virt. eigenvalues -- 4.86753 4.90630 4.96093 5.07567 5.08004 Alpha virt. eigenvalues -- 5.11874 5.13774 5.14821 5.21954 5.22582 Alpha virt. eigenvalues -- 5.29997 5.30754 5.32071 5.43904 5.44674 Alpha virt. eigenvalues -- 5.52422 5.53125 5.55450 5.63344 5.63702 Alpha virt. eigenvalues -- 5.65484 5.68010 5.68479 5.86847 5.87244 Alpha virt. eigenvalues -- 5.91588 5.96053 6.25735 6.26179 6.31927 Alpha virt. eigenvalues -- 6.89192 7.79921 7.86651 8.07735 8.09315 Alpha virt. eigenvalues -- 8.13226 8.13526 8.13970 8.14635 8.14878 Alpha virt. eigenvalues -- 8.16253 8.16577 8.17189 8.17549 8.18575 Alpha virt. eigenvalues -- 8.18994 8.19742 8.20508 8.21533 8.22898 Alpha virt. eigenvalues -- 8.22969 8.24268 8.25040 8.25408 8.27748 Alpha virt. eigenvalues -- 8.28733 8.29830 8.30326 8.30456 8.30960 Alpha virt. eigenvalues -- 8.31915 8.32565 8.33791 8.35488 8.35577 Alpha virt. eigenvalues -- 8.35937 8.45916 8.49577 9.43005 9.46550 Alpha virt. eigenvalues -- 9.49073 9.54395 9.55815 9.61514 10.79866 Alpha virt. eigenvalues -- 10.82032 10.83720 10.84365 10.85454 10.86111 Alpha virt. eigenvalues -- 10.87247 10.87330 10.89011 10.89870 10.93449 Alpha virt. eigenvalues -- 10.94065 11.03643 11.07665 11.09112 11.10508 Alpha virt. eigenvalues -- 11.20633 11.23351 11.27698 11.28786 11.44485 Alpha virt. eigenvalues -- 22.49118 22.64480 23.27681 23.28244 23.38028 Alpha virt. eigenvalues -- 23.38779 24.24473 24.97818 24.99408 25.03412 Alpha virt. eigenvalues -- 25.23604 25.29659 25.46839 26.75403 32.22253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927626 -0.001445 0.278142 0.001509 -0.000138 -0.000031 2 Cl -0.001445 16.774240 -0.011163 0.000000 -0.000000 -0.000000 3 Cl 0.278142 -0.011163 16.634985 -0.000000 0.000001 -0.000000 4 Cl 0.001509 0.000000 -0.000000 16.506318 0.408032 -0.051093 5 C -0.000138 -0.000000 0.000001 0.408032 4.778266 0.852521 6 N -0.000031 -0.000000 -0.000000 -0.051093 0.852521 6.294182 7 C -0.000028 0.000010 -0.000001 0.004191 -0.001324 -0.000933 8 C -0.000080 0.000000 0.000002 -0.005429 0.005072 -0.003566 9 C 0.000173 0.000013 -0.000130 0.001286 -0.000139 -0.001064 10 C 0.000544 0.000680 -0.000609 -0.000771 -0.000538 -0.000003 11 C 0.000543 -0.006759 0.000142 0.001853 0.000126 0.000027 12 C -0.000008 0.000042 0.000019 -0.003491 -0.000438 0.000012 13 H 0.000000 0.000000 -0.000000 0.000143 0.000213 0.000034 14 H -0.000002 -0.000000 0.000000 -0.000128 -0.001290 0.002792 15 H 0.000043 -0.000001 -0.000003 -0.000191 0.000352 0.000303 16 H 0.000316 0.000786 0.000813 -0.000010 -0.000016 -0.000002 17 H 0.000076 0.006945 0.000071 -0.000009 -0.000002 0.000000 18 H -0.000004 0.000020 -0.000000 -0.000211 0.000000 0.000001 19 Al 0.015338 0.481114 0.271315 -0.000009 0.000001 -0.000000 20 Cl 0.265060 -0.012182 -0.040734 -0.000098 -0.000012 -0.000000 21 Cl -0.000799 -0.013484 -0.015489 0.000000 0.000000 0.000000 22 Cl 0.481250 0.000004 -0.011457 -0.001111 0.001598 -0.000095 23 Cl 0.488776 -0.000006 -0.013589 -0.000008 -0.000002 0.000000 7 8 9 10 11 12 1 Al -0.000028 -0.000080 0.000173 0.000544 0.000543 -0.000008 2 Cl 0.000010 0.000000 0.000013 0.000680 -0.006759 0.000042 3 Cl -0.000001 0.000002 -0.000130 -0.000609 0.000142 0.000019 4 Cl 0.004191 -0.005429 0.001286 -0.000771 0.001853 -0.003491 5 C -0.001324 0.005072 -0.000139 -0.000538 0.000126 -0.000438 6 N -0.000933 -0.003566 -0.001064 -0.000003 0.000027 0.000012 7 C 4.966337 0.428226 -0.052691 -0.032688 -0.038939 0.463906 8 C 0.428226 5.082580 0.423340 -0.019687 -0.051809 -0.030860 9 C -0.052691 0.423340 4.956973 0.442400 -0.037480 -0.022613 10 C -0.032688 -0.019687 0.442400 5.031217 0.417828 -0.030259 11 C -0.038939 -0.051809 -0.037480 0.417828 5.001331 0.462483 12 C 0.463906 -0.030860 -0.022613 -0.030259 0.462483 4.936203 13 H 0.446016 -0.040638 0.007327 -0.002662 0.008441 -0.039267 14 H -0.038849 0.448908 -0.041795 0.007817 -0.002968 0.007258 15 H 0.007794 -0.038562 0.445756 -0.042213 0.008467 -0.002794 16 H -0.002103 0.007011 -0.036608 0.441092 -0.037366 0.006761 17 H 0.005052 -0.001581 0.003627 -0.043910 0.429390 -0.023368 18 H -0.035871 0.006945 -0.002005 0.007209 -0.035337 0.439325 19 Al -0.000014 0.000005 -0.000128 0.000592 0.000224 0.000241 20 Cl -0.000187 0.000091 -0.000311 0.000777 -0.002956 0.001270 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000007 0.000000 22 Cl 0.000159 -0.001231 0.000072 -0.003683 0.000676 -0.000124 23 Cl 0.000000 -0.000000 0.000004 -0.000024 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000043 0.000316 0.000076 -0.000004 2 Cl 0.000000 -0.000000 -0.000001 0.000786 0.006945 0.000020 3 Cl -0.000000 0.000000 -0.000003 0.000813 0.000071 -0.000000 4 Cl 0.000143 -0.000128 -0.000191 -0.000010 -0.000009 -0.000211 5 C 0.000213 -0.001290 0.000352 -0.000016 -0.000002 0.000000 6 N 0.000034 0.002792 0.000303 -0.000002 0.000000 0.000001 7 C 0.446016 -0.038849 0.007794 -0.002103 0.005052 -0.035871 8 C -0.040638 0.448908 -0.038562 0.007011 -0.001581 0.006945 9 C 0.007327 -0.041795 0.445756 -0.036608 0.003627 -0.002005 10 C -0.002662 0.007817 -0.042213 0.441092 -0.043910 0.007209 11 C 0.008441 -0.002968 0.008467 -0.037366 0.429390 -0.035337 12 C -0.039267 0.007258 -0.002794 0.006761 -0.023368 0.439325 13 H 0.487987 -0.004073 -0.000120 0.000034 -0.000170 -0.004176 14 H -0.004073 0.479161 -0.004074 -0.000113 0.000040 -0.000121 15 H -0.000120 -0.004074 0.488574 -0.004065 -0.000110 0.000029 16 H 0.000034 -0.000113 -0.004065 0.489367 -0.004362 -0.000117 17 H -0.000170 0.000040 -0.000110 -0.004362 0.481364 -0.003658 18 H -0.004176 -0.000121 0.000029 -0.000117 -0.003658 0.487130 19 Al 0.000000 0.000000 -0.000007 0.000431 -0.000460 0.000009 20 Cl -0.000002 0.000000 0.000002 -0.000178 0.000055 0.000006 21 Cl -0.000000 0.000000 -0.000000 -0.000001 0.000009 -0.000000 22 Cl 0.000000 -0.000020 0.001651 0.001097 0.000030 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000003 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015338 0.265060 -0.000799 0.481250 0.488776 2 Cl 0.481114 -0.012182 -0.013484 0.000004 -0.000006 3 Cl 0.271315 -0.040734 -0.015489 -0.011457 -0.013589 4 Cl -0.000009 -0.000098 0.000000 -0.001111 -0.000008 5 C 0.000001 -0.000012 0.000000 0.001598 -0.000002 6 N -0.000000 -0.000000 0.000000 -0.000095 0.000000 7 C -0.000014 -0.000187 0.000000 0.000159 0.000000 8 C 0.000005 0.000091 0.000000 -0.001231 -0.000000 9 C -0.000128 -0.000311 -0.000000 0.000072 0.000004 10 C 0.000592 0.000777 -0.000004 -0.003683 -0.000024 11 C 0.000224 -0.002956 -0.000007 0.000676 0.000008 12 C 0.000241 0.001270 0.000000 -0.000124 -0.000000 13 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000020 -0.000000 15 H -0.000007 0.000002 -0.000000 0.001651 0.000000 16 H 0.000431 -0.000178 -0.000001 0.001097 -0.000003 17 H -0.000460 0.000055 0.000009 0.000030 0.000000 18 H 0.000009 0.000006 -0.000000 -0.000001 -0.000000 19 Al 10.927834 0.279202 0.485404 -0.001442 -0.001306 20 Cl 0.279202 16.645424 -0.013129 -0.010707 -0.014597 21 Cl 0.485404 -0.013129 16.783258 -0.000006 -0.000172 22 Cl -0.001442 -0.010707 -0.000006 16.779242 -0.014350 23 Cl -0.001306 -0.014597 -0.000172 -0.014350 16.777314 Mulliken charges: 1 1 Al 0.543137 2 Cl -0.218814 3 Cl -0.092314 4 Cl 0.139226 5 C -0.042283 6 N -0.093085 7 C -0.118064 8 C -0.208737 9 C -0.086006 10 C -0.173105 11 C -0.117914 12 C -0.164297 13 H 0.140914 14 H 0.147459 15 H 0.139168 16 H 0.137238 17 H 0.150971 18 H 0.140829 19 Al 0.541653 20 Cl -0.096796 21 Cl -0.225580 22 Cl -0.221552 23 Cl -0.222046 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543137 2 Cl -0.218814 3 Cl -0.092314 4 Cl 0.139226 5 C -0.042283 6 N -0.093085 7 C 0.022850 8 C -0.061279 9 C 0.053162 10 C -0.035867 11 C 0.033057 12 C -0.023469 19 Al 0.541653 20 Cl -0.096796 21 Cl -0.225580 22 Cl -0.221552 23 Cl -0.222046 Electronic spatial extent (au): = 9677.7825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2786 Y= 1.6639 Z= 1.8585 Tot= 3.3785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.2052 YY= -174.1974 ZZ= -149.8550 XY= -7.8205 XZ= -15.3112 YZ= 0.7953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.7860 YY= -2.7782 ZZ= 21.5642 XY= -7.8205 XZ= -15.3112 YZ= 0.7953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 127.3580 YYY= -7.4528 ZZZ= 12.1763 XYY= 22.6564 XXY= 57.3715 XXZ= 13.5807 XZZ= 1.3717 YZZ= -8.0193 YYZ= 24.3395 XYZ= -1.7048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9278.2050 YYYY= -3675.2617 ZZZZ= -1178.2743 XXXY= -397.8012 XXXZ= -253.7410 YYYX= 31.4601 YYYZ= 39.0740 ZZZX= -59.0552 ZZZY= 8.3493 XXYY= -2188.9962 XXZZ= -1506.5397 YYZZ= -779.4548 XXYZ= 8.4518 YYXZ= -87.2826 ZZXY= 23.3960 N-N= 2.406012782398D+03 E-N=-1.438455918087D+04 KE= 4.024853226299D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25343 LenP2D= 55424. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001878069 -0.000545854 0.000672821 2 17 -0.000088194 -0.000061777 0.000013386 3 17 0.000042493 0.000049376 -0.000724638 4 17 -0.006650794 -0.000992168 0.002005875 5 6 0.003244582 0.000349746 -0.001329325 6 7 0.002855233 0.000825167 -0.000889976 7 6 -0.000785582 -0.000250110 -0.000082705 8 6 -0.000328297 0.000137824 -0.000600617 9 6 -0.000610133 -0.000629109 0.000636676 10 6 0.000718140 0.000376066 0.000099091 11 6 0.000072929 -0.000215058 0.000674357 12 6 0.000573384 0.000591185 -0.000551775 13 1 -0.000596551 0.000341593 -0.000950997 14 1 -0.001064905 -0.000252749 -0.000228114 15 1 -0.000353988 -0.000359873 0.000391223 16 1 0.000557679 -0.000268126 0.000913106 17 1 0.001153040 0.000393882 0.000334059 18 1 0.000265875 0.000402763 -0.000302624 19 13 -0.000641407 0.000931367 -0.001200846 20 17 0.000205351 0.000536946 0.000209143 21 17 0.000999478 -0.001057574 0.000662485 22 17 -0.001098714 -0.000666940 0.000303038 23 17 -0.000347690 0.000363424 -0.000053641 ------------------------------------------------------------------- Cartesian Forces: Max 0.006650794 RMS 0.001169842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 62 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 58 57 61 59 62 ITU= 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 ITU= 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 ITU= 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 -1 ITU= 1 0 Eigenvalues --- -0.00026 0.00079 0.00101 0.00140 0.00184 Eigenvalues --- 0.00196 0.00270 0.00353 0.00477 0.00813 Eigenvalues --- 0.01223 0.01585 0.01588 0.01969 0.02404 Eigenvalues --- 0.02890 0.03018 0.03186 0.03251 0.04599 Eigenvalues --- 0.05626 0.06213 0.06724 0.06784 0.06794 Eigenvalues --- 0.07051 0.07087 0.07105 0.07641 0.09448 Eigenvalues --- 0.09524 0.09556 0.10601 0.10913 0.12696 Eigenvalues --- 0.12759 0.16652 0.18242 0.20344 0.25223 Eigenvalues --- 0.26938 0.29747 0.29762 0.31063 0.33949 Eigenvalues --- 0.42360 0.43411 0.43553 0.58920 0.60193 Eigenvalues --- 0.64028 0.66090 0.67266 0.67317 0.76351 Eigenvalues --- 0.99217 1.07742 1.21591 1.21698 1.46730 Eigenvalues --- 1.57563 1.57618 2.92496 RFO step: Lambda=-9.86068772D-04 EMin=-2.64113472D-04 Quartic linear search produced a step of -0.01786. Maximum step size ( 0.681) exceeded in Quadratic search. -- Step size scaled by 0.673 B after Tr= -0.006478 0.006655 -0.016678 Rot= 0.999997 -0.001871 0.000603 -0.001164 Ang= -0.26 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75868 0.00188 -0.00013 -0.00323 -0.02111 -3.77979 Y1 5.34304 -0.00055 0.00072 0.02477 0.02715 5.37019 Z1 -1.08341 0.00067 0.00039 0.06841 0.06766 -1.01575 X2 -7.35508 -0.00009 0.00091 0.10402 0.10779 -7.24729 Y2 -2.86739 -0.00006 0.00059 0.03356 0.03245 -2.83493 Z2 -2.12743 0.00001 -0.00160 -0.13441 -0.17204 -2.29947 X3 -6.03058 0.00004 -0.00005 -0.01715 -0.02700 -6.05759 Y3 3.48022 0.00005 0.00121 0.10204 0.11141 3.59163 Z3 -4.18203 -0.00072 0.00005 0.01667 0.00617 -4.17586 X4 2.73975 -0.00665 -0.00172 -0.13495 -0.15471 2.58504 Y4 2.57629 -0.00099 -0.00069 0.04357 0.03857 2.61486 Z4 4.65893 0.00201 -0.00196 -0.11835 -0.12408 4.53485 X5 5.58725 0.00324 -0.00200 -0.11273 -0.13233 5.45492 Y5 3.01098 0.00035 -0.00013 -0.03539 -0.02917 2.98181 Z5 3.67608 -0.00133 -0.00154 -0.20325 -0.20374 3.47234 X6 7.62012 0.00286 -0.00209 -0.12147 -0.14097 7.47915 Y6 3.31977 0.00083 0.00013 -0.05651 -0.04263 3.27714 Z6 2.97964 -0.00089 -0.00155 -0.22639 -0.22337 2.75627 X7 3.90573 -0.00079 0.00080 0.03704 0.03845 3.94418 Y7 -3.91451 -0.00025 -0.00060 -0.08107 -0.07268 -3.98719 Z7 1.79958 -0.00008 0.00008 0.03540 0.00861 1.80820 X8 5.09038 -0.00033 0.00072 0.05252 0.05221 5.14259 Y8 -2.30418 0.00014 -0.00082 -0.10864 -0.09129 -2.39547 Z8 0.09760 -0.00060 -0.00019 0.02863 0.00895 0.10655 X9 3.72548 -0.00061 0.00039 0.04943 0.04853 3.77401 Y9 -1.25369 -0.00063 -0.00040 -0.04386 -0.02202 -1.27572 Z9 -1.88592 0.00064 0.00022 0.07213 0.05540 -1.83052 X10 1.17748 0.00072 0.00012 0.03004 0.03029 1.20778 Y10 -1.82626 0.00038 0.00022 0.04621 0.06361 -1.76265 Z10 -2.17596 0.00010 0.00089 0.11918 0.09821 -2.07775 X11 -0.00392 0.00007 0.00020 0.01518 0.01719 0.01327 Y11 -3.44553 -0.00022 0.00042 0.07129 0.07976 -3.36577 Z11 -0.48146 0.00067 0.00116 0.12484 0.09671 -0.38476 X12 1.35799 0.00057 0.00053 0.01773 0.02029 1.37829 Y12 -4.48608 0.00059 0.00001 0.00871 0.01266 -4.47343 Z12 1.50959 -0.00055 0.00075 0.08266 0.05163 1.56123 X13 4.96688 -0.00060 0.00107 0.03950 0.04135 5.00823 Y13 -4.72065 0.00034 -0.00092 -0.12995 -0.12509 -4.84574 Z13 3.35494 -0.00095 -0.00023 0.00224 -0.02678 3.32816 X14 7.07448 -0.00106 0.00092 0.06708 0.06585 7.14033 Y14 -1.85414 -0.00025 -0.00127 -0.17726 -0.15644 -2.01059 Z14 0.32618 -0.00023 -0.00069 -0.00663 -0.02297 0.30321 X15 4.64730 -0.00035 0.00032 0.06129 0.05900 4.70630 Y15 0.01282 -0.00036 -0.00053 -0.06256 -0.03375 -0.02093 Z15 -3.20310 0.00039 0.00003 0.06909 0.05798 -3.14512 X16 0.11138 0.00056 -0.00016 0.02759 0.02736 0.13874 Y16 -1.00883 -0.00027 0.00056 0.09747 0.11837 -0.89046 Z16 -3.72206 0.00091 0.00122 0.15413 0.13546 -3.58660 X17 -1.98865 0.00115 -0.00003 0.00077 0.00368 -1.98498 Y17 -3.89477 0.00039 0.00093 0.14013 0.14519 -3.74958 Z17 -0.71264 0.00033 0.00168 0.16099 0.12955 -0.58309 X18 0.43368 0.00027 0.00059 0.00552 0.00942 0.44310 Y18 -5.74410 0.00040 0.00019 0.03101 0.02799 -5.71611 Z18 2.83295 -0.00030 0.00097 0.08872 0.05215 2.88509 X19 -7.76366 -0.00064 0.00004 0.03184 0.02472 -7.73893 Y19 0.93501 0.00093 0.00028 -0.00222 -0.00870 0.92631 Z19 -1.18881 -0.00120 -0.00066 -0.02979 -0.05298 -1.24179 X20 -4.79805 0.00021 -0.00035 0.01897 0.00519 -4.79286 Y20 2.17130 0.00054 0.00018 -0.01673 -0.02711 2.14418 Z20 1.63029 0.00021 -0.00012 -0.00353 -0.01806 1.61223 X21 -11.31238 0.00100 -0.00044 -0.00846 -0.02042 -11.33280 Y21 2.40667 -0.00106 -0.00068 -0.09485 -0.11426 2.29241 Z21 -0.26075 0.00066 -0.00069 0.00270 -0.01972 -0.28047 X22 0.08970 -0.00110 0.00002 -0.03224 -0.04893 0.04077 Y22 5.39523 -0.00067 0.00037 0.00262 0.01705 5.41228 Z22 -1.94578 0.00030 0.00027 -0.00799 -0.00412 -1.94991 X23 -5.51660 -0.00035 0.00035 0.02080 -0.00586 -5.52247 Y23 8.66881 0.00036 0.00023 0.05566 0.04896 8.71777 Z23 0.10358 -0.00005 0.00151 0.08856 0.09938 0.20295 Item Value Threshold Converged? Maximum Force 0.006651 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.223365 0.001800 NO RMS Displacement 0.081173 0.001200 NO Predicted change in Energy=-6.518568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.000178 2.841783 -0.537512 2 17 0 -3.835102 -1.500183 -1.216828 3 17 0 -3.205537 1.900606 -2.209770 4 17 0 1.367944 1.383726 2.399740 5 6 0 2.886622 1.577909 1.837484 6 7 0 3.957796 1.734190 1.458555 7 6 0 2.087172 -2.109931 0.956857 8 6 0 2.721342 -1.267628 0.056385 9 6 0 1.997120 -0.675082 -0.968672 10 6 0 0.639127 -0.932756 -1.099497 11 6 0 0.007022 -1.781091 -0.203605 12 6 0 0.729358 -2.367236 0.826165 13 1 0 2.650241 -2.564257 1.761185 14 1 0 3.778499 -1.063956 0.160452 15 1 0 2.490469 -0.011077 -1.664325 16 1 0 0.073418 -0.471211 -1.897949 17 1 0 -1.050404 -1.984194 -0.308557 18 1 0 0.234479 -3.024836 1.526726 19 13 0 -4.095266 0.490181 -0.657124 20 17 0 -2.536273 1.134652 0.853156 21 17 0 -5.997060 1.213094 -0.148420 22 17 0 0.021573 2.864057 -1.031846 23 17 0 -2.922363 4.613243 0.107398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.762466 0.000000 3 Cl 2.266087 3.598284 0.000000 4 Cl 4.700811 6.961909 6.513945 0.000000 5 C 5.578422 7.999065 7.321120 1.631019 0.000000 6 N 6.380322 8.851446 8.049699 2.777767 1.146920 7 C 6.592347 6.337983 7.356949 3.847706 3.874891 8 C 6.287506 6.682972 7.092324 3.788493 3.361057 9 C 5.341595 5.895523 5.936509 3.997593 3.706978 10 C 4.639926 4.511592 4.903273 4.259334 4.469958 11 C 5.050873 3.983396 5.282057 4.318053 4.872476 12 C 6.036876 5.075421 6.550937 4.117481 4.608765 13 H 7.492375 7.215295 8.366219 4.199835 4.149606 14 H 7.009641 7.749459 7.948795 4.100773 3.253818 15 H 5.438238 6.513872 6.032953 4.440965 3.865809 16 H 4.138421 4.098687 4.058854 4.856616 5.105533 17 H 4.923875 2.968799 4.832275 4.952390 5.726625 18 H 6.608479 5.139372 7.074962 4.634902 5.321249 19 Al 3.151783 2.083867 2.278514 6.323726 7.493530 20 Cl 2.266198 3.593626 3.227401 4.206765 5.529301 21 Cl 4.333484 3.630073 3.537575 7.795224 9.110252 22 Cl 2.081427 5.827070 3.567910 3.972389 4.253908 23 Cl 2.098667 6.321443 3.578806 5.838780 6.778699 6 7 8 9 10 6 N 0.000000 7 C 4.304439 0.000000 8 C 3.536355 1.386541 0.000000 9 C 3.942115 2.403032 1.387930 0.000000 10 C 4.966870 2.776898 2.404958 1.388401 0.000000 11 C 5.543338 2.404544 2.774667 2.401890 1.386309 12 C 5.257796 1.388144 2.402020 2.773454 2.402925 13 H 4.503102 1.081851 2.143046 3.383440 3.858740 14 H 3.089796 2.142174 1.081616 2.144634 3.385312 15 H 3.866703 3.382075 2.143144 1.080846 2.143826 16 H 5.587335 3.858824 3.386030 2.146101 1.081932 17 H 6.483142 3.385478 3.856516 3.381853 2.141406 18 H 6.042853 2.143426 3.381446 3.854252 3.381950 19 Al 8.418758 6.898410 7.075672 6.210642 4.963358 20 Cl 6.549724 5.649276 5.835093 5.210168 4.262652 21 Cl 10.097181 8.810161 9.066778 8.254994 7.039048 22 Cl 4.792969 5.741271 5.054089 4.053675 3.847303 23 Cl 7.579655 8.427223 8.150991 7.302439 6.700665 11 12 13 14 15 11 C 0.000000 12 C 1.387718 0.000000 13 H 3.385315 2.145430 0.000000 14 H 3.856276 3.382155 2.467025 0.000000 15 H 3.381444 3.854288 4.275321 2.469289 0.000000 16 H 2.142661 3.383189 4.940660 4.279718 2.471525 17 H 1.081857 2.145197 4.279612 4.938128 4.274234 18 H 2.143055 1.080800 2.470427 4.274557 4.935083 19 Al 4.710958 5.800171 7.789716 8.067215 6.681139 20 Cl 4.010817 4.788350 6.434778 6.722355 5.737468 21 Cl 6.709484 7.682010 9.627605 10.042007 8.708312 22 Cl 4.718432 5.596391 6.646616 5.564652 3.842118 23 Cl 7.040279 7.910675 9.236094 8.782651 7.336354 16 17 18 19 20 16 H 0.000000 17 H 2.465413 0.000000 18 H 4.274967 2.470248 0.000000 19 Al 4.454419 3.938936 5.989261 0.000000 20 Cl 4.117993 3.644803 5.043026 2.264233 0.000000 21 Cl 6.538229 5.892173 7.719990 2.097189 3.603658 22 Cl 3.446279 5.017750 6.424226 4.766977 3.617547 23 Cl 6.232800 6.870475 8.385726 4.354290 3.578522 21 22 23 21 Cl 0.000000 22 Cl 6.303178 0.000000 23 Cl 4.591320 3.608917 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.140639 -1.600276 -0.442651 2 17 0 2.070906 3.063210 -0.182666 3 17 0 2.460788 -0.202596 -1.642171 4 17 0 -3.054253 -1.275931 1.653849 5 6 0 -4.318893 -1.666980 0.700965 6 7 0 -5.210687 -1.964234 0.043873 7 6 0 -4.177163 2.196074 0.433565 8 6 0 -4.381690 1.396396 -0.680516 9 6 0 -3.326423 1.116244 -1.537416 10 6 0 -2.067321 1.644328 -1.285535 11 6 0 -1.865027 2.450164 -0.175779 12 6 0 -2.918179 2.723746 0.685492 13 1 0 -4.997906 2.406586 1.106223 14 1 0 -5.361694 0.981971 -0.874773 15 1 0 -3.484719 0.484919 -2.400318 16 1 0 -1.243836 1.426419 -1.952592 17 1 0 -0.884437 2.864223 0.017639 18 1 0 -2.758148 3.348400 1.552859 19 13 0 2.629816 1.096865 0.221819 20 17 0 0.946398 -0.055537 1.204074 21 17 0 4.473506 0.679572 1.130046 22 17 0 -0.654373 -1.930649 -1.443214 23 17 0 2.258075 -3.241501 0.237142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2722549 0.1354646 0.1078198 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2411.5410137517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2411.5227389568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25385 LenP2D= 55593. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.23D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 0.003908 -0.001732 -0.007330 Ang= 0.97 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23654592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2807 2391. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1466 966. Error on total polarization charges = 0.01977 SCF Done: E(RwB97XD) = -4031.90680055 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77441-101.74759-101.74399-101.69486-101.69283 Alpha occ. eigenvalues -- -101.69205-101.69121 -56.26817 -56.26662 -14.46030 Alpha occ. eigenvalues -- -10.38951 -10.28973 -10.28957 -10.28932 -10.28895 Alpha occ. eigenvalues -- -10.28861 -10.28831 -9.65799 -9.63510 -9.63150 Alpha occ. eigenvalues -- -9.58230 -9.58029 -9.57935 -9.57852 -7.40572 Alpha occ. eigenvalues -- -7.39518 -7.39517 -7.37698 -7.37634 -7.37351 Alpha occ. eigenvalues -- -7.37332 -7.37279 -7.36993 -7.32534 -7.32333 Alpha occ. eigenvalues -- -7.32241 -7.32165 -7.32157 -7.32150 -7.31965 Alpha occ. eigenvalues -- -7.31946 -7.31869 -7.31857 -7.31787 -7.31775 Alpha occ. eigenvalues -- -4.33475 -4.33332 -2.87553 -2.87423 -2.87408 Alpha occ. eigenvalues -- -2.87276 -2.87250 -2.87112 -1.06443 -1.00506 Alpha occ. eigenvalues -- -0.99085 -0.96568 -0.96284 -0.92771 -0.92427 Alpha occ. eigenvalues -- -0.91676 -0.91535 -0.85010 -0.84956 -0.70008 Alpha occ. eigenvalues -- -0.69944 -0.66002 -0.61942 -0.58260 -0.58225 Alpha occ. eigenvalues -- -0.54981 -0.53827 -0.52997 -0.52900 -0.52646 Alpha occ. eigenvalues -- -0.51227 -0.50928 -0.50709 -0.50663 -0.48930 Alpha occ. eigenvalues -- -0.48438 -0.48027 -0.47461 -0.46708 -0.46393 Alpha occ. eigenvalues -- -0.45304 -0.43660 -0.43509 -0.43150 -0.42698 Alpha occ. eigenvalues -- -0.42621 -0.42410 -0.42289 -0.41799 -0.41764 Alpha occ. eigenvalues -- -0.41481 -0.41298 -0.41196 -0.33684 -0.33646 Alpha virt. eigenvalues -- 0.03646 0.05124 0.05173 0.05497 0.06090 Alpha virt. eigenvalues -- 0.06985 0.08087 0.08319 0.08895 0.09949 Alpha virt. eigenvalues -- 0.10651 0.11621 0.12578 0.12709 0.14082 Alpha virt. eigenvalues -- 0.15626 0.16148 0.16453 0.17451 0.17810 Alpha virt. eigenvalues -- 0.18404 0.18965 0.19625 0.19978 0.20392 Alpha virt. eigenvalues -- 0.21068 0.21552 0.22206 0.22957 0.23938 Alpha virt. eigenvalues -- 0.24122 0.25087 0.25578 0.25811 0.26964 Alpha virt. eigenvalues -- 0.27312 0.28180 0.28856 0.29172 0.29466 Alpha virt. eigenvalues -- 0.29665 0.30308 0.30439 0.30854 0.30942 Alpha virt. eigenvalues -- 0.31241 0.32081 0.32800 0.33541 0.34286 Alpha virt. eigenvalues -- 0.34600 0.35214 0.36323 0.36638 0.37172 Alpha virt. eigenvalues -- 0.37693 0.38727 0.39071 0.39325 0.40128 Alpha virt. eigenvalues -- 0.40346 0.41013 0.41162 0.41356 0.41478 Alpha virt. eigenvalues -- 0.41906 0.42230 0.42553 0.43143 0.43514 Alpha virt. eigenvalues -- 0.43685 0.44622 0.46137 0.46476 0.47455 Alpha virt. eigenvalues -- 0.47962 0.47993 0.48205 0.48886 0.49789 Alpha virt. eigenvalues -- 0.49958 0.50374 0.50810 0.51283 0.51570 Alpha virt. eigenvalues -- 0.52128 0.52484 0.52770 0.53170 0.53973 Alpha virt. eigenvalues -- 0.54236 0.54772 0.55431 0.55659 0.56423 Alpha virt. eigenvalues -- 0.56990 0.57261 0.57574 0.57868 0.58265 Alpha virt. eigenvalues -- 0.58672 0.59686 0.60137 0.60290 0.60784 Alpha virt. eigenvalues -- 0.61330 0.62029 0.62994 0.63436 0.63540 Alpha virt. eigenvalues -- 0.64382 0.64872 0.65789 0.65921 0.66209 Alpha virt. eigenvalues -- 0.66492 0.66819 0.67923 0.68680 0.69141 Alpha virt. eigenvalues -- 0.70369 0.70934 0.71654 0.72469 0.73551 Alpha virt. eigenvalues -- 0.74076 0.75171 0.75319 0.76173 0.76306 Alpha virt. eigenvalues -- 0.76986 0.77815 0.78694 0.78904 0.80431 Alpha virt. eigenvalues -- 0.80669 0.81728 0.82275 0.83367 0.83784 Alpha virt. eigenvalues -- 0.84042 0.84200 0.85232 0.85682 0.86487 Alpha virt. eigenvalues -- 0.87361 0.87650 0.88241 0.88452 0.89526 Alpha virt. eigenvalues -- 0.89925 0.90547 0.92936 0.94702 0.95283 Alpha virt. eigenvalues -- 0.97032 0.97646 1.00130 1.00554 1.01844 Alpha virt. eigenvalues -- 1.04369 1.05256 1.05857 1.06846 1.07192 Alpha virt. eigenvalues -- 1.07713 1.08067 1.08929 1.09889 1.10773 Alpha virt. eigenvalues -- 1.10985 1.11349 1.11580 1.12295 1.13052 Alpha virt. eigenvalues -- 1.13280 1.14471 1.14788 1.15051 1.15641 Alpha virt. eigenvalues -- 1.16183 1.17175 1.17681 1.17967 1.18261 Alpha virt. eigenvalues -- 1.18726 1.19075 1.19696 1.20322 1.21058 Alpha virt. eigenvalues -- 1.21640 1.22014 1.24810 1.25354 1.26466 Alpha virt. eigenvalues -- 1.26955 1.28257 1.29276 1.30206 1.30931 Alpha virt. eigenvalues -- 1.32909 1.33902 1.34294 1.34388 1.35577 Alpha virt. eigenvalues -- 1.37695 1.38493 1.39177 1.41254 1.43337 Alpha virt. eigenvalues -- 1.43673 1.44978 1.45594 1.47022 1.48149 Alpha virt. eigenvalues -- 1.51225 1.55082 1.55877 1.58352 1.58965 Alpha virt. eigenvalues -- 1.60366 1.61795 1.64235 1.66719 1.66850 Alpha virt. eigenvalues -- 1.69009 1.69339 1.69693 1.71827 1.73493 Alpha virt. eigenvalues -- 1.76705 1.77421 1.80289 1.81912 1.82037 Alpha virt. eigenvalues -- 1.82249 1.82735 1.83103 1.83582 1.84001 Alpha virt. eigenvalues -- 1.84695 1.85474 1.86144 1.86223 1.86589 Alpha virt. eigenvalues -- 1.86977 1.87781 1.88211 1.88501 1.89137 Alpha virt. eigenvalues -- 1.89961 1.90030 1.90111 1.90801 1.91098 Alpha virt. eigenvalues -- 1.92137 1.94719 1.95223 1.95543 1.95739 Alpha virt. eigenvalues -- 1.96594 1.97522 1.97797 1.98591 1.98822 Alpha virt. eigenvalues -- 1.99825 2.00534 2.00775 2.01379 2.01582 Alpha virt. eigenvalues -- 2.02502 2.02817 2.04202 2.05374 2.05873 Alpha virt. eigenvalues -- 2.06262 2.06792 2.08241 2.09416 2.10097 Alpha virt. eigenvalues -- 2.10386 2.10526 2.11450 2.12066 2.12459 Alpha virt. eigenvalues -- 2.12897 2.13027 2.13416 2.13695 2.13840 Alpha virt. eigenvalues -- 2.14249 2.14288 2.14451 2.14971 2.15675 Alpha virt. eigenvalues -- 2.16449 2.16503 2.16707 2.17022 2.17077 Alpha virt. eigenvalues -- 2.17580 2.17782 2.18319 2.19200 2.20728 Alpha virt. eigenvalues -- 2.22843 2.25227 2.25571 2.25601 2.26198 Alpha virt. eigenvalues -- 2.26944 2.27741 2.28582 2.29660 2.30836 Alpha virt. eigenvalues -- 2.31076 2.31644 2.32447 2.32877 2.33686 Alpha virt. eigenvalues -- 2.34067 2.34353 2.34769 2.35401 2.35608 Alpha virt. eigenvalues -- 2.35844 2.36629 2.37125 2.37572 2.37628 Alpha virt. eigenvalues -- 2.38084 2.38261 2.38864 2.39262 2.39915 Alpha virt. eigenvalues -- 2.40791 2.41445 2.41993 2.43125 2.45142 Alpha virt. eigenvalues -- 2.45344 2.45860 2.46501 2.47259 2.47808 Alpha virt. eigenvalues -- 2.48472 2.49311 2.50450 2.51512 2.53425 Alpha virt. eigenvalues -- 2.53904 2.54725 2.55401 2.57109 2.59020 Alpha virt. eigenvalues -- 2.60146 2.60722 2.60986 2.66762 2.67759 Alpha virt. eigenvalues -- 2.69296 2.70406 2.70997 2.71427 2.72110 Alpha virt. eigenvalues -- 2.73068 2.73774 2.74724 2.77684 2.78479 Alpha virt. eigenvalues -- 2.78656 2.81077 2.83016 2.83652 2.84872 Alpha virt. eigenvalues -- 2.85248 2.85658 2.86404 2.86865 2.90839 Alpha virt. eigenvalues -- 2.91406 2.91710 2.92226 2.97227 2.97544 Alpha virt. eigenvalues -- 2.97868 2.98485 2.99619 3.00148 3.01114 Alpha virt. eigenvalues -- 3.03904 3.05856 3.06096 3.09363 3.12125 Alpha virt. eigenvalues -- 3.13281 3.13762 3.13916 3.14748 3.14979 Alpha virt. eigenvalues -- 3.15341 3.15865 3.17091 3.20815 3.21544 Alpha virt. eigenvalues -- 3.23197 3.23355 3.24508 3.27265 3.27725 Alpha virt. eigenvalues -- 3.29933 3.31719 3.31904 3.32496 3.34685 Alpha virt. eigenvalues -- 3.35630 3.39174 3.39651 3.39998 3.40261 Alpha virt. eigenvalues -- 3.40512 3.41332 3.42714 3.44460 3.49401 Alpha virt. eigenvalues -- 3.49920 3.50068 3.50640 3.53352 3.59757 Alpha virt. eigenvalues -- 3.59953 3.63561 3.64441 3.65377 3.68543 Alpha virt. eigenvalues -- 3.69475 3.71059 3.72204 3.77520 3.84845 Alpha virt. eigenvalues -- 3.85378 3.85705 3.86326 3.86846 3.86983 Alpha virt. eigenvalues -- 3.87097 3.88803 3.89911 3.90735 3.91131 Alpha virt. eigenvalues -- 3.91867 3.92042 3.92832 3.94485 3.94954 Alpha virt. eigenvalues -- 3.96939 3.97534 3.97836 3.99800 4.00698 Alpha virt. eigenvalues -- 4.02693 4.03783 4.04177 4.07386 4.07914 Alpha virt. eigenvalues -- 4.15879 4.18933 4.19446 4.24033 4.24762 Alpha virt. eigenvalues -- 4.24928 4.30305 4.32249 4.32703 4.33641 Alpha virt. eigenvalues -- 4.36222 4.36740 4.40581 4.41064 4.41256 Alpha virt. eigenvalues -- 4.41403 4.42129 4.49822 4.56000 4.56892 Alpha virt. eigenvalues -- 4.57908 4.58146 4.64300 4.67996 4.68141 Alpha virt. eigenvalues -- 4.70247 4.74543 4.74935 4.75803 4.76673 Alpha virt. eigenvalues -- 4.80583 4.85372 4.85814 4.86403 4.87104 Alpha virt. eigenvalues -- 4.87361 4.91524 4.97047 5.08319 5.08603 Alpha virt. eigenvalues -- 5.11213 5.13407 5.15516 5.22798 5.23431 Alpha virt. eigenvalues -- 5.30985 5.31729 5.32549 5.44912 5.45606 Alpha virt. eigenvalues -- 5.52080 5.54258 5.56274 5.64168 5.64509 Alpha virt. eigenvalues -- 5.65538 5.68155 5.68236 5.88043 5.88450 Alpha virt. eigenvalues -- 5.92418 5.96044 6.27128 6.27661 6.32706 Alpha virt. eigenvalues -- 6.90380 7.79199 7.85910 8.07767 8.09129 Alpha virt. eigenvalues -- 8.13245 8.13618 8.13946 8.14597 8.14801 Alpha virt. eigenvalues -- 8.16227 8.16724 8.17260 8.17681 8.18547 Alpha virt. eigenvalues -- 8.19057 8.19707 8.20255 8.20958 8.22035 Alpha virt. eigenvalues -- 8.22834 8.24138 8.24984 8.25372 8.27672 Alpha virt. eigenvalues -- 8.28723 8.29779 8.30283 8.30377 8.30819 Alpha virt. eigenvalues -- 8.32143 8.32562 8.33800 8.35319 8.35467 Alpha virt. eigenvalues -- 8.35958 8.44564 8.49439 9.43006 9.46473 Alpha virt. eigenvalues -- 9.49043 9.54205 9.55573 9.61298 10.80113 Alpha virt. eigenvalues -- 10.82122 10.83541 10.84374 10.85525 10.86198 Alpha virt. eigenvalues -- 10.87208 10.87429 10.89128 10.89493 10.93353 Alpha virt. eigenvalues -- 10.94039 11.03499 11.07795 11.09061 11.10124 Alpha virt. eigenvalues -- 11.20517 11.22947 11.27471 11.28682 11.43695 Alpha virt. eigenvalues -- 22.47787 22.65917 23.29240 23.29922 23.40005 Alpha virt. eigenvalues -- 23.40722 24.27055 24.97043 24.99701 25.03738 Alpha virt. eigenvalues -- 25.23375 25.29649 25.47508 26.56900 32.22272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927535 -0.001442 0.276218 0.001763 -0.000165 -0.000033 2 Cl -0.001442 16.773531 -0.011259 0.000000 -0.000000 -0.000000 3 Cl 0.276218 -0.011259 16.643326 -0.000000 0.000001 -0.000000 4 Cl 0.001763 0.000000 -0.000000 16.510583 0.403440 -0.049126 5 C -0.000165 -0.000000 0.000001 0.403440 4.791330 0.849908 6 N -0.000033 -0.000000 -0.000000 -0.049126 0.849908 6.288436 7 C -0.000014 0.000006 -0.000000 0.004767 -0.001287 -0.001163 8 C -0.000096 0.000002 0.000000 -0.005883 0.005023 -0.003876 9 C 0.000144 -0.000008 -0.000105 0.001304 0.000404 -0.001481 10 C 0.000504 0.000703 -0.000507 -0.000352 -0.001041 -0.000082 11 C 0.000578 -0.006933 0.000096 0.001380 0.000179 0.000052 12 C -0.000025 0.000028 0.000013 -0.003324 -0.000460 0.000039 13 H 0.000000 0.000000 -0.000000 0.000126 0.000156 0.000025 14 H -0.000001 -0.000000 0.000000 -0.000050 -0.001360 0.002560 15 H 0.000044 -0.000001 -0.000002 -0.000171 0.000488 0.000465 16 H 0.000326 0.000928 0.000684 -0.000008 -0.000033 -0.000005 17 H 0.000125 0.006826 0.000131 -0.000044 -0.000002 0.000000 18 H -0.000004 0.000016 -0.000000 -0.000207 0.000003 0.000001 19 Al 0.015258 0.480977 0.270365 -0.000014 0.000001 -0.000000 20 Cl 0.268790 -0.012085 -0.039986 -0.000235 -0.000019 -0.000000 21 Cl -0.000837 -0.013597 -0.015182 0.000000 0.000000 0.000000 22 Cl 0.483212 0.000004 -0.012312 -0.001602 0.001820 -0.000123 23 Cl 0.484242 -0.000005 -0.013512 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000014 -0.000096 0.000144 0.000504 0.000578 -0.000025 2 Cl 0.000006 0.000002 -0.000008 0.000703 -0.006933 0.000028 3 Cl -0.000000 0.000000 -0.000105 -0.000507 0.000096 0.000013 4 Cl 0.004767 -0.005883 0.001304 -0.000352 0.001380 -0.003324 5 C -0.001287 0.005023 0.000404 -0.001041 0.000179 -0.000460 6 N -0.001163 -0.003876 -0.001481 -0.000082 0.000052 0.000039 7 C 4.956877 0.431912 -0.054373 -0.032763 -0.041394 0.466235 8 C 0.431912 5.077681 0.420891 -0.018746 -0.052021 -0.029004 9 C -0.054373 0.420891 4.963341 0.440591 -0.038772 -0.024334 10 C -0.032763 -0.018746 0.440591 5.036744 0.415401 -0.028124 11 C -0.041394 -0.052021 -0.038772 0.415401 5.000719 0.466068 12 C 0.466235 -0.029004 -0.024334 -0.028124 0.466068 4.933632 13 H 0.445546 -0.040327 0.007340 -0.002636 0.008471 -0.038946 14 H -0.039106 0.451088 -0.043192 0.008112 -0.003083 0.007618 15 H 0.008002 -0.039684 0.447910 -0.042827 0.008800 -0.002955 16 H -0.002045 0.006819 -0.036057 0.441207 -0.037375 0.006681 17 H 0.005114 -0.001602 0.003573 -0.046531 0.429422 -0.021416 18 H -0.035743 0.006970 -0.002026 0.007280 -0.035252 0.439816 19 Al -0.000015 0.000013 -0.000154 0.000571 0.000095 0.000235 20 Cl -0.000171 0.000098 -0.000367 0.000629 -0.003203 0.001312 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000003 0.000000 22 Cl 0.000139 -0.001027 -0.000520 -0.003339 0.000492 -0.000114 23 Cl 0.000000 -0.000000 0.000004 -0.000022 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000001 0.000044 0.000326 0.000125 -0.000004 2 Cl 0.000000 -0.000000 -0.000001 0.000928 0.006826 0.000016 3 Cl -0.000000 0.000000 -0.000002 0.000684 0.000131 -0.000000 4 Cl 0.000126 -0.000050 -0.000171 -0.000008 -0.000044 -0.000207 5 C 0.000156 -0.001360 0.000488 -0.000033 -0.000002 0.000003 6 N 0.000025 0.002560 0.000465 -0.000005 0.000000 0.000001 7 C 0.445546 -0.039106 0.008002 -0.002045 0.005114 -0.035743 8 C -0.040327 0.451088 -0.039684 0.006819 -0.001602 0.006970 9 C 0.007340 -0.043192 0.447910 -0.036057 0.003573 -0.002026 10 C -0.002636 0.008112 -0.042827 0.441207 -0.046531 0.007280 11 C 0.008471 -0.003083 0.008800 -0.037375 0.429422 -0.035252 12 C -0.038946 0.007618 -0.002955 0.006681 -0.021416 0.439816 13 H 0.487962 -0.004183 -0.000122 0.000036 -0.000183 -0.004161 14 H -0.004183 0.480327 -0.004174 -0.000114 0.000042 -0.000125 15 H -0.000122 -0.004174 0.488205 -0.004078 -0.000102 0.000029 16 H 0.000036 -0.000114 -0.004078 0.489313 -0.004564 -0.000115 17 H -0.000183 0.000042 -0.000102 -0.004564 0.482732 -0.003668 18 H -0.004161 -0.000125 0.000029 -0.000115 -0.003668 0.486685 19 Al 0.000000 0.000000 -0.000009 0.000465 -0.000443 0.000007 20 Cl -0.000002 0.000000 0.000001 -0.000228 0.000210 0.000003 21 Cl 0.000000 0.000000 -0.000000 -0.000002 0.000001 -0.000000 22 Cl 0.000000 -0.000014 0.001410 0.001496 0.000027 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000004 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015258 0.268790 -0.000837 0.483212 0.484242 2 Cl 0.480977 -0.012085 -0.013597 0.000004 -0.000005 3 Cl 0.270365 -0.039986 -0.015182 -0.012312 -0.013512 4 Cl -0.000014 -0.000235 0.000000 -0.001602 -0.000010 5 C 0.000001 -0.000019 0.000000 0.001820 -0.000003 6 N -0.000000 -0.000000 0.000000 -0.000123 0.000000 7 C -0.000015 -0.000171 0.000000 0.000139 0.000000 8 C 0.000013 0.000098 0.000000 -0.001027 -0.000000 9 C -0.000154 -0.000367 -0.000000 -0.000520 0.000004 10 C 0.000571 0.000629 -0.000004 -0.003339 -0.000022 11 C 0.000095 -0.003203 -0.000003 0.000492 0.000008 12 C 0.000235 0.001312 0.000000 -0.000114 -0.000000 13 H 0.000000 -0.000002 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000000 15 H -0.000009 0.000001 -0.000000 0.001410 0.000000 16 H 0.000465 -0.000228 -0.000002 0.001496 -0.000004 17 H -0.000443 0.000210 0.000001 0.000027 0.000000 18 H 0.000007 0.000003 -0.000000 -0.000001 -0.000000 19 Al 10.927472 0.277217 0.483406 -0.001434 -0.001406 20 Cl 0.277217 16.636927 -0.012772 -0.011052 -0.013672 21 Cl 0.483406 -0.012772 16.787429 -0.000006 -0.000121 22 Cl -0.001434 -0.011052 -0.000006 16.775676 -0.014274 23 Cl -0.001406 -0.013672 -0.000121 -0.014274 16.788410 Mulliken charges: 1 1 Al 0.543881 2 Cl -0.217692 3 Cl -0.097969 4 Cl 0.137663 5 C -0.048383 6 N -0.085595 7 C -0.110524 8 C -0.208233 9 C -0.084112 10 C -0.174768 11 C -0.113726 12 C -0.172975 13 H 0.140899 14 H 0.145657 15 H 0.138770 16 H 0.136674 17 H 0.150352 18 H 0.140494 19 Al 0.547391 20 Cl -0.091397 21 Cl -0.228313 22 Cl -0.218461 23 Cl -0.229635 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543881 2 Cl -0.217692 3 Cl -0.097969 4 Cl 0.137663 5 C -0.048383 6 N -0.085595 7 C 0.030375 8 C -0.062576 9 C 0.054658 10 C -0.038093 11 C 0.036627 12 C -0.032481 19 Al 0.547391 20 Cl -0.091397 21 Cl -0.228313 22 Cl -0.218461 23 Cl -0.229635 Electronic spatial extent (au): = 9605.2734 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1201 Y= 1.6397 Z= 2.0246 Tot= 3.3590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.0126 YY= -174.4618 ZZ= -150.3024 XY= -7.5884 XZ= -14.8719 YZ= 0.8291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7536 YY= -3.2029 ZZ= 20.9566 XY= -7.5884 XZ= -14.8719 YZ= 0.8291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 113.1518 YYY= -6.5118 ZZZ= 11.9241 XYY= 20.9928 XXY= 54.9316 XXZ= 13.2196 XZZ= 2.1489 YZZ= -7.4159 YYZ= 24.4630 XYZ= -1.0268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9095.1979 YYYY= -3680.7539 ZZZZ= -1156.7503 XXXY= -379.1094 XXXZ= -251.9852 YYYX= 33.9434 YYYZ= 37.4596 ZZZX= -55.2907 ZZZY= 7.3701 XXYY= -2170.7683 XXZZ= -1496.3823 YYZZ= -774.9709 XXYZ= 5.7589 YYXZ= -86.8778 ZZXY= 21.1095 N-N= 2.411522738957D+03 E-N=-1.439551928945D+04 KE= 4.024852297644D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25385 LenP2D= 55593. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001289419 0.002814441 -0.000626704 2 17 -0.000094644 0.000036323 0.000198641 3 17 -0.000512035 -0.000486456 0.001477657 4 17 0.006318099 -0.000025467 -0.002868798 5 6 -0.012535072 -0.000457715 0.005321617 6 7 0.006060499 0.000712464 -0.002495446 7 6 -0.000684801 -0.000769237 0.000585284 8 6 0.000718246 0.000604979 -0.000549283 9 6 -0.000455630 -0.000090171 -0.000135380 10 6 0.000822679 0.000797797 -0.000498899 11 6 -0.001136225 -0.000572008 0.000689340 12 6 0.000333888 0.000005415 0.000190379 13 1 0.000059032 -0.000240595 0.000122295 14 1 0.000087833 0.000072158 -0.000240117 15 1 0.000431482 0.000586903 -0.000598255 16 1 -0.000101214 0.000285430 -0.000131342 17 1 -0.000100267 -0.000019090 0.000278404 18 1 -0.000490041 -0.000573282 0.000635514 19 13 -0.001873426 0.002044174 -0.002071965 20 17 -0.000685058 0.000181446 0.000839839 21 17 0.002931460 -0.001647602 0.000288823 22 17 0.001029378 -0.000314492 0.000247146 23 17 0.001165235 -0.002945414 -0.000658751 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535072 RMS 0.002203671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 63 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 63 DE= -1.48D-04 DEPred=-6.52D-04 R= 2.27D-01 Trust test= 2.27D-01 RLast= 6.74D-01 DXMaxT set to 6.81D-01 ITU= 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 ITU= 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 ITU= 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00032 0.00086 0.00095 0.00151 0.00181 Eigenvalues --- 0.00241 0.00285 0.00361 0.00478 0.00848 Eigenvalues --- 0.01246 0.01585 0.01588 0.02062 0.02395 Eigenvalues --- 0.02905 0.03158 0.03244 0.03256 0.04595 Eigenvalues --- 0.05627 0.06249 0.06717 0.06784 0.06794 Eigenvalues --- 0.07050 0.07087 0.07105 0.07648 0.09451 Eigenvalues --- 0.09520 0.09554 0.10622 0.10943 0.12697 Eigenvalues --- 0.12759 0.16679 0.18242 0.20346 0.25319 Eigenvalues --- 0.26933 0.29747 0.29762 0.31063 0.33951 Eigenvalues --- 0.42362 0.43406 0.43553 0.58904 0.60302 Eigenvalues --- 0.64014 0.66093 0.67264 0.67315 0.76358 Eigenvalues --- 0.99215 1.07742 1.21590 1.21697 1.46730 Eigenvalues --- 1.57561 1.57616 2.92517 RFO step: Lambda=-6.86906053D-04 EMin= 3.24168312D-04 Quartic linear search produced a step of -0.36566. B after Tr= 0.000155 0.011410 -0.015708 Rot= 0.999997 -0.001956 0.001249 -0.000765 Ang= -0.28 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.77979 -0.00129 0.00772 -0.00652 -0.00441 -3.78420 Y1 5.37019 0.00281 -0.00993 0.05676 0.05642 5.42661 Z1 -1.01575 -0.00063 -0.02474 0.02114 -0.00757 -1.02332 X2 -7.24729 -0.00009 -0.03942 0.13670 0.10755 -7.13974 Y2 -2.83493 0.00004 -0.01187 0.03353 0.03121 -2.80372 Z2 -2.29947 0.00020 0.06291 -0.06997 -0.05164 -2.35111 X3 -6.05759 -0.00051 0.00987 0.00524 0.02009 -6.03749 Y3 3.59163 -0.00049 -0.04074 0.09235 0.07007 3.66169 Z3 -4.17586 0.00148 -0.00226 0.01464 -0.00414 -4.18000 X4 2.58504 0.00632 0.05657 -0.07617 -0.03436 2.55068 Y4 2.61486 -0.00003 -0.01410 -0.06393 -0.08000 2.53487 Z4 4.53485 -0.00287 0.04537 -0.16881 -0.12286 4.41200 X5 5.45492 -0.01254 0.04839 -0.12374 -0.08842 5.36650 Y5 2.98181 -0.00046 0.01066 0.07139 0.08833 3.07014 Z5 3.47234 0.00532 0.07450 -0.14352 -0.05933 3.41301 X6 7.47915 0.00606 0.05155 -0.11876 -0.07891 7.40025 Y6 3.27714 0.00071 0.01559 0.08562 0.11351 3.39065 Z6 2.75627 -0.00250 0.08168 -0.18325 -0.08556 2.67071 X7 3.94418 -0.00068 -0.01406 0.04791 0.03568 3.97986 Y7 -3.98719 -0.00077 0.02658 -0.10658 -0.06963 -4.05682 Z7 1.80820 0.00059 -0.00315 0.01872 -0.00611 1.80209 X8 5.14259 0.00072 -0.01909 0.03302 0.01758 5.16017 Y8 -2.39547 0.00060 0.03338 -0.10306 -0.05080 -2.44627 Z8 0.10655 -0.00055 -0.00327 0.00330 -0.01242 0.09413 X9 3.77401 -0.00046 -0.01775 -0.00142 -0.01253 3.76148 Y9 -1.27572 -0.00009 0.00805 -0.04528 -0.01305 -1.28877 Z9 -1.83052 -0.00014 -0.02026 0.05412 0.02243 -1.80809 X10 1.20778 0.00082 -0.01108 -0.02293 -0.02616 1.18162 Y10 -1.76265 0.00080 -0.02326 0.01107 0.00883 -1.75382 Z10 -2.07775 -0.00050 -0.03591 0.12059 0.06498 -2.01277 X11 0.01327 -0.00114 -0.00628 -0.00995 -0.01017 0.00310 Y11 -3.36577 -0.00057 -0.02916 0.00942 -0.00720 -3.37297 Z11 -0.38476 0.00069 -0.03536 0.13688 0.07256 -0.31219 X12 1.37829 0.00033 -0.00742 0.02591 0.02154 1.39982 Y12 -4.47343 0.00001 -0.00463 -0.05045 -0.04787 -4.52130 Z12 1.56123 0.00019 -0.01888 0.08515 0.03633 1.59756 X13 5.00823 0.00006 -0.01512 0.07624 0.06058 5.06881 Y13 -4.84574 -0.00024 0.04574 -0.15280 -0.10085 -4.94659 Z13 3.32816 0.00012 0.00979 -0.02160 -0.03424 3.29392 X14 7.14033 0.00009 -0.02408 0.04976 0.02837 7.16870 Y14 -2.01059 0.00007 0.05720 -0.14550 -0.06697 -2.07756 Z14 0.30321 -0.00024 0.00840 -0.04713 -0.04472 0.25849 X15 4.70630 0.00043 -0.02157 -0.01199 -0.02555 4.68075 Y15 -0.02093 0.00059 0.01234 -0.04392 -0.00080 -0.02174 Z15 -3.14512 -0.00060 -0.02120 0.04201 0.01662 -3.12849 X16 0.13874 -0.00010 -0.01000 -0.04973 -0.04956 0.08918 Y16 -0.89046 0.00029 -0.04328 0.05653 0.03839 -0.85207 Z16 -3.58660 -0.00013 -0.04953 0.16072 0.09228 -3.49432 X17 -1.98498 -0.00010 -0.00134 -0.02693 -0.02125 -2.00622 Y17 -3.74958 -0.00002 -0.05309 0.05391 0.01093 -3.73866 Z17 -0.58309 0.00028 -0.04737 0.18808 0.10531 -0.47778 X18 0.44310 -0.00049 -0.00345 0.03721 0.03539 0.47849 Y18 -5.71611 -0.00057 -0.01023 -0.05238 -0.06203 -5.77814 Z18 2.88509 0.00064 -0.01907 0.09779 0.04158 2.92667 X19 -7.73893 -0.00187 -0.00904 0.03679 0.02961 -7.70932 Y19 0.92631 0.00204 0.00318 0.02464 0.03238 0.95869 Z19 -1.24179 -0.00207 0.01937 -0.03539 -0.04727 -1.28906 X20 -4.79286 -0.00069 -0.00190 -0.03191 -0.04113 -4.83399 Y20 2.14418 0.00018 0.00991 0.06276 0.07027 2.21446 Z20 1.61223 0.00084 0.00660 0.02288 0.01036 1.62259 X21 -11.33280 0.00293 0.00747 -0.00327 0.00180 -11.33100 Y21 2.29241 -0.00165 0.04178 -0.09451 -0.05730 2.23511 Z21 -0.28047 0.00029 0.00721 -0.06529 -0.09337 -0.37384 X22 0.04077 0.00103 0.01789 0.00727 0.02178 0.06255 Y22 5.41228 -0.00031 -0.00623 0.02990 0.04268 5.45496 Z22 -1.94991 0.00025 0.00151 0.01900 0.02625 -1.92366 X23 -5.52247 0.00117 0.00214 0.02421 0.01246 -5.51001 Y23 8.71777 -0.00295 -0.01790 0.00953 -0.00652 8.71124 Z23 0.20295 -0.00066 -0.03634 0.11225 0.08051 0.28347 Item Value Threshold Converged? Maximum Force 0.012535 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.122856 0.001800 NO RMS Displacement 0.054279 0.001200 NO Predicted change in Energy=-6.845242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.002510 2.871640 -0.541518 2 17 0 -3.778190 -1.483666 -1.244153 3 17 0 -3.194904 1.937684 -2.211963 4 17 0 1.349762 1.341394 2.334728 5 6 0 2.839831 1.624650 1.806088 6 7 0 3.916042 1.794256 1.413280 7 6 0 2.106053 -2.146775 0.953626 8 6 0 2.730645 -1.294509 0.049813 9 6 0 1.990490 -0.681986 -0.956800 10 6 0 0.625286 -0.928084 -1.065109 11 6 0 0.001640 -1.784900 -0.165205 12 6 0 0.740754 -2.392568 0.845391 13 1 0 2.682301 -2.617623 1.743067 14 1 0 3.793511 -1.099395 0.136785 15 1 0 2.476947 -0.011502 -1.655528 16 1 0 0.047192 -0.450896 -1.849116 17 1 0 -1.061648 -1.978412 -0.252830 18 1 0 0.253207 -3.057662 1.548729 19 13 0 -4.079596 0.507315 -0.682140 20 17 0 -2.558037 1.171839 0.858636 21 17 0 -5.996105 1.182770 -0.197829 22 17 0 0.033100 2.886641 -1.017957 23 17 0 -2.915769 4.609792 0.150004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.755567 0.000000 3 Cl 2.254875 3.603126 0.000000 4 Cl 4.674631 6.861869 6.456156 0.000000 5 C 5.523993 7.922361 7.256773 1.606237 0.000000 6 N 6.325444 8.775416 7.983014 2.764044 1.158143 7 C 6.655842 6.316191 7.402966 3.827106 3.935578 8 C 6.333184 6.638905 7.118626 3.751754 3.408506 9 C 5.361414 5.831203 5.943603 3.916472 3.698041 10 C 4.649447 4.441996 4.911390 4.151420 4.434460 11 C 5.083463 3.942333 5.316460 4.223839 4.854519 12 C 6.095974 5.060944 6.602114 4.065893 4.633260 13 H 7.569597 7.207447 8.422270 4.218950 4.245665 14 H 7.058546 7.706187 7.973608 4.093936 3.334142 15 H 5.442339 6.439195 6.023192 4.361538 3.845968 16 H 4.117078 4.008259 4.043286 4.734294 5.046507 17 H 4.948895 2.933786 4.870811 4.850924 5.695852 18 H 6.679372 5.150710 7.140431 4.601295 5.355456 19 Al 3.150253 2.090624 2.273543 6.266986 7.437620 20 Cl 2.271203 3.600306 3.228111 4.180728 5.499061 21 Cl 4.349622 3.622681 3.531764 7.771794 9.071092 22 Cl 2.090676 5.803161 3.570179 3.919424 4.176792 23 Cl 2.081687 6.310125 3.577285 5.800880 6.691832 6 7 8 9 10 6 N 0.000000 7 C 4.361085 0.000000 8 C 3.578362 1.390450 0.000000 9 C 3.931514 2.410122 1.391504 0.000000 10 C 4.937876 2.784452 2.410364 1.391430 0.000000 11 C 5.533942 2.410662 2.781040 2.408021 1.390287 12 C 5.285304 1.391463 2.407975 2.781335 2.409992 13 H 4.592989 1.084886 2.149436 3.393314 3.869329 14 H 3.165070 2.147498 1.084121 2.149662 3.392868 15 H 3.840486 3.391848 2.149106 1.083701 2.148805 16 H 5.536418 3.869144 3.393896 2.150822 1.084697 17 H 6.464235 3.393849 3.865333 3.389962 2.146796 18 H 6.080774 2.148698 3.390157 3.865187 3.392005 19 Al 8.365239 6.926917 7.082493 6.191593 4.933858 20 Cl 6.527536 5.725029 5.891284 5.236561 4.271302 21 Cl 10.060827 8.834970 9.074933 8.236447 7.003621 22 Cl 4.709719 5.789607 5.089096 4.070653 3.860704 23 Cl 7.496449 8.456696 8.170239 7.300638 6.684583 11 12 13 14 15 11 C 0.000000 12 C 1.391709 0.000000 13 H 3.394241 2.150831 0.000000 14 H 3.865152 3.390242 2.473852 0.000000 15 H 3.390154 3.865027 4.287713 2.475730 0.000000 16 H 2.148767 3.392858 4.954017 4.289436 2.476742 17 H 1.084300 2.150876 4.290612 4.949449 4.284617 18 H 2.149600 1.083853 2.476268 4.285108 4.948876 19 Al 4.709348 5.829104 7.833909 8.077003 6.648677 20 Cl 4.042586 4.856665 6.527127 6.783932 5.750859 21 Cl 6.691867 7.697833 9.670823 10.057676 8.680079 22 Cl 4.748839 5.642950 6.703614 5.600233 3.844231 23 Cl 7.035817 7.930118 9.279643 8.809622 7.327871 16 17 18 19 20 16 H 0.000000 17 H 2.472036 0.000000 18 H 4.287543 2.477748 0.000000 19 Al 4.394358 3.933339 6.038130 0.000000 20 Cl 4.092970 3.660413 5.125231 2.265111 0.000000 21 Cl 6.474338 5.860458 7.751492 2.088972 3.596742 22 Cl 3.439502 5.045060 6.478508 4.763217 3.629895 23 Cl 6.195658 6.855981 8.413602 4.344799 3.528407 21 22 23 21 Cl 0.000000 22 Cl 6.318790 0.000000 23 Cl 4.621033 3.609600 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.163099 -1.614095 -0.435751 2 17 0 2.000068 3.062486 -0.224803 3 17 0 2.460108 -0.218310 -1.641578 4 17 0 -3.021613 -1.237450 1.613271 5 6 0 -4.243230 -1.727434 0.692638 6 7 0 -5.131076 -2.045791 0.020572 7 6 0 -4.222197 2.199528 0.433217 8 6 0 -4.408003 1.387936 -0.680401 9 6 0 -3.335132 1.095485 -1.516885 10 6 0 -2.076219 1.621709 -1.244303 11 6 0 -1.891454 2.438113 -0.134239 12 6 0 -2.963140 2.725463 0.705865 13 1 0 -5.057414 2.420501 1.089388 14 1 0 -5.387919 0.974441 -0.890415 15 1 0 -3.479498 0.456102 -2.379877 16 1 0 -1.239048 1.394137 -1.895397 17 1 0 -0.910621 2.850240 0.075101 18 1 0 -2.817563 3.359143 1.573041 19 13 0 2.614329 1.109297 0.197625 20 17 0 0.973917 -0.071345 1.220298 21 17 0 4.470255 0.762690 1.091607 22 17 0 -0.648123 -1.960811 -1.420732 23 17 0 2.267699 -3.220581 0.293962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726217 0.1365894 0.1081436 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2415.6270305447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2415.6087012487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25405 LenP2D= 55627. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.54D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 0.004321 -0.000827 -0.004371 Ang= 0.71 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23503203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 2773 1937. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2761 1617. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90679573 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77438-101.74614-101.74541-101.69427-101.69235 Alpha occ. eigenvalues -- -101.69223-101.69173 -56.26777 -56.26564 -14.46107 Alpha occ. eigenvalues -- -10.39011 -10.29116 -10.29097 -10.29075 -10.29038 Alpha occ. eigenvalues -- -10.29006 -10.28971 -9.65855 -9.63365 -9.63304 Alpha occ. eigenvalues -- -9.58162 -9.57968 -9.57966 -9.57931 -7.40606 Alpha occ. eigenvalues -- -7.39578 -7.39577 -7.37551 -7.37490 -7.37488 Alpha occ. eigenvalues -- -7.37430 -7.37207 -7.37146 -7.32468 -7.32273 Alpha occ. eigenvalues -- -7.32269 -7.32230 -7.32098 -7.32083 -7.31905 Alpha occ. eigenvalues -- -7.31899 -7.31887 -7.31886 -7.31865 -7.31852 Alpha occ. eigenvalues -- -4.33442 -4.33255 -2.87519 -2.87388 -2.87331 Alpha occ. eigenvalues -- -2.87218 -2.87201 -2.87034 -1.06657 -1.00423 Alpha occ. eigenvalues -- -0.99108 -0.96609 -0.96107 -0.92762 -0.92429 Alpha occ. eigenvalues -- -0.91691 -0.91591 -0.84904 -0.84863 -0.69932 Alpha occ. eigenvalues -- -0.69880 -0.66339 -0.61802 -0.58272 -0.58255 Alpha occ. eigenvalues -- -0.54985 -0.53733 -0.53175 -0.53115 -0.52771 Alpha occ. eigenvalues -- -0.51217 -0.50880 -0.50689 -0.50665 -0.48881 Alpha occ. eigenvalues -- -0.48455 -0.48018 -0.47468 -0.46720 -0.46337 Alpha occ. eigenvalues -- -0.45314 -0.43642 -0.43515 -0.43121 -0.42679 Alpha occ. eigenvalues -- -0.42630 -0.42403 -0.42286 -0.41674 -0.41444 Alpha occ. eigenvalues -- -0.41328 -0.41246 -0.41187 -0.33640 -0.33609 Alpha virt. eigenvalues -- 0.03756 0.05057 0.05151 0.05580 0.06074 Alpha virt. eigenvalues -- 0.07206 0.08032 0.08375 0.09056 0.10063 Alpha virt. eigenvalues -- 0.10522 0.11772 0.12569 0.12782 0.14075 Alpha virt. eigenvalues -- 0.15725 0.16095 0.16463 0.17388 0.17780 Alpha virt. eigenvalues -- 0.18386 0.18925 0.19522 0.19888 0.20294 Alpha virt. eigenvalues -- 0.21043 0.21580 0.22059 0.22903 0.23991 Alpha virt. eigenvalues -- 0.24189 0.25071 0.25592 0.25906 0.26899 Alpha virt. eigenvalues -- 0.27276 0.28253 0.28827 0.29034 0.29375 Alpha virt. eigenvalues -- 0.29645 0.30282 0.30411 0.30875 0.30925 Alpha virt. eigenvalues -- 0.31286 0.31997 0.32819 0.33376 0.34077 Alpha virt. eigenvalues -- 0.34446 0.35250 0.35958 0.36579 0.37069 Alpha virt. eigenvalues -- 0.37636 0.38779 0.39074 0.39129 0.40117 Alpha virt. eigenvalues -- 0.40342 0.41003 0.41117 0.41325 0.41476 Alpha virt. eigenvalues -- 0.41898 0.42207 0.42486 0.43390 0.43580 Alpha virt. eigenvalues -- 0.43720 0.44618 0.46149 0.46369 0.47471 Alpha virt. eigenvalues -- 0.47804 0.47957 0.48187 0.48980 0.49856 Alpha virt. eigenvalues -- 0.49991 0.50358 0.50907 0.51306 0.51679 Alpha virt. eigenvalues -- 0.52106 0.52610 0.52802 0.53053 0.53999 Alpha virt. eigenvalues -- 0.54200 0.54686 0.55474 0.55653 0.56414 Alpha virt. eigenvalues -- 0.57015 0.57194 0.57653 0.57724 0.58055 Alpha virt. eigenvalues -- 0.58753 0.59891 0.60153 0.60312 0.60894 Alpha virt. eigenvalues -- 0.61368 0.62089 0.63096 0.63313 0.63718 Alpha virt. eigenvalues -- 0.64550 0.65049 0.65929 0.66008 0.66240 Alpha virt. eigenvalues -- 0.66520 0.67034 0.67891 0.68719 0.69309 Alpha virt. eigenvalues -- 0.70380 0.71090 0.71867 0.72537 0.73790 Alpha virt. eigenvalues -- 0.74314 0.74918 0.75090 0.75837 0.76212 Alpha virt. eigenvalues -- 0.76814 0.77593 0.78464 0.78833 0.80429 Alpha virt. eigenvalues -- 0.80691 0.81830 0.82377 0.83042 0.83797 Alpha virt. eigenvalues -- 0.84045 0.84092 0.85362 0.85702 0.86312 Alpha virt. eigenvalues -- 0.87284 0.87432 0.88018 0.88363 0.89236 Alpha virt. eigenvalues -- 0.89819 0.90758 0.92890 0.94713 0.95487 Alpha virt. eigenvalues -- 0.97014 0.97833 0.99997 1.01112 1.01810 Alpha virt. eigenvalues -- 1.04457 1.05430 1.06011 1.06932 1.07426 Alpha virt. eigenvalues -- 1.07650 1.07974 1.08611 1.09698 1.10735 Alpha virt. eigenvalues -- 1.10995 1.11314 1.11646 1.12449 1.13080 Alpha virt. eigenvalues -- 1.13187 1.14474 1.14912 1.15307 1.15883 Alpha virt. eigenvalues -- 1.16166 1.17180 1.17759 1.18073 1.18373 Alpha virt. eigenvalues -- 1.18788 1.19223 1.19338 1.20140 1.21015 Alpha virt. eigenvalues -- 1.21538 1.22165 1.24660 1.25329 1.26561 Alpha virt. eigenvalues -- 1.26804 1.28178 1.29005 1.30214 1.30885 Alpha virt. eigenvalues -- 1.32621 1.33622 1.34224 1.34308 1.35522 Alpha virt. eigenvalues -- 1.37347 1.38201 1.38874 1.40921 1.43011 Alpha virt. eigenvalues -- 1.43390 1.44647 1.45133 1.46550 1.47808 Alpha virt. eigenvalues -- 1.51704 1.54704 1.55330 1.58058 1.58714 Alpha virt. eigenvalues -- 1.60522 1.61344 1.64237 1.66573 1.67374 Alpha virt. eigenvalues -- 1.68398 1.69486 1.69894 1.71839 1.72956 Alpha virt. eigenvalues -- 1.76615 1.77354 1.80593 1.81815 1.81927 Alpha virt. eigenvalues -- 1.82438 1.82792 1.83196 1.83848 1.83971 Alpha virt. eigenvalues -- 1.84525 1.85406 1.85971 1.86228 1.86655 Alpha virt. eigenvalues -- 1.86739 1.87766 1.88211 1.88502 1.89214 Alpha virt. eigenvalues -- 1.89344 1.89852 1.90123 1.90517 1.91043 Alpha virt. eigenvalues -- 1.92048 1.94795 1.95189 1.95597 1.95866 Alpha virt. eigenvalues -- 1.96748 1.97416 1.97743 1.98761 1.98853 Alpha virt. eigenvalues -- 1.99708 2.00581 2.00825 2.01493 2.01616 Alpha virt. eigenvalues -- 2.02370 2.02736 2.04160 2.05372 2.05901 Alpha virt. eigenvalues -- 2.06161 2.06709 2.08245 2.09565 2.10141 Alpha virt. eigenvalues -- 2.10394 2.10562 2.11248 2.11958 2.12450 Alpha virt. eigenvalues -- 2.12752 2.12907 2.13370 2.13487 2.13785 Alpha virt. eigenvalues -- 2.14124 2.14357 2.14468 2.15148 2.15574 Alpha virt. eigenvalues -- 2.16428 2.16439 2.16909 2.17140 2.17295 Alpha virt. eigenvalues -- 2.17648 2.17817 2.18435 2.19230 2.20090 Alpha virt. eigenvalues -- 2.22739 2.25106 2.25582 2.25642 2.26282 Alpha virt. eigenvalues -- 2.27092 2.27873 2.28752 2.30187 2.30850 Alpha virt. eigenvalues -- 2.31368 2.31817 2.32640 2.32929 2.33743 Alpha virt. eigenvalues -- 2.34039 2.34426 2.34965 2.35194 2.35597 Alpha virt. eigenvalues -- 2.35866 2.36732 2.36784 2.37184 2.37448 Alpha virt. eigenvalues -- 2.38068 2.38242 2.38786 2.39316 2.40047 Alpha virt. eigenvalues -- 2.40947 2.41556 2.42101 2.43160 2.45011 Alpha virt. eigenvalues -- 2.45305 2.45658 2.46062 2.47112 2.47888 Alpha virt. eigenvalues -- 2.48406 2.49186 2.50553 2.51507 2.53622 Alpha virt. eigenvalues -- 2.54182 2.55217 2.55413 2.57315 2.59216 Alpha virt. eigenvalues -- 2.60252 2.61072 2.63974 2.67154 2.68090 Alpha virt. eigenvalues -- 2.69312 2.70338 2.70955 2.71478 2.72390 Alpha virt. eigenvalues -- 2.73009 2.73877 2.74552 2.77702 2.78276 Alpha virt. eigenvalues -- 2.78380 2.82115 2.83571 2.84351 2.84891 Alpha virt. eigenvalues -- 2.85283 2.85656 2.86110 2.86596 2.90684 Alpha virt. eigenvalues -- 2.90984 2.91299 2.92068 2.97426 2.97903 Alpha virt. eigenvalues -- 2.98490 2.98794 3.00086 3.00663 3.01036 Alpha virt. eigenvalues -- 3.04286 3.06740 3.06961 3.09478 3.11817 Alpha virt. eigenvalues -- 3.12869 3.13367 3.13534 3.14420 3.14541 Alpha virt. eigenvalues -- 3.14934 3.15735 3.16440 3.20924 3.21558 Alpha virt. eigenvalues -- 3.22657 3.23251 3.24564 3.26692 3.27257 Alpha virt. eigenvalues -- 3.29552 3.31616 3.31989 3.32415 3.34838 Alpha virt. eigenvalues -- 3.35938 3.39263 3.39636 3.39868 3.39953 Alpha virt. eigenvalues -- 3.40414 3.41108 3.42359 3.43822 3.49291 Alpha virt. eigenvalues -- 3.49640 3.49833 3.50302 3.53209 3.59122 Alpha virt. eigenvalues -- 3.59342 3.62844 3.64019 3.64780 3.67798 Alpha virt. eigenvalues -- 3.69123 3.72165 3.72924 3.77102 3.84100 Alpha virt. eigenvalues -- 3.84733 3.85280 3.85792 3.85998 3.86115 Alpha virt. eigenvalues -- 3.86539 3.87590 3.89064 3.90700 3.90985 Alpha virt. eigenvalues -- 3.91824 3.91961 3.92803 3.94509 3.94972 Alpha virt. eigenvalues -- 3.96197 3.96829 3.97717 4.00416 4.00782 Alpha virt. eigenvalues -- 4.02461 4.03581 4.03821 4.06859 4.07235 Alpha virt. eigenvalues -- 4.15494 4.18382 4.18786 4.23331 4.24174 Alpha virt. eigenvalues -- 4.24368 4.29953 4.31782 4.32203 4.32834 Alpha virt. eigenvalues -- 4.35289 4.35718 4.39908 4.40295 4.40602 Alpha virt. eigenvalues -- 4.40770 4.41409 4.48037 4.55224 4.56090 Alpha virt. eigenvalues -- 4.56945 4.57211 4.63616 4.67469 4.67622 Alpha virt. eigenvalues -- 4.69421 4.73876 4.74349 4.75132 4.76030 Alpha virt. eigenvalues -- 4.80355 4.84263 4.84761 4.85476 4.86423 Alpha virt. eigenvalues -- 4.86623 4.90220 4.95744 5.07236 5.07560 Alpha virt. eigenvalues -- 5.11561 5.13254 5.14482 5.21650 5.22236 Alpha virt. eigenvalues -- 5.29581 5.30367 5.32123 5.43548 5.44318 Alpha virt. eigenvalues -- 5.51301 5.52630 5.55081 5.63096 5.63411 Alpha virt. eigenvalues -- 5.64324 5.66345 5.68374 5.86422 5.86696 Alpha virt. eigenvalues -- 5.91231 5.92445 6.25097 6.25517 6.31507 Alpha virt. eigenvalues -- 6.88715 7.79719 7.86507 8.08085 8.09376 Alpha virt. eigenvalues -- 8.13322 8.13713 8.13911 8.14597 8.14889 Alpha virt. eigenvalues -- 8.16232 8.16815 8.17374 8.17814 8.18565 Alpha virt. eigenvalues -- 8.19177 8.19827 8.20524 8.21743 8.22704 Alpha virt. eigenvalues -- 8.23142 8.24145 8.25052 8.25436 8.27594 Alpha virt. eigenvalues -- 8.28748 8.29855 8.30316 8.30327 8.30704 Alpha virt. eigenvalues -- 8.32243 8.32678 8.34012 8.35366 8.35595 Alpha virt. eigenvalues -- 8.35996 8.45881 8.49608 9.43183 9.46468 Alpha virt. eigenvalues -- 9.49107 9.54227 9.55714 9.61308 10.80423 Alpha virt. eigenvalues -- 10.82483 10.84159 10.84528 10.85748 10.86421 Alpha virt. eigenvalues -- 10.87314 10.87709 10.89225 10.89655 10.93347 Alpha virt. eigenvalues -- 10.93887 11.03670 11.07999 11.09188 11.10426 Alpha virt. eigenvalues -- 11.20582 11.23368 11.27522 11.28702 11.44715 Alpha virt. eigenvalues -- 22.49341 22.66120 23.26778 23.27637 23.37197 Alpha virt. eigenvalues -- 23.37722 24.23202 24.97103 25.00008 25.03603 Alpha virt. eigenvalues -- 25.23456 25.29828 25.47503 26.77456 32.21764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927798 -0.001485 0.280248 0.001821 -0.000181 -0.000035 2 Cl -0.001485 16.782564 -0.011069 0.000000 -0.000000 -0.000000 3 Cl 0.280248 -0.011069 16.630072 -0.000000 0.000001 -0.000000 4 Cl 0.001821 0.000000 -0.000000 16.507054 0.407983 -0.051593 5 C -0.000181 -0.000000 0.000001 0.407983 4.765350 0.848785 6 N -0.000035 -0.000000 -0.000000 -0.051593 0.848785 6.316441 7 C -0.000006 0.000004 0.000000 0.005092 -0.001486 -0.001155 8 C -0.000095 0.000004 -0.000000 -0.006261 0.004300 -0.003268 9 C 0.000139 -0.000029 -0.000097 0.001458 0.000719 -0.001373 10 C 0.000505 0.000647 -0.000431 -0.000328 -0.001212 -0.000109 11 C 0.000557 -0.007466 0.000097 0.001191 0.000180 0.000057 12 C -0.000037 0.000038 0.000009 -0.003583 -0.000299 0.000054 13 H 0.000000 0.000000 -0.000000 0.000130 0.000085 0.000007 14 H -0.000002 -0.000000 0.000000 -0.000098 -0.000821 0.002407 15 H 0.000046 -0.000001 -0.000002 -0.000197 0.000517 0.000517 16 H 0.000307 0.001117 0.000547 -0.000017 -0.000041 -0.000006 17 H 0.000148 0.007109 0.000158 -0.000070 -0.000001 0.000001 18 H -0.000004 0.000010 -0.000000 -0.000204 0.000004 0.000001 19 Al 0.015064 0.477658 0.270663 -0.000016 0.000001 -0.000000 20 Cl 0.266556 -0.012067 -0.039714 -0.000283 -0.000023 -0.000001 21 Cl -0.000862 -0.013927 -0.015181 0.000000 0.000000 0.000000 22 Cl 0.479276 0.000005 -0.012258 -0.001948 0.002071 -0.000136 23 Cl 0.491005 -0.000005 -0.013204 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000006 -0.000095 0.000139 0.000505 0.000557 -0.000037 2 Cl 0.000004 0.000004 -0.000029 0.000647 -0.007466 0.000038 3 Cl 0.000000 -0.000000 -0.000097 -0.000431 0.000097 0.000009 4 Cl 0.005092 -0.006261 0.001458 -0.000328 0.001191 -0.003583 5 C -0.001486 0.004300 0.000719 -0.001212 0.000180 -0.000299 6 N -0.001155 -0.003268 -0.001373 -0.000109 0.000057 0.000054 7 C 4.953383 0.434422 -0.053376 -0.032684 -0.042627 0.468340 8 C 0.434422 5.071681 0.421201 -0.020428 -0.050900 -0.029281 9 C -0.053376 0.421201 4.968652 0.440425 -0.038510 -0.025403 10 C -0.032684 -0.020428 0.440425 5.033616 0.418531 -0.029157 11 C -0.042627 -0.050900 -0.038510 0.418531 4.996468 0.471058 12 C 0.468340 -0.029281 -0.025403 -0.029157 0.471058 4.928156 13 H 0.444040 -0.040085 0.007255 -0.002540 0.008386 -0.038569 14 H -0.039267 0.451031 -0.043929 0.008313 -0.003099 0.007773 15 H 0.007985 -0.039938 0.447887 -0.043077 0.008809 -0.002952 16 H -0.001919 0.006569 -0.035059 0.439086 -0.036978 0.006478 17 H 0.004954 -0.001437 0.003390 -0.046795 0.427043 -0.019153 18 H -0.035364 0.006830 -0.001962 0.007083 -0.034853 0.438554 19 Al -0.000019 0.000017 -0.000176 0.000624 0.000033 0.000237 20 Cl -0.000155 0.000092 -0.000372 0.000555 -0.002642 0.001074 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000000 0.000000 22 Cl 0.000140 -0.000963 -0.000693 -0.003060 0.000434 -0.000114 23 Cl 0.000000 -0.000000 0.000003 -0.000021 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000046 0.000307 0.000148 -0.000004 2 Cl 0.000000 -0.000000 -0.000001 0.001117 0.007109 0.000010 3 Cl -0.000000 0.000000 -0.000002 0.000547 0.000158 -0.000000 4 Cl 0.000130 -0.000098 -0.000197 -0.000017 -0.000070 -0.000204 5 C 0.000085 -0.000821 0.000517 -0.000041 -0.000001 0.000004 6 N 0.000007 0.002407 0.000517 -0.000006 0.000001 0.000001 7 C 0.444040 -0.039267 0.007985 -0.001919 0.004954 -0.035364 8 C -0.040085 0.451031 -0.039938 0.006569 -0.001437 0.006830 9 C 0.007255 -0.043929 0.447887 -0.035059 0.003390 -0.001962 10 C -0.002540 0.008313 -0.043077 0.439086 -0.046795 0.007083 11 C 0.008386 -0.003099 0.008809 -0.036978 0.427043 -0.034853 12 C -0.038569 0.007773 -0.002952 0.006478 -0.019153 0.438554 13 H 0.488780 -0.004186 -0.000120 0.000035 -0.000191 -0.004082 14 H -0.004186 0.482418 -0.004197 -0.000116 0.000040 -0.000124 15 H -0.000120 -0.004197 0.488719 -0.004008 -0.000097 0.000028 16 H 0.000035 -0.000116 -0.004008 0.490340 -0.004560 -0.000114 17 H -0.000191 0.000040 -0.000097 -0.004560 0.483700 -0.003505 18 H -0.004082 -0.000124 0.000028 -0.000114 -0.003505 0.486974 19 Al 0.000000 0.000000 -0.000009 0.000501 -0.000500 0.000006 20 Cl -0.000001 0.000000 0.000001 -0.000285 0.000233 0.000001 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000002 -0.000000 22 Cl 0.000000 -0.000014 0.001419 0.001501 0.000022 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000006 0.000001 -0.000000 19 20 21 22 23 1 Al 0.015064 0.266556 -0.000862 0.479276 0.491005 2 Cl 0.477658 -0.012067 -0.013927 0.000005 -0.000005 3 Cl 0.270663 -0.039714 -0.015181 -0.012258 -0.013204 4 Cl -0.000016 -0.000283 0.000000 -0.001948 -0.000010 5 C 0.000001 -0.000023 0.000000 0.002071 -0.000003 6 N -0.000000 -0.000001 0.000000 -0.000136 0.000000 7 C -0.000019 -0.000155 0.000000 0.000140 0.000000 8 C 0.000017 0.000092 0.000000 -0.000963 -0.000000 9 C -0.000176 -0.000372 -0.000000 -0.000693 0.000003 10 C 0.000624 0.000555 -0.000004 -0.003060 -0.000021 11 C 0.000033 -0.002642 -0.000000 0.000434 0.000008 12 C 0.000237 0.001074 0.000000 -0.000114 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000000 15 H -0.000009 0.000001 -0.000000 0.001419 0.000000 16 H 0.000501 -0.000285 -0.000003 0.001501 -0.000006 17 H -0.000500 0.000233 -0.000002 0.000022 0.000001 18 H 0.000006 0.000001 -0.000000 -0.000001 -0.000000 19 Al 10.927926 0.277911 0.486871 -0.001551 -0.001133 20 Cl 0.277911 16.644550 -0.012935 -0.010857 -0.015460 21 Cl 0.486871 -0.012935 16.779278 -0.000006 -0.000102 22 Cl -0.001551 -0.010857 -0.000006 16.786422 -0.014135 23 Cl -0.001133 -0.015460 -0.000102 -0.014135 16.771722 Mulliken charges: 1 1 Al 0.539236 2 Cl -0.223106 3 Cl -0.089839 4 Cl 0.139880 5 C -0.025929 6 N -0.110594 7 C -0.110302 8 C -0.203492 9 C -0.090152 10 C -0.169538 11 C -0.115777 12 C -0.173223 13 H 0.141057 14 H 0.143870 15 H 0.138670 16 H 0.136630 17 H 0.149513 18 H 0.140723 19 Al 0.545893 20 Cl -0.096178 21 Cl -0.223127 22 Cl -0.225557 23 Cl -0.218660 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.539236 2 Cl -0.223106 3 Cl -0.089839 4 Cl 0.139880 5 C -0.025929 6 N -0.110594 7 C 0.030755 8 C -0.059622 9 C 0.048518 10 C -0.032909 11 C 0.033736 12 C -0.032499 19 Al 0.545893 20 Cl -0.096178 21 Cl -0.223127 22 Cl -0.225557 23 Cl -0.218660 Electronic spatial extent (au): = 9565.4273 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4092 Y= 1.6151 Z= 1.9757 Tot= 3.5094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1111 YY= -174.9871 ZZ= -150.3200 XY= -9.1458 XZ= -15.1675 YZ= 1.0729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9717 YY= -3.8477 ZZ= 20.8195 XY= -9.1458 XZ= -15.1675 YZ= 1.0729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.1794 YYY= -6.5297 ZZZ= 11.7608 XYY= 24.9871 XXY= 57.3206 XXZ= 13.6098 XZZ= 3.5372 YZZ= -7.3884 YYZ= 24.8130 XYZ= -0.5685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8993.1822 YYYY= -3702.4489 ZZZZ= -1136.1425 XXXY= -400.8272 XXXZ= -248.9215 YYYX= 15.2297 YYYZ= 38.5298 ZZZX= -55.0487 ZZZY= 8.0783 XXYY= -2177.9373 XXZZ= -1483.9886 YYZZ= -774.1519 XXYZ= 6.3203 YYXZ= -90.0065 ZZXY= 19.3177 N-N= 2.415608701249D+03 E-N=-1.440360496575D+04 KE= 4.024791243328D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25405 LenP2D= 55627. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003812182 -0.000976398 -0.000202560 2 17 -0.000285255 0.001890547 0.000490762 3 17 -0.000701933 -0.000477307 -0.000450887 4 17 -0.008662896 -0.000950573 0.003513925 5 6 0.025447004 0.001854957 -0.010380571 6 7 -0.016984010 -0.000836261 0.006865479 7 6 -0.001238443 0.000165296 -0.000696982 8 6 -0.000839006 0.000183993 -0.000459068 9 6 -0.000859826 -0.001074054 0.001008043 10 6 0.001109576 -0.000153227 0.000855808 11 6 0.000866702 -0.000320493 0.000836256 12 6 0.000703318 0.001081131 -0.001023755 13 1 -0.001023369 0.000735857 -0.001461030 14 1 -0.001572551 -0.000210479 -0.000354964 15 1 -0.000429736 -0.000648304 0.000757675 16 1 0.000817671 -0.000573798 0.001309245 17 1 0.001655832 0.000305303 0.000437270 18 1 0.000408959 0.000760463 -0.000804316 19 13 0.000297639 -0.001107710 -0.001620026 20 17 -0.000483256 -0.000692621 -0.000166706 21 17 0.000625127 -0.000663743 0.000795727 22 17 -0.001696520 -0.000334824 0.000571740 23 17 -0.000967208 0.002042247 0.000178934 ------------------------------------------------------------------- Cartesian Forces: Max 0.025447004 RMS 0.004247959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 64 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 64 63 DE= 4.83D-06 DEPred=-6.85D-04 R=-7.05D-03 Trust test=-7.05D-03 RLast= 4.51D-01 DXMaxT set to 3.41D-01 ITU= -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 ITU= -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 ITU= 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 1 ITU= 0 -1 1 0 Eigenvalues --- -0.00005 0.00093 0.00098 0.00122 0.00158 Eigenvalues --- 0.00220 0.00270 0.00350 0.00478 0.00823 Eigenvalues --- 0.01247 0.01585 0.01588 0.02113 0.02398 Eigenvalues --- 0.02906 0.03161 0.03251 0.03384 0.04593 Eigenvalues --- 0.05634 0.06294 0.06714 0.06783 0.06794 Eigenvalues --- 0.07050 0.07087 0.07105 0.07657 0.09453 Eigenvalues --- 0.09518 0.09553 0.10628 0.11047 0.12697 Eigenvalues --- 0.12759 0.16709 0.18242 0.20359 0.25648 Eigenvalues --- 0.26934 0.29747 0.29762 0.31062 0.33949 Eigenvalues --- 0.42353 0.43396 0.43552 0.58934 0.60490 Eigenvalues --- 0.64006 0.66101 0.67263 0.67312 0.76399 Eigenvalues --- 0.99210 1.07742 1.21589 1.21696 1.46730 Eigenvalues --- 1.57559 1.57615 2.92650 RFO step: Lambda=-6.90546773D-04 EMin=-4.73292090D-05 Quartic linear search produced a step of -0.50740. Maximum step size ( 0.341) exceeded in Quadratic search. -- Step size scaled by 0.467 B after Tr= -0.003804 0.006860 -0.000133 Rot= 0.999999 -0.000656 0.001275 0.000716 Ang= -0.18 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.78420 0.00381 0.00224 0.02461 0.03333 -3.75087 Y1 5.42661 -0.00098 -0.02863 0.00326 -0.01182 5.41479 Z1 -1.02332 -0.00020 0.00384 0.02054 0.02177 -1.00155 X2 -7.13974 -0.00029 -0.05457 -0.00409 -0.06045 -7.20019 Y2 -2.80372 0.00189 -0.01584 0.02800 0.03242 -2.77130 Z2 -2.35111 0.00049 0.02620 -0.01929 -0.01523 -2.36634 X3 -6.03749 -0.00070 -0.01020 0.01443 0.01628 -6.02121 Y3 3.66169 -0.00048 -0.03555 0.02167 0.00707 3.66876 Z3 -4.18000 -0.00045 0.00210 0.01627 0.00768 -4.17233 X4 2.55068 -0.00866 0.01743 -0.03181 -0.02602 2.52466 Y4 2.53487 -0.00095 0.04059 -0.03931 -0.00138 2.53349 Z4 4.41200 0.00351 0.06234 0.01532 0.08730 4.49930 X5 5.36650 0.02545 0.04487 -0.03779 -0.00111 5.36539 Y5 3.07014 0.00185 -0.04482 0.02582 -0.02432 3.04582 Z5 3.41301 -0.01038 0.03010 -0.02297 0.02469 3.43771 X6 7.40025 -0.01698 0.04004 -0.07094 -0.03669 7.36356 Y6 3.39065 -0.00084 -0.05759 0.11408 0.04925 3.43990 Z6 2.67071 0.00687 0.04341 -0.01743 0.04916 2.71987 X7 3.97986 -0.00124 -0.01810 0.06141 0.02916 4.00902 Y7 -4.05682 0.00017 0.03533 -0.01932 0.01477 -4.04205 Z7 1.80209 -0.00070 0.00310 -0.02008 -0.01218 1.78991 X8 5.16017 -0.00084 -0.00892 0.01794 0.00158 5.16175 Y8 -2.44627 0.00018 0.02577 -0.00164 0.02351 -2.42276 Z8 0.09413 -0.00046 0.00630 -0.03831 -0.02215 0.07198 X9 3.76148 -0.00086 0.00636 -0.02499 -0.01962 3.74186 Y9 -1.28877 -0.00107 0.00662 -0.01433 -0.00380 -1.29257 Z9 -1.80809 0.00101 -0.01138 -0.01668 -0.02035 -1.82844 X10 1.18162 0.00111 0.01327 -0.02472 -0.01268 1.16894 Y10 -1.75382 -0.00015 -0.00448 -0.04179 -0.03843 -1.79226 Z10 -2.01277 0.00086 -0.03297 0.02510 -0.00738 -2.02015 X11 0.00310 0.00087 0.00516 0.01790 0.01513 0.01823 Y11 -3.37297 -0.00032 0.00365 -0.05710 -0.04622 -3.41919 Z11 -0.31219 0.00084 -0.03682 0.04504 0.00365 -0.30854 X12 1.39982 0.00070 -0.01093 0.06151 0.03619 1.43601 Y12 -4.52130 0.00108 0.02429 -0.04648 -0.01950 -4.54080 Z12 1.59756 -0.00102 -0.01843 0.02193 0.00108 1.59864 X13 5.06881 -0.00102 -0.03074 0.09567 0.04574 5.11455 Y13 -4.94659 0.00074 0.05117 -0.01266 0.03373 -4.91286 Z13 3.29392 -0.00146 0.01737 -0.03855 -0.01469 3.27923 X14 7.16870 -0.00157 -0.01439 0.01821 -0.00345 7.16525 Y14 -2.07756 -0.00021 0.03398 0.02002 0.05032 -2.02724 Z14 0.25849 -0.00035 0.02269 -0.07068 -0.03250 0.22599 X15 4.68075 -0.00043 0.01297 -0.05880 -0.04160 4.63915 Y15 -0.02174 -0.00065 0.00041 -0.00202 0.00276 -0.01897 Z15 -3.12849 0.00076 -0.00844 -0.03249 -0.02926 -3.15776 X16 0.08918 0.00082 0.02515 -0.05887 -0.02992 0.05926 Y16 -0.85207 -0.00057 -0.01948 -0.05124 -0.05935 -0.91142 Z16 -3.49432 0.00131 -0.04682 0.04182 -0.00619 -3.50051 X17 -2.00622 0.00166 0.01078 0.01701 0.01969 -1.98653 Y17 -3.73866 0.00031 -0.00554 -0.07681 -0.07206 -3.81072 Z17 -0.47778 0.00044 -0.05343 0.07875 0.01512 -0.46266 X18 0.47849 0.00041 -0.01796 0.09591 0.05834 0.53683 Y18 -5.77814 0.00076 0.03147 -0.06082 -0.02713 -5.80528 Z18 2.92667 -0.00080 -0.02110 0.03670 0.00924 2.93591 X19 -7.70932 0.00030 -0.01503 -0.01226 -0.02640 -7.73572 Y19 0.95869 -0.00111 -0.01643 0.02344 0.02664 0.98532 Z19 -1.28906 -0.00162 0.02399 -0.02117 -0.01576 -1.30482 X20 -4.83399 -0.00048 0.02087 -0.05794 -0.04189 -4.87588 Y20 2.21446 -0.00069 -0.03566 0.01744 -0.00653 2.20793 Z20 1.62259 -0.00017 -0.00525 0.02028 0.00535 1.62794 X21 -11.33100 0.00063 -0.00091 -0.01000 -0.01053 -11.34152 Y21 2.23511 -0.00066 0.02908 0.00823 0.06087 2.29598 Z21 -0.37384 0.00080 0.04738 -0.02665 -0.00533 -0.37917 X22 0.06255 -0.00170 -0.01105 0.02107 0.01881 0.08136 Y22 5.45496 -0.00033 -0.02165 -0.03271 -0.04511 5.40985 Z22 -1.92366 0.00057 -0.01332 0.02405 0.01789 -1.90577 X23 -5.51001 -0.00097 -0.00632 0.03427 0.03610 -5.47391 Y23 8.71124 0.00204 0.00331 0.03663 0.05434 8.76559 Z23 0.28347 0.00018 -0.04085 -0.01847 -0.06193 0.22154 Item Value Threshold Converged? Maximum Force 0.025447 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.087304 0.001800 NO RMS Displacement 0.032709 0.001200 NO Predicted change in Energy=-1.019056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.984874 2.865384 -0.529996 2 17 0 -3.810177 -1.466511 -1.252212 3 17 0 -3.186287 1.941424 -2.207901 4 17 0 1.335995 1.340663 2.380928 5 6 0 2.839242 1.611779 1.819156 6 7 0 3.896626 1.820315 1.439293 7 6 0 2.121482 -2.138961 0.947180 8 6 0 2.731479 -1.282069 0.038093 9 6 0 1.980108 -0.683998 -0.967570 10 6 0 0.618579 -0.948421 -1.069016 11 6 0 0.009647 -1.809359 -0.163272 12 6 0 0.759905 -2.402886 0.845961 13 1 0 2.706504 -2.599773 1.735293 14 1 0 3.791686 -1.072769 0.119589 15 1 0 2.454931 -0.010041 -1.671013 16 1 0 0.031361 -0.482302 -1.852391 17 1 0 -1.051227 -2.016547 -0.244827 18 1 0 0.284078 -3.072020 1.553619 19 13 0 -4.093566 0.521411 -0.690480 20 17 0 -2.580204 1.168385 0.861469 21 17 0 -6.001676 1.214982 -0.200649 22 17 0 0.043054 2.862769 -1.008489 23 17 0 -2.896666 4.638549 0.117234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.755906 0.000000 3 Cl 2.261076 3.593967 0.000000 4 Cl 4.671875 6.896594 6.470649 0.000000 5 C 5.510185 7.945058 7.254850 1.627527 0.000000 6 N 6.289857 8.800127 7.967706 2.770121 1.142735 7 C 6.639855 6.361925 7.401114 3.844529 3.917087 8 C 6.306194 6.670245 7.103193 3.783514 3.399729 9 C 5.339538 5.849850 5.926457 3.965674 3.711407 10 C 4.649045 4.462718 4.911747 4.201987 4.452809 11 C 5.095667 3.986777 5.335060 4.260843 4.862182 12 C 6.097684 5.115152 6.616006 4.086828 4.624747 13 H 7.550398 7.257865 8.419990 4.221631 4.214478 14 H 7.021372 7.734675 7.949508 4.119311 3.316998 15 H 5.411271 6.445795 5.993313 4.415273 3.867722 16 H 4.125644 4.010773 4.044019 4.790225 5.074409 17 H 4.978581 2.988172 4.906900 4.885107 5.706183 18 H 6.688973 5.216634 7.164292 4.611154 5.342036 19 Al 3.156984 2.085111 2.267633 6.291649 7.453254 20 Cl 2.273851 3.594880 3.222726 4.204170 5.521246 21 Cl 4.355111 3.619235 3.533156 7.779572 9.077383 22 Cl 2.083616 5.800815 3.565965 3.934037 4.168839 23 Cl 2.096278 6.323103 3.572760 5.823726 6.705111 6 7 8 9 10 6 N 0.000000 7 C 4.366827 0.000000 8 C 3.598016 1.390252 0.000000 9 C 3.967066 2.408978 1.390542 0.000000 10 C 4.970222 2.782292 2.408601 1.390674 0.000000 11 C 5.554400 2.408649 2.779740 2.407499 1.390102 12 C 5.294005 1.390608 2.407486 2.780713 2.408854 13 H 4.587067 1.084306 2.148827 3.391654 3.866593 14 H 3.181598 2.147384 1.083737 2.148225 3.390701 15 H 3.886218 3.390933 2.148389 1.083746 2.148289 16 H 5.574720 3.866617 3.391784 2.149699 1.084329 17 H 6.483750 3.391452 3.863724 3.389253 2.146725 18 H 6.082641 2.148120 3.389766 3.864655 3.391132 19 Al 8.370558 6.956028 7.096802 6.198330 4.950555 20 Cl 6.535153 5.749064 5.907339 5.251014 4.294165 21 Cl 10.051478 8.862964 9.086268 8.240338 7.018699 22 Cl 4.682773 5.758629 5.050014 4.041461 3.854875 23 Cl 7.472556 8.473798 8.169211 7.299947 6.706591 11 12 13 14 15 11 C 0.000000 12 C 1.390580 0.000000 13 H 3.391510 2.149168 0.000000 14 H 3.863470 3.389473 2.473836 0.000000 15 H 3.389726 3.864450 4.286364 2.474380 0.000000 16 H 2.148180 3.391243 4.950914 4.286887 2.475807 17 H 1.083988 2.149250 4.287373 4.947456 4.284065 18 H 2.148799 1.083942 2.474706 4.284479 4.948390 19 Al 4.748346 5.870975 7.865565 8.085470 6.642793 20 Cl 4.077300 4.889842 6.550715 6.795156 5.758015 21 Cl 6.729341 7.739725 9.702197 10.062122 8.670458 22 Cl 4.748082 5.628498 6.667958 5.550969 3.809084 23 Cl 7.078195 7.967645 9.295533 8.795067 7.310732 16 17 18 19 20 16 H 0.000000 17 H 2.471875 0.000000 18 H 4.286189 2.476181 0.000000 19 Al 4.401420 3.986936 6.092002 0.000000 20 Cl 4.112187 3.702088 5.163741 2.262164 0.000000 21 Cl 6.481247 5.911994 7.808108 2.088507 3.582839 22 Cl 3.449899 5.058493 6.468710 4.763897 3.639940 23 Cl 6.218993 6.915709 8.463640 4.363003 3.563154 21 22 23 21 Cl 0.000000 22 Cl 6.317164 0.000000 23 Cl 4.632811 3.614222 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.142159 -1.606771 -0.432968 2 17 0 2.030586 3.060239 -0.213056 3 17 0 2.453466 -0.212523 -1.636715 4 17 0 -3.025455 -1.245468 1.647145 5 6 0 -4.251682 -1.719476 0.687705 6 7 0 -5.113637 -2.072528 0.025714 7 6 0 -4.239819 2.188151 0.415891 8 6 0 -4.405768 1.379184 -0.702517 9 6 0 -3.323372 1.106578 -1.531800 10 6 0 -2.075040 1.649149 -1.246745 11 6 0 -1.910256 2.462338 -0.131419 12 6 0 -2.991379 2.730214 0.701125 13 1 0 -5.082641 2.394918 1.065981 14 1 0 -5.377625 0.953015 -0.922426 15 1 0 -3.451913 0.469499 -2.399045 16 1 0 -1.230017 1.436946 -1.892249 17 1 0 -0.937266 2.886606 0.088395 18 1 0 -2.861754 3.362170 1.572193 19 13 0 2.628091 1.105757 0.200076 20 17 0 0.987288 -0.062959 1.229277 21 17 0 4.476993 0.738137 1.099117 22 17 0 -0.662451 -1.933299 -1.422016 23 17 0 2.263532 -3.241723 0.248089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2715937 0.1360717 0.1078606 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2412.3981169744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2412.3799044410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25381 LenP2D= 55552. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.52D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.002308 -0.001029 -0.003592 Ang= 0.50 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001991 -0.000188 0.000777 Ang= -0.25 deg. 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. Inv3: Mode=1 IEnd= 23907987. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2823. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 2801 2486. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 2823. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2803 1386. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90704133 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77397-101.74646-101.74477-101.69414-101.69327 Alpha occ. eigenvalues -- -101.69178-101.69127 -56.26697 -56.26649 -14.45895 Alpha occ. eigenvalues -- -10.38800 -10.29103 -10.29085 -10.29064 -10.29025 Alpha occ. eigenvalues -- -10.28997 -10.28966 -9.65765 -9.63396 -9.63243 Alpha occ. eigenvalues -- -9.58158 -9.58067 -9.57924 -9.57862 -7.40536 Alpha occ. eigenvalues -- -7.39484 -7.39483 -7.37584 -7.37518 -7.37427 Alpha occ. eigenvalues -- -7.37367 -7.37238 -7.37085 -7.32461 -7.32372 Alpha occ. eigenvalues -- -7.32226 -7.32166 -7.32093 -7.32078 -7.32003 Alpha occ. eigenvalues -- -7.31984 -7.31858 -7.31846 -7.31797 -7.31784 Alpha occ. eigenvalues -- -4.33363 -4.33333 -2.87441 -2.87410 -2.87308 Alpha occ. eigenvalues -- -2.87279 -2.87141 -2.87110 -1.06559 -1.00593 Alpha occ. eigenvalues -- -0.99103 -0.96588 -0.96151 -0.92765 -0.92430 Alpha occ. eigenvalues -- -0.91682 -0.91562 -0.84919 -0.84904 -0.69939 Alpha occ. eigenvalues -- -0.69912 -0.65997 -0.61832 -0.58281 -0.58227 Alpha occ. eigenvalues -- -0.54982 -0.53760 -0.53062 -0.52971 -0.52706 Alpha occ. eigenvalues -- -0.51192 -0.50905 -0.50707 -0.50666 -0.48890 Alpha occ. eigenvalues -- -0.48445 -0.47955 -0.47478 -0.46712 -0.46368 Alpha occ. eigenvalues -- -0.45305 -0.43626 -0.43516 -0.43140 -0.42700 Alpha occ. eigenvalues -- -0.42638 -0.42406 -0.42307 -0.41810 -0.41777 Alpha occ. eigenvalues -- -0.41485 -0.41312 -0.41191 -0.33648 -0.33641 Alpha virt. eigenvalues -- 0.03712 0.05065 0.05106 0.05573 0.06072 Alpha virt. eigenvalues -- 0.07140 0.08260 0.08480 0.09156 0.09972 Alpha virt. eigenvalues -- 0.10561 0.11742 0.12550 0.12725 0.14076 Alpha virt. eigenvalues -- 0.15661 0.16104 0.16433 0.17407 0.17780 Alpha virt. eigenvalues -- 0.18395 0.18952 0.19498 0.19873 0.20298 Alpha virt. eigenvalues -- 0.21015 0.21587 0.22067 0.22893 0.23969 Alpha virt. eigenvalues -- 0.24190 0.25032 0.25570 0.25924 0.26936 Alpha virt. eigenvalues -- 0.27265 0.28182 0.28835 0.29097 0.29421 Alpha virt. eigenvalues -- 0.29589 0.30269 0.30403 0.30882 0.30954 Alpha virt. eigenvalues -- 0.31263 0.32067 0.32792 0.33516 0.34182 Alpha virt. eigenvalues -- 0.34480 0.35260 0.36128 0.36642 0.37022 Alpha virt. eigenvalues -- 0.37672 0.38758 0.39056 0.39197 0.40140 Alpha virt. eigenvalues -- 0.40340 0.41019 0.41134 0.41351 0.41485 Alpha virt. eigenvalues -- 0.41891 0.42239 0.42490 0.43341 0.43445 Alpha virt. eigenvalues -- 0.43699 0.44606 0.46219 0.46382 0.47449 Alpha virt. eigenvalues -- 0.47797 0.47966 0.48119 0.48912 0.49797 Alpha virt. eigenvalues -- 0.49903 0.50380 0.50845 0.51340 0.51673 Alpha virt. eigenvalues -- 0.52153 0.52512 0.52761 0.53048 0.53940 Alpha virt. eigenvalues -- 0.54228 0.54698 0.55462 0.55668 0.56489 Alpha virt. eigenvalues -- 0.56944 0.57047 0.57566 0.57735 0.58169 Alpha virt. eigenvalues -- 0.58732 0.59897 0.60151 0.60264 0.60740 Alpha virt. eigenvalues -- 0.61165 0.61991 0.63107 0.63382 0.63677 Alpha virt. eigenvalues -- 0.64440 0.64941 0.65891 0.66041 0.66199 Alpha virt. eigenvalues -- 0.66483 0.66815 0.67870 0.68747 0.69268 Alpha virt. eigenvalues -- 0.70397 0.71083 0.71733 0.72500 0.73743 Alpha virt. eigenvalues -- 0.74036 0.74955 0.75125 0.75690 0.76186 Alpha virt. eigenvalues -- 0.76780 0.77547 0.78470 0.78745 0.80584 Alpha virt. eigenvalues -- 0.80699 0.81817 0.82255 0.83092 0.83786 Alpha virt. eigenvalues -- 0.84041 0.84182 0.85344 0.85616 0.86284 Alpha virt. eigenvalues -- 0.87235 0.87381 0.88064 0.88316 0.89154 Alpha virt. eigenvalues -- 0.89803 0.90680 0.92916 0.94599 0.95434 Alpha virt. eigenvalues -- 0.96988 0.97737 0.99982 1.00712 1.01914 Alpha virt. eigenvalues -- 1.04437 1.05287 1.05808 1.06949 1.07328 Alpha virt. eigenvalues -- 1.07749 1.07996 1.08796 1.09598 1.10837 Alpha virt. eigenvalues -- 1.11022 1.11407 1.11634 1.12299 1.13002 Alpha virt. eigenvalues -- 1.13206 1.14508 1.14870 1.15180 1.15846 Alpha virt. eigenvalues -- 1.16103 1.17114 1.17626 1.17969 1.18366 Alpha virt. eigenvalues -- 1.18796 1.19263 1.19793 1.20194 1.21109 Alpha virt. eigenvalues -- 1.21575 1.22016 1.24726 1.25430 1.26488 Alpha virt. eigenvalues -- 1.26710 1.28190 1.29037 1.30079 1.30936 Alpha virt. eigenvalues -- 1.32740 1.33484 1.34169 1.34224 1.35478 Alpha virt. eigenvalues -- 1.37383 1.38258 1.38903 1.41002 1.43057 Alpha virt. eigenvalues -- 1.43399 1.44783 1.45566 1.46551 1.47867 Alpha virt. eigenvalues -- 1.51243 1.54772 1.55343 1.58062 1.58702 Alpha virt. eigenvalues -- 1.60449 1.61425 1.64239 1.66603 1.67315 Alpha virt. eigenvalues -- 1.68376 1.69525 1.69719 1.71446 1.73124 Alpha virt. eigenvalues -- 1.76614 1.77361 1.80478 1.81860 1.82013 Alpha virt. eigenvalues -- 1.82301 1.82835 1.83172 1.83756 1.83968 Alpha virt. eigenvalues -- 1.84702 1.85461 1.86033 1.86273 1.86562 Alpha virt. eigenvalues -- 1.86934 1.87694 1.88204 1.88420 1.89017 Alpha virt. eigenvalues -- 1.89833 1.89961 1.90095 1.90684 1.91044 Alpha virt. eigenvalues -- 1.92079 1.94823 1.95155 1.95579 1.95794 Alpha virt. eigenvalues -- 1.96722 1.97460 1.97804 1.98639 1.98787 Alpha virt. eigenvalues -- 1.99706 2.00503 2.00812 2.01483 2.01658 Alpha virt. eigenvalues -- 2.02274 2.02677 2.04141 2.05331 2.05814 Alpha virt. eigenvalues -- 2.06097 2.06485 2.08228 2.09508 2.10184 Alpha virt. eigenvalues -- 2.10380 2.10536 2.11205 2.12058 2.12445 Alpha virt. eigenvalues -- 2.12813 2.12917 2.13391 2.13571 2.13719 Alpha virt. eigenvalues -- 2.14215 2.14340 2.14473 2.15143 2.15606 Alpha virt. eigenvalues -- 2.16456 2.16483 2.16810 2.17048 2.17114 Alpha virt. eigenvalues -- 2.17648 2.17782 2.18154 2.19212 2.20153 Alpha virt. eigenvalues -- 2.22764 2.25121 2.25599 2.25634 2.26324 Alpha virt. eigenvalues -- 2.27140 2.27830 2.28607 2.30135 2.30937 Alpha virt. eigenvalues -- 2.31437 2.31833 2.32612 2.32787 2.33827 Alpha virt. eigenvalues -- 2.34075 2.34366 2.34860 2.35306 2.35546 Alpha virt. eigenvalues -- 2.35899 2.36803 2.36837 2.37341 2.37442 Alpha virt. eigenvalues -- 2.38035 2.38159 2.38793 2.39201 2.40033 Alpha virt. eigenvalues -- 2.40845 2.41642 2.41993 2.43256 2.44891 Alpha virt. eigenvalues -- 2.45353 2.45728 2.46138 2.47114 2.47949 Alpha virt. eigenvalues -- 2.48529 2.49125 2.50408 2.51445 2.53680 Alpha virt. eigenvalues -- 2.54130 2.54814 2.55529 2.57323 2.59033 Alpha virt. eigenvalues -- 2.60332 2.60961 2.61416 2.66629 2.68049 Alpha virt. eigenvalues -- 2.69434 2.70319 2.70918 2.71379 2.72343 Alpha virt. eigenvalues -- 2.72979 2.73819 2.74543 2.77662 2.78267 Alpha virt. eigenvalues -- 2.78360 2.81503 2.83158 2.83916 2.84881 Alpha virt. eigenvalues -- 2.85224 2.85615 2.86198 2.86602 2.90720 Alpha virt. eigenvalues -- 2.91063 2.91255 2.91921 2.97380 2.97695 Alpha virt. eigenvalues -- 2.98046 2.98721 2.99788 3.00248 3.00974 Alpha virt. eigenvalues -- 3.04131 3.06411 3.06548 3.09209 3.11716 Alpha virt. eigenvalues -- 3.12950 3.13388 3.13556 3.14464 3.14537 Alpha virt. eigenvalues -- 3.14954 3.15685 3.16568 3.20975 3.21586 Alpha virt. eigenvalues -- 3.23130 3.23277 3.24542 3.26722 3.27257 Alpha virt. eigenvalues -- 3.29614 3.31620 3.31886 3.32349 3.34949 Alpha virt. eigenvalues -- 3.35710 3.39222 3.39682 3.39855 3.39977 Alpha virt. eigenvalues -- 3.40515 3.41030 3.42368 3.43866 3.49309 Alpha virt. eigenvalues -- 3.49636 3.49869 3.50314 3.53068 3.59138 Alpha virt. eigenvalues -- 3.59328 3.62955 3.64057 3.64852 3.67881 Alpha virt. eigenvalues -- 3.69147 3.71435 3.72409 3.77142 3.84263 Alpha virt. eigenvalues -- 3.84870 3.85352 3.85902 3.86140 3.86232 Alpha virt. eigenvalues -- 3.86560 3.88550 3.89385 3.90362 3.90998 Alpha virt. eigenvalues -- 3.91934 3.92193 3.92948 3.94349 3.94900 Alpha virt. eigenvalues -- 3.96296 3.96933 3.97854 4.00303 4.00805 Alpha virt. eigenvalues -- 4.02363 4.03907 4.04108 4.06943 4.07283 Alpha virt. eigenvalues -- 4.15524 4.18441 4.18807 4.23403 4.24218 Alpha virt. eigenvalues -- 4.24490 4.29966 4.31824 4.32276 4.32891 Alpha virt. eigenvalues -- 4.35469 4.35829 4.40014 4.40368 4.40639 Alpha virt. eigenvalues -- 4.40855 4.41452 4.51014 4.56311 4.56892 Alpha virt. eigenvalues -- 4.57101 4.57745 4.63819 4.67905 4.68477 Alpha virt. eigenvalues -- 4.69856 4.73953 4.74405 4.75180 4.76081 Alpha virt. eigenvalues -- 4.80314 4.84373 4.84855 4.85590 4.86574 Alpha virt. eigenvalues -- 4.86612 4.90419 4.95906 5.07346 5.07656 Alpha virt. eigenvalues -- 5.11622 5.13394 5.14621 5.21788 5.22331 Alpha virt. eigenvalues -- 5.29737 5.30503 5.31800 5.43686 5.44441 Alpha virt. eigenvalues -- 5.52649 5.52941 5.55210 5.63256 5.63595 Alpha virt. eigenvalues -- 5.66480 5.68301 5.68646 5.86651 5.86920 Alpha virt. eigenvalues -- 5.91404 5.97865 6.25434 6.25733 6.31667 Alpha virt. eigenvalues -- 6.88911 7.79890 7.86279 8.07966 8.09300 Alpha virt. eigenvalues -- 8.13258 8.13708 8.13936 8.14612 8.14856 Alpha virt. eigenvalues -- 8.16180 8.16762 8.17328 8.17782 8.18552 Alpha virt. eigenvalues -- 8.19010 8.19778 8.20287 8.21129 8.22252 Alpha virt. eigenvalues -- 8.22715 8.24163 8.25034 8.25401 8.27614 Alpha virt. eigenvalues -- 8.28740 8.29796 8.30241 8.30324 8.30626 Alpha virt. eigenvalues -- 8.32265 8.32590 8.34031 8.35282 8.35535 Alpha virt. eigenvalues -- 8.36024 8.45058 8.49629 9.43166 9.46612 Alpha virt. eigenvalues -- 9.49036 9.54255 9.55594 9.61133 10.80288 Alpha virt. eigenvalues -- 10.82359 10.83855 10.84480 10.85583 10.86333 Alpha virt. eigenvalues -- 10.87280 10.87549 10.89224 10.89457 10.93353 Alpha virt. eigenvalues -- 10.94017 11.03699 11.07738 11.09352 11.10432 Alpha virt. eigenvalues -- 11.20741 11.23087 11.27698 11.28610 11.43870 Alpha virt. eigenvalues -- 22.48293 22.65635 23.27195 23.27960 23.37674 Alpha virt. eigenvalues -- 23.38160 24.23777 24.96956 24.99628 25.03792 Alpha virt. eigenvalues -- 25.23281 25.29644 25.46995 26.60743 32.23090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927727 -0.001483 0.277261 0.001876 -0.000190 -0.000037 2 Cl -0.001483 16.777635 -0.011355 0.000000 -0.000000 -0.000000 3 Cl 0.277261 -0.011355 16.632904 -0.000000 0.000001 -0.000000 4 Cl 0.001876 0.000000 -0.000000 16.511994 0.403412 -0.049685 5 C -0.000190 -0.000000 0.000001 0.403412 4.793386 0.855113 6 N -0.000037 -0.000000 -0.000000 -0.049685 0.855113 6.275802 7 C -0.000012 0.000001 0.000000 0.004842 -0.001472 -0.001086 8 C -0.000092 0.000004 -0.000000 -0.005975 0.004936 -0.003243 9 C 0.000138 -0.000025 -0.000101 0.001402 0.000359 -0.001396 10 C 0.000516 0.000562 -0.000438 -0.000308 -0.001025 -0.000075 11 C 0.000545 -0.006587 0.000107 0.001274 0.000125 0.000049 12 C -0.000029 -0.000009 0.000008 -0.003452 -0.000294 0.000051 13 H 0.000000 0.000000 -0.000000 0.000129 0.000093 0.000009 14 H -0.000002 -0.000000 0.000000 -0.000089 -0.000760 0.002256 15 H 0.000047 -0.000001 -0.000002 -0.000167 0.000456 0.000425 16 H 0.000288 0.001112 0.000570 -0.000012 -0.000036 -0.000005 17 H 0.000122 0.006705 0.000130 -0.000060 -0.000002 0.000000 18 H -0.000004 0.000006 -0.000000 -0.000204 0.000003 0.000001 19 Al 0.014700 0.480105 0.273558 -0.000015 0.000001 -0.000000 20 Cl 0.266570 -0.012108 -0.040300 -0.000246 -0.000018 -0.000000 21 Cl -0.000809 -0.013952 -0.015119 0.000000 0.000000 0.000000 22 Cl 0.482366 0.000005 -0.012327 -0.001874 0.002072 -0.000154 23 Cl 0.485079 -0.000005 -0.013583 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000012 -0.000092 0.000138 0.000516 0.000545 -0.000029 2 Cl 0.000001 0.000004 -0.000025 0.000562 -0.006587 -0.000009 3 Cl 0.000000 -0.000000 -0.000101 -0.000438 0.000107 0.000008 4 Cl 0.004842 -0.005975 0.001402 -0.000308 0.001274 -0.003452 5 C -0.001472 0.004936 0.000359 -0.001025 0.000125 -0.000294 6 N -0.001086 -0.003243 -0.001396 -0.000075 0.000049 0.000051 7 C 4.955456 0.433853 -0.052880 -0.032887 -0.042479 0.468110 8 C 0.433853 5.070750 0.422483 -0.021145 -0.049830 -0.030187 9 C -0.052880 0.422483 4.966499 0.440360 -0.038203 -0.024930 10 C -0.032887 -0.021145 0.440360 5.032356 0.419712 -0.030045 11 C -0.042479 -0.049830 -0.038203 0.419712 4.991989 0.471033 12 C 0.468110 -0.030187 -0.024930 -0.030045 0.471033 4.927846 13 H 0.444173 -0.039982 0.007226 -0.002530 0.008325 -0.038492 14 H -0.039273 0.450782 -0.043604 0.008264 -0.003068 0.007680 15 H 0.007923 -0.039440 0.447463 -0.043007 0.008704 -0.002913 16 H -0.001964 0.006638 -0.035453 0.439515 -0.037058 0.006533 17 H 0.005156 -0.001505 0.003671 -0.046201 0.427917 -0.019979 18 H -0.035435 0.006810 -0.001969 0.007073 -0.034887 0.438568 19 Al -0.000019 0.000016 -0.000164 0.000616 0.000047 0.000209 20 Cl -0.000146 0.000085 -0.000327 0.000578 -0.002442 0.000954 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000001 0.000000 22 Cl 0.000139 -0.001035 -0.000711 -0.003093 0.000497 -0.000109 23 Cl 0.000000 -0.000000 0.000004 -0.000021 0.000007 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000047 0.000288 0.000122 -0.000004 2 Cl 0.000000 -0.000000 -0.000001 0.001112 0.006705 0.000006 3 Cl -0.000000 0.000000 -0.000002 0.000570 0.000130 -0.000000 4 Cl 0.000129 -0.000089 -0.000167 -0.000012 -0.000060 -0.000204 5 C 0.000093 -0.000760 0.000456 -0.000036 -0.000002 0.000003 6 N 0.000009 0.002256 0.000425 -0.000005 0.000000 0.000001 7 C 0.444173 -0.039273 0.007923 -0.001964 0.005156 -0.035435 8 C -0.039982 0.450782 -0.039440 0.006638 -0.001505 0.006810 9 C 0.007226 -0.043604 0.447463 -0.035453 0.003671 -0.001969 10 C -0.002530 0.008264 -0.043007 0.439515 -0.046201 0.007073 11 C 0.008325 -0.003068 0.008704 -0.037058 0.427917 -0.034887 12 C -0.038492 0.007680 -0.002913 0.006533 -0.019979 0.438568 13 H 0.488536 -0.004158 -0.000121 0.000036 -0.000186 -0.004099 14 H -0.004158 0.481749 -0.004180 -0.000117 0.000040 -0.000124 15 H -0.000121 -0.004180 0.488489 -0.004018 -0.000097 0.000028 16 H 0.000036 -0.000117 -0.004018 0.490180 -0.004559 -0.000114 17 H -0.000186 0.000040 -0.000097 -0.004559 0.484853 -0.003545 18 H -0.004099 -0.000124 0.000028 -0.000114 -0.003545 0.486975 19 Al 0.000000 0.000000 -0.000009 0.000501 -0.000360 0.000004 20 Cl -0.000001 0.000000 0.000001 -0.000268 0.000252 0.000001 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000001 -0.000000 22 Cl 0.000000 -0.000015 0.001534 0.001364 0.000023 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000005 0.000000 -0.000000 19 20 21 22 23 1 Al 0.014700 0.266570 -0.000809 0.482366 0.485079 2 Cl 0.480105 -0.012108 -0.013952 0.000005 -0.000005 3 Cl 0.273558 -0.040300 -0.015119 -0.012327 -0.013583 4 Cl -0.000015 -0.000246 0.000000 -0.001874 -0.000010 5 C 0.000001 -0.000018 0.000000 0.002072 -0.000003 6 N -0.000000 -0.000000 0.000000 -0.000154 0.000000 7 C -0.000019 -0.000146 0.000000 0.000139 0.000000 8 C 0.000016 0.000085 0.000000 -0.001035 -0.000000 9 C -0.000164 -0.000327 -0.000000 -0.000711 0.000004 10 C 0.000616 0.000578 -0.000004 -0.003093 -0.000021 11 C 0.000047 -0.002442 -0.000001 0.000497 0.000007 12 C 0.000209 0.000954 0.000000 -0.000109 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000015 -0.000000 15 H -0.000009 0.000001 -0.000000 0.001534 0.000000 16 H 0.000501 -0.000268 -0.000003 0.001364 -0.000005 17 H -0.000360 0.000252 -0.000001 0.000023 0.000000 18 H 0.000004 0.000001 -0.000000 -0.000001 -0.000000 19 Al 10.927716 0.278141 0.486684 -0.001514 -0.001243 20 Cl 0.278141 16.642996 -0.013379 -0.010512 -0.014256 21 Cl 0.486684 -0.013379 16.781242 -0.000006 -0.000092 22 Cl -0.001514 -0.010512 -0.000006 16.775828 -0.014068 23 Cl -0.001243 -0.014256 -0.000092 -0.014068 16.786248 Mulliken charges: 1 1 Al 0.545424 2 Cl -0.220609 3 Cl -0.091313 4 Cl 0.137168 5 C -0.056157 6 N -0.078026 7 C -0.111999 8 C -0.203923 9 C -0.089842 10 C -0.168772 11 C -0.115778 12 C -0.170553 13 H 0.141040 14 H 0.144618 15 H 0.138883 16 H 0.136874 17 H 0.147623 18 H 0.140913 19 Al 0.541027 20 Cl -0.095574 21 Cl -0.224561 22 Cl -0.218410 23 Cl -0.228053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.545424 2 Cl -0.220609 3 Cl -0.091313 4 Cl 0.137168 5 C -0.056157 6 N -0.078026 7 C 0.029042 8 C -0.059305 9 C 0.049041 10 C -0.031898 11 C 0.031845 12 C -0.029640 19 Al 0.541027 20 Cl -0.095574 21 Cl -0.224561 22 Cl -0.218410 23 Cl -0.228053 Electronic spatial extent (au): = 9595.4218 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1095 Y= 1.7005 Z= 1.9685 Tot= 3.3492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.6426 YY= -175.2234 ZZ= -150.2604 XY= -8.6812 XZ= -14.9625 YZ= 0.9559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6005 YY= -4.1813 ZZ= 20.7818 XY= -8.6812 XZ= -14.9625 YZ= 0.9559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 103.6214 YYY= -4.5165 ZZZ= 11.8689 XYY= 24.1803 XXY= 57.1826 XXZ= 13.5221 XZZ= 3.0260 YZZ= -7.4633 YYZ= 24.9180 XYZ= -1.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8979.8684 YYYY= -3713.4851 ZZZZ= -1144.4513 XXXY= -389.7290 XXXZ= -251.0257 YYYX= 19.1455 YYYZ= 38.7263 ZZZX= -54.9027 ZZZY= 8.3419 XXYY= -2186.6463 XXZZ= -1490.0456 YYZZ= -777.1690 XXYZ= 5.7928 YYXZ= -89.7100 ZZXY= 20.4207 N-N= 2.412379904441D+03 E-N=-1.439722838219D+04 KE= 4.024832904798D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25381 LenP2D= 55552. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000810338 0.001854492 0.000598776 2 17 0.000054119 0.000136506 0.000073832 3 17 -0.000285895 0.000055841 -0.000805991 4 17 0.004075729 -0.000027892 -0.001887538 5 6 -0.020051654 -0.002813713 0.007825162 6 7 0.015727335 0.002841520 -0.006030370 7 6 -0.000702227 0.000156333 -0.000539221 8 6 -0.000567202 -0.000043846 -0.000101194 9 6 -0.000671286 -0.000585036 0.000593111 10 6 0.000534878 -0.000140195 0.000677530 11 6 0.000376273 0.000058481 0.000354481 12 6 0.000539134 0.000522866 -0.000503740 13 1 -0.000772753 0.000603490 -0.001159240 14 1 -0.001280979 -0.000234884 -0.000247284 15 1 -0.000450278 -0.000668181 0.000765357 16 1 0.000681447 -0.000454431 0.001124815 17 1 0.001320117 0.000342922 0.000291566 18 1 0.000433182 0.000817754 -0.000817993 19 13 -0.000158970 0.000094457 -0.001135453 20 17 0.000683533 0.000589479 0.000289601 21 17 0.000153181 -0.000577205 0.000692007 22 17 0.000090727 -0.000431297 0.000554716 23 17 0.001081925 -0.002097461 -0.000612930 ------------------------------------------------------------------- Cartesian Forces: Max 0.020051654 RMS 0.003432049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 65 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 64 63 65 DE= -2.41D-04 DEPred=-1.02D-03 R= 2.36D-01 Trust test= 2.36D-01 RLast= 4.90D-01 DXMaxT set to 3.41D-01 ITU= 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 ITU= 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 ITU= -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 0 ITU= 1 0 -1 1 0 Eigenvalues --- -0.00091 0.00019 0.00094 0.00105 0.00172 Eigenvalues --- 0.00232 0.00269 0.00343 0.00477 0.00865 Eigenvalues --- 0.01239 0.01585 0.01588 0.02145 0.02403 Eigenvalues --- 0.02919 0.03182 0.03251 0.03526 0.04594 Eigenvalues --- 0.05660 0.06320 0.06717 0.06784 0.06794 Eigenvalues --- 0.07051 0.07087 0.07105 0.07666 0.09453 Eigenvalues --- 0.09518 0.09554 0.10647 0.11202 0.12698 Eigenvalues --- 0.12758 0.16702 0.18242 0.20384 0.26393 Eigenvalues --- 0.27031 0.29747 0.29762 0.31063 0.33949 Eigenvalues --- 0.42342 0.43391 0.43551 0.58911 0.60487 Eigenvalues --- 0.64006 0.66104 0.67264 0.67313 0.76406 Eigenvalues --- 0.99207 1.07742 1.21587 1.21695 1.46730 Eigenvalues --- 1.57560 1.57616 2.93116 RFO step: Lambda=-2.12071237D-03 EMin=-9.11799047D-04 Quartic linear search produced a step of -0.00156. Maximum step size ( 0.341) exceeded in Quadratic search. -- Step size scaled by 0.334 B after Tr= -0.006523 0.005882 0.002847 Rot= 0.999999 -0.000370 0.000261 0.001044 Ang= -0.13 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75087 -0.00081 -0.00004 -0.00502 0.00026 -3.75061 Y1 5.41479 0.00185 -0.00007 0.00372 0.01811 5.43290 Z1 -1.00155 0.00060 -0.00002 -0.00771 -0.00283 -1.00438 X2 -7.20019 0.00005 -0.00007 -0.00740 -0.01847 -7.21866 Y2 -2.77130 0.00014 -0.00010 0.02456 0.04714 -2.72416 Z2 -2.36634 0.00007 0.00010 0.00521 0.00236 -2.36397 X3 -6.02121 -0.00029 -0.00006 -0.04307 -0.03970 -6.06091 Y3 3.66876 0.00006 -0.00012 0.04114 0.06265 3.73141 Z3 -4.17233 -0.00081 -0.00001 -0.01966 -0.01723 -4.18956 X4 2.52466 0.00408 0.00009 -0.03762 -0.04118 2.48348 Y4 2.53349 -0.00003 0.00013 -0.02458 -0.02712 2.50637 Z4 4.49930 -0.00189 0.00006 0.02243 0.02849 4.52779 X5 5.36539 -0.02005 0.00014 -0.05131 -0.05311 5.31228 Y5 3.04582 -0.00281 -0.00010 0.03130 0.02339 3.06921 Z5 3.43771 0.00783 0.00005 0.06915 0.07710 3.51480 X6 7.36356 0.01573 0.00018 -0.02788 -0.02849 7.33507 Y6 3.43990 0.00284 -0.00025 0.00968 -0.00206 3.43784 Z6 2.71987 -0.00603 0.00006 0.04162 0.05090 2.77077 X7 4.00902 -0.00070 -0.00010 0.04226 0.02633 4.03535 Y7 -4.04205 0.00016 0.00009 0.03345 0.02964 -4.01241 Z7 1.78991 -0.00054 0.00003 -0.00070 0.00131 1.79123 X8 5.16175 -0.00057 -0.00003 0.01292 0.00135 5.16310 Y8 -2.42276 -0.00004 0.00004 0.03706 0.03215 -2.39061 Z8 0.07198 -0.00010 0.00005 -0.01572 -0.01189 0.06010 X9 3.74186 -0.00067 0.00005 -0.00357 -0.01181 3.73005 Y9 -1.29257 -0.00059 0.00003 -0.01897 -0.01949 -1.31206 Z9 -1.82844 0.00059 -0.00000 -0.03050 -0.02668 -1.85512 X10 1.16894 0.00053 0.00006 0.01031 0.00102 1.16996 Y10 -1.79226 -0.00014 0.00005 -0.07690 -0.07192 -1.86417 Z10 -2.02015 0.00068 -0.00009 -0.02921 -0.02722 -2.04736 X11 0.01823 0.00038 -0.00001 0.03995 0.02628 0.04451 Y11 -3.41919 0.00006 0.00008 -0.08100 -0.07491 -3.49410 Z11 -0.30854 0.00035 -0.00012 -0.01403 -0.01387 -0.32240 X12 1.43601 0.00054 -0.00009 0.05676 0.03977 1.47579 Y12 -4.54080 0.00052 0.00010 -0.02613 -0.02443 -4.56522 Z12 1.59864 -0.00050 -0.00006 -0.00032 -0.00014 1.59850 X13 5.11455 -0.00077 -0.00017 0.05333 0.03482 5.14937 Y13 -4.91286 0.00060 0.00010 0.07851 0.07128 -4.84158 Z13 3.27923 -0.00116 0.00008 0.01126 0.01330 3.29253 X14 7.16525 -0.00128 -0.00004 0.00158 -0.00916 7.15609 Y14 -2.02724 -0.00023 0.00003 0.08323 0.07403 -1.95321 Z14 0.22599 -0.00025 0.00012 -0.01665 -0.01139 0.21460 X15 4.63915 -0.00045 0.00010 -0.02641 -0.03124 4.60790 Y15 -0.01897 -0.00067 -0.00000 -0.01779 -0.01918 -0.03815 Z15 -3.15776 0.00077 0.00002 -0.04396 -0.03871 -3.19647 X16 0.05926 0.00068 0.00012 -0.00186 -0.00856 0.05071 Y16 -0.91142 -0.00045 0.00003 -0.12125 -0.11283 -1.02425 Z16 -3.50051 0.00112 -0.00013 -0.04087 -0.03889 -3.53940 X17 -1.98653 0.00132 0.00000 0.05132 0.03683 -1.94970 Y17 -3.81072 0.00034 0.00010 -0.12668 -0.11630 -3.92703 Z17 -0.46266 0.00029 -0.00019 -0.01306 -0.01432 -0.47698 X18 0.53683 0.00043 -0.00015 0.08020 0.05981 0.59664 Y18 -5.80528 0.00082 0.00014 -0.02963 -0.02707 -5.83234 Z18 2.93591 -0.00082 -0.00008 0.01121 0.00997 2.94589 X19 -7.73572 -0.00016 -0.00000 -0.01962 -0.02333 -7.75905 Y19 0.98532 0.00009 -0.00009 0.02660 0.04955 1.03487 Z19 -1.30482 -0.00114 0.00010 -0.00801 -0.00836 -1.31318 X20 -4.87588 0.00068 0.00013 0.00239 -0.00018 -4.87606 Y20 2.20793 0.00059 -0.00010 0.02678 0.04153 2.24946 Z20 1.62794 0.00029 -0.00002 -0.00735 -0.00541 1.62253 X21 -11.34152 0.00015 0.00001 -0.03004 -0.03153 -11.37305 Y21 2.29598 -0.00058 -0.00001 0.01444 0.04430 2.34028 Z21 -0.37917 0.00069 0.00015 0.04052 0.03930 -0.33987 X22 0.08136 0.00009 -0.00006 0.00364 0.00924 0.09060 Y22 5.40985 -0.00043 0.00000 -0.04919 -0.04209 5.36776 Z22 -1.90577 0.00055 -0.00007 0.00009 0.00689 -1.89888 X23 -5.47391 0.00108 -0.00008 0.04941 0.06107 -5.41283 Y23 8.76559 -0.00210 -0.00007 0.02666 0.04362 8.80920 Z23 0.22154 -0.00061 -0.00003 -0.01920 -0.01270 0.20884 Item Value Threshold Converged? Maximum Force 0.020052 0.000450 NO RMS Force 0.003432 0.000300 NO Maximum Displacement 0.116304 0.001800 NO RMS Displacement 0.039759 0.001200 NO Predicted change in Energy=-7.259466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.984737 2.874966 -0.531494 2 17 0 -3.819952 -1.441564 -1.250961 3 17 0 -3.207295 1.974579 -2.217019 4 17 0 1.314202 1.326313 2.396004 5 6 0 2.811135 1.624156 1.859954 6 7 0 3.881551 1.819225 1.466229 7 6 0 2.135414 -2.123275 0.947876 8 6 0 2.732193 -1.265058 0.031803 9 6 0 1.973856 -0.694311 -0.981686 10 6 0 0.619116 -0.986478 -1.083418 11 6 0 0.023553 -1.848997 -0.170609 12 6 0 0.780952 -2.415812 0.845889 13 1 0 2.724927 -2.562052 1.742331 14 1 0 3.786838 -1.033596 0.113562 15 1 0 2.438397 -0.020189 -1.691498 16 1 0 0.026832 -0.542010 -1.872970 17 1 0 -1.031736 -2.078092 -0.252407 18 1 0 0.315728 -3.086344 1.558896 19 13 0 -4.105912 0.547631 -0.694904 20 17 0 -2.580297 1.190361 0.858605 21 17 0 -6.018358 1.238425 -0.179853 22 17 0 0.047942 2.840497 -1.004845 23 17 0 -2.864348 4.661630 0.110516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.745322 0.000000 3 Cl 2.268555 3.602590 0.000000 4 Cl 4.674566 6.879029 6.491854 0.000000 5 C 5.503084 7.940262 7.277775 1.617674 0.000000 6 N 6.286399 8.793692 7.990130 2.774657 1.157092 7 C 6.644290 6.384826 7.439993 3.830290 3.915575 8 C 6.301312 6.678866 7.129514 3.783563 3.419931 9 C 5.349100 5.848001 5.957629 3.990846 3.761814 10 C 4.689928 4.465479 4.969339 4.235390 4.503754 11 C 5.145803 4.013190 5.407948 4.282041 4.894548 12 C 6.126871 5.149200 6.675556 4.085426 4.633715 13 H 7.544029 7.283594 8.452735 4.187698 4.188747 14 H 7.000288 7.738967 7.962325 4.110066 3.326489 15 H 5.412176 6.432831 6.010749 4.447983 3.931364 16 H 4.185892 3.999231 4.112318 4.834469 5.136083 17 H 5.051622 3.029262 5.001689 4.909937 5.739022 18 H 6.723026 5.263501 7.230640 4.601004 5.339148 19 Al 3.153185 2.085155 2.271679 6.287901 7.451963 20 Cl 2.263837 3.593611 3.235364 4.189178 5.500766 21 Cl 4.367152 3.628031 3.548809 7.772336 9.070257 22 Cl 2.087351 5.775572 3.579909 3.932168 4.161946 23 Cl 2.092381 6.325802 3.571452 5.814472 6.670674 6 7 8 9 10 6 N 0.000000 7 C 4.342924 0.000000 8 C 3.590460 1.389918 0.000000 9 C 3.993676 2.406502 1.388520 0.000000 10 C 5.001614 2.778061 2.405498 1.389615 0.000000 11 C 5.569492 2.405451 2.778253 2.407245 1.389912 12 C 5.285269 1.389440 2.407138 2.779679 2.406535 13 H 4.539779 1.082224 2.146660 3.387157 3.860276 14 H 3.158681 2.147250 1.082836 2.145131 3.386656 15 H 3.929043 3.388372 2.146108 1.083546 2.147849 16 H 5.620012 3.860530 3.386730 2.146738 1.082472 17 H 6.502551 3.387264 3.861213 3.388256 2.146512 18 H 6.065335 2.147581 3.389454 3.863388 3.388703 19 Al 8.371798 6.984741 7.111514 6.211943 4.983004 20 Cl 6.520748 5.764207 5.910604 5.261081 4.329703 21 Cl 10.052617 8.891389 9.104086 8.261591 7.058519 22 Cl 4.673945 5.727975 5.013525 4.025487 3.870162 23 Cl 7.444755 8.469577 8.151877 7.299810 6.742487 11 12 13 14 15 11 C 0.000000 12 C 1.388597 0.000000 13 H 3.386031 2.145701 0.000000 14 H 3.861081 3.388535 2.473200 0.000000 15 H 3.389560 3.863219 4.281862 2.470532 0.000000 16 H 2.146221 3.387038 4.942741 4.280842 2.474040 17 H 1.082963 2.146194 4.280854 4.944042 4.283429 18 H 2.146527 1.083709 2.472402 4.283850 4.946927 19 Al 4.803248 5.919246 7.891172 8.090080 6.644065 20 Cl 4.132434 4.929771 6.557971 6.785388 5.758103 21 Cl 6.785053 7.786926 9.725403 10.069262 8.682505 22 Cl 4.763182 5.620615 6.625765 5.498980 3.790685 23 Cl 7.127922 7.994947 9.278168 8.756363 7.299712 16 17 18 19 20 16 H 0.000000 17 H 2.471101 0.000000 18 H 4.281916 2.472458 0.000000 19 Al 4.433365 4.067036 6.151120 0.000000 20 Cl 4.154484 3.783540 5.212252 2.270240 0.000000 21 Cl 6.525406 5.989237 7.864320 2.097600 3.591791 22 Cl 3.492197 5.091600 6.463120 4.754766 3.619812 23 Cl 6.274632 6.993857 8.499517 4.372090 3.562307 21 22 23 21 Cl 0.000000 22 Cl 6.328289 0.000000 23 Cl 4.663734 3.611369 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.150511 -1.600118 -0.441077 2 17 0 2.022426 3.058265 -0.201675 3 17 0 2.482203 -0.211339 -1.642837 4 17 0 -3.010913 -1.245908 1.658603 5 6 0 -4.226611 -1.753033 0.719576 6 7 0 -5.097755 -2.096699 0.039970 7 6 0 -4.267794 2.150079 0.410147 8 6 0 -4.412875 1.346164 -0.714373 9 6 0 -3.325818 1.111850 -1.545873 10 6 0 -2.094146 1.686603 -1.256607 11 6 0 -1.950473 2.494947 -0.135093 12 6 0 -3.036413 2.725173 0.699133 13 1 0 -5.113216 2.326433 1.062350 14 1 0 -5.371356 0.894441 -0.937521 15 1 0 -3.438069 0.479682 -2.418704 16 1 0 -1.245901 1.504532 -1.903967 17 1 0 -0.990813 2.944522 0.087941 18 1 0 -2.923409 3.353502 1.574838 19 13 0 2.635371 1.106389 0.201251 20 17 0 0.987438 -0.074215 1.223250 21 17 0 4.482822 0.746787 1.127282 22 17 0 -0.663985 -1.905595 -1.426634 23 17 0 2.255030 -3.249079 0.221513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707207 0.1355626 0.1076515 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2409.0931438298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2409.0750772443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25349 LenP2D= 55461. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.51D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001610 0.000181 -0.001364 Ang= -0.24 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 24094668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2822 249. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2834 2414. Error on total polarization charges = 0.01983 SCF Done: E(RwB97XD) = -4031.90704976 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77478-101.74702-101.74506-101.69457-101.69271 Alpha occ. eigenvalues -- -101.69185-101.69140 -56.26819 -56.26667 -14.46195 Alpha occ. eigenvalues -- -10.39111 -10.29049 -10.29033 -10.29012 -10.28971 Alpha occ. eigenvalues -- -10.28942 -10.28921 -9.65865 -9.63450 -9.63258 Alpha occ. eigenvalues -- -9.58198 -9.58007 -9.57915 -9.57880 -7.40627 Alpha occ. eigenvalues -- -7.39587 -7.39586 -7.37637 -7.37576 -7.37441 Alpha occ. eigenvalues -- -7.37386 -7.37292 -7.37100 -7.32503 -7.32313 Alpha occ. eigenvalues -- -7.32221 -7.32183 -7.32133 -7.32118 -7.31944 Alpha occ. eigenvalues -- -7.31925 -7.31849 -7.31837 -7.31815 -7.31802 Alpha occ. eigenvalues -- -4.33474 -4.33338 -2.87551 -2.87422 -2.87414 Alpha occ. eigenvalues -- -2.87283 -2.87249 -2.87116 -1.06489 -1.00411 Alpha occ. eigenvalues -- -0.99082 -0.96609 -0.96199 -0.92745 -0.92408 Alpha occ. eigenvalues -- -0.91647 -0.91554 -0.84953 -0.84919 -0.69960 Alpha occ. eigenvalues -- -0.69925 -0.66229 -0.61871 -0.58256 -0.58230 Alpha occ. eigenvalues -- -0.54977 -0.53782 -0.53073 -0.52992 -0.52708 Alpha occ. eigenvalues -- -0.51153 -0.50936 -0.50685 -0.50674 -0.48940 Alpha occ. eigenvalues -- -0.48416 -0.47990 -0.47462 -0.46763 -0.46407 Alpha occ. eigenvalues -- -0.45292 -0.43595 -0.43493 -0.43108 -0.42688 Alpha occ. eigenvalues -- -0.42638 -0.42370 -0.42298 -0.41684 -0.41563 Alpha occ. eigenvalues -- -0.41394 -0.41313 -0.41179 -0.33670 -0.33631 Alpha virt. eigenvalues -- 0.03688 0.05112 0.05156 0.05488 0.06029 Alpha virt. eigenvalues -- 0.07124 0.08034 0.08066 0.08999 0.09995 Alpha virt. eigenvalues -- 0.10433 0.11719 0.12530 0.12753 0.14068 Alpha virt. eigenvalues -- 0.15614 0.16106 0.16404 0.17393 0.17755 Alpha virt. eigenvalues -- 0.18363 0.18931 0.19463 0.19826 0.20267 Alpha virt. eigenvalues -- 0.21037 0.21496 0.22107 0.22847 0.23878 Alpha virt. eigenvalues -- 0.24257 0.25046 0.25487 0.25864 0.26980 Alpha virt. eigenvalues -- 0.27262 0.28160 0.28848 0.29133 0.29426 Alpha virt. eigenvalues -- 0.29531 0.30183 0.30411 0.30914 0.30947 Alpha virt. eigenvalues -- 0.31240 0.32071 0.32710 0.33474 0.34171 Alpha virt. eigenvalues -- 0.34527 0.35217 0.36047 0.36636 0.36920 Alpha virt. eigenvalues -- 0.37714 0.38847 0.39056 0.39172 0.40146 Alpha virt. eigenvalues -- 0.40302 0.41030 0.41114 0.41371 0.41443 Alpha virt. eigenvalues -- 0.41875 0.42257 0.42471 0.43262 0.43455 Alpha virt. eigenvalues -- 0.43727 0.44617 0.46170 0.46422 0.47371 Alpha virt. eigenvalues -- 0.47885 0.47938 0.48104 0.48966 0.49761 Alpha virt. eigenvalues -- 0.49926 0.50327 0.50834 0.51302 0.51603 Alpha virt. eigenvalues -- 0.52093 0.52484 0.52698 0.53078 0.53870 Alpha virt. eigenvalues -- 0.54094 0.54622 0.55357 0.55625 0.56233 Alpha virt. eigenvalues -- 0.56916 0.57059 0.57481 0.57606 0.58096 Alpha virt. eigenvalues -- 0.58754 0.59831 0.60016 0.60194 0.60784 Alpha virt. eigenvalues -- 0.61016 0.61939 0.62897 0.63248 0.63629 Alpha virt. eigenvalues -- 0.64399 0.64927 0.65572 0.65925 0.66232 Alpha virt. eigenvalues -- 0.66425 0.66686 0.67633 0.68658 0.69132 Alpha virt. eigenvalues -- 0.70169 0.71041 0.71590 0.72286 0.73638 Alpha virt. eigenvalues -- 0.73904 0.74921 0.75196 0.75603 0.76236 Alpha virt. eigenvalues -- 0.76908 0.77423 0.78342 0.78622 0.80176 Alpha virt. eigenvalues -- 0.80700 0.81608 0.82072 0.83204 0.83800 Alpha virt. eigenvalues -- 0.84040 0.84127 0.85320 0.85579 0.86215 Alpha virt. eigenvalues -- 0.87082 0.87371 0.87845 0.88424 0.89055 Alpha virt. eigenvalues -- 0.89836 0.90696 0.92936 0.94437 0.95166 Alpha virt. eigenvalues -- 0.96871 0.97761 0.99879 1.00606 1.01631 Alpha virt. eigenvalues -- 1.04384 1.05131 1.05657 1.06761 1.07364 Alpha virt. eigenvalues -- 1.07694 1.08017 1.08801 1.09562 1.10750 Alpha virt. eigenvalues -- 1.10948 1.11238 1.11620 1.12258 1.12759 Alpha virt. eigenvalues -- 1.13115 1.14365 1.14785 1.15186 1.15625 Alpha virt. eigenvalues -- 1.15925 1.17113 1.17557 1.17922 1.18208 Alpha virt. eigenvalues -- 1.18730 1.19032 1.19228 1.20106 1.20941 Alpha virt. eigenvalues -- 1.21494 1.22076 1.24709 1.25176 1.26464 Alpha virt. eigenvalues -- 1.26767 1.28047 1.29015 1.29798 1.30929 Alpha virt. eigenvalues -- 1.32673 1.33623 1.34140 1.34240 1.35495 Alpha virt. eigenvalues -- 1.37485 1.38339 1.38943 1.40978 1.43190 Alpha virt. eigenvalues -- 1.43488 1.44648 1.45305 1.46520 1.47931 Alpha virt. eigenvalues -- 1.51725 1.54918 1.55671 1.58081 1.58672 Alpha virt. eigenvalues -- 1.60318 1.61332 1.64051 1.66655 1.67102 Alpha virt. eigenvalues -- 1.68274 1.69225 1.69304 1.71779 1.73051 Alpha virt. eigenvalues -- 1.76636 1.77182 1.80308 1.81821 1.81979 Alpha virt. eigenvalues -- 1.82355 1.82751 1.83088 1.83699 1.83916 Alpha virt. eigenvalues -- 1.84784 1.85399 1.86113 1.86339 1.86526 Alpha virt. eigenvalues -- 1.87040 1.87604 1.88125 1.88183 1.88833 Alpha virt. eigenvalues -- 1.89315 1.89764 1.89970 1.90358 1.90749 Alpha virt. eigenvalues -- 1.91813 1.94741 1.95107 1.95554 1.95773 Alpha virt. eigenvalues -- 1.96705 1.97285 1.97817 1.98582 1.98740 Alpha virt. eigenvalues -- 1.99626 2.00446 2.00734 2.01408 2.01554 Alpha virt. eigenvalues -- 2.02152 2.02511 2.03973 2.05099 2.05601 Alpha virt. eigenvalues -- 2.06001 2.06427 2.08173 2.09407 2.09995 Alpha virt. eigenvalues -- 2.10289 2.10468 2.10995 2.11982 2.12374 Alpha virt. eigenvalues -- 2.12757 2.12891 2.13423 2.13517 2.13735 Alpha virt. eigenvalues -- 2.14190 2.14335 2.14394 2.15138 2.15564 Alpha virt. eigenvalues -- 2.16446 2.16485 2.16855 2.17000 2.17065 Alpha virt. eigenvalues -- 2.17509 2.17735 2.17979 2.19047 2.20166 Alpha virt. eigenvalues -- 2.22745 2.25109 2.25464 2.25520 2.26197 Alpha virt. eigenvalues -- 2.26980 2.27793 2.28454 2.30055 2.30914 Alpha virt. eigenvalues -- 2.31337 2.31726 2.32562 2.32796 2.33686 Alpha virt. eigenvalues -- 2.33968 2.34237 2.34951 2.35311 2.35562 Alpha virt. eigenvalues -- 2.35876 2.36681 2.36911 2.37134 2.37536 Alpha virt. eigenvalues -- 2.37835 2.38199 2.38733 2.39180 2.39944 Alpha virt. eigenvalues -- 2.40672 2.41417 2.41814 2.43168 2.44858 Alpha virt. eigenvalues -- 2.45219 2.45695 2.46202 2.47099 2.47944 Alpha virt. eigenvalues -- 2.48606 2.49087 2.50072 2.51544 2.53381 Alpha virt. eigenvalues -- 2.53954 2.54658 2.55198 2.57051 2.58949 Alpha virt. eigenvalues -- 2.60165 2.60686 2.62280 2.66559 2.67809 Alpha virt. eigenvalues -- 2.68989 2.70237 2.71017 2.71346 2.72209 Alpha virt. eigenvalues -- 2.72924 2.73438 2.74336 2.77618 2.78289 Alpha virt. eigenvalues -- 2.78438 2.81121 2.83395 2.84172 2.84741 Alpha virt. eigenvalues -- 2.85179 2.85494 2.85993 2.86374 2.90782 Alpha virt. eigenvalues -- 2.91046 2.91355 2.91804 2.97128 2.97463 Alpha virt. eigenvalues -- 2.97885 2.98346 2.99716 3.00260 3.00927 Alpha virt. eigenvalues -- 3.03604 3.06014 3.06118 3.09230 3.11708 Alpha virt. eigenvalues -- 3.13079 3.13496 3.13623 3.14510 3.14631 Alpha virt. eigenvalues -- 3.14977 3.15616 3.16577 3.20723 3.21447 Alpha virt. eigenvalues -- 3.22831 3.23225 3.24371 3.26826 3.27290 Alpha virt. eigenvalues -- 3.29599 3.31683 3.31837 3.32302 3.34651 Alpha virt. eigenvalues -- 3.35622 3.39181 3.39583 3.39810 3.40001 Alpha virt. eigenvalues -- 3.40415 3.41016 3.42412 3.43959 3.49345 Alpha virt. eigenvalues -- 3.49633 3.49903 3.50341 3.53084 3.59297 Alpha virt. eigenvalues -- 3.59565 3.63198 3.64109 3.65006 3.68023 Alpha virt. eigenvalues -- 3.69250 3.71373 3.72263 3.77264 3.84439 Alpha virt. eigenvalues -- 3.85003 3.85483 3.86037 3.86409 3.86496 Alpha virt. eigenvalues -- 3.86641 3.87974 3.89437 3.90851 3.91133 Alpha virt. eigenvalues -- 3.91564 3.91889 3.92710 3.94223 3.94897 Alpha virt. eigenvalues -- 3.96522 3.97174 3.97677 3.99633 4.00587 Alpha virt. eigenvalues -- 4.02305 4.03532 4.03780 4.07118 4.07456 Alpha virt. eigenvalues -- 4.15601 4.18567 4.18989 4.23482 4.24322 Alpha virt. eigenvalues -- 4.24702 4.30012 4.31974 4.32374 4.33106 Alpha virt. eigenvalues -- 4.35803 4.36086 4.40183 4.40632 4.40786 Alpha virt. eigenvalues -- 4.41078 4.41617 4.47683 4.55069 4.55943 Alpha virt. eigenvalues -- 4.57277 4.57638 4.63885 4.67408 4.67624 Alpha virt. eigenvalues -- 4.69538 4.74147 4.74571 4.75346 4.76269 Alpha virt. eigenvalues -- 4.80282 4.84683 4.85286 4.85888 4.86654 Alpha virt. eigenvalues -- 4.86997 4.90838 4.96357 5.07670 5.08035 Alpha virt. eigenvalues -- 5.11089 5.12959 5.14892 5.22166 5.22686 Alpha virt. eigenvalues -- 5.30173 5.30981 5.31574 5.44080 5.44892 Alpha virt. eigenvalues -- 5.51074 5.53380 5.55583 5.63503 5.63768 Alpha virt. eigenvalues -- 5.64197 5.66325 5.68251 5.87154 5.87472 Alpha virt. eigenvalues -- 5.91754 5.92422 6.26122 6.26400 6.32024 Alpha virt. eigenvalues -- 6.89481 7.79043 7.85650 8.07818 8.09258 Alpha virt. eigenvalues -- 8.13249 8.13590 8.13881 8.14538 8.14831 Alpha virt. eigenvalues -- 8.16084 8.16675 8.17273 8.17749 8.18450 Alpha virt. eigenvalues -- 8.18781 8.19698 8.20224 8.21258 8.22430 Alpha virt. eigenvalues -- 8.22541 8.24005 8.24963 8.25371 8.27479 Alpha virt. eigenvalues -- 8.28711 8.29753 8.30158 8.30266 8.30552 Alpha virt. eigenvalues -- 8.32276 8.32455 8.34049 8.35195 8.35405 Alpha virt. eigenvalues -- 8.35993 8.45110 8.49400 9.43131 9.46228 Alpha virt. eigenvalues -- 9.48998 9.53903 9.55504 9.61099 10.80152 Alpha virt. eigenvalues -- 10.82306 10.83786 10.84327 10.85638 10.86304 Alpha virt. eigenvalues -- 10.87174 10.87511 10.89149 10.89440 10.93318 Alpha virt. eigenvalues -- 10.94085 11.03461 11.07780 11.08960 11.09888 Alpha virt. eigenvalues -- 11.20448 11.22923 11.27414 11.28491 11.44111 Alpha virt. eigenvalues -- 22.48186 22.65129 23.27960 23.28705 23.38575 Alpha virt. eigenvalues -- 23.39065 24.25012 24.96562 24.99312 25.03656 Alpha virt. eigenvalues -- 25.22754 25.29386 25.46602 26.67147 32.21578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927582 -0.001457 0.274307 0.001882 -0.000194 -0.000037 2 Cl -0.001457 16.774602 -0.011206 -0.000000 -0.000000 -0.000000 3 Cl 0.274307 -0.011206 16.637509 -0.000001 0.000001 -0.000000 4 Cl 0.001882 -0.000000 -0.000001 16.507431 0.405631 -0.050229 5 C -0.000194 -0.000000 0.000001 0.405631 4.774378 0.846373 6 N -0.000037 -0.000000 -0.000000 -0.050229 0.846373 6.313201 7 C -0.000019 -0.000001 -0.000000 0.005431 -0.001340 -0.001202 8 C -0.000078 0.000004 -0.000000 -0.006412 0.004514 -0.003296 9 C 0.000155 -0.000025 -0.000092 0.001807 0.000463 -0.001214 10 C 0.000408 0.000398 -0.000393 -0.000659 -0.000932 -0.000040 11 C 0.000473 -0.005920 0.000075 0.001710 0.000160 0.000041 12 C -0.000017 -0.000026 0.000007 -0.004025 -0.000374 0.000052 13 H -0.000000 0.000000 -0.000000 0.000161 0.000129 0.000014 14 H -0.000001 -0.000000 0.000000 -0.000106 -0.000902 0.002498 15 H 0.000043 -0.000001 -0.000002 -0.000153 0.000405 0.000376 16 H 0.000293 0.001193 0.000590 -0.000015 -0.000031 -0.000005 17 H 0.000088 0.006394 0.000088 -0.000043 -0.000001 0.000000 18 H -0.000003 0.000003 -0.000000 -0.000221 0.000002 0.000001 19 Al 0.015168 0.480594 0.273596 -0.000017 0.000001 -0.000000 20 Cl 0.271094 -0.012190 -0.039185 -0.000272 -0.000020 -0.000000 21 Cl -0.000721 -0.013675 -0.014692 0.000000 0.000000 0.000000 22 Cl 0.480703 0.000005 -0.011953 -0.001877 0.002110 -0.000141 23 Cl 0.486563 -0.000005 -0.013661 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000019 -0.000078 0.000155 0.000408 0.000473 -0.000017 2 Cl -0.000001 0.000004 -0.000025 0.000398 -0.005920 -0.000026 3 Cl -0.000000 -0.000000 -0.000092 -0.000393 0.000075 0.000007 4 Cl 0.005431 -0.006412 0.001807 -0.000659 0.001710 -0.004025 5 C -0.001340 0.004514 0.000463 -0.000932 0.000160 -0.000374 6 N -0.001202 -0.003296 -0.001214 -0.000040 0.000041 0.000052 7 C 4.961239 0.431827 -0.051368 -0.034024 -0.040813 0.465448 8 C 0.431827 5.069793 0.423193 -0.021436 -0.049802 -0.030008 9 C -0.051368 0.423193 4.964542 0.439959 -0.036387 -0.025559 10 C -0.034024 -0.021436 0.439959 5.030733 0.420320 -0.030056 11 C -0.040813 -0.049802 -0.036387 0.420320 4.989657 0.468478 12 C 0.465448 -0.030008 -0.025559 -0.030056 0.468478 4.930334 13 H 0.445096 -0.040089 0.007242 -0.002557 0.008356 -0.038740 14 H -0.039506 0.450783 -0.043241 0.008257 -0.003069 0.007629 15 H 0.007899 -0.039130 0.447123 -0.042838 0.008596 -0.002890 16 H -0.002110 0.006934 -0.036357 0.440967 -0.037783 0.006820 17 H 0.005236 -0.001539 0.003864 -0.044912 0.428492 -0.020698 18 H -0.035502 0.006804 -0.001991 0.007048 -0.034986 0.438746 19 Al -0.000020 0.000014 -0.000154 0.000614 0.000077 0.000194 20 Cl -0.000152 0.000080 -0.000293 0.000660 -0.002225 0.000899 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000002 0.000000 22 Cl 0.000140 -0.001102 -0.000522 -0.003152 0.000514 -0.000106 23 Cl 0.000000 -0.000000 0.000004 -0.000019 0.000006 -0.000000 13 14 15 16 17 18 1 Al -0.000000 -0.000001 0.000043 0.000293 0.000088 -0.000003 2 Cl 0.000000 -0.000000 -0.000001 0.001193 0.006394 0.000003 3 Cl -0.000000 0.000000 -0.000002 0.000590 0.000088 -0.000000 4 Cl 0.000161 -0.000106 -0.000153 -0.000015 -0.000043 -0.000221 5 C 0.000129 -0.000902 0.000405 -0.000031 -0.000001 0.000002 6 N 0.000014 0.002498 0.000376 -0.000005 0.000000 0.000001 7 C 0.445096 -0.039506 0.007899 -0.002110 0.005236 -0.035502 8 C -0.040089 0.450783 -0.039130 0.006934 -0.001539 0.006804 9 C 0.007242 -0.043241 0.447123 -0.036357 0.003864 -0.001991 10 C -0.002557 0.008257 -0.042838 0.440967 -0.044912 0.007048 11 C 0.008356 -0.003069 0.008596 -0.037783 0.428492 -0.034986 12 C -0.038740 0.007629 -0.002890 0.006820 -0.020698 0.438746 13 H 0.488099 -0.004143 -0.000122 0.000035 -0.000181 -0.004134 14 H -0.004143 0.481745 -0.004206 -0.000116 0.000039 -0.000122 15 H -0.000122 -0.004206 0.488661 -0.004063 -0.000097 0.000029 16 H 0.000035 -0.000116 -0.004063 0.489871 -0.004575 -0.000114 17 H -0.000181 0.000039 -0.000097 -0.004575 0.485530 -0.003554 18 H -0.004134 -0.000122 0.000029 -0.000114 -0.003554 0.486953 19 Al 0.000000 0.000000 -0.000009 0.000491 -0.000311 0.000004 20 Cl -0.000001 0.000000 0.000002 -0.000250 0.000249 0.000003 21 Cl -0.000000 0.000000 -0.000000 -0.000002 0.000003 -0.000000 22 Cl 0.000000 -0.000018 0.001588 0.001394 0.000019 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000004 0.000000 -0.000000 19 20 21 22 23 1 Al 0.015168 0.271094 -0.000721 0.480703 0.486563 2 Cl 0.480594 -0.012190 -0.013675 0.000005 -0.000005 3 Cl 0.273596 -0.039185 -0.014692 -0.011953 -0.013661 4 Cl -0.000017 -0.000272 0.000000 -0.001877 -0.000010 5 C 0.000001 -0.000020 0.000000 0.002110 -0.000003 6 N -0.000000 -0.000000 0.000000 -0.000141 0.000000 7 C -0.000020 -0.000152 0.000000 0.000140 0.000000 8 C 0.000014 0.000080 0.000000 -0.001102 -0.000000 9 C -0.000154 -0.000293 -0.000000 -0.000522 0.000004 10 C 0.000614 0.000660 -0.000003 -0.003152 -0.000019 11 C 0.000077 -0.002225 -0.000002 0.000514 0.000006 12 C 0.000194 0.000899 0.000000 -0.000106 -0.000000 13 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000018 -0.000000 15 H -0.000009 0.000002 -0.000000 0.001588 0.000000 16 H 0.000491 -0.000250 -0.000002 0.001394 -0.000004 17 H -0.000311 0.000249 0.000003 0.000019 0.000000 18 H 0.000004 0.000003 -0.000000 -0.000001 -0.000000 19 Al 10.927137 0.274280 0.482792 -0.001499 -0.001221 20 Cl 0.274280 16.639291 -0.013160 -0.011173 -0.014212 21 Cl 0.482792 -0.013160 16.789085 -0.000005 -0.000081 22 Cl -0.001499 -0.011173 -0.000005 16.781091 -0.014147 23 Cl -0.001221 -0.014212 -0.000081 -0.014147 16.782558 Mulliken charges: 1 1 Al 0.543770 2 Cl -0.218687 3 Cl -0.094988 4 Cl 0.139988 5 C -0.030371 6 N -0.106392 7 C -0.116259 8 C -0.201051 9 C -0.091148 10 C -0.168343 11 C -0.115969 12 C -0.166108 13 H 0.140835 14 H 0.144477 15 H 0.138789 16 H 0.136840 17 H 0.145910 18 H 0.141035 19 Al 0.548270 20 Cl -0.093424 21 Cl -0.229537 22 Cl -0.221866 23 Cl -0.225770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543770 2 Cl -0.218687 3 Cl -0.094988 4 Cl 0.139988 5 C -0.030371 6 N -0.106392 7 C 0.024576 8 C -0.056574 9 C 0.047640 10 C -0.031504 11 C 0.029941 12 C -0.025073 19 Al 0.548270 20 Cl -0.093424 21 Cl -0.229537 22 Cl -0.221866 23 Cl -0.225770 Electronic spatial extent (au): = 9622.8654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2217 Y= 1.7584 Z= 2.0024 Tot= 3.4695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.9007 YY= -175.2467 ZZ= -150.1623 XY= -8.7303 XZ= -15.2756 YZ= 0.6760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7975 YY= -4.1435 ZZ= 20.9410 XY= -8.7303 XZ= -15.2756 YZ= 0.6760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.1820 YYY= -3.3724 ZZZ= 12.0224 XYY= 25.9598 XXY= 56.6649 XXZ= 12.8464 XZZ= 2.3713 YZZ= -7.4690 YYZ= 24.8379 XYZ= -1.5660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9013.5139 YYYY= -3714.6337 ZZZZ= -1156.1761 XXXY= -386.5481 XXXZ= -253.8450 YYYX= 16.6843 YYYZ= 36.8752 ZZZX= -56.4679 ZZZY= 7.8861 XXYY= -2199.0339 XXZZ= -1495.3517 YYZZ= -779.6212 XXYZ= 6.3509 YYXZ= -89.8435 ZZXY= 19.9414 N-N= 2.409075077244D+03 E-N=-1.439056326399D+04 KE= 4.024782998064D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25349 LenP2D= 55461. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000933959 0.001595537 -0.000907769 2 17 0.000040825 0.000481133 0.000053267 3 17 -0.000123504 -0.000486035 0.001243087 4 17 -0.001206954 -0.000055664 0.000756502 5 6 0.016216391 0.001665818 -0.007115481 6 7 -0.015236473 -0.001637078 0.006230650 7 6 -0.000289400 0.000463210 -0.000733353 8 6 -0.000185486 -0.000567813 0.000719674 9 6 -0.000694016 0.000064496 -0.000240675 10 6 0.000076790 -0.000455388 0.000860079 11 6 0.000120769 0.000697996 -0.000590861 12 6 0.000472556 -0.000075571 0.000341184 13 1 0.000094078 -0.000027793 -0.000150366 14 1 -0.000676597 -0.000289824 -0.000039681 15 1 -0.000525055 -0.000522096 0.000629433 16 1 -0.000047961 0.000066744 0.000214571 17 1 0.000532011 0.000364599 0.000075707 18 1 0.000478309 0.000701444 -0.000631486 19 13 -0.001895245 0.001267413 -0.000445289 20 17 -0.000612453 -0.000313747 -0.000236114 21 17 0.002960374 -0.001433174 -0.000199352 22 17 -0.000882419 -0.000353460 0.000431444 23 17 0.000449500 -0.001150748 -0.000265171 ------------------------------------------------------------------- Cartesian Forces: Max 0.016216391 RMS 0.003010422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 66 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 64 65 66 DE= -8.42D-06 DEPred=-7.26D-04 R= 1.16D-02 Trust test= 1.16D-02 RLast= 3.30D-01 DXMaxT set to 1.70D-01 ITU= -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 ITU= 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 ITU= 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 -1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00003 0.00088 0.00104 0.00130 0.00188 Eigenvalues --- 0.00220 0.00294 0.00373 0.00476 0.00910 Eigenvalues --- 0.01239 0.01585 0.01588 0.02141 0.02406 Eigenvalues --- 0.02950 0.03201 0.03251 0.03543 0.04594 Eigenvalues --- 0.05660 0.06321 0.06716 0.06785 0.06794 Eigenvalues --- 0.07050 0.07086 0.07105 0.07665 0.09456 Eigenvalues --- 0.09524 0.09555 0.10665 0.11210 0.12698 Eigenvalues --- 0.12758 0.16717 0.18242 0.20384 0.26638 Eigenvalues --- 0.27062 0.29747 0.29762 0.31061 0.33952 Eigenvalues --- 0.42325 0.43382 0.43551 0.58898 0.60505 Eigenvalues --- 0.64001 0.66098 0.67264 0.67315 0.76411 Eigenvalues --- 0.99205 1.07742 1.21585 1.21694 1.46730 Eigenvalues --- 1.57562 1.57616 2.93343 RFO step: Lambda=-4.03169101D-04 EMin= 3.37128747D-05 Quartic linear search produced a step of -0.49721. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.245 B after Tr= 0.000477 0.003133 -0.003308 Rot= 1.000000 -0.000673 0.000366 -0.000003 Ang= -0.09 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75061 0.00093 -0.00013 0.00599 0.00703 -3.74358 Y1 5.43290 0.00160 -0.00900 0.01219 0.00763 5.44053 Z1 -1.00438 -0.00091 0.00141 0.01167 0.01435 -0.99003 X2 -7.21866 0.00004 0.00919 0.02981 0.04124 -7.17742 Y2 -2.72416 0.00048 -0.02344 0.01545 -0.00168 -2.72584 Z2 -2.36397 0.00005 -0.00118 -0.02680 -0.04021 -2.40418 X3 -6.06091 -0.00012 0.01974 0.00181 0.02506 -6.03585 Y3 3.73141 -0.00049 -0.03115 0.02921 0.00676 3.73818 Z3 -4.18956 0.00124 0.00857 0.00707 0.01293 -4.17663 X4 2.48348 -0.00121 0.02048 -0.02544 -0.00778 2.47570 Y4 2.50637 -0.00006 0.01348 -0.02681 -0.01621 2.49016 Z4 4.52779 0.00076 -0.01417 -0.03449 -0.04680 4.48099 X5 5.31228 0.01622 0.02641 -0.03640 -0.01204 5.30023 Y5 3.06921 0.00167 -0.01163 0.01836 0.00528 3.07449 Z5 3.51480 -0.00712 -0.03833 -0.04353 -0.07716 3.43764 X6 7.33507 -0.01524 0.01416 -0.04794 -0.03529 7.29978 Y6 3.43784 -0.00164 0.00102 0.05534 0.05591 3.49375 Z6 2.77077 0.00623 -0.02531 -0.04955 -0.06812 2.70265 X7 4.03535 -0.00029 -0.01309 0.01248 -0.00142 4.03392 Y7 -4.01241 0.00046 -0.01474 -0.01706 -0.03105 -4.04346 Z7 1.79123 -0.00073 -0.00065 0.00556 -0.00089 1.79033 X8 5.16310 -0.00019 -0.00067 0.00379 0.00357 5.16666 Y8 -2.39061 -0.00057 -0.01598 -0.01633 -0.02924 -2.41986 Z8 0.06010 0.00072 0.00591 0.00167 0.00479 0.06489 X9 3.73005 -0.00069 0.00587 -0.00604 0.00166 3.73171 Y9 -1.31206 0.00006 0.00969 -0.01441 0.00089 -1.31116 Z9 -1.85512 -0.00024 0.01326 0.01163 0.02254 -1.83258 X10 1.16996 0.00008 -0.00051 -0.00692 -0.00546 1.16450 Y10 -1.86417 -0.00046 0.03576 -0.01246 0.02914 -1.83504 Z10 -2.04736 0.00086 0.01353 0.02612 0.03472 -2.01264 X11 0.04451 0.00012 -0.01307 0.00170 -0.01065 0.03385 Y11 -3.49410 0.00070 0.03724 -0.01291 0.02785 -3.46625 Z11 -0.32240 -0.00059 0.00689 0.03028 0.02922 -0.29318 X12 1.47579 0.00047 -0.01978 0.01170 -0.00875 1.46704 Y12 -4.56522 -0.00008 0.01214 -0.01539 -0.00227 -4.56750 Z12 1.59850 0.00034 0.00007 0.01982 0.01151 1.61000 X13 5.14937 0.00009 -0.01731 0.02017 0.00097 5.15033 Y13 -4.84158 -0.00003 -0.03544 -0.01876 -0.05545 -4.89702 Z13 3.29253 -0.00015 -0.00661 -0.00238 -0.01512 3.27741 X14 7.15609 -0.00068 0.00456 0.00441 0.00930 7.16539 Y14 -1.95321 -0.00029 -0.03681 -0.01716 -0.05107 -2.00429 Z14 0.21460 -0.00004 0.00566 -0.00931 -0.00441 0.21019 X15 4.60790 -0.00053 0.01554 -0.01273 0.00560 4.61350 Y15 -0.03815 -0.00052 0.00954 -0.01397 0.00299 -0.03517 Z15 -3.19647 0.00063 0.01925 0.00843 0.02769 -3.16878 X16 0.05071 -0.00005 0.00426 -0.01488 -0.00759 0.04311 Y16 -1.02425 0.00007 0.05610 -0.01023 0.05370 -0.97055 Z16 -3.53940 0.00021 0.01934 0.03440 0.04915 -3.49025 X17 -1.94970 0.00053 -0.01831 0.00090 -0.01660 -1.96629 Y17 -3.92703 0.00036 0.05783 -0.01107 0.05046 -3.87657 Z17 -0.47698 0.00008 0.00712 0.04183 0.03899 -0.43799 X18 0.59664 0.00048 -0.02974 0.01830 -0.01309 0.58355 Y18 -5.83234 0.00070 0.01346 -0.01559 -0.00298 -5.83532 Z18 2.94589 -0.00063 -0.00496 0.02298 0.00729 2.95318 X19 -7.75905 -0.00190 0.01160 0.00985 0.02289 -7.73616 Y19 1.03487 0.00127 -0.02464 0.00716 -0.01261 1.02226 Z19 -1.31318 -0.00045 0.00416 -0.00902 -0.01246 -1.32564 X20 -4.87606 -0.00061 0.00009 -0.00408 -0.00472 -4.88077 Y20 2.24946 -0.00031 -0.02065 0.00608 -0.01366 2.23580 Z20 1.62253 -0.00024 0.00269 0.00485 0.00367 1.62620 X21 -11.37305 0.00296 0.01567 -0.00128 0.01512 -11.35793 Y21 2.34028 -0.00143 -0.02203 -0.02179 -0.04026 2.30002 Z21 -0.33987 -0.00020 -0.01954 -0.00644 -0.03450 -0.37438 X22 0.09060 -0.00088 -0.00459 0.00586 0.00309 0.09369 Y22 5.36776 -0.00035 0.02093 -0.00712 0.01948 5.38724 Z22 -1.89888 0.00043 -0.00342 0.00995 0.01053 -1.88835 X23 -5.41283 0.00045 -0.03037 0.01799 -0.01213 -5.42496 Y23 8.80920 -0.00115 -0.02169 0.01531 -0.00361 8.80560 Z23 0.20884 -0.00027 0.00631 0.02143 0.03230 0.24115 Item Value Threshold Converged? Maximum Force 0.016216 0.000450 NO RMS Force 0.003010 0.000300 NO Maximum Displacement 0.077163 0.001800 NO RMS Displacement 0.027214 0.001200 NO Predicted change in Energy=-2.955591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.981016 2.879004 -0.523901 2 17 0 -3.798128 -1.442451 -1.272238 3 17 0 -3.194035 1.978158 -2.210176 4 17 0 1.310084 1.317735 2.371239 5 6 0 2.804762 1.626948 1.819121 6 7 0 3.862875 1.848813 1.430178 7 6 0 2.134661 -2.139706 0.947403 8 6 0 2.734080 -1.280533 0.034340 9 6 0 1.974734 -0.693837 -0.969757 10 6 0 0.616225 -0.971059 -1.065044 11 6 0 0.017915 -1.834258 -0.155145 12 6 0 0.776322 -2.417015 0.851978 13 1 0 2.725438 -2.591394 1.734329 14 1 0 3.791761 -1.060623 0.111226 15 1 0 2.441361 -0.018609 -1.676847 16 1 0 0.022815 -0.513595 -1.846962 17 1 0 -1.040518 -2.051392 -0.231776 18 1 0 0.308802 -3.087919 1.562754 19 13 0 -4.093799 0.540957 -0.701498 20 17 0 -2.582793 1.183135 0.860549 21 17 0 -6.010355 1.217120 -0.198111 22 17 0 0.049577 2.850804 -0.999273 23 17 0 -2.870767 4.659722 0.127610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.747302 0.000000 3 Cl 2.264169 3.597947 0.000000 4 Cl 4.653035 6.854734 6.458530 0.000000 5 C 5.473671 7.910491 7.234926 1.623118 0.000000 6 N 6.247463 8.765069 7.941592 2.772072 1.148957 7 C 6.655148 6.372672 7.437883 3.828986 3.923852 8 C 6.312331 6.663565 7.127374 3.773574 3.412314 9 C 5.349014 5.829052 5.949317 3.956064 3.721939 10 C 4.675627 4.444283 4.952504 4.186653 4.456203 11 C 5.132889 3.995446 5.392058 4.241153 4.862529 12 C 6.127297 5.136892 6.667688 4.067113 4.626399 13 H 7.561453 7.274368 8.454589 4.205968 4.219939 14 H 7.017764 7.724389 7.963946 4.113754 3.333783 15 H 5.411365 6.412663 6.002433 4.410511 3.880942 16 H 4.156388 3.974001 4.085203 4.775359 5.075562 17 H 5.027791 3.009615 4.978853 4.863335 5.702853 18 H 6.723212 5.254675 7.222880 4.589772 5.340928 19 Al 3.156241 2.084964 2.269633 6.264746 7.424490 20 Cl 2.270421 3.594373 3.230329 4.177893 5.490135 21 Cl 4.370763 3.622295 3.543902 7.758899 9.052264 22 Cl 2.085686 5.771601 3.570549 3.911461 4.127010 23 Cl 2.094535 6.328988 3.572188 5.803642 6.653613 6 7 8 9 10 6 N 0.000000 7 C 4.373566 0.000000 8 C 3.607679 1.389665 0.000000 9 C 3.973643 2.406578 1.388895 0.000000 10 C 4.971775 2.778728 2.406185 1.389776 0.000000 11 C 5.555356 2.406143 2.778501 2.406926 1.389605 12 C 5.297019 1.389637 2.406853 2.779254 2.406531 13 H 4.593659 1.082724 2.146717 3.387678 3.861444 14 H 3.195232 2.146997 1.083033 2.145843 3.387575 15 H 3.893787 3.388187 2.146228 1.083351 2.147693 16 H 5.573750 3.861685 3.387986 2.147549 1.082962 17 H 6.482048 3.388218 3.861687 3.388114 2.146218 18 H 6.084434 2.147446 3.388904 3.862716 3.388352 19 Al 8.340456 6.978434 7.104873 6.198692 4.960110 20 Cl 6.504940 5.770891 5.917890 5.257765 4.310705 21 Cl 10.026517 8.883793 9.097112 8.246748 7.032160 22 Cl 4.631140 5.748245 5.034169 4.033805 3.864202 23 Cl 7.412141 8.482841 8.167597 7.303677 6.729579 11 12 13 14 15 11 C 0.000000 12 C 1.388914 0.000000 13 H 3.387337 2.146627 0.000000 14 H 3.861526 3.388420 2.472806 0.000000 15 H 3.388989 3.862597 4.282061 2.471149 0.000000 16 H 2.146257 3.387485 4.944398 4.282371 2.474534 17 H 1.083189 2.146883 4.282475 4.944714 4.282980 18 H 2.146499 1.083462 2.473076 4.283442 4.946058 19 Al 4.779785 5.906011 7.889669 8.087499 6.631195 20 Cl 4.110958 4.923901 6.571748 6.799329 5.755405 21 Cl 6.756685 7.769724 9.723846 10.068033 8.668633 22 Cl 4.760605 5.630737 6.652092 5.525976 3.796481 23 Cl 7.113101 7.994133 9.299340 8.781338 7.304899 16 17 18 19 20 16 H 0.000000 17 H 2.470693 0.000000 18 H 4.281950 2.472931 0.000000 19 Al 4.401214 4.032796 6.138280 0.000000 20 Cl 4.122948 3.746191 5.205412 2.266169 0.000000 21 Cl 6.489470 5.948411 7.846385 2.093748 3.587492 22 Cl 3.469651 5.080244 6.472991 4.753066 3.628971 23 Cl 6.247797 6.965488 8.496778 4.375780 3.564658 21 22 23 21 Cl 0.000000 22 Cl 6.327208 0.000000 23 Cl 4.670612 3.615309 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.149043 -1.607050 -0.429922 2 17 0 2.005696 3.058077 -0.230878 3 17 0 2.469523 -0.220507 -1.638348 4 17 0 -2.998849 -1.233991 1.645302 5 6 0 -4.206415 -1.751643 0.692237 6 7 0 -5.061011 -2.121267 0.019076 7 6 0 -4.270435 2.161928 0.415693 8 6 0 -4.418831 1.354112 -0.705280 9 6 0 -3.329768 1.102671 -1.529748 10 6 0 -2.092694 1.664251 -1.236908 11 6 0 -1.945569 2.476229 -0.118853 12 6 0 -3.033509 2.723578 0.708363 13 1 0 -5.117928 2.352038 1.062149 14 1 0 -5.381622 0.912523 -0.931098 15 1 0 -3.444624 0.467054 -2.399489 16 1 0 -1.242503 1.468307 -1.878458 17 1 0 -0.981466 2.915250 0.107124 18 1 0 -2.917636 3.354618 1.581435 19 13 0 2.625030 1.112631 0.191896 20 17 0 0.990699 -0.065516 1.229419 21 17 0 4.476731 0.772926 1.108186 22 17 0 -0.662170 -1.920972 -1.415338 23 17 0 2.261503 -3.247678 0.246723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710977 0.1363408 0.1079485 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2412.2501578956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2412.2319724194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25376 LenP2D= 55531. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.50D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002209 -0.000448 -0.001016 Ang= 0.28 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23992752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2828. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2826 1870. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2828. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 990. Error on total polarization charges = 0.01981 SCF Done: E(RwB97XD) = -4031.90730902 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77426-101.74669-101.74502-101.69430-101.69303 Alpha occ. eigenvalues -- -101.69175-101.69143 -56.26736 -56.26695 -14.46024 Alpha occ. eigenvalues -- -10.38933 -10.29056 -10.29039 -10.29018 -10.28978 Alpha occ. eigenvalues -- -10.28951 -10.28924 -9.65803 -9.63417 -9.63262 Alpha occ. eigenvalues -- -9.58174 -9.58041 -9.57912 -9.57880 -7.40569 Alpha occ. eigenvalues -- -7.39523 -7.39521 -7.37604 -7.37541 -7.37445 Alpha occ. eigenvalues -- -7.37388 -7.37259 -7.37104 -7.32477 -7.32346 Alpha occ. eigenvalues -- -7.32216 -7.32184 -7.32109 -7.32094 -7.31977 Alpha occ. eigenvalues -- -7.31958 -7.31846 -7.31834 -7.31814 -7.31802 Alpha occ. eigenvalues -- -4.33404 -4.33361 -2.87481 -2.87438 -2.87351 Alpha occ. eigenvalues -- -2.87306 -2.87181 -2.87139 -1.06517 -1.00522 Alpha occ. eigenvalues -- -0.99088 -0.96601 -0.96197 -0.92752 -0.92417 Alpha occ. eigenvalues -- -0.91656 -0.91565 -0.84946 -0.84925 -0.69955 Alpha occ. eigenvalues -- -0.69930 -0.66096 -0.61869 -0.58261 -0.58231 Alpha occ. eigenvalues -- -0.54976 -0.53783 -0.53074 -0.52982 -0.52702 Alpha occ. eigenvalues -- -0.51171 -0.50928 -0.50697 -0.50671 -0.48911 Alpha occ. eigenvalues -- -0.48426 -0.47957 -0.47472 -0.46754 -0.46398 Alpha occ. eigenvalues -- -0.45296 -0.43605 -0.43504 -0.43122 -0.42695 Alpha occ. eigenvalues -- -0.42639 -0.42385 -0.42303 -0.41733 -0.41696 Alpha occ. eigenvalues -- -0.41446 -0.41322 -0.41183 -0.33666 -0.33640 Alpha virt. eigenvalues -- 0.03699 0.05098 0.05136 0.05518 0.06045 Alpha virt. eigenvalues -- 0.07219 0.08107 0.08293 0.09087 0.09980 Alpha virt. eigenvalues -- 0.10470 0.11741 0.12543 0.12752 0.14074 Alpha virt. eigenvalues -- 0.15677 0.16105 0.16425 0.17389 0.17770 Alpha virt. eigenvalues -- 0.18368 0.18954 0.19456 0.19843 0.20256 Alpha virt. eigenvalues -- 0.21016 0.21567 0.22106 0.22852 0.23946 Alpha virt. eigenvalues -- 0.24258 0.25021 0.25538 0.25908 0.26955 Alpha virt. eigenvalues -- 0.27275 0.28195 0.28844 0.29105 0.29407 Alpha virt. eigenvalues -- 0.29559 0.30255 0.30385 0.30884 0.30962 Alpha virt. eigenvalues -- 0.31266 0.32062 0.32774 0.33493 0.34142 Alpha virt. eigenvalues -- 0.34525 0.35267 0.36026 0.36639 0.36939 Alpha virt. eigenvalues -- 0.37680 0.38800 0.39048 0.39168 0.40151 Alpha virt. eigenvalues -- 0.40334 0.41045 0.41139 0.41377 0.41461 Alpha virt. eigenvalues -- 0.41891 0.42269 0.42501 0.43352 0.43523 Alpha virt. eigenvalues -- 0.43743 0.44627 0.46280 0.46440 0.47418 Alpha virt. eigenvalues -- 0.47833 0.47939 0.48126 0.48951 0.49799 Alpha virt. eigenvalues -- 0.49936 0.50376 0.50868 0.51367 0.51697 Alpha virt. eigenvalues -- 0.52148 0.52494 0.52760 0.53057 0.53922 Alpha virt. eigenvalues -- 0.54198 0.54643 0.55445 0.55647 0.56421 Alpha virt. eigenvalues -- 0.56960 0.57018 0.57501 0.57704 0.58114 Alpha virt. eigenvalues -- 0.58758 0.59932 0.60110 0.60256 0.60784 Alpha virt. eigenvalues -- 0.61097 0.61999 0.63021 0.63318 0.63643 Alpha virt. eigenvalues -- 0.64480 0.64949 0.65751 0.66010 0.66199 Alpha virt. eigenvalues -- 0.66450 0.66858 0.67774 0.68711 0.69204 Alpha virt. eigenvalues -- 0.70278 0.71142 0.71748 0.72429 0.73797 Alpha virt. eigenvalues -- 0.74046 0.74929 0.75142 0.75572 0.76232 Alpha virt. eigenvalues -- 0.76875 0.77509 0.78384 0.78660 0.80494 Alpha virt. eigenvalues -- 0.80717 0.81760 0.82262 0.83099 0.83816 Alpha virt. eigenvalues -- 0.84103 0.84135 0.85372 0.85567 0.86278 Alpha virt. eigenvalues -- 0.87125 0.87356 0.87941 0.88378 0.89051 Alpha virt. eigenvalues -- 0.89815 0.90765 0.92913 0.94525 0.95292 Alpha virt. eigenvalues -- 0.96930 0.97786 0.99928 1.00730 1.01736 Alpha virt. eigenvalues -- 1.04495 1.05295 1.05772 1.06924 1.07374 Alpha virt. eigenvalues -- 1.07723 1.08010 1.08817 1.09595 1.10770 Alpha virt. eigenvalues -- 1.11018 1.11321 1.11604 1.12303 1.12881 Alpha virt. eigenvalues -- 1.13157 1.14424 1.14829 1.15204 1.15792 Alpha virt. eigenvalues -- 1.16003 1.17161 1.17611 1.17952 1.18360 Alpha virt. eigenvalues -- 1.18772 1.19212 1.19544 1.20151 1.21033 Alpha virt. eigenvalues -- 1.21510 1.22053 1.24728 1.25370 1.26456 Alpha virt. eigenvalues -- 1.26669 1.28151 1.28985 1.29964 1.30984 Alpha virt. eigenvalues -- 1.32691 1.33476 1.34150 1.34276 1.35540 Alpha virt. eigenvalues -- 1.37472 1.38355 1.38992 1.41014 1.43198 Alpha virt. eigenvalues -- 1.43509 1.44795 1.45461 1.46457 1.47934 Alpha virt. eigenvalues -- 1.51572 1.54869 1.55432 1.58124 1.58709 Alpha virt. eigenvalues -- 1.60552 1.61347 1.64188 1.66663 1.67119 Alpha virt. eigenvalues -- 1.68258 1.69347 1.69435 1.71512 1.73026 Alpha virt. eigenvalues -- 1.76631 1.77322 1.80525 1.81818 1.81991 Alpha virt. eigenvalues -- 1.82328 1.82864 1.83164 1.83813 1.83925 Alpha virt. eigenvalues -- 1.84812 1.85456 1.86136 1.86364 1.86549 Alpha virt. eigenvalues -- 1.87074 1.87676 1.88223 1.88334 1.88894 Alpha virt. eigenvalues -- 1.89665 1.89818 1.90032 1.90530 1.90903 Alpha virt. eigenvalues -- 1.92052 1.94800 1.95110 1.95576 1.95794 Alpha virt. eigenvalues -- 1.96743 1.97356 1.97824 1.98630 1.98759 Alpha virt. eigenvalues -- 1.99657 2.00513 2.00774 2.01448 2.01607 Alpha virt. eigenvalues -- 2.02119 2.02655 2.04084 2.05135 2.05696 Alpha virt. eigenvalues -- 2.06048 2.06486 2.08207 2.09436 2.10109 Alpha virt. eigenvalues -- 2.10334 2.10500 2.11048 2.12080 2.12477 Alpha virt. eigenvalues -- 2.12811 2.12968 2.13429 2.13520 2.13734 Alpha virt. eigenvalues -- 2.14235 2.14345 2.14447 2.15165 2.15567 Alpha virt. eigenvalues -- 2.16456 2.16485 2.16861 2.17050 2.17111 Alpha virt. eigenvalues -- 2.17611 2.17766 2.18090 2.19087 2.20135 Alpha virt. eigenvalues -- 2.22772 2.25104 2.25519 2.25570 2.26270 Alpha virt. eigenvalues -- 2.27039 2.27862 2.28450 2.30319 2.30962 Alpha virt. eigenvalues -- 2.31416 2.31853 2.32668 2.32782 2.33813 Alpha virt. eigenvalues -- 2.33991 2.34296 2.34976 2.35321 2.35561 Alpha virt. eigenvalues -- 2.35960 2.36756 2.36977 2.37245 2.37529 Alpha virt. eigenvalues -- 2.37955 2.38119 2.38808 2.39193 2.40026 Alpha virt. eigenvalues -- 2.40851 2.41607 2.41913 2.43258 2.44910 Alpha virt. eigenvalues -- 2.45333 2.45748 2.46206 2.47132 2.48027 Alpha virt. eigenvalues -- 2.48623 2.49183 2.50107 2.51549 2.53509 Alpha virt. eigenvalues -- 2.54049 2.54742 2.55346 2.57164 2.59120 Alpha virt. eigenvalues -- 2.60213 2.60786 2.61790 2.66606 2.67892 Alpha virt. eigenvalues -- 2.69201 2.70348 2.70976 2.71371 2.72277 Alpha virt. eigenvalues -- 2.72972 2.73577 2.74358 2.77618 2.78317 Alpha virt. eigenvalues -- 2.78413 2.81297 2.83324 2.84142 2.84832 Alpha virt. eigenvalues -- 2.85206 2.85548 2.86021 2.86417 2.90769 Alpha virt. eigenvalues -- 2.91093 2.91280 2.91826 2.97228 2.97500 Alpha virt. eigenvalues -- 2.97957 2.98557 2.99784 3.00276 3.00943 Alpha virt. eigenvalues -- 3.04065 3.06183 3.06358 3.09251 3.11734 Alpha virt. eigenvalues -- 3.13110 3.13551 3.13601 3.14512 3.14636 Alpha virt. eigenvalues -- 3.15029 3.15696 3.16606 3.20898 3.21482 Alpha virt. eigenvalues -- 3.23038 3.23248 3.24562 3.26820 3.27381 Alpha virt. eigenvalues -- 3.29627 3.31630 3.31843 3.32348 3.34807 Alpha virt. eigenvalues -- 3.35663 3.39244 3.39659 3.39845 3.40025 Alpha virt. eigenvalues -- 3.40464 3.40987 3.42402 3.43901 3.49362 Alpha virt. eigenvalues -- 3.49642 3.49901 3.50328 3.53142 3.59329 Alpha virt. eigenvalues -- 3.59470 3.63173 3.64165 3.64947 3.68021 Alpha virt. eigenvalues -- 3.69259 3.71445 3.72344 3.77268 3.84448 Alpha virt. eigenvalues -- 3.85049 3.85479 3.86036 3.86384 3.86485 Alpha virt. eigenvalues -- 3.86652 3.88404 3.89463 3.90635 3.91102 Alpha virt. eigenvalues -- 3.91885 3.92005 3.92912 3.94337 3.94778 Alpha virt. eigenvalues -- 3.96526 3.97128 3.97794 3.99963 4.00786 Alpha virt. eigenvalues -- 4.02300 4.03741 4.03936 4.07123 4.07461 Alpha virt. eigenvalues -- 4.15614 4.18585 4.18923 4.23526 4.24336 Alpha virt. eigenvalues -- 4.24679 4.30080 4.31971 4.32389 4.33054 Alpha virt. eigenvalues -- 4.35766 4.36078 4.40204 4.40609 4.40787 Alpha virt. eigenvalues -- 4.41077 4.41621 4.49608 4.55817 4.56602 Alpha virt. eigenvalues -- 4.57286 4.57687 4.63929 4.67863 4.68010 Alpha virt. eigenvalues -- 4.69624 4.74162 4.74537 4.75353 4.76223 Alpha virt. eigenvalues -- 4.80386 4.84697 4.85152 4.85852 4.86671 Alpha virt. eigenvalues -- 4.86938 4.90801 4.96312 5.07670 5.07933 Alpha virt. eigenvalues -- 5.11422 5.13179 5.14887 5.22139 5.22644 Alpha virt. eigenvalues -- 5.30145 5.30897 5.31640 5.44103 5.44828 Alpha virt. eigenvalues -- 5.52043 5.53318 5.55536 5.63545 5.63870 Alpha virt. eigenvalues -- 5.65550 5.67560 5.68270 5.87112 5.87421 Alpha virt. eigenvalues -- 5.91735 5.95480 6.26047 6.26330 6.31971 Alpha virt. eigenvalues -- 6.89417 7.79430 7.85824 8.08010 8.09393 Alpha virt. eigenvalues -- 8.13252 8.13670 8.13899 8.14566 8.14861 Alpha virt. eigenvalues -- 8.16118 8.16739 8.17331 8.17799 8.18491 Alpha virt. eigenvalues -- 8.18876 8.19740 8.20235 8.21215 8.22381 Alpha virt. eigenvalues -- 8.22562 8.24060 8.25006 8.25384 8.27507 Alpha virt. eigenvalues -- 8.28722 8.29768 8.30177 8.30271 8.30536 Alpha virt. eigenvalues -- 8.32338 8.32519 8.34075 8.35190 8.35451 Alpha virt. eigenvalues -- 8.36025 8.45155 8.49510 9.43164 9.46415 Alpha virt. eigenvalues -- 9.49002 9.54034 9.55529 9.61034 10.80297 Alpha virt. eigenvalues -- 10.82423 10.83937 10.84424 10.85641 10.86363 Alpha virt. eigenvalues -- 10.87243 10.87594 10.89157 10.89474 10.93341 Alpha virt. eigenvalues -- 10.94061 11.03577 11.07758 11.09150 11.10095 Alpha virt. eigenvalues -- 11.20603 11.22958 11.27537 11.28509 11.44011 Alpha virt. eigenvalues -- 22.48416 22.65619 23.27970 23.28557 23.38522 Alpha virt. eigenvalues -- 23.38964 24.24878 24.96584 24.99467 25.03714 Alpha virt. eigenvalues -- 25.22978 25.29442 25.46771 26.63798 32.22599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.927615 -0.001472 0.276061 0.001959 -0.000203 -0.000039 2 Cl -0.001472 16.776144 -0.011291 -0.000000 -0.000000 -0.000000 3 Cl 0.276061 -0.011291 16.634432 -0.000001 0.000001 -0.000000 4 Cl 0.001959 -0.000000 -0.000001 16.510670 0.404094 -0.049981 5 C -0.000203 -0.000000 0.000001 0.404094 4.784698 0.852101 6 N -0.000039 -0.000000 -0.000000 -0.049981 0.852101 6.291207 7 C -0.000013 -0.000002 0.000000 0.005279 -0.001504 -0.001123 8 C -0.000087 0.000005 -0.000001 -0.006357 0.004719 -0.003130 9 C 0.000148 -0.000035 -0.000093 0.001622 0.000443 -0.001324 10 C 0.000428 0.000412 -0.000389 -0.000460 -0.001040 -0.000068 11 C 0.000497 -0.006211 0.000085 0.001462 0.000137 0.000047 12 C -0.000026 -0.000011 0.000006 -0.003886 -0.000289 0.000056 13 H 0.000000 0.000000 -0.000000 0.000155 0.000091 0.000007 14 H -0.000002 -0.000000 0.000000 -0.000110 -0.000686 0.002264 15 H 0.000045 -0.000001 -0.000002 -0.000165 0.000446 0.000418 16 H 0.000287 0.001238 0.000553 -0.000016 -0.000036 -0.000005 17 H 0.000104 0.006526 0.000108 -0.000058 -0.000001 0.000000 18 H -0.000003 0.000003 -0.000000 -0.000216 0.000003 0.000001 19 Al 0.014851 0.480345 0.273516 -0.000019 0.000001 -0.000000 20 Cl 0.268346 -0.012165 -0.039621 -0.000293 -0.000020 -0.000001 21 Cl -0.000769 -0.013895 -0.014784 0.000000 0.000000 0.000000 22 Cl 0.481336 0.000005 -0.012207 -0.002048 0.002234 -0.000167 23 Cl 0.485734 -0.000005 -0.013608 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000013 -0.000087 0.000148 0.000428 0.000497 -0.000026 2 Cl -0.000002 0.000005 -0.000035 0.000412 -0.006211 -0.000011 3 Cl 0.000000 -0.000001 -0.000093 -0.000389 0.000085 0.000006 4 Cl 0.005279 -0.006357 0.001622 -0.000460 0.001462 -0.003886 5 C -0.001504 0.004719 0.000443 -0.001040 0.000137 -0.000289 6 N -0.001123 -0.003130 -0.001324 -0.000068 0.000047 0.000056 7 C 4.958020 0.432722 -0.051695 -0.033875 -0.041668 0.466850 8 C 0.432722 5.070538 0.421617 -0.021206 -0.049759 -0.029832 9 C -0.051695 0.421617 4.968254 0.438893 -0.036591 -0.025866 10 C -0.033875 -0.021206 0.438893 5.032437 0.419725 -0.029975 11 C -0.041668 -0.049759 -0.036591 0.419725 4.989756 0.470438 12 C 0.466850 -0.029832 -0.025866 -0.029975 0.470438 4.927965 13 H 0.444728 -0.040115 0.007259 -0.002546 0.008366 -0.038621 14 H -0.039459 0.451241 -0.043774 0.008361 -0.003102 0.007726 15 H 0.007973 -0.039551 0.447837 -0.043148 0.008702 -0.002935 16 H -0.002045 0.006785 -0.035861 0.440323 -0.037590 0.006704 17 H 0.005194 -0.001507 0.003781 -0.045670 0.428006 -0.019754 18 H -0.035416 0.006788 -0.001982 0.007055 -0.034956 0.438722 19 Al -0.000021 0.000016 -0.000166 0.000623 0.000055 0.000201 20 Cl -0.000143 0.000079 -0.000303 0.000580 -0.002203 0.000875 21 Cl 0.000000 0.000000 -0.000000 -0.000004 -0.000001 0.000000 22 Cl 0.000140 -0.001061 -0.000714 -0.003036 0.000478 -0.000105 23 Cl 0.000000 -0.000000 0.000004 -0.000019 0.000007 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000045 0.000287 0.000104 -0.000003 2 Cl 0.000000 -0.000000 -0.000001 0.001238 0.006526 0.000003 3 Cl -0.000000 0.000000 -0.000002 0.000553 0.000108 -0.000000 4 Cl 0.000155 -0.000110 -0.000165 -0.000016 -0.000058 -0.000216 5 C 0.000091 -0.000686 0.000446 -0.000036 -0.000001 0.000003 6 N 0.000007 0.002264 0.000418 -0.000005 0.000000 0.000001 7 C 0.444728 -0.039459 0.007973 -0.002045 0.005194 -0.035416 8 C -0.040115 0.451241 -0.039551 0.006785 -0.001507 0.006788 9 C 0.007259 -0.043774 0.447837 -0.035861 0.003781 -0.001982 10 C -0.002546 0.008361 -0.043148 0.440323 -0.045670 0.007055 11 C 0.008366 -0.003102 0.008702 -0.037590 0.428006 -0.034956 12 C -0.038621 0.007726 -0.002935 0.006704 -0.019754 0.438722 13 H 0.488333 -0.004171 -0.000122 0.000036 -0.000185 -0.004117 14 H -0.004171 0.481912 -0.004220 -0.000117 0.000039 -0.000123 15 H -0.000122 -0.004220 0.488499 -0.004045 -0.000094 0.000029 16 H 0.000036 -0.000117 -0.004045 0.490130 -0.004606 -0.000114 17 H -0.000185 0.000039 -0.000094 -0.004606 0.485587 -0.003529 18 H -0.004117 -0.000123 0.000029 -0.000114 -0.003529 0.486849 19 Al 0.000000 0.000000 -0.000010 0.000510 -0.000322 0.000003 20 Cl -0.000001 0.000000 0.000002 -0.000278 0.000264 0.000002 21 Cl 0.000000 0.000000 -0.000000 -0.000003 0.000001 -0.000000 22 Cl 0.000000 -0.000017 0.001568 0.001417 0.000019 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000004 0.000000 -0.000000 19 20 21 22 23 1 Al 0.014851 0.268346 -0.000769 0.481336 0.485734 2 Cl 0.480345 -0.012165 -0.013895 0.000005 -0.000005 3 Cl 0.273516 -0.039621 -0.014784 -0.012207 -0.013608 4 Cl -0.000019 -0.000293 0.000000 -0.002048 -0.000010 5 C 0.000001 -0.000020 0.000000 0.002234 -0.000003 6 N -0.000000 -0.000001 0.000000 -0.000167 0.000000 7 C -0.000021 -0.000143 0.000000 0.000140 0.000000 8 C 0.000016 0.000079 0.000000 -0.001061 -0.000000 9 C -0.000166 -0.000303 -0.000000 -0.000714 0.000004 10 C 0.000623 0.000580 -0.000004 -0.003036 -0.000019 11 C 0.000055 -0.002203 -0.000001 0.000478 0.000007 12 C 0.000201 0.000875 0.000000 -0.000105 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000017 -0.000000 15 H -0.000010 0.000002 -0.000000 0.001568 0.000000 16 H 0.000510 -0.000278 -0.000003 0.001417 -0.000004 17 H -0.000322 0.000264 0.000001 0.000019 0.000000 18 H 0.000003 0.000002 -0.000000 -0.000001 -0.000000 19 Al 10.927379 0.276286 0.484426 -0.001512 -0.001204 20 Cl 0.276286 16.642177 -0.013272 -0.010899 -0.014167 21 Cl 0.484426 -0.013272 16.786073 -0.000005 -0.000076 22 Cl -0.001512 -0.010899 -0.000005 16.778774 -0.014028 23 Cl -0.001204 -0.014167 -0.000076 -0.014028 16.784225 Mulliken charges: 1 1 Al 0.545202 2 Cl -0.219589 3 Cl -0.092766 4 Cl 0.138381 5 C -0.045185 6 N -0.090263 7 C -0.113942 8 C -0.201905 9 C -0.091455 10 C -0.167402 11 C -0.115678 12 C -0.168243 13 H 0.140904 14 H 0.144236 15 H 0.138774 16 H 0.136738 17 H 0.146096 18 H 0.141001 19 Al 0.545041 20 Cl -0.095242 21 Cl -0.227690 22 Cl -0.220172 23 Cl -0.226843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.545202 2 Cl -0.219589 3 Cl -0.092766 4 Cl 0.138381 5 C -0.045185 6 N -0.090263 7 C 0.026962 8 C -0.057669 9 C 0.047319 10 C -0.030664 11 C 0.030417 12 C -0.027242 19 Al 0.545041 20 Cl -0.095242 21 Cl -0.227690 22 Cl -0.220172 23 Cl -0.226843 Electronic spatial extent (au): = 9589.9955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1440 Y= 1.7646 Z= 1.9873 Tot= 3.4146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.2463 YY= -175.4849 ZZ= -150.2789 XY= -9.0422 XZ= -15.1441 YZ= 0.8621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2429 YY= -4.4815 ZZ= 20.7245 XY= -9.0422 XZ= -15.1441 YZ= 0.8621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 99.6793 YYY= -2.8529 ZZZ= 11.8287 XYY= 26.2039 XXY= 57.0584 XXZ= 13.1729 XZZ= 2.9350 YZZ= -7.3269 YYZ= 24.8942 XYZ= -1.1490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8933.4191 YYYY= -3723.8548 ZZZZ= -1144.2554 XXXY= -388.0505 XXXZ= -252.6730 YYYX= 12.7871 YYYZ= 37.7243 ZZZX= -55.3217 ZZZY= 8.3047 XXYY= -2194.5858 XXZZ= -1488.1887 YYZZ= -778.4973 XXYZ= 5.5030 YYXZ= -90.3344 ZZXY= 19.3448 N-N= 2.412231972419D+03 E-N=-1.439690481977D+04 KE= 4.024819086072D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25376 LenP2D= 55531. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000047171 0.001671359 0.000079223 2 17 0.000083112 0.000241590 0.000016711 3 17 -0.000320458 -0.000266523 0.000176089 4 17 0.001866068 0.000029751 -0.000581982 5 6 -0.004070500 -0.000793994 0.001129079 6 7 0.001965697 0.000727059 -0.000593279 7 6 -0.000386620 0.000238740 -0.000505932 8 6 -0.000184306 -0.000363191 0.000409439 9 6 -0.000705257 -0.000059173 -0.000073890 10 6 0.000181991 -0.000190712 0.000609063 11 6 0.000075946 0.000437736 -0.000261496 12 6 0.000515866 0.000057565 0.000141874 13 1 -0.000158306 0.000112921 -0.000367926 14 1 -0.000784082 -0.000252551 -0.000096906 15 1 -0.000445946 -0.000451566 0.000537162 16 1 0.000173641 -0.000056320 0.000421823 17 1 0.000721727 0.000352410 0.000146250 18 1 0.000403646 0.000586635 -0.000528851 19 13 -0.001226602 0.000744158 -0.000611896 20 17 0.000066557 0.000280672 -0.000232607 21 17 0.001781478 -0.000992723 0.000162230 22 17 -0.000444557 -0.000313042 0.000504617 23 17 0.000843734 -0.001740799 -0.000478795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070500 RMS 0.000824490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 67 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 64 65 66 67 DE= -2.59D-04 DEPred=-2.96D-04 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.8634D-01 6.7816D-01 Trust test= 8.77D-01 RLast= 2.26D-01 DXMaxT set to 2.86D-01 ITU= 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 -1 ITU= 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 -1 ITU= 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 0 ITU= -1 0 1 0 -1 1 0 Eigenvalues --- -0.00134 0.00073 0.00093 0.00106 0.00178 Eigenvalues --- 0.00197 0.00282 0.00350 0.00477 0.00895 Eigenvalues --- 0.01237 0.01585 0.01588 0.02142 0.02406 Eigenvalues --- 0.02957 0.03207 0.03251 0.03564 0.04593 Eigenvalues --- 0.05664 0.06323 0.06716 0.06785 0.06794 Eigenvalues --- 0.07050 0.07086 0.07105 0.07668 0.09459 Eigenvalues --- 0.09525 0.09554 0.10679 0.11258 0.12699 Eigenvalues --- 0.12758 0.16725 0.18242 0.20387 0.26834 Eigenvalues --- 0.27327 0.29747 0.29762 0.31059 0.33953 Eigenvalues --- 0.42328 0.43382 0.43552 0.58903 0.60509 Eigenvalues --- 0.63998 0.66100 0.67264 0.67314 0.76420 Eigenvalues --- 0.99205 1.07742 1.21586 1.21694 1.46730 Eigenvalues --- 1.57562 1.57616 2.93658 RFO step: Lambda=-1.50957802D-03 EMin=-1.34050050D-03 Quartic linear search produced a step of 0.11269. Maximum step size ( 0.286) exceeded in Quadratic search. -- Step size scaled by 0.384 B after Tr= 0.006106 -0.004592 -0.007340 Rot= 1.000000 -0.000452 0.000108 -0.000716 Ang= -0.10 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.74358 0.00005 0.00079 0.00294 0.00228 -3.74130 Y1 5.44053 0.00167 0.00086 -0.00946 -0.01767 5.42286 Z1 -0.99003 0.00008 0.00162 0.00794 0.00632 -0.98371 X2 -7.17742 0.00008 0.00465 -0.00008 0.01511 -7.16231 Y2 -2.72584 0.00024 -0.00019 -0.00014 -0.01296 -2.73880 Z2 -2.40418 0.00002 -0.00453 -0.05537 -0.07126 -2.47544 X3 -6.03585 -0.00032 0.00282 0.00208 0.00655 -6.02930 Y3 3.73818 -0.00027 0.00076 0.00802 -0.00065 3.73752 Z3 -4.17663 0.00018 0.00146 -0.01885 -0.02265 -4.19928 X4 2.47570 0.00187 -0.00088 0.04274 0.04345 2.51915 Y4 2.49016 0.00003 -0.00183 -0.00589 -0.01274 2.47742 Z4 4.48099 -0.00058 -0.00527 -0.02251 -0.03233 4.44866 X5 5.30023 -0.00407 -0.00136 0.01922 0.01878 5.31902 Y5 3.07449 -0.00079 0.00059 0.03101 0.03156 3.10604 Z5 3.43764 0.00113 -0.00870 -0.04353 -0.05561 3.38203 X6 7.29978 0.00197 -0.00398 0.01771 0.01421 7.31399 Y6 3.49375 0.00073 0.00630 0.03345 0.04326 3.53701 Z6 2.70265 -0.00059 -0.00768 -0.08253 -0.09276 2.60988 X7 4.03392 -0.00039 -0.00016 -0.02468 -0.01329 4.02063 Y7 -4.04346 0.00024 -0.00350 -0.02910 -0.03308 -4.07654 Z7 1.79033 -0.00051 -0.00010 0.00937 -0.00089 1.78945 X8 5.16666 -0.00018 0.00040 -0.01305 -0.00306 5.16361 Y8 -2.41986 -0.00036 -0.00330 -0.03114 -0.03172 -2.45158 Z8 0.06489 0.00041 0.00054 0.01690 0.00899 0.07389 X9 3.73171 -0.00071 0.00019 -0.01056 -0.00202 3.72968 Y9 -1.31116 -0.00006 0.00010 0.00986 0.01232 -1.29884 Z9 -1.83258 -0.00007 0.00254 0.03854 0.03337 -1.79921 X10 1.16450 0.00018 -0.00062 -0.02027 -0.01181 1.15269 Y10 -1.83504 -0.00019 0.00328 0.05266 0.05476 -1.78028 Z10 -2.01264 0.00061 0.00391 0.05269 0.04790 -1.96474 X11 0.03385 0.00008 -0.00120 -0.03168 -0.02184 0.01201 Y11 -3.46625 0.00044 0.00314 0.05454 0.05332 -3.41293 Z11 -0.29318 -0.00026 0.00329 0.04499 0.03786 -0.25532 X12 1.46704 0.00052 -0.00099 -0.03422 -0.02293 1.44411 Y12 -4.56750 0.00006 -0.00026 0.01358 0.00931 -4.55819 Z12 1.61000 0.00014 0.00130 0.02352 0.01367 1.62367 X13 5.15033 -0.00016 0.00011 -0.02672 -0.01411 5.13622 Y13 -4.89702 0.00011 -0.00625 -0.06124 -0.06770 -4.96472 Z13 3.27741 -0.00037 -0.00170 -0.00770 -0.02012 3.25728 X14 7.16539 -0.00078 0.00105 -0.00523 0.00484 7.17023 Y14 -2.00429 -0.00025 -0.00576 -0.06437 -0.06465 -2.06894 Z14 0.21019 -0.00010 -0.00050 0.00592 -0.00225 0.20794 X15 4.61350 -0.00045 0.00063 -0.00186 0.00558 4.61908 Y15 -0.03517 -0.00045 0.00034 0.00962 0.01479 -0.02038 Z15 -3.16878 0.00054 0.00312 0.04548 0.04224 -3.12654 X16 0.04311 0.00017 -0.00086 -0.01849 -0.01125 0.03186 Y16 -0.97055 -0.00006 0.00605 0.08613 0.09071 -0.87984 Z16 -3.49025 0.00042 0.00554 0.07046 0.06787 -3.42239 X17 -1.96629 0.00072 -0.00187 -0.03919 -0.02945 -1.99575 Y17 -3.87657 0.00035 0.00569 0.08804 0.08661 -3.78996 Z17 -0.43799 0.00015 0.00439 0.05602 0.04921 -0.38878 X18 0.58355 0.00040 -0.00147 -0.04347 -0.03114 0.55241 Y18 -5.83532 0.00059 -0.00034 0.01559 0.00875 -5.82657 Z18 2.95318 -0.00053 0.00082 0.01766 0.00599 2.95917 X19 -7.73616 -0.00123 0.00258 0.01626 0.02381 -7.71235 Y19 1.02226 0.00074 -0.00142 -0.01480 -0.03064 0.99162 Z19 -1.32564 -0.00061 -0.00140 -0.02216 -0.03166 -1.35730 X20 -4.88077 0.00007 -0.00053 0.01905 0.02114 -4.85963 Y20 2.23580 0.00028 -0.00154 -0.03772 -0.05226 2.18354 Z20 1.62620 -0.00023 0.00041 -0.02901 -0.03500 1.59120 X21 -11.35793 0.00178 0.00170 0.01337 0.01801 -11.33991 Y21 2.30002 -0.00099 -0.00454 -0.02211 -0.04714 2.25288 Z21 -0.37438 0.00016 -0.00389 0.00528 -0.00635 -0.38072 X22 0.09369 -0.00044 0.00035 0.00735 0.00647 0.10016 Y22 5.38724 -0.00031 0.00219 0.01335 0.01278 5.40002 Z22 -1.88835 0.00050 0.00119 0.01996 0.01871 -1.86964 X23 -5.42496 0.00084 -0.00137 -0.01147 -0.01934 -5.44430 Y23 8.80560 -0.00174 -0.00041 -0.03389 -0.04694 8.75866 Z23 0.24115 -0.00048 0.00364 0.03570 0.03876 0.27991 Item Value Threshold Converged? Maximum Force 0.004071 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.092763 0.001800 NO RMS Displacement 0.036040 0.001200 NO Predicted change in Energy=-2.276762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.979810 2.869656 -0.520557 2 17 0 -3.790130 -1.449308 -1.309948 3 17 0 -3.190568 1.977812 -2.222162 4 17 0 1.333078 1.310994 2.354129 5 6 0 2.814703 1.643647 1.789694 6 7 0 3.870395 1.871703 1.381090 7 6 0 2.127627 -2.157212 0.946934 8 6 0 2.732463 -1.297320 0.039099 9 6 0 1.973663 -0.687318 -0.952101 10 6 0 0.609976 -0.942082 -1.039698 11 6 0 0.006357 -1.806044 -0.135112 12 6 0 0.764188 -2.412089 0.859210 13 1 0 2.717972 -2.627217 1.723680 14 1 0 3.794324 -1.094836 0.110036 15 1 0 2.444312 -0.010785 -1.654495 16 1 0 0.016861 -0.465591 -1.811049 17 1 0 -1.056104 -2.005561 -0.205733 18 1 0 0.292322 -3.083289 1.565925 19 13 0 -4.081201 0.524744 -0.718253 20 17 0 -2.571605 1.155480 0.842025 21 17 0 -6.000822 1.192172 -0.201469 22 17 0 0.053001 2.857565 -0.989369 23 17 0 -2.881000 4.634882 0.148123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.749089 0.000000 3 Cl 2.270854 3.596771 0.000000 4 Cl 4.654942 6.876917 6.469193 0.000000 5 C 5.461475 7.924517 7.229794 1.620018 0.000000 6 N 6.231941 8.772368 7.927918 2.774739 1.154752 7 C 6.655372 6.372950 7.444782 3.826220 3.953333 8 C 6.315253 6.662376 7.135971 3.757784 3.423541 9 C 5.335564 5.824946 5.948550 3.915962 3.695698 10 C 4.637440 4.437483 4.936409 4.137305 4.421795 11 C 5.094664 3.990090 5.375283 4.203860 4.846860 12 C 6.109837 5.135563 6.663796 4.052130 4.638901 13 H 7.571088 7.276383 8.466805 4.221955 4.272469 14 H 7.032459 7.724374 7.979288 4.108735 3.358601 15 H 5.399594 6.407522 6.002385 4.364747 3.838850 16 H 4.095844 3.963834 4.053003 4.715654 5.024157 17 H 4.971931 3.000602 4.948655 4.822927 5.681689 18 H 6.704741 5.254232 7.217677 4.584120 5.362499 19 Al 3.154923 2.081275 2.272966 6.274723 7.422616 20 Cl 2.268315 3.591756 3.232427 4.190130 5.490782 21 Cl 4.368559 3.618467 3.549361 7.767323 9.048870 22 Cl 2.086205 5.781140 3.579732 3.899931 4.101681 23 Cl 2.091722 6.322172 3.574088 5.802857 6.639524 6 7 8 9 10 6 N 0.000000 7 C 4.411109 0.000000 8 C 3.624712 1.389029 0.000000 9 C 3.948413 2.406372 1.389373 0.000000 10 C 4.940439 2.779660 2.407269 1.390043 0.000000 11 C 5.545762 2.407058 2.778633 2.406099 1.388907 12 C 5.317118 1.389829 2.406116 2.778221 2.406357 13 H 4.656793 1.082934 2.146310 3.387773 3.862587 14 H 3.228269 2.146373 1.083320 2.146862 3.388996 15 H 3.846070 3.387458 2.146268 1.082851 2.147109 16 H 5.522900 3.863080 3.389589 2.148494 1.083426 17 H 6.466960 3.389363 3.861966 3.387376 2.145299 18 H 6.114631 2.146885 3.387502 3.861093 3.387468 19 Al 8.333632 6.965291 7.093625 6.179414 4.925653 20 Cl 6.504070 5.750453 5.898648 5.222475 4.250072 21 Cl 10.020339 8.866166 9.084367 8.227293 6.997166 22 Cl 4.600381 5.762059 5.049786 4.031938 3.840583 23 Cl 7.398426 8.476850 8.167856 7.287253 6.685834 11 12 13 14 15 11 C 0.000000 12 C 1.389343 0.000000 13 H 3.388552 2.147291 0.000000 14 H 3.861944 3.387941 2.471957 0.000000 15 H 3.387493 3.861061 4.281667 2.472099 0.000000 16 H 2.146088 3.387866 4.946002 4.284361 2.474647 17 H 1.083336 2.147750 4.284009 4.945279 4.281467 18 H 2.146312 1.082872 2.473189 4.282240 4.943931 19 Al 4.741388 5.881426 7.882046 8.082884 6.614050 20 Cl 4.046147 4.884194 6.562448 6.791523 5.722954 21 Cl 6.714158 7.738288 9.711401 10.063416 8.653247 22 Cl 4.741433 5.629590 6.674244 5.552267 3.793177 23 Cl 7.064176 7.965729 9.304244 8.797220 7.293189 16 17 18 19 20 16 H 0.000000 17 H 2.469778 0.000000 18 H 4.281609 2.473564 0.000000 19 Al 4.355351 3.976976 6.112534 0.000000 20 Cl 4.045594 3.658787 5.166553 2.260792 0.000000 21 Cl 6.446041 5.888613 7.810692 2.097015 3.584656 22 Cl 3.423424 5.049178 6.471518 4.754701 3.624866 23 Cl 6.184722 6.895720 8.464650 4.368561 3.561385 21 22 23 21 Cl 0.000000 22 Cl 6.327961 0.000000 23 Cl 4.659158 3.614015 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.139747 -1.612025 -0.418325 2 17 0 2.027414 3.050814 -0.263975 3 17 0 2.472375 -0.240949 -1.643491 4 17 0 -3.021931 -1.216706 1.629269 5 6 0 -4.211460 -1.746144 0.665332 6 7 0 -5.059614 -2.113700 -0.026759 7 6 0 -4.251114 2.199459 0.421428 8 6 0 -4.409949 1.389058 -0.695454 9 6 0 -3.320138 1.105922 -1.509398 10 6 0 -2.071591 1.638574 -1.210013 11 6 0 -1.914094 2.453177 -0.096154 12 6 0 -3.002797 2.732190 0.720638 13 1 0 -5.099225 2.414437 1.059579 14 1 0 -5.381835 0.969899 -0.926374 15 1 0 -3.442949 0.467512 -2.375374 16 1 0 -1.220613 1.417032 -1.842917 17 1 0 -0.941025 2.869537 0.134925 18 1 0 -2.878604 3.365009 1.590540 19 13 0 2.623740 1.106948 0.180417 20 17 0 0.981179 -0.049161 1.218002 21 17 0 4.470770 0.764067 1.112289 22 17 0 -0.672743 -1.933139 -1.400170 23 17 0 2.245470 -3.244040 0.281103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720179 0.1367189 0.1081128 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2414.8141440221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2414.7957931600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25402 LenP2D= 55612. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.48D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002010 0.000532 0.002066 Ang= 0.34 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23688300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2787 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2704 945. Error on total polarization charges = 0.01980 SCF Done: E(RwB97XD) = -4031.90737549 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77441-101.74723-101.74444-101.69443-101.69308 Alpha occ. eigenvalues -- -101.69166-101.69136 -56.26709 -56.26706 -14.46140 Alpha occ. eigenvalues -- -10.39058 -10.29054 -10.29036 -10.29016 -10.28975 Alpha occ. eigenvalues -- -10.28950 -10.28920 -9.65823 -9.63475 -9.63195 Alpha occ. eigenvalues -- -9.58192 -9.58045 -9.57907 -9.57869 -7.40586 Alpha occ. eigenvalues -- -7.39544 -7.39542 -7.37663 -7.37600 -7.37378 Alpha occ. eigenvalues -- -7.37323 -7.37317 -7.37038 -7.32494 -7.32351 Alpha occ. eigenvalues -- -7.32210 -7.32174 -7.32127 -7.32112 -7.31982 Alpha occ. eigenvalues -- -7.31963 -7.31841 -7.31829 -7.31803 -7.31792 Alpha occ. eigenvalues -- -4.33381 -4.33372 -2.87457 -2.87450 -2.87329 Alpha occ. eigenvalues -- -2.87316 -2.87159 -2.87149 -1.06465 -1.00425 Alpha occ. eigenvalues -- -0.99081 -0.96587 -0.96194 -0.92767 -0.92436 Alpha occ. eigenvalues -- -0.91632 -0.91584 -0.84945 -0.84921 -0.69959 Alpha occ. eigenvalues -- -0.69922 -0.66162 -0.61868 -0.58253 -0.58226 Alpha occ. eigenvalues -- -0.54975 -0.53781 -0.53067 -0.52971 -0.52686 Alpha occ. eigenvalues -- -0.51199 -0.50914 -0.50708 -0.50649 -0.48927 Alpha occ. eigenvalues -- -0.48428 -0.47967 -0.47475 -0.46750 -0.46380 Alpha occ. eigenvalues -- -0.45293 -0.43621 -0.43513 -0.43135 -0.42688 Alpha occ. eigenvalues -- -0.42634 -0.42367 -0.42297 -0.41688 -0.41597 Alpha occ. eigenvalues -- -0.41407 -0.41304 -0.41190 -0.33661 -0.33637 Alpha virt. eigenvalues -- 0.03720 0.05086 0.05148 0.05515 0.06060 Alpha virt. eigenvalues -- 0.07187 0.08053 0.08126 0.09052 0.10000 Alpha virt. eigenvalues -- 0.10458 0.11728 0.12557 0.12755 0.14078 Alpha virt. eigenvalues -- 0.15749 0.16106 0.16463 0.17401 0.17800 Alpha virt. eigenvalues -- 0.18361 0.18977 0.19466 0.19873 0.20244 Alpha virt. eigenvalues -- 0.20999 0.21612 0.22113 0.22860 0.24012 Alpha virt. eigenvalues -- 0.24323 0.25006 0.25618 0.25911 0.26923 Alpha virt. eigenvalues -- 0.27295 0.28229 0.28839 0.29078 0.29389 Alpha virt. eigenvalues -- 0.29595 0.30311 0.30388 0.30861 0.30971 Alpha virt. eigenvalues -- 0.31286 0.32062 0.32824 0.33485 0.34107 Alpha virt. eigenvalues -- 0.34513 0.35333 0.35959 0.36636 0.37011 Alpha virt. eigenvalues -- 0.37578 0.38759 0.39044 0.39133 0.40149 Alpha virt. eigenvalues -- 0.40356 0.41061 0.41140 0.41400 0.41446 Alpha virt. eigenvalues -- 0.41896 0.42242 0.42524 0.43493 0.43591 Alpha virt. eigenvalues -- 0.43783 0.44647 0.46232 0.46473 0.47445 Alpha virt. eigenvalues -- 0.47737 0.47965 0.48136 0.48981 0.49810 Alpha virt. eigenvalues -- 0.49961 0.50438 0.50910 0.51366 0.51678 Alpha virt. eigenvalues -- 0.52183 0.52517 0.52775 0.53091 0.53966 Alpha virt. eigenvalues -- 0.54252 0.54732 0.55515 0.55652 0.56471 Alpha virt. eigenvalues -- 0.56960 0.57096 0.57625 0.57760 0.58026 Alpha virt. eigenvalues -- 0.58758 0.60008 0.60100 0.60276 0.60752 Alpha virt. eigenvalues -- 0.61146 0.62063 0.63079 0.63360 0.63683 Alpha virt. eigenvalues -- 0.64587 0.64978 0.65884 0.66019 0.66253 Alpha virt. eigenvalues -- 0.66489 0.67065 0.68030 0.68730 0.69232 Alpha virt. eigenvalues -- 0.70401 0.71165 0.71959 0.72534 0.73906 Alpha virt. eigenvalues -- 0.74271 0.74881 0.75173 0.75464 0.76267 Alpha virt. eigenvalues -- 0.76764 0.77606 0.78375 0.78745 0.80485 Alpha virt. eigenvalues -- 0.80746 0.81826 0.82457 0.82967 0.83813 Alpha virt. eigenvalues -- 0.84180 0.84248 0.85351 0.85510 0.86341 Alpha virt. eigenvalues -- 0.87140 0.87385 0.88025 0.88445 0.88920 Alpha virt. eigenvalues -- 0.89814 0.90932 0.92907 0.94543 0.95242 Alpha virt. eigenvalues -- 0.96983 0.97803 1.00009 1.00903 1.01740 Alpha virt. eigenvalues -- 1.04513 1.05459 1.05980 1.07043 1.07321 Alpha virt. eigenvalues -- 1.07715 1.08063 1.08726 1.09588 1.10815 Alpha virt. eigenvalues -- 1.11091 1.11342 1.11667 1.12389 1.12969 Alpha virt. eigenvalues -- 1.13186 1.14447 1.14848 1.15265 1.15882 Alpha virt. eigenvalues -- 1.16114 1.17223 1.17662 1.18031 1.18395 Alpha virt. eigenvalues -- 1.18816 1.19137 1.19319 1.20250 1.21056 Alpha virt. eigenvalues -- 1.21527 1.22086 1.24609 1.25497 1.26343 Alpha virt. eigenvalues -- 1.26630 1.28184 1.28913 1.30220 1.31005 Alpha virt. eigenvalues -- 1.32592 1.33440 1.34168 1.34420 1.35663 Alpha virt. eigenvalues -- 1.37493 1.38397 1.39065 1.41040 1.43255 Alpha virt. eigenvalues -- 1.43549 1.44808 1.45318 1.46385 1.48018 Alpha virt. eigenvalues -- 1.51778 1.54825 1.55342 1.58180 1.58802 Alpha virt. eigenvalues -- 1.60792 1.61277 1.64370 1.66679 1.67106 Alpha virt. eigenvalues -- 1.68176 1.69352 1.69430 1.71422 1.72800 Alpha virt. eigenvalues -- 1.76628 1.77450 1.80669 1.81796 1.81959 Alpha virt. eigenvalues -- 1.82342 1.82894 1.83253 1.83847 1.83908 Alpha virt. eigenvalues -- 1.84704 1.85453 1.86087 1.86388 1.86569 Alpha virt. eigenvalues -- 1.87088 1.87690 1.88228 1.88499 1.89008 Alpha virt. eigenvalues -- 1.89541 1.89805 1.90079 1.90458 1.91058 Alpha virt. eigenvalues -- 1.92290 1.94863 1.95139 1.95605 1.95826 Alpha virt. eigenvalues -- 1.96758 1.97348 1.97809 1.98676 1.98812 Alpha virt. eigenvalues -- 1.99700 2.00628 2.00796 2.01503 2.01642 Alpha virt. eigenvalues -- 2.02221 2.02745 2.04259 2.05178 2.05780 Alpha virt. eigenvalues -- 2.06048 2.06517 2.08200 2.09367 2.10077 Alpha virt. eigenvalues -- 2.10327 2.10486 2.11196 2.12120 2.12553 Alpha virt. eigenvalues -- 2.12822 2.13017 2.13439 2.13564 2.13716 Alpha virt. eigenvalues -- 2.14275 2.14365 2.14529 2.15080 2.15587 Alpha virt. eigenvalues -- 2.16462 2.16509 2.16843 2.17065 2.17131 Alpha virt. eigenvalues -- 2.17660 2.17803 2.18183 2.19091 2.20126 Alpha virt. eigenvalues -- 2.22830 2.25077 2.25513 2.25612 2.26270 Alpha virt. eigenvalues -- 2.27016 2.27894 2.28498 2.30392 2.30945 Alpha virt. eigenvalues -- 2.31381 2.31925 2.32745 2.32802 2.33869 Alpha virt. eigenvalues -- 2.34008 2.34251 2.34967 2.35195 2.35552 Alpha virt. eigenvalues -- 2.35926 2.36754 2.37045 2.37294 2.37503 Alpha virt. eigenvalues -- 2.38061 2.38122 2.38788 2.39208 2.40066 Alpha virt. eigenvalues -- 2.40929 2.41654 2.41879 2.43202 2.44933 Alpha virt. eigenvalues -- 2.45350 2.45815 2.46214 2.47160 2.47988 Alpha virt. eigenvalues -- 2.48577 2.49349 2.50256 2.51625 2.53568 Alpha virt. eigenvalues -- 2.54018 2.54712 2.55434 2.57165 2.59405 Alpha virt. eigenvalues -- 2.60339 2.60880 2.62026 2.66726 2.67950 Alpha virt. eigenvalues -- 2.69196 2.70463 2.70979 2.71429 2.72297 Alpha virt. eigenvalues -- 2.73014 2.73596 2.74327 2.77616 2.78348 Alpha virt. eigenvalues -- 2.78462 2.81290 2.83408 2.84148 2.84870 Alpha virt. eigenvalues -- 2.85271 2.85623 2.86052 2.86578 2.90754 Alpha virt. eigenvalues -- 2.90996 2.91335 2.91850 2.97243 2.97550 Alpha virt. eigenvalues -- 2.98100 2.98484 2.99900 3.00380 3.00948 Alpha virt. eigenvalues -- 3.04354 3.06012 3.06154 3.09363 3.11721 Alpha virt. eigenvalues -- 3.13154 3.13535 3.13670 3.14472 3.14649 Alpha virt. eigenvalues -- 3.15085 3.15791 3.16555 3.20958 3.21478 Alpha virt. eigenvalues -- 3.22938 3.23260 3.24710 3.26818 3.27505 Alpha virt. eigenvalues -- 3.29583 3.31601 3.31862 3.32417 3.34859 Alpha virt. eigenvalues -- 3.35730 3.39323 3.39615 3.39892 3.40054 Alpha virt. eigenvalues -- 3.40443 3.40961 3.42374 3.43882 3.49388 Alpha virt. eigenvalues -- 3.49651 3.49898 3.50339 3.53241 3.59384 Alpha virt. eigenvalues -- 3.59453 3.63177 3.64263 3.64916 3.68014 Alpha virt. eigenvalues -- 3.69312 3.71419 3.72192 3.77284 3.84427 Alpha virt. eigenvalues -- 3.85083 3.85489 3.86045 3.86365 3.86504 Alpha virt. eigenvalues -- 3.86713 3.88181 3.89403 3.90720 3.91154 Alpha virt. eigenvalues -- 3.91827 3.92061 3.93069 3.94450 3.94677 Alpha virt. eigenvalues -- 3.96556 3.97098 3.97731 3.99833 4.00977 Alpha virt. eigenvalues -- 4.02273 4.03593 4.03763 4.07164 4.07483 Alpha virt. eigenvalues -- 4.15669 4.18630 4.18942 4.23591 4.24350 Alpha virt. eigenvalues -- 4.24680 4.30166 4.31999 4.32435 4.33037 Alpha virt. eigenvalues -- 4.35753 4.36105 4.40259 4.40629 4.40798 Alpha virt. eigenvalues -- 4.41087 4.41635 4.48229 4.55272 4.56064 Alpha virt. eigenvalues -- 4.57347 4.57541 4.63879 4.67539 4.67802 Alpha virt. eigenvalues -- 4.69346 4.74201 4.74526 4.75413 4.76212 Alpha virt. eigenvalues -- 4.80480 4.84791 4.85064 4.85848 4.86715 Alpha virt. eigenvalues -- 4.86918 4.90808 4.96328 5.07737 5.07876 Alpha virt. eigenvalues -- 5.11192 5.12822 5.14886 5.22162 5.22671 Alpha virt. eigenvalues -- 5.30191 5.30854 5.31741 5.44194 5.44801 Alpha virt. eigenvalues -- 5.51314 5.53311 5.55531 5.63573 5.63807 Alpha virt. eigenvalues -- 5.64673 5.66501 5.68297 5.87136 5.87384 Alpha virt. eigenvalues -- 5.91740 5.93237 6.26014 6.26373 6.31944 Alpha virt. eigenvalues -- 6.89439 7.79521 7.85972 8.08154 8.09470 Alpha virt. eigenvalues -- 8.13258 8.13762 8.13917 8.14542 8.14877 Alpha virt. eigenvalues -- 8.16146 8.16813 8.17371 8.17833 8.18535 Alpha virt. eigenvalues -- 8.18947 8.19792 8.20311 8.21294 8.22493 Alpha virt. eigenvalues -- 8.22650 8.24079 8.25050 8.25409 8.27557 Alpha virt. eigenvalues -- 8.28740 8.29817 8.30154 8.30293 8.30597 Alpha virt. eigenvalues -- 8.32285 8.32511 8.34094 8.35207 8.35457 Alpha virt. eigenvalues -- 8.36034 8.45174 8.49526 9.43160 9.46538 Alpha virt. eigenvalues -- 9.49036 9.54129 9.55638 9.61125 10.80431 Alpha virt. eigenvalues -- 10.82514 10.84136 10.84495 10.85672 10.86368 Alpha virt. eigenvalues -- 10.87334 10.87651 10.89200 10.89530 10.93181 Alpha virt. eigenvalues -- 10.94086 11.03504 11.07832 11.09167 11.10148 Alpha virt. eigenvalues -- 11.20637 11.23015 11.27622 11.28608 11.44121 Alpha virt. eigenvalues -- 22.48315 22.65942 23.28005 23.28508 23.38546 Alpha virt. eigenvalues -- 23.38963 24.24867 24.96679 24.99676 25.03802 Alpha virt. eigenvalues -- 25.23110 25.29697 25.47267 26.65561 32.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928117 -0.001468 0.273860 0.001906 -0.000207 -0.000039 2 Cl -0.001468 16.773197 -0.011304 0.000000 -0.000000 -0.000000 3 Cl 0.273860 -0.011304 16.641796 -0.000001 0.000001 -0.000000 4 Cl 0.001906 0.000000 -0.000001 16.509100 0.404750 -0.050216 5 C -0.000207 -0.000000 0.000001 0.404750 4.776890 0.849711 6 N -0.000039 -0.000000 -0.000000 -0.050216 0.849711 6.304837 7 C -0.000004 -0.000004 0.000000 0.005087 -0.001665 -0.001064 8 C -0.000097 0.000006 -0.000001 -0.006167 0.004505 -0.002956 9 C 0.000132 -0.000045 -0.000092 0.001316 0.000609 -0.001345 10 C 0.000484 0.000433 -0.000374 -0.000192 -0.001207 -0.000111 11 C 0.000547 -0.006310 0.000092 0.001133 0.000139 0.000053 12 C -0.000037 0.000002 0.000006 -0.003689 -0.000198 0.000060 13 H 0.000000 0.000000 -0.000000 0.000143 0.000055 -0.000000 14 H -0.000002 0.000000 0.000000 -0.000126 -0.000491 0.002149 15 H 0.000050 -0.000001 -0.000001 -0.000188 0.000496 0.000503 16 H 0.000296 0.001209 0.000498 -0.000013 -0.000044 -0.000006 17 H 0.000129 0.006477 0.000139 -0.000073 -0.000001 0.000001 18 H -0.000004 0.000004 -0.000000 -0.000208 0.000004 0.000001 19 Al 0.014779 0.481710 0.272663 -0.000014 0.000001 -0.000000 20 Cl 0.268879 -0.012163 -0.039420 -0.000275 -0.000022 -0.000001 21 Cl -0.000849 -0.014113 -0.014633 0.000000 0.000000 0.000000 22 Cl 0.481033 0.000005 -0.011926 -0.002128 0.002326 -0.000176 23 Cl 0.487092 -0.000005 -0.013557 -0.000010 -0.000003 0.000000 7 8 9 10 11 12 1 Al -0.000004 -0.000097 0.000132 0.000484 0.000547 -0.000037 2 Cl -0.000004 0.000006 -0.000045 0.000433 -0.006310 0.000002 3 Cl 0.000000 -0.000001 -0.000092 -0.000374 0.000092 0.000006 4 Cl 0.005087 -0.006167 0.001316 -0.000192 0.001133 -0.003689 5 C -0.001665 0.004505 0.000609 -0.001207 0.000139 -0.000198 6 N -0.001064 -0.002956 -0.001345 -0.000111 0.000053 0.000060 7 C 4.955161 0.433939 -0.051584 -0.034147 -0.042238 0.468401 8 C 0.433939 5.068633 0.420792 -0.021102 -0.049556 -0.030030 9 C -0.051584 0.420792 4.972502 0.437419 -0.036927 -0.026177 10 C -0.034147 -0.021102 0.437419 5.035154 0.418337 -0.030135 11 C -0.042238 -0.049556 -0.036927 0.418337 4.991339 0.472786 12 C 0.468401 -0.030030 -0.026177 -0.030135 0.472786 4.924777 13 H 0.444431 -0.040153 0.007288 -0.002541 0.008391 -0.038518 14 H -0.039509 0.451744 -0.044416 0.008503 -0.003154 0.007864 15 H 0.008061 -0.039946 0.448589 -0.043507 0.008825 -0.002979 16 H -0.001939 0.006538 -0.035144 0.439119 -0.036942 0.006460 17 H 0.005170 -0.001478 0.003676 -0.047065 0.427775 -0.018553 18 H -0.035392 0.006793 -0.001985 0.007107 -0.034981 0.438798 19 Al -0.000021 0.000019 -0.000185 0.000623 0.000014 0.000214 20 Cl -0.000139 0.000082 -0.000346 0.000442 -0.002421 0.000957 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000002 0.000000 22 Cl 0.000148 -0.001045 -0.000957 -0.003032 0.000486 -0.000116 23 Cl 0.000000 -0.000000 0.000004 -0.000021 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000050 0.000296 0.000129 -0.000004 2 Cl 0.000000 0.000000 -0.000001 0.001209 0.006477 0.000004 3 Cl -0.000000 0.000000 -0.000001 0.000498 0.000139 -0.000000 4 Cl 0.000143 -0.000126 -0.000188 -0.000013 -0.000073 -0.000208 5 C 0.000055 -0.000491 0.000496 -0.000044 -0.000001 0.000004 6 N -0.000000 0.002149 0.000503 -0.000006 0.000001 0.000001 7 C 0.444431 -0.039509 0.008061 -0.001939 0.005170 -0.035392 8 C -0.040153 0.451744 -0.039946 0.006538 -0.001478 0.006793 9 C 0.007288 -0.044416 0.448589 -0.035144 0.003676 -0.001985 10 C -0.002541 0.008503 -0.043507 0.439119 -0.047065 0.007107 11 C 0.008391 -0.003154 0.008825 -0.036942 0.427775 -0.034981 12 C -0.038518 0.007864 -0.002979 0.006460 -0.018553 0.438798 13 H 0.488542 -0.004214 -0.000121 0.000036 -0.000190 -0.004102 14 H -0.004214 0.482524 -0.004239 -0.000117 0.000040 -0.000123 15 H -0.000121 -0.004239 0.488402 -0.004004 -0.000092 0.000028 16 H 0.000036 -0.000117 -0.004004 0.490203 -0.004611 -0.000114 17 H -0.000190 0.000040 -0.000092 -0.004611 0.486254 -0.003518 18 H -0.004102 -0.000123 0.000028 -0.000114 -0.003518 0.486706 19 Al 0.000000 0.000000 -0.000010 0.000535 -0.000278 0.000003 20 Cl -0.000001 0.000000 0.000001 -0.000333 0.000262 0.000001 21 Cl 0.000000 0.000000 -0.000000 -0.000003 -0.000005 -0.000000 22 Cl 0.000000 -0.000015 0.001602 0.001370 0.000022 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000006 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014779 0.268879 -0.000849 0.481033 0.487092 2 Cl 0.481710 -0.012163 -0.014113 0.000005 -0.000005 3 Cl 0.272663 -0.039420 -0.014633 -0.011926 -0.013557 4 Cl -0.000014 -0.000275 0.000000 -0.002128 -0.000010 5 C 0.000001 -0.000022 0.000000 0.002326 -0.000003 6 N -0.000000 -0.000001 0.000000 -0.000176 0.000000 7 C -0.000021 -0.000139 0.000000 0.000148 0.000000 8 C 0.000019 0.000082 0.000000 -0.001045 -0.000000 9 C -0.000185 -0.000346 -0.000000 -0.000957 0.000004 10 C 0.000623 0.000442 -0.000004 -0.003032 -0.000021 11 C 0.000014 -0.002421 0.000002 0.000486 0.000008 12 C 0.000214 0.000957 0.000000 -0.000116 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000015 -0.000000 15 H -0.000010 0.000001 -0.000000 0.001602 0.000000 16 H 0.000535 -0.000333 -0.000003 0.001370 -0.000006 17 H -0.000278 0.000262 -0.000005 0.000022 0.000001 18 H 0.000003 0.000001 -0.000000 -0.000001 -0.000000 19 Al 10.927303 0.277931 0.483241 -0.001534 -0.001206 20 Cl 0.277931 16.636306 -0.013415 -0.010998 -0.014209 21 Cl 0.483241 -0.013415 16.790326 -0.000005 -0.000081 22 Cl -0.001534 -0.010998 -0.000005 16.779334 -0.014064 23 Cl -0.001206 -0.014209 -0.000081 -0.014064 16.780392 Mulliken charges: 1 1 Al 0.545405 2 Cl -0.217630 3 Cl -0.097744 4 Cl 0.139865 5 C -0.035647 6 N -0.101399 7 C -0.112695 8 C -0.200520 9 C -0.093122 10 C -0.164182 11 C -0.117395 12 C -0.169892 13 H 0.140954 14 H 0.143582 15 H 0.138532 16 H 0.137013 17 H 0.145919 18 H 0.140985 19 Al 0.544213 20 Cl -0.091120 21 Cl -0.230460 22 Cl -0.220330 23 Cl -0.224333 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.545405 2 Cl -0.217630 3 Cl -0.097744 4 Cl 0.139865 5 C -0.035647 6 N -0.101399 7 C 0.028259 8 C -0.056938 9 C 0.045410 10 C -0.027168 11 C 0.028525 12 C -0.028907 19 Al 0.544213 20 Cl -0.091120 21 Cl -0.230460 22 Cl -0.220330 23 Cl -0.224333 Electronic spatial extent (au): = 9567.8464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0657 Y= 1.7663 Z= 2.0505 Tot= 3.4047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.3728 YY= -175.3918 ZZ= -150.5132 XY= -9.3929 XZ= -15.4383 YZ= 0.9885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2802 YY= -4.2992 ZZ= 20.5794 XY= -9.3929 XZ= -15.4383 YZ= 0.9885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.0528 YYY= -3.0533 ZZZ= 11.9046 XYY= 26.0528 XXY= 57.6628 XXZ= 14.2018 XZZ= 2.9841 YZZ= -7.2370 YYZ= 25.2657 XYZ= -0.0441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8914.4864 YYYY= -3719.5418 ZZZZ= -1134.4221 XXXY= -396.5698 XXXZ= -260.1275 YYYX= 10.2021 YYYZ= 38.8607 ZZZX= -55.5046 ZZZY= 8.4259 XXYY= -2185.9792 XXZZ= -1486.2246 YYZZ= -776.1598 XXYZ= 0.8550 YYXZ= -91.9008 ZZXY= 18.0824 N-N= 2.414795793160D+03 E-N=-1.440197361871D+04 KE= 4.024798049063D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25402 LenP2D= 55612. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000249606 0.000896227 -0.000768242 2 17 0.000318313 -0.000900893 -0.000302674 3 17 0.000021732 -0.000191927 0.001303196 4 17 0.000225236 0.000057495 0.000270676 5 6 0.009745416 0.001327030 -0.004723083 6 7 -0.010267025 -0.001463117 0.004403048 7 6 -0.000771140 -0.000064233 -0.000268975 8 6 -0.000033614 0.000115524 -0.000123341 9 6 -0.000807080 -0.000264128 0.000184117 10 6 0.000620909 0.000153864 0.000269937 11 6 -0.000043531 0.000001441 0.000274721 12 6 0.000560732 0.000321189 -0.000182608 13 1 -0.000299780 0.000166765 -0.000442510 14 1 -0.000963078 -0.000182237 -0.000179078 15 1 -0.000240594 -0.000264362 0.000315373 16 1 0.000373029 -0.000178338 0.000624108 17 1 0.000873764 0.000211030 0.000232819 18 1 0.000204142 0.000330000 -0.000280267 19 13 -0.002543048 0.002136792 -0.000982346 20 17 0.000401076 0.000289229 0.000328193 21 17 0.002557251 -0.001167426 -0.000080133 22 17 -0.000687052 -0.000281905 0.000413535 23 17 0.000504735 -0.001048021 -0.000286466 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267025 RMS 0.002008578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 68 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 64 65 66 67 68 DE= -6.65D-05 DEPred=-2.28D-04 R= 2.92D-01 Trust test= 2.92D-01 RLast= 2.99D-01 DXMaxT set to 2.86D-01 ITU= 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 1 ITU= -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 -1 ITU= -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 0 ITU= 0 -1 0 1 0 -1 1 0 Eigenvalues --- -0.00072 0.00032 0.00094 0.00106 0.00183 Eigenvalues --- 0.00206 0.00281 0.00366 0.00481 0.00891 Eigenvalues --- 0.01234 0.01585 0.01588 0.02131 0.02409 Eigenvalues --- 0.02973 0.03235 0.03251 0.03567 0.04592 Eigenvalues --- 0.05665 0.06324 0.06715 0.06785 0.06794 Eigenvalues --- 0.07050 0.07087 0.07105 0.07673 0.09468 Eigenvalues --- 0.09522 0.09553 0.10686 0.11284 0.12699 Eigenvalues --- 0.12758 0.16698 0.18242 0.20383 0.26889 Eigenvalues --- 0.27614 0.29747 0.29762 0.31061 0.33953 Eigenvalues --- 0.42345 0.43389 0.43553 0.58907 0.60507 Eigenvalues --- 0.64001 0.66117 0.67263 0.67312 0.76430 Eigenvalues --- 0.99205 1.07742 1.21587 1.21695 1.46730 Eigenvalues --- 1.57561 1.57615 2.93897 RFO step: Lambda=-1.30315755D-03 EMin=-7.23216275D-04 Quartic linear search produced a step of -0.23142. Maximum step size ( 0.286) exceeded in Quadratic search. -- Step size scaled by 0.284 B after Tr= 0.000583 0.004214 -0.006970 Rot= 0.999999 -0.000842 0.000600 0.000056 Ang= -0.12 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.74130 0.00025 -0.00053 0.00014 0.00198 -3.73932 Y1 5.42286 0.00090 0.00409 0.01795 0.02831 5.45118 Z1 -0.98371 -0.00077 -0.00146 0.00883 0.00508 -0.97863 X2 -7.16231 0.00032 -0.00350 0.05058 0.05038 -7.11193 Y2 -2.73880 -0.00090 0.00300 0.02372 0.03598 -2.70282 Z2 -2.47544 -0.00030 0.01649 -0.05055 -0.05414 -2.52958 X3 -6.02930 0.00002 -0.00152 -0.00504 -0.00054 -6.02984 Y3 3.73752 -0.00019 0.00015 0.04330 0.05538 3.79290 Z3 -4.19928 0.00130 0.00524 0.01982 0.01723 -4.18205 X4 2.51915 0.00023 -0.01006 -0.03859 -0.05308 2.46607 Y4 2.47742 0.00006 0.00295 -0.04856 -0.04910 2.42832 Z4 4.44866 0.00027 0.00748 -0.05406 -0.04649 4.40217 X5 5.31902 0.00975 -0.00435 -0.05453 -0.06193 5.25708 Y5 3.10604 0.00133 -0.00730 0.01695 0.00767 3.11371 Z5 3.38203 -0.00472 0.01287 -0.07518 -0.05772 3.32431 X6 7.31399 -0.01027 -0.00329 -0.07595 -0.08134 7.23265 Y6 3.53701 -0.00146 -0.01001 0.07890 0.06796 3.60497 Z6 2.60988 0.00440 0.02147 -0.06883 -0.03958 2.57030 X7 4.02063 -0.00077 0.00308 0.02536 0.02640 4.04703 Y7 -4.07654 -0.00006 0.00766 -0.03391 -0.02552 -4.10206 Z7 1.78945 -0.00027 0.00021 0.00646 -0.00236 1.78709 X8 5.16361 -0.00003 0.00071 0.00706 0.00798 5.17158 Y8 -2.45158 0.00012 0.00734 -0.02331 -0.01247 -2.46405 Z8 0.07389 -0.00012 -0.00208 0.00375 -0.00325 0.07064 X9 3.72968 -0.00081 0.00047 -0.01344 -0.01040 3.71928 Y9 -1.29884 -0.00026 -0.00285 -0.00990 -0.00596 -1.30480 Z9 -1.79921 0.00018 -0.00772 0.02771 0.01527 -1.78394 X10 1.15269 0.00062 0.00273 -0.01548 -0.01006 1.14263 Y10 -1.78028 0.00015 -0.01267 -0.00548 -0.01082 -1.79110 Z10 -1.96474 0.00027 -0.01108 0.05497 0.03526 -1.92948 X11 0.01201 -0.00004 0.00505 0.00227 0.00777 0.01978 Y11 -3.41293 0.00000 -0.01234 -0.01495 -0.02272 -3.43565 Z11 -0.25532 0.00027 -0.00876 0.05837 0.03686 -0.21846 X12 1.44411 0.00056 0.00531 0.02309 0.02648 1.47059 Y12 -4.55819 0.00032 -0.00215 -0.02954 -0.03043 -4.58861 Z12 1.62367 -0.00018 -0.00316 0.03357 0.01746 1.64114 X13 5.13622 -0.00030 0.00327 0.04184 0.04122 5.17744 Y13 -4.96472 0.00017 0.01567 -0.04505 -0.03122 -4.99595 Z13 3.25728 -0.00044 0.00466 -0.01261 -0.01712 3.24016 X14 7.17023 -0.00096 -0.00112 0.00826 0.00726 7.17749 Y14 -2.06894 -0.00018 0.01496 -0.02556 -0.00752 -2.07646 Z14 0.20794 -0.00018 0.00052 -0.01643 -0.01777 0.19017 X15 4.61908 -0.00024 -0.00129 -0.02704 -0.02402 4.59506 Y15 -0.02038 -0.00026 -0.00342 -0.00248 0.00303 -0.01735 Z15 -3.12654 0.00032 -0.00977 0.02554 0.01427 -3.11227 X16 0.03186 0.00037 0.00260 -0.03067 -0.02354 0.00832 Y16 -0.87984 -0.00018 -0.02099 0.00525 -0.00586 -0.88570 Z16 -3.42239 0.00062 -0.01571 0.07415 0.04998 -3.37241 X17 -1.99575 0.00087 0.00682 0.00065 0.00801 -1.98773 Y17 -3.78996 0.00021 -0.02004 -0.01116 -0.02622 -3.81618 Z17 -0.38878 0.00023 -0.01139 0.07971 0.05253 -0.33625 X18 0.55241 0.00020 0.00721 0.03715 0.04069 0.59310 Y18 -5.82657 0.00033 -0.00203 -0.03722 -0.04013 -5.86670 Z18 2.95917 -0.00028 -0.00139 0.03598 0.01845 2.97762 X19 -7.71235 -0.00254 -0.00551 0.01229 0.00912 -7.70323 Y19 0.99162 0.00214 0.00709 0.01191 0.02638 1.01800 Z19 -1.35730 -0.00098 0.00733 -0.01279 -0.01998 -1.37728 X20 -4.85963 0.00040 -0.00489 0.00181 -0.00418 -4.86381 Y20 2.18354 0.00029 0.01209 0.01455 0.02870 2.21224 Z20 1.59120 0.00033 0.00810 0.00571 0.00472 1.59592 X21 -11.33991 0.00256 -0.00417 0.01117 0.00831 -11.33160 Y21 2.25288 -0.00117 0.01091 -0.02930 -0.01223 2.24065 Z21 -0.38072 -0.00008 0.00147 -0.01509 -0.03044 -0.41116 X22 0.10016 -0.00069 -0.00150 -0.00514 -0.00321 0.09695 Y22 5.40002 -0.00028 -0.00296 -0.01838 -0.01398 5.38604 Z22 -1.86964 0.00041 -0.00433 -0.00075 -0.00287 -1.87251 X23 -5.44430 0.00050 0.00448 0.03101 0.03669 -5.40761 Y23 8.75866 -0.00105 0.01086 0.02560 0.04076 8.79942 Z23 0.27991 -0.00029 -0.00897 0.03222 0.02460 0.30452 Item Value Threshold Converged? Maximum Force 0.010267 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.081335 0.001800 NO RMS Displacement 0.031176 0.001200 NO Predicted change in Energy=-3.523783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.978763 2.884638 -0.517869 2 17 0 -3.763472 -1.430270 -1.338596 3 17 0 -3.190851 2.007115 -2.213046 4 17 0 1.304989 1.285014 2.329527 5 6 0 2.781928 1.647706 1.759147 6 7 0 3.827355 1.907668 1.360145 7 6 0 2.141597 -2.170718 0.945687 8 6 0 2.736684 -1.303918 0.037379 9 6 0 1.968161 -0.690471 -0.944021 10 6 0 0.604653 -0.947811 -1.021038 11 6 0 0.010468 -1.818068 -0.115605 12 6 0 0.778201 -2.428190 0.868452 13 1 0 2.739786 -2.643740 1.714620 14 1 0 3.798166 -1.098813 0.100635 15 1 0 2.431603 -0.009181 -1.646944 16 1 0 0.004402 -0.468692 -1.784600 17 1 0 -1.051863 -2.019435 -0.177936 18 1 0 0.313856 -3.104524 1.575689 19 13 0 -4.076374 0.538703 -0.728827 20 17 0 -2.573817 1.170669 0.844522 21 17 0 -5.996425 1.185703 -0.217576 22 17 0 0.051302 2.850167 -0.990890 23 17 0 -2.861585 4.656453 0.161143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.741014 0.000000 3 Cl 2.261156 3.592795 0.000000 4 Cl 4.631359 6.820351 6.431872 0.000000 5 C 5.420239 7.868431 7.182033 1.624263 0.000000 6 N 6.180001 8.720417 7.876090 2.773036 1.148781 7 C 6.684010 6.374641 7.474416 3.815365 3.956274 8 C 6.331488 6.645396 7.152834 3.742494 3.417399 9 C 5.342397 5.792633 5.958423 3.880522 3.665570 10 C 4.649180 4.406146 4.955635 4.086840 4.382541 11 C 5.121943 3.986065 5.411075 4.157352 4.817393 12 C 6.144011 5.147203 6.702309 4.024938 4.628303 13 H 7.603399 7.286082 8.498792 4.227513 4.291884 14 H 7.044383 7.704519 7.990386 4.106887 3.365527 15 H 5.394471 6.363452 5.999826 4.330880 3.803874 16 H 4.096629 3.914132 4.064829 4.657581 4.975132 17 H 5.002462 3.007834 4.993000 4.770902 5.647846 18 H 6.746047 5.284012 7.264045 4.562747 5.358052 19 Al 3.154026 2.084846 2.267882 6.234547 7.379445 20 Cl 2.268896 3.598078 3.229412 4.154931 5.454183 21 Cl 4.372432 3.617469 3.539472 7.733579 9.010015 22 Cl 2.084731 5.744175 3.565945 3.878996 4.057701 23 Cl 2.092788 6.333310 3.572699 5.781767 6.592073 6 7 8 9 10 6 N 0.000000 7 C 4.432470 0.000000 8 C 3.640543 1.389422 0.000000 9 C 3.939049 2.406701 1.389277 0.000000 10 C 4.920325 2.779516 2.406785 1.389715 0.000000 11 C 5.534218 2.406743 2.778490 2.406306 1.389321 12 C 5.323416 1.389642 2.406309 2.778620 2.406619 13 H 4.692949 1.082976 2.146688 3.388073 3.862485 14 H 3.259777 2.146466 1.082965 2.146385 3.388137 15 H 3.829493 3.387932 2.146244 1.083068 2.147215 16 H 5.491036 3.862508 3.388595 2.147582 1.082997 17 H 6.449387 3.388746 3.861530 3.387266 2.145517 18 H 6.124802 2.146982 3.388019 3.861776 3.388062 19 Al 8.288956 6.986281 7.099301 6.171999 4.920073 20 Cl 6.464057 5.780158 5.914091 5.224202 4.250993 21 Cl 9.975825 8.879535 9.084625 8.214765 6.983671 22 Cl 4.546893 5.773123 5.052231 4.026494 3.838195 23 Cl 7.330439 8.500448 8.178139 7.289542 6.694784 11 12 13 14 15 11 C 0.000000 12 C 1.389256 0.000000 13 H 3.388308 2.147155 0.000000 14 H 3.861443 3.387768 2.472229 0.000000 15 H 3.388062 3.861678 4.282055 2.471603 0.000000 16 H 2.146252 3.387784 4.945473 4.282967 2.474147 17 H 1.083043 2.147357 4.283471 4.944484 4.281780 18 H 2.146506 1.083157 2.473208 4.282414 4.944832 19 Al 4.757383 5.909370 7.909388 8.085656 6.595216 20 Cl 4.066069 4.918168 6.598572 6.804857 5.714339 21 Cl 6.716830 7.754691 9.732389 10.062518 8.631483 22 Cl 4.749759 5.643278 6.688105 5.552014 3.777844 23 Cl 7.088350 7.996280 9.331745 8.802217 7.283897 16 17 18 19 20 16 H 0.000000 17 H 2.470196 0.000000 18 H 4.281929 2.473420 0.000000 19 Al 4.333848 3.999402 6.152887 0.000000 20 Cl 4.030757 3.679473 5.210617 2.265499 0.000000 21 Cl 6.418919 5.892637 7.838463 2.089637 3.583647 22 Cl 3.412771 5.058744 6.489577 4.738064 3.616726 23 Cl 6.186026 6.925139 8.503948 4.384475 3.563778 21 22 23 21 Cl 0.000000 22 Cl 6.320084 0.000000 23 Cl 4.692202 3.615904 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.153995 -1.613116 -0.411244 2 17 0 1.985324 3.053027 -0.296306 3 17 0 2.478638 -0.245830 -1.631357 4 17 0 -2.988228 -1.202731 1.619289 5 6 0 -4.159521 -1.770081 0.647479 6 7 0 -4.988921 -2.175542 -0.036186 7 6 0 -4.288273 2.177483 0.418852 8 6 0 -4.428474 1.360528 -0.696237 9 6 0 -3.328065 1.083512 -1.497770 10 6 0 -2.087601 1.627900 -1.187607 11 6 0 -1.948416 2.448459 -0.075167 12 6 0 -3.047897 2.722009 0.728789 13 1 0 -5.144887 2.387996 1.047130 14 1 0 -5.393783 0.931602 -0.935011 15 1 0 -3.436779 0.440555 -2.362537 16 1 0 -1.228824 1.411083 -1.810804 17 1 0 -0.981620 2.873807 0.164342 18 1 0 -2.938140 3.359689 1.597435 19 13 0 2.613329 1.121241 0.173156 20 17 0 0.984116 -0.050229 1.224731 21 17 0 4.459474 0.815580 1.103156 22 17 0 -0.656906 -1.927635 -1.395020 23 17 0 2.255273 -3.246913 0.294205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2720742 0.1375009 0.1084285 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2417.8456470643 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2417.8272361698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25414 LenP2D= 55662. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.51D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 0.001770 -0.000226 -0.003712 Ang= 0.47 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23486412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 2792 1848. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2775 990. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90756758 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77399-101.74657-101.74504-101.69415-101.69282 Alpha occ. eigenvalues -- -101.69179-101.69152 -56.26684 -56.26641 -14.46015 Alpha occ. eigenvalues -- -10.38928 -10.29055 -10.29035 -10.29017 -10.28975 Alpha occ. eigenvalues -- -10.28952 -10.28921 -9.65772 -9.63407 -9.63268 Alpha occ. eigenvalues -- -9.58159 -9.58023 -9.57922 -9.57892 -7.40540 Alpha occ. eigenvalues -- -7.39492 -7.39491 -7.37594 -7.37531 -7.37451 Alpha occ. eigenvalues -- -7.37393 -7.37249 -7.37110 -7.32463 -7.32328 Alpha occ. eigenvalues -- -7.32225 -7.32195 -7.32095 -7.32079 -7.31960 Alpha occ. eigenvalues -- -7.31941 -7.31856 -7.31844 -7.31826 -7.31814 Alpha occ. eigenvalues -- -4.33363 -4.33317 -2.87439 -2.87394 -2.87310 Alpha occ. eigenvalues -- -2.87263 -2.87140 -2.87094 -1.06484 -1.00498 Alpha occ. eigenvalues -- -0.99109 -0.96615 -0.96194 -0.92765 -0.92423 Alpha occ. eigenvalues -- -0.91675 -0.91578 -0.84940 -0.84929 -0.69953 Alpha occ. eigenvalues -- -0.69933 -0.66060 -0.61870 -0.58276 -0.58246 Alpha occ. eigenvalues -- -0.54978 -0.53783 -0.53086 -0.52968 -0.52691 Alpha occ. eigenvalues -- -0.51202 -0.50922 -0.50708 -0.50668 -0.48906 Alpha occ. eigenvalues -- -0.48431 -0.47953 -0.47483 -0.46776 -0.46382 Alpha occ. eigenvalues -- -0.45297 -0.43609 -0.43517 -0.43124 -0.42698 Alpha occ. eigenvalues -- -0.42639 -0.42374 -0.42316 -0.41730 -0.41693 Alpha occ. eigenvalues -- -0.41442 -0.41331 -0.41179 -0.33660 -0.33643 Alpha virt. eigenvalues -- 0.03760 0.05078 0.05125 0.05586 0.06090 Alpha virt. eigenvalues -- 0.07198 0.08131 0.08315 0.09122 0.09996 Alpha virt. eigenvalues -- 0.10458 0.11790 0.12583 0.12804 0.14085 Alpha virt. eigenvalues -- 0.15804 0.16106 0.16463 0.17384 0.17808 Alpha virt. eigenvalues -- 0.18340 0.18990 0.19430 0.19858 0.20207 Alpha virt. eigenvalues -- 0.20975 0.21663 0.22111 0.22811 0.24073 Alpha virt. eigenvalues -- 0.24360 0.24975 0.25638 0.25944 0.26941 Alpha virt. eigenvalues -- 0.27324 0.28250 0.28846 0.29057 0.29369 Alpha virt. eigenvalues -- 0.29579 0.30298 0.30432 0.30838 0.30992 Alpha virt. eigenvalues -- 0.31321 0.32042 0.32849 0.33486 0.34056 Alpha virt. eigenvalues -- 0.34521 0.35364 0.35869 0.36625 0.36961 Alpha virt. eigenvalues -- 0.37562 0.38747 0.39001 0.39123 0.40150 Alpha virt. eigenvalues -- 0.40379 0.41064 0.41185 0.41413 0.41445 Alpha virt. eigenvalues -- 0.41889 0.42277 0.42545 0.43495 0.43727 Alpha virt. eigenvalues -- 0.43851 0.44659 0.46386 0.46500 0.47432 Alpha virt. eigenvalues -- 0.47698 0.47953 0.48150 0.49009 0.49861 Alpha virt. eigenvalues -- 0.49986 0.50446 0.51011 0.51471 0.51788 Alpha virt. eigenvalues -- 0.52216 0.52515 0.52786 0.53132 0.53994 Alpha virt. eigenvalues -- 0.54362 0.54704 0.55572 0.55669 0.56573 Alpha virt. eigenvalues -- 0.56924 0.57174 0.57579 0.57851 0.58073 Alpha virt. eigenvalues -- 0.58817 0.60061 0.60175 0.60398 0.60760 Alpha virt. eigenvalues -- 0.61175 0.62082 0.63093 0.63348 0.63756 Alpha virt. eigenvalues -- 0.64709 0.65050 0.65956 0.66066 0.66295 Alpha virt. eigenvalues -- 0.66507 0.67331 0.68053 0.68793 0.69282 Alpha virt. eigenvalues -- 0.70397 0.71321 0.72102 0.72599 0.74062 Alpha virt. eigenvalues -- 0.74397 0.74870 0.75143 0.75318 0.76271 Alpha virt. eigenvalues -- 0.76822 0.77581 0.78281 0.78742 0.80723 Alpha virt. eigenvalues -- 0.80851 0.81893 0.82579 0.82932 0.83846 Alpha virt. eigenvalues -- 0.84175 0.84371 0.85278 0.85655 0.86337 Alpha virt. eigenvalues -- 0.87160 0.87364 0.87963 0.88470 0.88850 Alpha virt. eigenvalues -- 0.89809 0.91079 0.92928 0.94533 0.95287 Alpha virt. eigenvalues -- 0.96961 0.97887 0.99967 1.00982 1.01789 Alpha virt. eigenvalues -- 1.04676 1.05542 1.06097 1.07143 1.07394 Alpha virt. eigenvalues -- 1.07770 1.08064 1.08783 1.09619 1.10771 Alpha virt. eigenvalues -- 1.11110 1.11480 1.11689 1.12436 1.13005 Alpha virt. eigenvalues -- 1.13213 1.14504 1.14914 1.15332 1.15981 Alpha virt. eigenvalues -- 1.16126 1.17288 1.17677 1.18059 1.18504 Alpha virt. eigenvalues -- 1.18853 1.19237 1.19559 1.20295 1.21134 Alpha virt. eigenvalues -- 1.21554 1.22133 1.24701 1.25649 1.26305 Alpha virt. eigenvalues -- 1.26745 1.28255 1.28881 1.30199 1.31098 Alpha virt. eigenvalues -- 1.32593 1.33275 1.34189 1.34501 1.35734 Alpha virt. eigenvalues -- 1.37483 1.38424 1.39075 1.41062 1.43306 Alpha virt. eigenvalues -- 1.43569 1.44900 1.45500 1.46318 1.48006 Alpha virt. eigenvalues -- 1.51697 1.54744 1.55297 1.58203 1.58764 Alpha virt. eigenvalues -- 1.60991 1.61304 1.64465 1.66672 1.67116 Alpha virt. eigenvalues -- 1.68080 1.69224 1.69530 1.71231 1.72741 Alpha virt. eigenvalues -- 1.76613 1.77490 1.80931 1.81747 1.81963 Alpha virt. eigenvalues -- 1.82366 1.83055 1.83312 1.83859 1.84024 Alpha virt. eigenvalues -- 1.84865 1.85538 1.86164 1.86454 1.86598 Alpha virt. eigenvalues -- 1.87240 1.87725 1.88278 1.88571 1.88948 Alpha virt. eigenvalues -- 1.89714 1.89866 1.90100 1.90651 1.91146 Alpha virt. eigenvalues -- 1.92486 1.94855 1.95134 1.95633 1.95888 Alpha virt. eigenvalues -- 1.96830 1.97377 1.97834 1.98724 1.98849 Alpha virt. eigenvalues -- 1.99704 2.00707 2.00799 2.01549 2.01648 Alpha virt. eigenvalues -- 2.02099 2.02847 2.04271 2.04965 2.05775 Alpha virt. eigenvalues -- 2.06149 2.06547 2.08238 2.09394 2.10168 Alpha virt. eigenvalues -- 2.10347 2.10539 2.11101 2.12204 2.12617 Alpha virt. eigenvalues -- 2.12865 2.13109 2.13460 2.13582 2.13724 Alpha virt. eigenvalues -- 2.14299 2.14431 2.14577 2.15205 2.15550 Alpha virt. eigenvalues -- 2.16464 2.16494 2.16869 2.17095 2.17162 Alpha virt. eigenvalues -- 2.17652 2.17884 2.18200 2.19132 2.20050 Alpha virt. eigenvalues -- 2.22821 2.25124 2.25507 2.25676 2.26373 Alpha virt. eigenvalues -- 2.27078 2.27961 2.28465 2.30703 2.31030 Alpha virt. eigenvalues -- 2.31529 2.32003 2.32815 2.32924 2.33923 Alpha virt. eigenvalues -- 2.34044 2.34279 2.35081 2.35288 2.35678 Alpha virt. eigenvalues -- 2.36038 2.36761 2.37135 2.37290 2.37570 Alpha virt. eigenvalues -- 2.38141 2.38226 2.38951 2.39260 2.40128 Alpha virt. eigenvalues -- 2.41106 2.41825 2.42059 2.43319 2.44965 Alpha virt. eigenvalues -- 2.45494 2.45883 2.46247 2.47227 2.48106 Alpha virt. eigenvalues -- 2.48668 2.49453 2.50065 2.51751 2.53719 Alpha virt. eigenvalues -- 2.54184 2.54951 2.55532 2.57252 2.59560 Alpha virt. eigenvalues -- 2.60355 2.60873 2.61642 2.66688 2.68012 Alpha virt. eigenvalues -- 2.69437 2.70537 2.70975 2.71451 2.72443 Alpha virt. eigenvalues -- 2.73076 2.73618 2.74314 2.77625 2.78333 Alpha virt. eigenvalues -- 2.78493 2.81726 2.83331 2.84121 2.84927 Alpha virt. eigenvalues -- 2.85266 2.85586 2.86061 2.86437 2.90748 Alpha virt. eigenvalues -- 2.90848 2.91355 2.91824 2.97375 2.97646 Alpha virt. eigenvalues -- 2.98142 2.98607 2.99974 3.00408 3.01001 Alpha virt. eigenvalues -- 3.04760 3.06155 3.06334 3.09390 3.11734 Alpha virt. eigenvalues -- 3.13171 3.13563 3.13722 3.14488 3.14670 Alpha virt. eigenvalues -- 3.15115 3.15839 3.16606 3.21062 3.21480 Alpha virt. eigenvalues -- 3.23147 3.23262 3.24878 3.26802 3.27599 Alpha virt. eigenvalues -- 3.29616 3.31600 3.31990 3.32432 3.34989 Alpha virt. eigenvalues -- 3.35889 3.39384 3.39708 3.39905 3.40053 Alpha virt. eigenvalues -- 3.40549 3.40911 3.42330 3.43814 3.49408 Alpha virt. eigenvalues -- 3.49635 3.49894 3.50288 3.53317 3.59391 Alpha virt. eigenvalues -- 3.59441 3.63184 3.64312 3.64855 3.68003 Alpha virt. eigenvalues -- 3.69339 3.71447 3.72251 3.77284 3.84483 Alpha virt. eigenvalues -- 3.85134 3.85509 3.86051 3.86390 3.86504 Alpha virt. eigenvalues -- 3.86692 3.88511 3.89432 3.90858 3.91367 Alpha virt. eigenvalues -- 3.91982 3.92181 3.93118 3.94471 3.94859 Alpha virt. eigenvalues -- 3.96590 3.97085 3.98025 4.00274 4.01246 Alpha virt. eigenvalues -- 4.02248 4.03748 4.03885 4.07215 4.07485 Alpha virt. eigenvalues -- 4.15674 4.18644 4.18898 4.23593 4.24331 Alpha virt. eigenvalues -- 4.24725 4.30231 4.32013 4.32437 4.33009 Alpha virt. eigenvalues -- 4.35781 4.36076 4.40276 4.40629 4.40819 Alpha virt. eigenvalues -- 4.41155 4.41624 4.49662 4.55813 4.56546 Alpha virt. eigenvalues -- 4.57335 4.57643 4.63907 4.67900 4.68117 Alpha virt. eigenvalues -- 4.69446 4.74205 4.74519 4.75393 4.76211 Alpha virt. eigenvalues -- 4.80592 4.84770 4.85097 4.85851 4.86725 Alpha virt. eigenvalues -- 4.86926 4.90809 4.96361 5.07726 5.07904 Alpha virt. eigenvalues -- 5.11418 5.12970 5.14901 5.22193 5.22661 Alpha virt. eigenvalues -- 5.30190 5.30881 5.31594 5.44208 5.44865 Alpha virt. eigenvalues -- 5.52040 5.53327 5.55526 5.63611 5.63854 Alpha virt. eigenvalues -- 5.65696 5.67455 5.68317 5.87158 5.87393 Alpha virt. eigenvalues -- 5.91738 5.95491 6.26064 6.26338 6.31909 Alpha virt. eigenvalues -- 6.89467 7.79959 7.86318 8.08396 8.09659 Alpha virt. eigenvalues -- 8.13295 8.13766 8.13910 8.14539 8.14944 Alpha virt. eigenvalues -- 8.16132 8.16852 8.17447 8.17952 8.18541 Alpha virt. eigenvalues -- 8.18933 8.19814 8.20273 8.21278 8.22445 Alpha virt. eigenvalues -- 8.22592 8.24072 8.25066 8.25459 8.27518 Alpha virt. eigenvalues -- 8.28741 8.29834 8.30129 8.30281 8.30559 Alpha virt. eigenvalues -- 8.32459 8.32580 8.34196 8.35165 8.35498 Alpha virt. eigenvalues -- 8.36086 8.45236 8.49645 9.43261 9.46514 Alpha virt. eigenvalues -- 9.49075 9.54189 9.55654 9.61100 10.80541 Alpha virt. eigenvalues -- 10.82652 10.84245 10.84625 10.85736 10.86491 Alpha virt. eigenvalues -- 10.87363 10.87787 10.89153 10.89660 10.93182 Alpha virt. eigenvalues -- 10.94148 11.03726 11.07964 11.09296 11.10320 Alpha virt. eigenvalues -- 11.20788 11.23123 11.27689 11.28607 11.44056 Alpha virt. eigenvalues -- 22.48607 22.66388 23.27984 23.28550 23.38609 Alpha virt. eigenvalues -- 23.38908 24.24870 24.96504 24.99605 25.03815 Alpha virt. eigenvalues -- 25.23215 25.29725 25.47301 26.62858 32.22818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928216 -0.001489 0.277093 0.002023 -0.000219 -0.000042 2 Cl -0.001489 16.777327 -0.011408 -0.000000 -0.000000 -0.000000 3 Cl 0.277093 -0.011408 16.631796 -0.000001 0.000001 -0.000000 4 Cl 0.002023 -0.000000 -0.000001 16.512062 0.403334 -0.050011 5 C -0.000219 -0.000000 0.000001 0.403334 4.784817 0.853913 6 N -0.000042 -0.000000 -0.000000 -0.050011 0.853913 6.288553 7 C 0.000002 -0.000006 0.000000 0.005148 -0.001730 -0.001012 8 C -0.000099 0.000007 -0.000001 -0.006381 0.004472 -0.002833 9 C 0.000129 -0.000061 -0.000087 0.001420 0.000718 -0.001396 10 C 0.000403 0.000306 -0.000317 -0.000197 -0.001331 -0.000123 11 C 0.000530 -0.006215 0.000082 0.000986 0.000137 0.000055 12 C -0.000040 0.000005 0.000004 -0.003792 -0.000154 0.000065 13 H 0.000000 0.000000 -0.000000 0.000146 0.000035 -0.000004 14 H -0.000002 0.000000 0.000000 -0.000135 -0.000342 0.001982 15 H 0.000051 -0.000002 -0.000001 -0.000184 0.000529 0.000512 16 H 0.000288 0.001355 0.000437 -0.000019 -0.000050 -0.000007 17 H 0.000124 0.006481 0.000133 -0.000088 -0.000000 0.000001 18 H -0.000003 0.000001 -0.000000 -0.000211 0.000005 0.000001 19 Al 0.014706 0.480166 0.273603 -0.000019 0.000001 -0.000000 20 Cl 0.268955 -0.012043 -0.039576 -0.000338 -0.000023 -0.000001 21 Cl -0.000784 -0.014135 -0.014851 0.000000 0.000000 0.000000 22 Cl 0.481316 0.000005 -0.012296 -0.002337 0.002539 -0.000221 23 Cl 0.486511 -0.000005 -0.013525 -0.000011 -0.000004 0.000000 7 8 9 10 11 12 1 Al 0.000002 -0.000099 0.000129 0.000403 0.000530 -0.000040 2 Cl -0.000006 0.000007 -0.000061 0.000306 -0.006215 0.000005 3 Cl 0.000000 -0.000001 -0.000087 -0.000317 0.000082 0.000004 4 Cl 0.005148 -0.006381 0.001420 -0.000197 0.000986 -0.003792 5 C -0.001730 0.004472 0.000718 -0.001331 0.000137 -0.000154 6 N -0.001012 -0.002833 -0.001396 -0.000123 0.000055 0.000065 7 C 4.954527 0.434461 -0.050939 -0.034464 -0.042376 0.469002 8 C 0.434461 5.067737 0.419632 -0.021844 -0.049022 -0.030244 9 C -0.050939 0.419632 4.977588 0.436016 -0.036243 -0.026736 10 C -0.034464 -0.021844 0.436016 5.034903 0.418762 -0.030470 11 C -0.042376 -0.049022 -0.036243 0.418762 4.988843 0.474312 12 C 0.469002 -0.030244 -0.026736 -0.030470 0.474312 4.922250 13 H 0.444259 -0.040130 0.007275 -0.002517 0.008381 -0.038400 14 H -0.039468 0.451988 -0.044707 0.008582 -0.003166 0.007910 15 H 0.008105 -0.040191 0.449191 -0.043755 0.008856 -0.003004 16 H -0.001921 0.006483 -0.034921 0.438834 -0.036887 0.006410 17 H 0.005202 -0.001466 0.003767 -0.047078 0.427481 -0.017962 18 H -0.035356 0.006777 -0.001995 0.007094 -0.035032 0.438700 19 Al -0.000023 0.000020 -0.000190 0.000646 -0.000007 0.000204 20 Cl -0.000127 0.000074 -0.000323 0.000395 -0.002115 0.000823 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000003 0.000000 22 Cl 0.000148 -0.001029 -0.001193 -0.002891 0.000448 -0.000108 23 Cl 0.000000 -0.000000 0.000004 -0.000020 0.000007 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000051 0.000288 0.000124 -0.000003 2 Cl 0.000000 0.000000 -0.000002 0.001355 0.006481 0.000001 3 Cl -0.000000 0.000000 -0.000001 0.000437 0.000133 -0.000000 4 Cl 0.000146 -0.000135 -0.000184 -0.000019 -0.000088 -0.000211 5 C 0.000035 -0.000342 0.000529 -0.000050 -0.000000 0.000005 6 N -0.000004 0.001982 0.000512 -0.000007 0.000001 0.000001 7 C 0.444259 -0.039468 0.008105 -0.001921 0.005202 -0.035356 8 C -0.040130 0.451988 -0.040191 0.006483 -0.001466 0.006777 9 C 0.007275 -0.044707 0.449191 -0.034921 0.003767 -0.001995 10 C -0.002517 0.008582 -0.043755 0.438834 -0.047078 0.007094 11 C 0.008381 -0.003166 0.008856 -0.036887 0.427481 -0.035032 12 C -0.038400 0.007910 -0.003004 0.006410 -0.017962 0.438700 13 H 0.488599 -0.004217 -0.000122 0.000037 -0.000191 -0.004104 14 H -0.004217 0.482517 -0.004248 -0.000119 0.000039 -0.000123 15 H -0.000122 -0.004248 0.488121 -0.004004 -0.000088 0.000028 16 H 0.000037 -0.000119 -0.004004 0.490556 -0.004627 -0.000113 17 H -0.000191 0.000039 -0.000088 -0.004627 0.486922 -0.003483 18 H -0.004104 -0.000123 0.000028 -0.000113 -0.003483 0.486742 19 Al 0.000000 0.000000 -0.000011 0.000551 -0.000245 0.000002 20 Cl -0.000001 0.000000 0.000002 -0.000382 0.000279 0.000000 21 Cl 0.000000 0.000000 0.000000 -0.000004 -0.000006 -0.000000 22 Cl 0.000000 -0.000015 0.001643 0.001456 0.000017 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000007 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014706 0.268955 -0.000784 0.481316 0.486511 2 Cl 0.480166 -0.012043 -0.014135 0.000005 -0.000005 3 Cl 0.273603 -0.039576 -0.014851 -0.012296 -0.013525 4 Cl -0.000019 -0.000338 0.000000 -0.002337 -0.000011 5 C 0.000001 -0.000023 0.000000 0.002539 -0.000004 6 N -0.000000 -0.000001 0.000000 -0.000221 0.000000 7 C -0.000023 -0.000127 0.000000 0.000148 0.000000 8 C 0.000020 0.000074 0.000000 -0.001029 -0.000000 9 C -0.000190 -0.000323 -0.000000 -0.001193 0.000004 10 C 0.000646 0.000395 -0.000004 -0.002891 -0.000020 11 C -0.000007 -0.002115 0.000003 0.000448 0.000007 12 C 0.000204 0.000823 0.000000 -0.000108 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000015 -0.000000 15 H -0.000011 0.000002 0.000000 0.001643 0.000000 16 H 0.000551 -0.000382 -0.000004 0.001456 -0.000007 17 H -0.000245 0.000279 -0.000006 0.000017 0.000001 18 H 0.000002 0.000000 -0.000000 -0.000001 -0.000000 19 Al 10.927468 0.276284 0.486332 -0.001532 -0.001206 20 Cl 0.276284 16.641741 -0.013388 -0.011288 -0.014147 21 Cl 0.486332 -0.013388 16.782081 -0.000006 -0.000068 22 Cl -0.001532 -0.011288 -0.000006 16.779653 -0.014000 23 Cl -0.001206 -0.014147 -0.000068 -0.014000 16.782171 Mulliken charges: 1 1 Al 0.542332 2 Cl -0.220288 3 Cl -0.091086 4 Cl 0.138604 5 C -0.046647 6 N -0.089432 7 C -0.113430 8 C -0.198410 9 C -0.096949 10 C -0.160929 11 C -0.117820 12 C -0.168773 13 H 0.140953 14 H 0.143522 15 H 0.138574 16 H 0.136653 17 H 0.144787 18 H 0.141070 19 Al 0.543251 20 Cl -0.094801 21 Cl -0.225169 22 Cl -0.220311 23 Cl -0.225702 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.542332 2 Cl -0.220288 3 Cl -0.091086 4 Cl 0.138604 5 C -0.046647 6 N -0.089432 7 C 0.027523 8 C -0.054888 9 C 0.041625 10 C -0.024275 11 C 0.026967 12 C -0.027703 19 Al 0.543251 20 Cl -0.094801 21 Cl -0.225169 22 Cl -0.220311 23 Cl -0.225702 Electronic spatial extent (au): = 9537.7264 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1277 Y= 1.8477 Z= 2.0308 Tot= 3.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.9161 YY= -175.9079 ZZ= -150.5926 XY= -9.7875 XZ= -15.2824 YZ= 1.1273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1106 YY= -5.1024 ZZ= 20.2130 XY= -9.7875 XZ= -15.2824 YZ= 1.1273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 92.2050 YYY= -1.0697 ZZZ= 11.7082 XYY= 27.6060 XXY= 58.1329 XXZ= 14.0470 XZZ= 3.7953 YZZ= -7.0196 YYZ= 25.2999 XYZ= -0.0318 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8804.2103 YYYY= -3732.5772 ZZZZ= -1125.9003 XXXY= -392.9378 XXXZ= -255.6955 YYYX= 1.6418 YYYZ= 38.6141 ZZZX= -54.7380 ZZZY= 8.7199 XXYY= -2188.6922 XXZZ= -1478.8597 YYZZ= -776.0500 XXYZ= 2.3658 YYXZ= -92.4886 ZZXY= 17.2857 N-N= 2.417827236170D+03 E-N=-1.440808807125D+04 KE= 4.024834012779D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25414 LenP2D= 55662. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000379879 0.001422723 0.000480884 2 17 0.000198692 0.000078454 0.000055846 3 17 -0.000425947 -0.000107610 -0.000518847 4 17 0.002591235 0.000285488 -0.000824097 5 6 -0.005154574 -0.001203670 0.001753429 6 7 0.002278018 0.000832220 -0.000898946 7 6 -0.000447629 0.000161300 -0.000421825 8 6 -0.000318727 -0.000187617 0.000145494 9 6 -0.000560759 -0.000174273 0.000133363 10 6 0.000366067 -0.000188554 0.000570156 11 6 0.000273647 0.000235861 0.000033925 12 6 0.000398996 0.000205387 -0.000071340 13 1 -0.000307633 0.000195011 -0.000462969 14 1 -0.000695072 -0.000183082 -0.000158362 15 1 -0.000335734 -0.000333899 0.000409549 16 1 0.000151155 -0.000058308 0.000440866 17 1 0.000646481 0.000232359 0.000189128 18 1 0.000285031 0.000447607 -0.000409586 19 13 -0.000447500 0.000230397 -0.000700147 20 17 -0.000114749 0.000007823 -0.000112957 21 17 0.000574542 -0.000556365 0.000511287 22 17 0.000038883 -0.000046769 0.000276466 23 17 0.000625699 -0.001294484 -0.000421314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154574 RMS 0.000903938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 69 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 65 67 68 69 DE= -1.92D-04 DEPred=-3.52D-04 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 4.8157D-01 7.7691D-01 Trust test= 5.45D-01 RLast= 2.59D-01 DXMaxT set to 4.82D-01 ITU= 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 -1 ITU= 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 1 ITU= -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 0 ITU= 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00014 0.00069 0.00093 0.00106 0.00183 Eigenvalues --- 0.00222 0.00284 0.00365 0.00482 0.00891 Eigenvalues --- 0.01236 0.01585 0.01588 0.02132 0.02409 Eigenvalues --- 0.02985 0.03234 0.03251 0.03568 0.04590 Eigenvalues --- 0.05664 0.06326 0.06716 0.06785 0.06794 Eigenvalues --- 0.07050 0.07087 0.07105 0.07675 0.09470 Eigenvalues --- 0.09522 0.09553 0.10686 0.11286 0.12699 Eigenvalues --- 0.12758 0.16694 0.18242 0.20385 0.26900 Eigenvalues --- 0.27674 0.29747 0.29762 0.31060 0.33953 Eigenvalues --- 0.42335 0.43380 0.43552 0.58908 0.60525 Eigenvalues --- 0.64003 0.66128 0.67262 0.67311 0.76435 Eigenvalues --- 0.99201 1.07742 1.21586 1.21694 1.46730 Eigenvalues --- 1.57561 1.57615 2.93945 RFO step: Lambda=-5.85730978D-04 EMin= 1.36895193D-04 Quartic linear search produced a step of 0.14217. Maximum step size ( 0.482) exceeded in Quadratic search. -- Step size scaled by 0.692 B after Tr= 0.009260 -0.001905 -0.013443 Rot= 0.999998 -0.001434 0.000689 -0.000810 Ang= -0.20 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.73932 0.00038 0.00028 0.02059 0.02260 -3.71672 Y1 5.45118 0.00142 0.00403 0.00709 0.00592 5.45710 Z1 -0.97863 0.00048 0.00072 0.01662 0.01444 -0.96419 X2 -7.11193 0.00020 0.00716 0.07280 0.09721 -7.01472 Y2 -2.70282 0.00008 0.00511 0.01475 0.01415 -2.68867 Z2 -2.52958 0.00006 -0.00770 -0.09448 -0.13300 -2.66258 X3 -6.02984 -0.00043 -0.00008 -0.00871 -0.00003 -6.02987 Y3 3.79290 -0.00011 0.00787 0.07166 0.07986 3.87276 Z3 -4.18205 -0.00052 0.00245 -0.01247 -0.02067 -4.20272 X4 2.46607 0.00259 -0.00755 0.01932 0.01128 2.47736 Y4 2.42832 0.00029 -0.00698 -0.07368 -0.09097 2.33736 Z4 4.40217 -0.00082 -0.00661 -0.07636 -0.08629 4.31588 X5 5.25708 -0.00515 -0.00881 -0.02878 -0.03789 5.21920 Y5 3.11371 -0.00120 0.00109 0.05016 0.04856 3.16227 Z5 3.32431 0.00175 -0.00821 -0.10461 -0.11000 3.21431 X6 7.23265 0.00228 -0.01156 -0.05463 -0.06635 7.16630 Y6 3.60497 0.00083 0.00966 0.13482 0.14722 3.75219 Z6 2.57030 -0.00090 -0.00563 -0.14982 -0.14826 2.42204 X7 4.04703 -0.00045 0.00375 -0.01431 0.00296 4.04999 Y7 -4.10206 0.00016 -0.00363 -0.05399 -0.05814 -4.16020 Z7 1.78709 -0.00042 -0.00033 0.01508 -0.00506 1.78203 X8 5.17158 -0.00032 0.00113 -0.01494 -0.00059 5.17100 Y8 -2.46405 -0.00019 -0.00177 -0.05528 -0.05085 -2.51489 Z8 0.07064 0.00015 -0.00046 0.01741 0.00339 0.07402 X9 3.71928 -0.00056 -0.00148 -0.02745 -0.01519 3.70410 Y9 -1.30480 -0.00017 -0.00085 -0.00444 0.00372 -1.30108 Z9 -1.78394 0.00013 0.00217 0.06062 0.05069 -1.73325 X10 1.14263 0.00037 -0.00143 -0.03935 -0.02619 1.11644 Y10 -1.79110 -0.00019 -0.00154 0.04634 0.04992 -1.74119 Z10 -1.92948 0.00057 0.00501 0.10154 0.08963 -1.83985 X11 0.01978 0.00027 0.00110 -0.03744 -0.02142 -0.00164 Y11 -3.43565 0.00024 -0.00323 0.04603 0.04122 -3.39443 Z11 -0.21846 0.00003 0.00524 0.09845 0.08050 -0.13797 X12 1.47059 0.00040 0.00376 -0.02577 -0.00762 1.46296 Y12 -4.58861 0.00021 -0.00433 -0.00376 -0.01249 -4.60111 Z12 1.64114 -0.00007 0.00248 0.05543 0.03328 1.67441 X13 5.17744 -0.00031 0.00586 -0.00535 0.01359 5.19103 Y13 -4.99595 0.00020 -0.00444 -0.09259 -0.09976 -5.09571 Z13 3.24016 -0.00046 -0.00243 -0.01817 -0.04152 3.19864 X14 7.17749 -0.00070 0.00103 -0.00472 0.00884 7.18633 Y14 -2.07646 -0.00018 -0.00107 -0.09496 -0.08681 -2.16326 Z14 0.19017 -0.00016 -0.00253 -0.01448 -0.02678 0.16339 X15 4.59506 -0.00034 -0.00341 -0.02858 -0.01852 4.57654 Y15 -0.01735 -0.00033 0.00043 -0.00291 0.01174 -0.00561 Z15 -3.11227 0.00041 0.00203 0.06406 0.05890 -3.05337 X16 0.00832 0.00015 -0.00335 -0.05125 -0.03961 -0.03129 Y16 -0.88570 -0.00006 -0.00083 0.08949 0.09595 -0.78975 Z16 -3.37241 0.00044 0.00711 0.13764 0.12897 -3.24344 X17 -1.98773 0.00065 0.00114 -0.04663 -0.02989 -2.01762 Y17 -3.81618 0.00023 -0.00373 0.08516 0.07683 -3.73935 Z17 -0.33625 0.00019 0.00747 0.13006 0.11057 -0.22568 X18 0.59310 0.00029 0.00579 -0.02578 -0.00538 0.58772 Y18 -5.86670 0.00045 -0.00571 -0.00219 -0.01755 -5.88425 Z18 2.97762 -0.00041 0.00262 0.05341 0.02652 3.00414 X19 -7.70323 -0.00045 0.00130 0.03017 0.04105 -7.66218 Y19 1.01800 0.00023 0.00375 -0.00564 -0.01213 1.00587 Z19 -1.37728 -0.00070 -0.00284 -0.04044 -0.06439 -1.44167 X20 -4.86381 -0.00011 -0.00059 0.00564 0.00858 -4.85523 Y20 2.21224 0.00001 0.00408 -0.01677 -0.02699 2.18525 Z20 1.59592 -0.00011 0.00067 -0.02061 -0.03379 1.56213 X21 -11.33160 0.00057 0.00118 -0.00455 0.00300 -11.32861 Y21 2.24065 -0.00056 -0.00174 -0.08608 -0.10689 2.13376 Z21 -0.41116 0.00051 -0.00433 0.00355 -0.02368 -0.43484 X22 0.09695 0.00004 -0.00046 0.02462 0.02724 0.12419 Y22 5.38604 -0.00005 -0.00199 -0.00403 -0.00245 5.38358 Z22 -1.87251 0.00028 -0.00041 0.02505 0.02680 -1.84571 X23 -5.40761 0.00063 0.00522 0.03262 0.03232 -5.37529 Y23 8.79942 -0.00129 0.00580 -0.00415 -0.01005 8.78937 Z23 0.30452 -0.00042 0.00350 0.06189 0.06977 0.37429 Item Value Threshold Converged? Maximum Force 0.005155 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.148264 0.001800 NO RMS Displacement 0.059430 0.001200 NO Predicted change in Energy=-3.066830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.966801 2.887771 -0.510229 2 17 0 -3.712031 -1.422783 -1.408977 3 17 0 -3.190868 2.049378 -2.223983 4 17 0 1.310960 1.236876 2.283866 5 6 0 2.761880 1.673402 1.700938 6 7 0 3.792244 1.985574 1.281687 7 6 0 2.143163 -2.201485 0.943007 8 6 0 2.736373 -1.330825 0.039171 9 6 0 1.960124 -0.688502 -0.917196 10 6 0 0.590795 -0.921396 -0.973607 11 6 0 -0.000866 -1.796255 -0.073008 12 6 0 0.774167 -2.434801 0.886061 13 1 0 2.746977 -2.696533 1.692646 14 1 0 3.802844 -1.144750 0.086462 15 1 0 2.421801 -0.002967 -1.615775 16 1 0 -0.016559 -0.417919 -1.716354 17 1 0 -1.067681 -1.978777 -0.119425 18 1 0 0.311010 -3.113811 1.589722 19 13 0 -4.054649 0.532284 -0.762899 20 17 0 -2.569277 1.156384 0.826642 21 17 0 -5.994840 1.129138 -0.230108 22 17 0 0.065717 2.848869 -0.976708 23 17 0 -2.844480 4.651133 0.198063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.736502 0.000000 3 Cl 2.266758 3.604407 0.000000 4 Cl 4.612607 6.778002 6.422407 0.000000 5 C 5.359512 7.821090 7.140137 1.623431 0.000000 6 N 6.098485 8.670105 7.813939 2.778791 1.155367 7 C 6.701061 6.357791 7.520076 3.783225 3.996500 8 C 6.341785 6.609653 7.188868 3.696423 3.433292 9 C 5.326921 5.740589 5.977992 3.791476 3.616078 10 C 4.611483 4.353763 4.968895 3.973400 4.312745 11 C 5.098643 3.961949 5.439825 4.059018 4.776836 12 C 6.147544 5.139781 6.745497 3.965252 4.635985 13 H 7.632615 7.277451 8.551120 4.228876 4.369968 14 H 7.064423 7.667268 8.028239 4.087813 3.410589 15 H 5.370142 6.299408 6.007003 4.240091 3.731815 16 H 4.023153 3.841972 4.052342 4.527959 4.875574 17 H 4.964316 2.994104 5.016285 4.666280 5.596219 18 H 6.754051 5.294963 7.312046 4.517767 5.379269 19 Al 3.157732 2.087365 2.276501 6.210393 7.337418 20 Cl 2.268899 3.599442 3.238846 4.145627 5.427056 21 Cl 4.404129 3.621222 3.561550 7.726991 8.983613 22 Cl 2.085724 5.718851 3.577740 3.844541 3.977537 23 Cl 2.093191 6.342530 3.571474 5.768484 6.523556 6 7 8 9 10 6 N 0.000000 7 C 4.512830 0.000000 8 C 3.695566 1.388117 0.000000 9 C 3.916941 2.404782 1.389165 0.000000 10 C 4.877100 2.778827 2.407666 1.390138 0.000000 11 C 5.524954 2.406939 2.778792 2.405255 1.387991 12 C 5.367032 1.389903 2.405461 2.776291 2.404659 13 H 4.814935 1.082416 2.144587 3.385647 3.861235 14 H 3.350762 2.145903 1.083615 2.147349 3.389822 15 H 3.771962 3.385038 2.144996 1.082181 2.146735 16 H 5.410361 3.862345 3.390266 2.149220 1.083532 17 H 6.426357 3.389377 3.862101 3.386570 2.144347 18 H 6.182039 2.146477 3.386094 3.858282 3.384615 19 Al 8.238089 6.985448 7.087487 6.139350 4.872139 20 Cl 6.431452 5.787565 5.912381 5.192307 4.188571 21 Cl 9.940121 8.871095 9.075131 8.188855 6.937440 22 Cl 4.442143 5.788537 5.063029 4.013143 3.806655 23 Cl 7.233640 8.508225 8.182603 7.269094 6.650340 11 12 13 14 15 11 C 0.000000 12 C 1.388607 0.000000 13 H 3.388020 2.147339 0.000000 14 H 3.862396 3.387695 2.470367 0.000000 15 H 3.386048 3.858458 4.278632 2.471550 0.000000 16 H 2.144910 3.386093 4.944744 4.285589 2.475459 17 H 1.083311 2.147408 4.283736 4.945706 4.280113 18 H 2.144270 1.081992 2.473590 4.281343 4.940445 19 Al 4.725590 5.902552 7.919411 8.079236 6.554258 20 Cl 4.015493 4.907011 6.622499 6.815205 5.676298 21 Cl 6.671606 7.730908 9.734069 10.063071 8.604741 22 Cl 4.732683 5.647033 6.713129 5.571845 3.753999 23 Cl 7.051839 7.986139 9.353415 8.819957 7.258400 16 17 18 19 20 16 H 0.000000 17 H 2.468059 0.000000 18 H 4.278466 2.471897 0.000000 19 Al 4.256540 3.954929 6.155308 0.000000 20 Cl 3.932128 3.602648 5.207006 2.263288 0.000000 21 Cl 6.351547 5.826515 7.815250 2.098676 3.584960 22 Cl 3.350485 5.032464 6.496175 4.731775 3.613831 23 Cl 6.112072 6.871210 8.496364 4.399191 3.561477 21 22 23 21 Cl 0.000000 22 Cl 6.343913 0.000000 23 Cl 4.744739 3.619045 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.147300 -1.624861 -0.388964 2 17 0 1.960179 3.041349 -0.376324 3 17 0 2.497707 -0.294352 -1.631678 4 17 0 -2.990639 -1.148407 1.592597 5 6 0 -4.115956 -1.783351 0.609726 6 7 0 -4.913337 -2.235537 -0.093541 7 6 0 -4.291870 2.204746 0.419588 8 6 0 -4.429581 1.379654 -0.688170 9 6 0 -3.320193 1.069663 -1.464664 10 6 0 -2.073413 1.589736 -1.136720 11 6 0 -1.937420 2.419058 -0.032071 12 6 0 -3.045380 2.725240 0.746972 13 1 0 -5.155045 2.440561 1.028638 14 1 0 -5.400258 0.969560 -0.940813 15 1 0 -3.426586 0.419116 -2.322910 16 1 0 -1.206476 1.345458 -1.739040 17 1 0 -0.965765 2.825660 0.221158 18 1 0 -2.937204 3.369011 1.609853 19 13 0 2.604209 1.125396 0.144676 20 17 0 0.984904 -0.033665 1.220268 21 17 0 4.451590 0.872641 1.107866 22 17 0 -0.667810 -1.940418 -1.366739 23 17 0 2.234536 -3.253385 0.350816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2723603 0.1386100 0.1088522 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2421.3672228727 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2421.3485428904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25458 LenP2D= 55809. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.50D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005610 0.000284 -0.000508 Ang= 0.65 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 23002083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2769 2353. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2769 2353. Error on total polarization charges = 0.01980 SCF Done: E(RwB97XD) = -4031.90773983 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77401-101.74726-101.74507-101.69437-101.69311 Alpha occ. eigenvalues -- -101.69160-101.69159 -56.26829 -56.26699 -14.46166 Alpha occ. eigenvalues -- -10.39095 -10.29044 -10.29024 -10.29007 -10.28963 Alpha occ. eigenvalues -- -10.28945 -10.28904 -9.65774 -9.63475 -9.63257 Alpha occ. eigenvalues -- -9.58176 -9.58050 -9.57898 -9.57889 -7.40541 Alpha occ. eigenvalues -- -7.39495 -7.39493 -7.37662 -7.37600 -7.37440 Alpha occ. eigenvalues -- -7.37384 -7.37317 -7.37099 -7.32480 -7.32356 Alpha occ. eigenvalues -- -7.32202 -7.32195 -7.32111 -7.32096 -7.31987 Alpha occ. eigenvalues -- -7.31968 -7.31832 -7.31823 -7.31820 -7.31811 Alpha occ. eigenvalues -- -4.33480 -4.33367 -2.87557 -2.87444 -2.87426 Alpha occ. eigenvalues -- -2.87314 -2.87257 -2.87143 -1.06372 -1.00366 Alpha occ. eigenvalues -- -0.99082 -0.96619 -0.96221 -0.92740 -0.92416 Alpha occ. eigenvalues -- -0.91618 -0.91582 -0.84980 -0.84923 -0.69989 Alpha occ. eigenvalues -- -0.69922 -0.66094 -0.61892 -0.58251 -0.58236 Alpha occ. eigenvalues -- -0.54977 -0.53801 -0.53074 -0.52932 -0.52646 Alpha occ. eigenvalues -- -0.51227 -0.50919 -0.50707 -0.50629 -0.48935 Alpha occ. eigenvalues -- -0.48406 -0.47929 -0.47476 -0.46830 -0.46380 Alpha occ. eigenvalues -- -0.45280 -0.43591 -0.43507 -0.43132 -0.42701 Alpha occ. eigenvalues -- -0.42639 -0.42340 -0.42285 -0.41678 -0.41585 Alpha occ. eigenvalues -- -0.41412 -0.41315 -0.41168 -0.33693 -0.33633 Alpha virt. eigenvalues -- 0.03678 0.05043 0.05111 0.05453 0.06036 Alpha virt. eigenvalues -- 0.07144 0.08003 0.08140 0.09108 0.09978 Alpha virt. eigenvalues -- 0.10265 0.11771 0.12581 0.12798 0.14090 Alpha virt. eigenvalues -- 0.15949 0.16103 0.16523 0.17365 0.17836 Alpha virt. eigenvalues -- 0.18284 0.19022 0.19380 0.19882 0.20116 Alpha virt. eigenvalues -- 0.20961 0.21732 0.22120 0.22792 0.24185 Alpha virt. eigenvalues -- 0.24465 0.24944 0.25718 0.25976 0.26932 Alpha virt. eigenvalues -- 0.27350 0.28267 0.28830 0.28988 0.29334 Alpha virt. eigenvalues -- 0.29612 0.30244 0.30563 0.30799 0.31034 Alpha virt. eigenvalues -- 0.31379 0.32044 0.32898 0.33491 0.33964 Alpha virt. eigenvalues -- 0.34528 0.35411 0.35692 0.36595 0.36967 Alpha virt. eigenvalues -- 0.37463 0.38700 0.38982 0.39129 0.40156 Alpha virt. eigenvalues -- 0.40385 0.41030 0.41213 0.41377 0.41474 Alpha virt. eigenvalues -- 0.41858 0.42290 0.42608 0.43583 0.43840 Alpha virt. eigenvalues -- 0.44168 0.44683 0.46429 0.46612 0.47428 Alpha virt. eigenvalues -- 0.47595 0.47980 0.48166 0.49082 0.49885 Alpha virt. eigenvalues -- 0.50037 0.50527 0.51251 0.51547 0.51781 Alpha virt. eigenvalues -- 0.52262 0.52517 0.52776 0.53240 0.53989 Alpha virt. eigenvalues -- 0.54550 0.54746 0.55551 0.55772 0.56487 Alpha virt. eigenvalues -- 0.56822 0.57340 0.57662 0.57910 0.57993 Alpha virt. eigenvalues -- 0.58889 0.60007 0.60157 0.60426 0.60763 Alpha virt. eigenvalues -- 0.61275 0.62085 0.62888 0.63263 0.63802 Alpha virt. eigenvalues -- 0.64845 0.65205 0.65955 0.66063 0.66336 Alpha virt. eigenvalues -- 0.66550 0.67921 0.68174 0.68807 0.69256 Alpha virt. eigenvalues -- 0.70455 0.71458 0.72394 0.72754 0.74220 Alpha virt. eigenvalues -- 0.74562 0.74797 0.75020 0.75313 0.76371 Alpha virt. eigenvalues -- 0.76844 0.77473 0.78333 0.78905 0.80806 Alpha virt. eigenvalues -- 0.81030 0.81907 0.82576 0.82922 0.83894 Alpha virt. eigenvalues -- 0.84234 0.84549 0.85011 0.85726 0.86297 Alpha virt. eigenvalues -- 0.87159 0.87435 0.87830 0.88601 0.88673 Alpha virt. eigenvalues -- 0.89821 0.91455 0.92855 0.94480 0.95168 Alpha virt. eigenvalues -- 0.96979 0.97859 1.00025 1.01190 1.01578 Alpha virt. eigenvalues -- 1.04812 1.05628 1.06609 1.07237 1.07323 Alpha virt. eigenvalues -- 1.07693 1.08113 1.08702 1.09506 1.10603 Alpha virt. eigenvalues -- 1.11090 1.11462 1.11714 1.12495 1.13009 Alpha virt. eigenvalues -- 1.13318 1.14345 1.14851 1.15310 1.15967 Alpha virt. eigenvalues -- 1.16267 1.17435 1.17683 1.18072 1.18604 Alpha virt. eigenvalues -- 1.18739 1.18911 1.19478 1.20395 1.20990 Alpha virt. eigenvalues -- 1.21557 1.22110 1.24508 1.25751 1.26217 Alpha virt. eigenvalues -- 1.26696 1.28283 1.28685 1.30379 1.31230 Alpha virt. eigenvalues -- 1.32471 1.33028 1.33980 1.34833 1.35936 Alpha virt. eigenvalues -- 1.37567 1.38501 1.39229 1.41136 1.43498 Alpha virt. eigenvalues -- 1.43684 1.45022 1.45457 1.46143 1.48113 Alpha virt. eigenvalues -- 1.51910 1.54757 1.55340 1.58272 1.58845 Alpha virt. eigenvalues -- 1.61084 1.61639 1.64789 1.66675 1.67013 Alpha virt. eigenvalues -- 1.67857 1.69030 1.69499 1.70965 1.72317 Alpha virt. eigenvalues -- 1.76574 1.77593 1.81366 1.81570 1.81993 Alpha virt. eigenvalues -- 1.82414 1.83226 1.83524 1.83854 1.84285 Alpha virt. eigenvalues -- 1.84905 1.85630 1.86137 1.86518 1.86711 Alpha virt. eigenvalues -- 1.87408 1.87743 1.88391 1.88735 1.89004 Alpha virt. eigenvalues -- 1.89691 1.89735 1.89986 1.90866 1.91434 Alpha virt. eigenvalues -- 1.92959 1.94916 1.95117 1.95626 1.95997 Alpha virt. eigenvalues -- 1.96869 1.97249 1.97875 1.98783 1.98925 Alpha virt. eigenvalues -- 1.99724 2.00643 2.00934 2.01531 2.01697 Alpha virt. eigenvalues -- 2.01990 2.02995 2.04383 2.04771 2.05877 Alpha virt. eigenvalues -- 2.06108 2.06658 2.08196 2.09160 2.10184 Alpha virt. eigenvalues -- 2.10324 2.10507 2.11234 2.12347 2.12746 Alpha virt. eigenvalues -- 2.12988 2.13204 2.13452 2.13709 2.13996 Alpha virt. eigenvalues -- 2.14325 2.14537 2.14779 2.15198 2.15518 Alpha virt. eigenvalues -- 2.16471 2.16537 2.16861 2.17128 2.17206 Alpha virt. eigenvalues -- 2.17674 2.18067 2.18354 2.18934 2.20054 Alpha virt. eigenvalues -- 2.22905 2.24959 2.25357 2.25642 2.26260 Alpha virt. eigenvalues -- 2.26942 2.28060 2.28206 2.30957 2.31048 Alpha virt. eigenvalues -- 2.31492 2.32145 2.32799 2.32989 2.33847 Alpha virt. eigenvalues -- 2.34024 2.34240 2.35107 2.35224 2.35723 Alpha virt. eigenvalues -- 2.36089 2.36565 2.37230 2.37325 2.37614 Alpha virt. eigenvalues -- 2.37938 2.38310 2.38915 2.39254 2.40128 Alpha virt. eigenvalues -- 2.41110 2.41748 2.42148 2.43284 2.45053 Alpha virt. eigenvalues -- 2.45292 2.46030 2.46214 2.47206 2.47985 Alpha virt. eigenvalues -- 2.48644 2.49565 2.49888 2.51906 2.53321 Alpha virt. eigenvalues -- 2.53902 2.54764 2.55351 2.56984 2.60101 Alpha virt. eigenvalues -- 2.60237 2.60565 2.61541 2.66743 2.67867 Alpha virt. eigenvalues -- 2.68952 2.70678 2.70985 2.71533 2.72340 Alpha virt. eigenvalues -- 2.72976 2.73296 2.74096 2.77630 2.78392 Alpha virt. eigenvalues -- 2.78580 2.81213 2.83446 2.84147 2.84741 Alpha virt. eigenvalues -- 2.85276 2.85325 2.85919 2.86255 2.90460 Alpha virt. eigenvalues -- 2.90735 2.91528 2.91808 2.96641 2.97531 Alpha virt. eigenvalues -- 2.98081 2.98457 3.00158 3.00531 3.01170 Alpha virt. eigenvalues -- 3.05172 3.05763 3.06250 3.09628 3.11642 Alpha virt. eigenvalues -- 3.13265 3.13706 3.13925 3.14444 3.14745 Alpha virt. eigenvalues -- 3.15265 3.15986 3.16679 3.21171 3.21475 Alpha virt. eigenvalues -- 3.23211 3.23244 3.25219 3.26826 3.27937 Alpha virt. eigenvalues -- 3.29626 3.31575 3.31796 3.32481 3.34726 Alpha virt. eigenvalues -- 3.35847 3.39547 3.39596 3.39951 3.40099 Alpha virt. eigenvalues -- 3.40438 3.40848 3.42318 3.43731 3.49475 Alpha virt. eigenvalues -- 3.49667 3.49902 3.50305 3.53528 3.59324 Alpha virt. eigenvalues -- 3.59619 3.63265 3.64510 3.64823 3.68057 Alpha virt. eigenvalues -- 3.69458 3.71272 3.71971 3.77346 3.84557 Alpha virt. eigenvalues -- 3.85269 3.85567 3.86103 3.86430 3.86636 Alpha virt. eigenvalues -- 3.86815 3.88472 3.89430 3.90624 3.91268 Alpha virt. eigenvalues -- 3.91828 3.92285 3.93365 3.94413 3.94787 Alpha virt. eigenvalues -- 3.96718 3.97042 3.97907 3.99702 4.01598 Alpha virt. eigenvalues -- 4.02128 4.03563 4.03646 4.07346 4.07652 Alpha virt. eigenvalues -- 4.15766 4.18664 4.19026 4.23762 4.24335 Alpha virt. eigenvalues -- 4.24887 4.30436 4.32063 4.32551 4.33036 Alpha virt. eigenvalues -- 4.35841 4.36233 4.40418 4.40740 4.40919 Alpha virt. eigenvalues -- 4.41265 4.41757 4.48071 4.55151 4.55733 Alpha virt. eigenvalues -- 4.57510 4.57544 4.63897 4.67463 4.67899 Alpha virt. eigenvalues -- 4.69110 4.74317 4.74494 4.75580 4.76192 Alpha virt. eigenvalues -- 4.80819 4.84987 4.85055 4.85915 4.86658 Alpha virt. eigenvalues -- 4.87164 4.90947 4.96512 5.07855 5.07961 Alpha virt. eigenvalues -- 5.11037 5.12345 5.14971 5.22367 5.22767 Alpha virt. eigenvalues -- 5.30370 5.30883 5.31594 5.44538 5.44923 Alpha virt. eigenvalues -- 5.51121 5.53475 5.55600 5.63669 5.63882 Alpha virt. eigenvalues -- 5.64742 5.66218 5.68342 5.87329 5.87547 Alpha virt. eigenvalues -- 5.91848 5.92827 6.26149 6.26655 6.31952 Alpha virt. eigenvalues -- 6.89635 7.78938 7.85395 8.08919 8.10067 Alpha virt. eigenvalues -- 8.13311 8.13787 8.13899 8.14513 8.15054 Alpha virt. eigenvalues -- 8.16105 8.16928 8.17558 8.18071 8.18511 Alpha virt. eigenvalues -- 8.18938 8.19816 8.20256 8.21322 8.22405 Alpha virt. eigenvalues -- 8.22630 8.23940 8.25037 8.25488 8.27402 Alpha virt. eigenvalues -- 8.28734 8.29786 8.30019 8.30233 8.30405 Alpha virt. eigenvalues -- 8.32454 8.32548 8.34230 8.35010 8.35419 Alpha virt. eigenvalues -- 8.36091 8.45261 8.49479 9.43218 9.46549 Alpha virt. eigenvalues -- 9.48971 9.54084 9.55691 9.60843 10.80669 Alpha virt. eigenvalues -- 10.82822 10.84277 10.85087 10.85806 10.86536 Alpha virt. eigenvalues -- 10.87392 10.87949 10.88952 10.89793 10.92887 Alpha virt. eigenvalues -- 10.94224 11.03406 11.07982 11.09060 11.10029 Alpha virt. eigenvalues -- 11.20554 11.22916 11.27317 11.28519 11.44151 Alpha virt. eigenvalues -- 22.48668 22.67227 23.28235 23.28797 23.38939 Alpha virt. eigenvalues -- 23.39235 24.25226 24.96003 24.99678 25.03880 Alpha virt. eigenvalues -- 25.23028 25.29463 25.47577 26.62532 32.22323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928385 -0.001498 0.275595 0.002047 -0.000240 -0.000047 2 Cl -0.001498 16.779072 -0.011152 0.000000 0.000000 -0.000000 3 Cl 0.275595 -0.011152 16.639040 -0.000001 0.000001 -0.000000 4 Cl 0.002047 0.000000 -0.000001 16.512114 0.402866 -0.050051 5 C -0.000240 0.000000 0.000001 0.402866 4.777494 0.851744 6 N -0.000047 -0.000000 -0.000000 -0.050051 0.851744 6.302497 7 C 0.000015 -0.000010 0.000001 0.005106 -0.001976 -0.000873 8 C -0.000108 0.000010 -0.000002 -0.006395 0.004022 -0.002401 9 C 0.000104 -0.000100 -0.000076 0.000979 0.001010 -0.001404 10 C 0.000402 0.000155 -0.000218 0.000203 -0.001646 -0.000182 11 C 0.000539 -0.006316 0.000076 0.000307 0.000136 0.000059 12 C -0.000054 0.000045 0.000001 -0.003906 -0.000020 0.000073 13 H 0.000000 0.000000 -0.000000 0.000154 -0.000007 -0.000011 14 H -0.000002 0.000000 0.000000 -0.000180 0.000044 0.001654 15 H 0.000057 -0.000002 0.000000 -0.000213 0.000604 0.000614 16 H 0.000289 0.001476 0.000287 -0.000017 -0.000065 -0.000008 17 H 0.000152 0.006468 0.000155 -0.000126 0.000001 0.000001 18 H -0.000003 -0.000001 -0.000000 -0.000211 0.000006 0.000001 19 Al 0.014549 0.479050 0.271259 -0.000016 0.000000 -0.000000 20 Cl 0.268982 -0.012055 -0.038758 -0.000364 -0.000024 -0.000001 21 Cl -0.000877 -0.014252 -0.014103 0.000000 0.000000 0.000000 22 Cl 0.480630 0.000006 -0.011924 -0.002666 0.002982 -0.000308 23 Cl 0.486484 -0.000005 -0.013604 -0.000011 -0.000005 0.000000 7 8 9 10 11 12 1 Al 0.000015 -0.000108 0.000104 0.000402 0.000539 -0.000054 2 Cl -0.000010 0.000010 -0.000100 0.000155 -0.006316 0.000045 3 Cl 0.000001 -0.000002 -0.000076 -0.000218 0.000076 0.000001 4 Cl 0.005106 -0.006395 0.000979 0.000203 0.000307 -0.003906 5 C -0.001976 0.004022 0.001010 -0.001646 0.000136 -0.000020 6 N -0.000873 -0.002401 -0.001404 -0.000182 0.000059 0.000073 7 C 4.953688 0.436030 -0.049683 -0.035798 -0.042439 0.470609 8 C 0.436030 5.061525 0.418638 -0.022840 -0.048209 -0.030983 9 C -0.049683 0.418638 4.989045 0.432036 -0.034864 -0.028119 10 C -0.035798 -0.022840 0.432036 5.040477 0.416204 -0.031161 11 C -0.042439 -0.048209 -0.034864 0.416204 4.989233 0.477926 12 C 0.470609 -0.030983 -0.028119 -0.031161 0.477926 4.916022 13 H 0.444372 -0.040350 0.007336 -0.002522 0.008513 -0.038370 14 H -0.039742 0.452565 -0.045598 0.008916 -0.003270 0.008132 15 H 0.008303 -0.040941 0.451046 -0.044468 0.009060 -0.003112 16 H -0.001771 0.006086 -0.033217 0.436838 -0.036458 0.006056 17 H 0.005033 -0.001339 0.003548 -0.048661 0.426281 -0.014713 18 H -0.035282 0.006755 -0.002025 0.007194 -0.035204 0.438999 19 Al -0.000026 0.000024 -0.000220 0.000668 -0.000055 0.000222 20 Cl -0.000112 0.000069 -0.000354 0.000095 -0.001969 0.000815 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000007 0.000000 22 Cl 0.000162 -0.001025 -0.001742 -0.002705 0.000455 -0.000118 23 Cl 0.000000 -0.000000 0.000004 -0.000020 0.000008 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000057 0.000289 0.000152 -0.000003 2 Cl 0.000000 0.000000 -0.000002 0.001476 0.006468 -0.000001 3 Cl -0.000000 0.000000 0.000000 0.000287 0.000155 -0.000000 4 Cl 0.000154 -0.000180 -0.000213 -0.000017 -0.000126 -0.000211 5 C -0.000007 0.000044 0.000604 -0.000065 0.000001 0.000006 6 N -0.000011 0.001654 0.000614 -0.000008 0.000001 0.000001 7 C 0.444372 -0.039742 0.008303 -0.001771 0.005033 -0.035282 8 C -0.040350 0.452565 -0.040941 0.006086 -0.001339 0.006755 9 C 0.007336 -0.045598 0.451046 -0.033217 0.003548 -0.002025 10 C -0.002522 0.008916 -0.044468 0.436838 -0.048661 0.007194 11 C 0.008513 -0.003270 0.009060 -0.036458 0.426281 -0.035204 12 C -0.038370 0.008132 -0.003112 0.006056 -0.014713 0.438999 13 H 0.488733 -0.004293 -0.000121 0.000038 -0.000198 -0.004095 14 H -0.004293 0.483061 -0.004295 -0.000120 0.000039 -0.000122 15 H -0.000121 -0.004295 0.487452 -0.003931 -0.000082 0.000027 16 H 0.000038 -0.000120 -0.003931 0.490571 -0.004627 -0.000113 17 H -0.000198 0.000039 -0.000082 -0.004627 0.488522 -0.003422 18 H -0.004095 -0.000122 0.000027 -0.000113 -0.003422 0.486357 19 Al 0.000000 0.000000 -0.000012 0.000603 -0.000165 0.000001 20 Cl -0.000001 0.000000 0.000003 -0.000502 0.000258 0.000000 21 Cl 0.000000 0.000000 0.000000 -0.000006 -0.000014 -0.000000 22 Cl 0.000000 -0.000014 0.001761 0.001361 0.000018 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000010 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014549 0.268982 -0.000877 0.480630 0.486484 2 Cl 0.479050 -0.012055 -0.014252 0.000006 -0.000005 3 Cl 0.271259 -0.038758 -0.014103 -0.011924 -0.013604 4 Cl -0.000016 -0.000364 0.000000 -0.002666 -0.000011 5 C 0.000000 -0.000024 0.000000 0.002982 -0.000005 6 N -0.000000 -0.000001 0.000000 -0.000308 0.000000 7 C -0.000026 -0.000112 0.000000 0.000162 0.000000 8 C 0.000024 0.000069 0.000000 -0.001025 -0.000000 9 C -0.000220 -0.000354 -0.000000 -0.001742 0.000004 10 C 0.000668 0.000095 -0.000004 -0.002705 -0.000020 11 C -0.000055 -0.001969 0.000007 0.000455 0.000008 12 C 0.000222 0.000815 0.000000 -0.000118 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000000 15 H -0.000012 0.000003 0.000000 0.001761 0.000000 16 H 0.000603 -0.000502 -0.000006 0.001361 -0.000010 17 H -0.000165 0.000258 -0.000014 0.000018 0.000001 18 H 0.000001 0.000000 -0.000000 -0.000001 -0.000000 19 Al 10.926811 0.277179 0.483022 -0.001577 -0.001128 20 Cl 0.277179 16.638184 -0.013464 -0.011433 -0.014195 21 Cl 0.483022 -0.013464 16.790126 -0.000005 -0.000052 22 Cl -0.001577 -0.011433 -0.000005 16.780067 -0.013934 23 Cl -0.001128 -0.014195 -0.000052 -0.013934 16.781925 Mulliken charges: 1 1 Al 0.544599 2 Cl -0.220890 3 Cl -0.096578 4 Cl 0.140382 5 C -0.036925 6 N -0.101357 7 C -0.115606 8 C -0.191134 9 C -0.106342 10 C -0.152962 11 C -0.120020 12 C -0.168342 13 H 0.140822 14 H 0.143223 15 H 0.138251 16 H 0.137242 17 H 0.142868 18 H 0.141140 19 Al 0.549811 20 Cl -0.092353 21 Cl -0.230379 22 Cl -0.219988 23 Cl -0.225459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.544599 2 Cl -0.220890 3 Cl -0.096578 4 Cl 0.140382 5 C -0.036925 6 N -0.101357 7 C 0.025216 8 C -0.047911 9 C 0.031909 10 C -0.015721 11 C 0.022848 12 C -0.027202 19 Al 0.549811 20 Cl -0.092353 21 Cl -0.230379 22 Cl -0.219988 23 Cl -0.225459 Electronic spatial extent (au): = 9493.1703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0216 Y= 1.9579 Z= 2.0562 Tot= 3.4855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.9795 YY= -176.5536 ZZ= -151.0279 XY= -10.7958 XZ= -15.6041 YZ= 1.4126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.1259 YY= -5.7000 ZZ= 19.8258 XY= -10.7958 XZ= -15.6041 YZ= 1.4126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.7677 YYY= 1.6867 ZZZ= 11.6313 XYY= 29.1229 XXY= 59.3604 XXZ= 13.9765 XZZ= 4.1582 YZZ= -6.8075 YYZ= 25.5768 XYZ= 1.0702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8684.6552 YYYY= -3750.9873 ZZZZ= -1112.3541 XXXY= -403.1965 XXXZ= -259.8873 YYYX= -12.4187 YYYZ= 40.3115 ZZZX= -54.5713 ZZZY= 9.5174 XXYY= -2185.4007 XXZZ= -1471.1730 YYZZ= -775.9709 XXYZ= -2.2337 YYXZ= -94.9908 ZZXY= 14.4254 N-N= 2.421348542890D+03 E-N=-1.441500539312D+04 KE= 4.024782630197D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25458 LenP2D= 55809. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000118078 0.001421844 0.000151438 2 17 0.000112021 0.001025214 0.000169231 3 17 -0.000450821 -0.001070738 0.001365736 4 17 0.002492667 0.000561453 -0.000261413 5 6 0.008445870 0.002555236 -0.004371031 6 7 -0.011274540 -0.003177038 0.004890672 7 6 -0.001124332 -0.000399238 -0.000007796 8 6 0.000231187 0.000481175 -0.000353287 9 6 -0.001026642 -0.000243935 -0.000005493 10 6 0.000936230 0.000561368 -0.000220189 11 6 -0.000404334 -0.000153668 0.000283952 12 6 0.000971101 0.000256752 0.000015823 13 1 -0.000219325 -0.000043534 -0.000125880 14 1 -0.001100732 -0.000205716 -0.000257304 15 1 -0.000116981 0.000054389 -0.000033251 16 1 0.000570733 -0.000280793 0.000505109 17 1 0.000881568 0.000127375 0.000269637 18 1 0.000054477 -0.000096200 0.000161298 19 13 -0.002626407 0.000928218 -0.000896297 20 17 -0.000072536 0.000107077 -0.000462886 21 17 0.003280607 -0.001107426 -0.000456548 22 17 -0.000460223 0.000075257 0.000148068 23 17 0.000782334 -0.001377073 -0.000509588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011274540 RMS 0.002097232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 70 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 69 70 DE= -1.72D-04 DEPred=-3.07D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 8.0990D-01 1.4810D+00 Trust test= 5.62D-01 RLast= 4.94D-01 DXMaxT set to 8.10D-01 ITU= 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 0 ITU= -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 0 ITU= 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 1 ITU= 0 0 0 -1 0 1 0 -1 1 0 Eigenvalues --- 0.00036 0.00093 0.00103 0.00112 0.00195 Eigenvalues --- 0.00222 0.00283 0.00367 0.00487 0.00891 Eigenvalues --- 0.01242 0.01586 0.01588 0.02133 0.02406 Eigenvalues --- 0.02990 0.03238 0.03251 0.03567 0.04588 Eigenvalues --- 0.05658 0.06325 0.06713 0.06785 0.06795 Eigenvalues --- 0.07051 0.07087 0.07105 0.07676 0.09468 Eigenvalues --- 0.09520 0.09551 0.10686 0.11290 0.12699 Eigenvalues --- 0.12758 0.16686 0.18242 0.20368 0.26890 Eigenvalues --- 0.27688 0.29747 0.29762 0.31063 0.33954 Eigenvalues --- 0.42350 0.43382 0.43552 0.58905 0.60535 Eigenvalues --- 0.63997 0.66128 0.67261 0.67308 0.76440 Eigenvalues --- 0.99196 1.07742 1.21588 1.21695 1.46730 Eigenvalues --- 1.57559 1.57614 2.93972 RFO step: Lambda=-4.50765651D-04 EMin= 3.61563209D-04 Quartic linear search produced a step of -0.15819. B after Tr= 0.003911 -0.004961 -0.013991 Rot= 0.999999 -0.001156 0.000013 -0.000409 Ang= -0.14 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.71672 0.00012 -0.00358 -0.00212 -0.00621 -3.72293 Y1 5.45710 0.00142 -0.00094 -0.00930 -0.01606 5.44104 Z1 -0.96419 0.00015 -0.00228 0.01425 0.01048 -0.95372 X2 -7.01472 0.00011 -0.01538 -0.01337 -0.02259 -7.03731 Y2 -2.68867 0.00103 -0.00224 0.02976 0.02317 -2.66550 Z2 -2.66258 0.00017 0.02104 -0.11221 -0.11150 -2.77408 X3 -6.02987 -0.00045 0.00000 -0.00570 -0.00484 -6.03471 Y3 3.87276 -0.00107 -0.01263 0.01060 -0.00226 3.87051 Z3 -4.20272 0.00137 0.00327 0.01002 0.00809 -4.19463 X4 2.47736 0.00249 -0.00179 -0.00496 -0.00486 2.47250 Y4 2.33736 0.00056 0.01439 -0.00296 -0.00130 2.33606 Z4 4.31588 -0.00026 0.01365 -0.09976 -0.09462 4.22127 X5 5.21920 0.00845 0.00599 -0.01927 -0.01203 5.20716 Y5 3.16227 0.00256 -0.00768 0.00264 -0.01296 3.14931 Z5 3.21431 -0.00437 0.01740 -0.11559 -0.10475 3.10956 X6 7.16630 -0.01127 0.01050 -0.02308 -0.01178 7.15452 Y6 3.75219 -0.00318 -0.02329 -0.00674 -0.03461 3.71758 Z6 2.42204 0.00489 0.02345 -0.08449 -0.06623 2.35580 X7 4.04999 -0.00112 -0.00047 -0.01237 -0.00557 4.04442 Y7 -4.16020 -0.00040 0.00920 -0.01213 -0.00879 -4.16899 Z7 1.78203 -0.00001 0.00080 0.03715 0.01443 1.79646 X8 5.17100 0.00023 0.00009 -0.00915 -0.00309 5.16791 Y8 -2.51489 0.00048 0.00804 -0.00805 -0.00100 -2.51589 Z8 0.07402 -0.00035 -0.00054 0.04139 0.02119 0.09521 X9 3.70410 -0.00103 0.00240 -0.00661 0.00079 3.70489 Y9 -1.30108 -0.00024 -0.00059 0.01971 0.02108 -1.28000 Z9 -1.73325 -0.00001 -0.00802 0.06111 0.03624 -1.69701 X10 1.11644 0.00094 0.00414 -0.00920 0.00029 1.11673 Y10 -1.74119 0.00056 -0.00790 0.04495 0.03712 -1.70407 Z10 -1.83985 -0.00022 -0.01418 0.07597 0.04390 -1.79595 X11 -0.00164 -0.00040 0.00339 -0.01466 -0.00461 -0.00624 Y11 -3.39443 -0.00015 -0.00652 0.04414 0.03283 -3.36160 Z11 -0.13797 0.00028 -0.01273 0.07316 0.03867 -0.09929 X12 1.46296 0.00097 0.00121 -0.01581 -0.00699 1.45597 Y12 -4.60111 0.00026 0.00198 0.01454 0.00877 -4.59234 Z12 1.67441 0.00002 -0.00526 0.05278 0.02296 1.69737 X13 5.19103 -0.00022 -0.00215 -0.01294 -0.00707 5.18396 Y13 -5.09571 -0.00004 0.01578 -0.03538 -0.02777 -5.12348 Z13 3.19864 -0.00013 0.00657 0.02123 0.00211 3.20075 X14 7.18633 -0.00110 -0.00140 -0.00772 -0.00343 7.18290 Y14 -2.16326 -0.00021 0.01373 -0.02746 -0.01327 -2.17653 Z14 0.16339 -0.00026 0.00424 0.03128 0.01668 0.18007 X15 4.57654 -0.00012 0.00293 -0.00291 0.00400 4.58054 Y15 -0.00561 0.00005 -0.00186 0.02291 0.02676 0.02116 Z15 -3.05337 -0.00003 -0.00932 0.06588 0.04273 -3.01064 X16 -0.03129 0.00057 0.00627 -0.00414 0.00672 -0.02457 Y16 -0.78975 -0.00028 -0.01518 0.06496 0.05214 -0.73762 Z16 -3.24344 0.00051 -0.02040 0.09132 0.05523 -3.18821 X17 -2.01762 0.00088 0.00473 -0.01703 -0.00537 -2.02299 Y17 -3.73935 0.00013 -0.01215 0.06438 0.04598 -3.69337 Z17 -0.22568 0.00027 -0.01749 0.08517 0.04510 -0.18058 X18 0.58772 0.00005 0.00085 -0.01864 -0.00915 0.57857 Y18 -5.88425 -0.00010 0.00278 0.01222 0.00347 -5.88078 Z18 3.00414 0.00016 -0.00419 0.05042 0.01867 3.02281 X19 -7.66218 -0.00263 -0.00649 0.01606 0.01270 -7.64947 Y19 1.00587 0.00093 0.00192 -0.01130 -0.01724 0.98863 Z19 -1.44167 -0.00090 0.01019 -0.02587 -0.02758 -1.46925 X20 -4.85523 -0.00007 -0.00136 0.04468 0.04547 -4.80976 Y20 2.18525 0.00011 0.00427 -0.07183 -0.07999 2.10525 Z20 1.56213 -0.00046 0.00534 -0.04054 -0.04443 1.51770 X21 -11.32861 0.00328 -0.00047 0.05810 0.05979 -11.26882 Y21 2.13376 -0.00111 0.01691 0.00286 0.00654 2.14030 Z21 -0.43484 -0.00046 0.00375 0.01688 0.01131 -0.42354 X22 0.12419 -0.00046 -0.00431 -0.01687 -0.02163 0.10255 Y22 5.38358 0.00008 0.00039 0.01345 0.01324 5.39682 Z22 -1.84571 0.00015 -0.00424 -0.00868 -0.01443 -1.86014 X23 -5.37529 0.00078 -0.00511 0.00783 -0.00053 -5.37582 Y23 8.78937 -0.00138 0.00159 -0.04703 -0.05585 8.73352 Z23 0.37429 -0.00051 -0.01104 0.08070 0.07574 0.45003 Item Value Threshold Converged? Maximum Force 0.011275 0.000450 NO RMS Force 0.002097 0.000300 NO Maximum Displacement 0.111501 0.001800 NO RMS Displacement 0.035803 0.001200 NO Predicted change in Energy=-2.854554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.970090 2.879273 -0.504685 2 17 0 -3.723983 -1.410520 -1.467980 3 17 0 -3.193432 2.048183 -2.219701 4 17 0 1.308388 1.236189 2.233797 5 6 0 2.755513 1.666543 1.645507 6 7 0 3.786011 1.967257 1.246638 7 6 0 2.140215 -2.206136 0.950645 8 6 0 2.734739 -1.331354 0.050385 9 6 0 1.960543 -0.677347 -0.898020 10 6 0 0.590950 -0.901753 -0.950378 11 6 0 -0.003304 -1.778880 -0.052544 12 6 0 0.770467 -2.430162 0.898210 13 1 0 2.743233 -2.711227 1.693764 14 1 0 3.801028 -1.151771 0.095290 15 1 0 2.423916 0.011196 -1.593161 16 1 0 -0.013001 -0.390330 -1.687128 17 1 0 -1.070521 -1.954447 -0.095558 18 1 0 0.306168 -3.111976 1.599602 19 13 0 -4.047927 0.523161 -0.777493 20 17 0 -2.545216 1.114053 0.803132 21 17 0 -5.963202 1.132599 -0.224126 22 17 0 0.054269 2.855875 -0.984341 23 17 0 -2.844763 4.621578 0.238144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.733540 0.000000 3 Cl 2.264631 3.578994 0.000000 4 Cl 4.576836 6.784761 6.384306 0.000000 5 C 5.331544 7.819590 7.104605 1.620327 0.000000 6 N 6.085360 8.670556 7.793245 2.765422 1.145187 7 C 6.698803 6.393088 7.523171 3.766698 3.982344 8 C 6.338209 6.635268 7.191506 3.659787 3.395914 9 C 5.315462 5.759882 5.978195 3.727627 3.548989 10 C 4.588434 4.375546 4.963351 3.901856 4.245008 11 C 5.076521 3.997824 5.433221 4.004814 4.729206 12 C 6.137496 5.180599 6.744586 3.938944 4.613225 13 H 7.635593 7.315282 8.556353 4.234679 4.378053 14 H 7.065061 7.690030 8.032519 4.060643 3.382184 15 H 5.358911 6.311387 6.008033 4.170206 3.652273 16 H 3.989821 3.854893 4.042910 4.445817 4.796024 17 H 4.933706 3.036488 5.003977 4.611427 5.548099 18 H 6.745697 5.342951 7.311738 4.507015 5.369882 19 Al 3.153267 2.078662 2.266235 6.185984 7.311980 20 Cl 2.270938 3.594567 3.229598 4.112419 5.395606 21 Cl 4.367440 3.609533 3.534437 7.676467 8.932895 22 Cl 2.080539 5.719372 3.567357 3.814789 3.953142 23 Cl 2.086259 6.330095 3.575602 5.717706 6.486601 6 7 8 9 10 6 N 0.000000 7 C 4.495939 0.000000 8 C 3.662927 1.388946 0.000000 9 C 3.863395 2.405626 1.388011 0.000000 10 C 4.823538 2.777683 2.404561 1.388843 0.000000 11 C 5.484554 2.404914 2.776284 2.405182 1.388738 12 C 5.343426 1.388937 2.405109 2.777603 2.405314 13 H 4.814096 1.082116 2.145884 3.386239 3.859793 14 H 3.324780 2.145138 1.082238 2.144558 3.385341 15 H 3.707551 3.386443 2.144829 1.082602 2.146255 16 H 5.347681 3.858929 3.384457 2.144749 1.081254 17 H 6.384916 3.386253 3.858697 3.385598 2.144613 18 H 6.167049 2.146024 3.386538 3.860374 3.386529 19 Al 8.219070 6.980589 7.080195 6.128414 4.855868 20 Cl 6.403834 5.744447 5.867245 5.138570 4.119928 21 Cl 9.894795 8.842658 9.044368 8.155721 6.900938 22 Cl 4.437659 5.806832 5.078234 4.015594 3.795912 23 Cl 7.213158 8.483828 8.161096 7.242958 6.612405 11 12 13 14 15 11 C 0.000000 12 C 1.388101 0.000000 13 H 3.385607 2.145626 0.000000 14 H 3.858505 3.385744 2.471022 0.000000 15 H 3.386631 3.860187 4.279886 2.469777 0.000000 16 H 2.144768 3.385071 4.941034 4.278274 2.471561 17 H 1.082416 2.145487 4.280083 4.940921 4.279912 18 H 2.145345 1.082772 2.471589 4.280117 4.942953 19 Al 4.709981 5.894660 7.917590 8.072995 6.543101 20 Cl 3.944941 4.854302 6.587389 6.775678 5.625903 21 Cl 6.635249 7.700338 9.708518 10.032974 8.571788 22 Cl 4.727845 5.656777 6.737611 5.591515 3.752078 23 Cl 7.008870 7.951894 9.333518 8.804460 7.236593 16 17 18 19 20 16 H 0.000000 17 H 2.469393 0.000000 18 H 4.279231 2.471581 0.000000 19 Al 4.235863 3.933005 6.150036 0.000000 20 Cl 3.857030 3.521088 5.159852 2.259573 0.000000 21 Cl 6.313841 5.786598 7.787644 2.084684 3.569066 22 Cl 3.322090 5.019391 6.508107 4.723595 3.603655 23 Cl 6.069990 6.819340 8.461075 4.390461 3.565343 21 22 23 21 Cl 0.000000 22 Cl 6.305360 0.000000 23 Cl 4.702269 3.607847 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.145876 -1.622899 -0.377828 2 17 0 1.992653 3.034106 -0.418844 3 17 0 2.498766 -0.298807 -1.620818 4 17 0 -2.976508 -1.143982 1.551945 5 6 0 -4.099656 -1.768195 0.564850 6 7 0 -4.905504 -2.210283 -0.118246 7 6 0 -4.288169 2.207768 0.441391 8 6 0 -4.428419 1.380032 -0.665114 9 6 0 -3.320712 1.057135 -1.436669 10 6 0 -2.071821 1.566320 -1.105176 11 6 0 -1.931823 2.396643 -0.000841 12 6 0 -3.039023 2.716630 0.772812 13 1 0 -5.150951 2.454419 1.046159 14 1 0 -5.400532 0.978257 -0.919700 15 1 0 -3.429926 0.404473 -2.293484 16 1 0 -1.208125 1.312754 -1.704212 17 1 0 -0.958313 2.794437 0.255409 18 1 0 -2.928778 3.362011 1.635206 19 13 0 2.601470 1.126280 0.138272 20 17 0 0.958951 -0.002880 1.202602 21 17 0 4.423682 0.849001 1.112217 22 17 0 -0.655532 -1.945700 -1.367462 23 17 0 2.215482 -3.239756 0.393010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2750471 0.1395191 0.1095086 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2430.0960476989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2430.0771343105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25496 LenP2D= 55958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.45D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001110 0.000670 0.000707 Ang= 0.17 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22489932. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2706. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2715 965. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2706. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2688 2368. Error on total polarization charges = 0.01974 SCF Done: E(RwB97XD) = -4031.90776579 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77308-101.74635-101.74442-101.69401-101.69291 Alpha occ. eigenvalues -- -101.69196-101.69146 -56.26584 -56.26514 -14.45863 Alpha occ. eigenvalues -- -10.38766 -10.29036 -10.29008 -10.28996 -10.28950 Alpha occ. eigenvalues -- -10.28930 -10.28903 -9.65694 -9.63390 -9.63207 Alpha occ. eigenvalues -- -9.58156 -9.58041 -9.57945 -9.57900 -7.40458 Alpha occ. eigenvalues -- -7.39414 -7.39412 -7.37577 -7.37515 -7.37389 Alpha occ. eigenvalues -- -7.37332 -7.37233 -7.37049 -7.32457 -7.32344 Alpha occ. eigenvalues -- -7.32246 -7.32200 -7.32092 -7.32076 -7.31978 Alpha occ. eigenvalues -- -7.31959 -7.31879 -7.31866 -7.31834 -7.31822 Alpha occ. eigenvalues -- -4.33275 -4.33223 -2.87351 -2.87297 -2.87222 Alpha occ. eigenvalues -- -2.87170 -2.87053 -2.87001 -1.06567 -1.00549 Alpha occ. eigenvalues -- -0.99092 -0.96588 -0.96249 -0.92825 -0.92484 Alpha occ. eigenvalues -- -0.91704 -0.91647 -0.84985 -0.84963 -0.69990 Alpha occ. eigenvalues -- -0.69964 -0.66031 -0.61924 -0.58274 -0.58232 Alpha occ. eigenvalues -- -0.54995 -0.53824 -0.53155 -0.53055 -0.52700 Alpha occ. eigenvalues -- -0.51260 -0.50966 -0.50746 -0.50639 -0.48849 Alpha occ. eigenvalues -- -0.48458 -0.47933 -0.47527 -0.46785 -0.46369 Alpha occ. eigenvalues -- -0.45309 -0.43639 -0.43568 -0.43156 -0.42720 Alpha occ. eigenvalues -- -0.42661 -0.42385 -0.42349 -0.41729 -0.41656 Alpha occ. eigenvalues -- -0.41442 -0.41349 -0.41196 -0.33693 -0.33656 Alpha virt. eigenvalues -- 0.03887 0.05061 0.05096 0.05694 0.06180 Alpha virt. eigenvalues -- 0.07366 0.08300 0.08499 0.09187 0.10058 Alpha virt. eigenvalues -- 0.10466 0.11848 0.12636 0.12911 0.14114 Alpha virt. eigenvalues -- 0.16059 0.16139 0.16545 0.17423 0.17881 Alpha virt. eigenvalues -- 0.18306 0.19077 0.19421 0.19936 0.20155 Alpha virt. eigenvalues -- 0.20965 0.21798 0.22139 0.22793 0.24288 Alpha virt. eigenvalues -- 0.24503 0.24972 0.25820 0.25996 0.26932 Alpha virt. eigenvalues -- 0.27427 0.28286 0.28876 0.29014 0.29328 Alpha virt. eigenvalues -- 0.29648 0.30235 0.30638 0.30829 0.31044 Alpha virt. eigenvalues -- 0.31378 0.32064 0.32949 0.33444 0.33954 Alpha virt. eigenvalues -- 0.34534 0.35473 0.35637 0.36567 0.36974 Alpha virt. eigenvalues -- 0.37394 0.38674 0.38968 0.39125 0.40131 Alpha virt. eigenvalues -- 0.40410 0.41068 0.41255 0.41415 0.41536 Alpha virt. eigenvalues -- 0.41878 0.42221 0.42666 0.43739 0.43867 Alpha virt. eigenvalues -- 0.44262 0.44717 0.46525 0.46627 0.47462 Alpha virt. eigenvalues -- 0.47588 0.47991 0.48198 0.49209 0.49993 Alpha virt. eigenvalues -- 0.50103 0.50537 0.51479 0.51712 0.52031 Alpha virt. eigenvalues -- 0.52358 0.52646 0.52706 0.53358 0.54158 Alpha virt. eigenvalues -- 0.54768 0.54909 0.55630 0.55935 0.56740 Alpha virt. eigenvalues -- 0.56868 0.57608 0.57889 0.58118 0.58204 Alpha virt. eigenvalues -- 0.59014 0.60093 0.60237 0.60688 0.60870 Alpha virt. eigenvalues -- 0.61402 0.62246 0.63051 0.63440 0.64220 Alpha virt. eigenvalues -- 0.64978 0.65319 0.66102 0.66365 0.66527 Alpha virt. eigenvalues -- 0.66814 0.68303 0.68489 0.69071 0.69627 Alpha virt. eigenvalues -- 0.70725 0.71637 0.72775 0.72891 0.74302 Alpha virt. eigenvalues -- 0.74624 0.74758 0.75292 0.75509 0.76410 Alpha virt. eigenvalues -- 0.76942 0.77537 0.78522 0.79109 0.80853 Alpha virt. eigenvalues -- 0.81438 0.82027 0.82817 0.83250 0.84036 Alpha virt. eigenvalues -- 0.84451 0.84920 0.85210 0.85847 0.86411 Alpha virt. eigenvalues -- 0.87338 0.87520 0.88029 0.88639 0.89019 Alpha virt. eigenvalues -- 0.89904 0.91740 0.93089 0.94572 0.95549 Alpha virt. eigenvalues -- 0.97023 0.97937 1.00118 1.01648 1.01869 Alpha virt. eigenvalues -- 1.04954 1.05721 1.07017 1.07382 1.07437 Alpha virt. eigenvalues -- 1.07959 1.08303 1.08764 1.09586 1.10912 Alpha virt. eigenvalues -- 1.11354 1.11658 1.12036 1.12776 1.13142 Alpha virt. eigenvalues -- 1.13596 1.14769 1.15139 1.15534 1.16233 Alpha virt. eigenvalues -- 1.16433 1.17579 1.17912 1.18395 1.18836 Alpha virt. eigenvalues -- 1.19107 1.19396 1.19952 1.20682 1.21347 Alpha virt. eigenvalues -- 1.21842 1.22332 1.24682 1.25846 1.26515 Alpha virt. eigenvalues -- 1.26943 1.28530 1.28885 1.30591 1.31283 Alpha virt. eigenvalues -- 1.32576 1.33198 1.34301 1.35091 1.36107 Alpha virt. eigenvalues -- 1.37690 1.38663 1.39263 1.41121 1.43609 Alpha virt. eigenvalues -- 1.43745 1.45040 1.45743 1.46402 1.48287 Alpha virt. eigenvalues -- 1.51769 1.54627 1.55419 1.58393 1.58927 Alpha virt. eigenvalues -- 1.61271 1.61908 1.64989 1.66715 1.66997 Alpha virt. eigenvalues -- 1.68110 1.68897 1.69884 1.71229 1.72487 Alpha virt. eigenvalues -- 1.76577 1.77703 1.81479 1.81662 1.82175 Alpha virt. eigenvalues -- 1.82486 1.83409 1.83677 1.83956 1.84505 Alpha virt. eigenvalues -- 1.84998 1.85729 1.86253 1.86646 1.86818 Alpha virt. eigenvalues -- 1.87707 1.87825 1.88363 1.88835 1.89124 Alpha virt. eigenvalues -- 1.89897 1.89986 1.90386 1.91274 1.91901 Alpha virt. eigenvalues -- 1.93453 1.95021 1.95278 1.95712 1.96108 Alpha virt. eigenvalues -- 1.97013 1.97378 1.97922 1.98833 1.99079 Alpha virt. eigenvalues -- 1.99887 2.00708 2.01099 2.01724 2.01840 Alpha virt. eigenvalues -- 2.02307 2.03121 2.04375 2.04820 2.06035 Alpha virt. eigenvalues -- 2.06334 2.06618 2.08265 2.09296 2.10395 Alpha virt. eigenvalues -- 2.10535 2.10737 2.11198 2.12427 2.12748 Alpha virt. eigenvalues -- 2.13054 2.13325 2.13537 2.13691 2.14337 Alpha virt. eigenvalues -- 2.14457 2.14633 2.15043 2.15172 2.15545 Alpha virt. eigenvalues -- 2.16462 2.16510 2.17001 2.17156 2.17264 Alpha virt. eigenvalues -- 2.17645 2.17983 2.18623 2.19208 2.20221 Alpha virt. eigenvalues -- 2.22953 2.25196 2.25541 2.25868 2.26551 Alpha virt. eigenvalues -- 2.27122 2.28183 2.28608 2.31179 2.31332 Alpha virt. eigenvalues -- 2.31706 2.32280 2.33050 2.33176 2.34027 Alpha virt. eigenvalues -- 2.34342 2.34560 2.35165 2.35356 2.36058 Alpha virt. eigenvalues -- 2.36207 2.36932 2.37282 2.37623 2.37954 Alpha virt. eigenvalues -- 2.38369 2.38710 2.39175 2.39393 2.40254 Alpha virt. eigenvalues -- 2.41515 2.42119 2.42409 2.43461 2.45132 Alpha virt. eigenvalues -- 2.45862 2.46205 2.46587 2.47407 2.48253 Alpha virt. eigenvalues -- 2.48897 2.49921 2.50324 2.52038 2.54255 Alpha virt. eigenvalues -- 2.54536 2.55242 2.55997 2.57493 2.60550 Alpha virt. eigenvalues -- 2.60730 2.61427 2.62595 2.66990 2.68255 Alpha virt. eigenvalues -- 2.69941 2.70799 2.71026 2.71660 2.72664 Alpha virt. eigenvalues -- 2.73307 2.73717 2.74572 2.77740 2.78458 Alpha virt. eigenvalues -- 2.78778 2.82460 2.83549 2.84337 2.85055 Alpha virt. eigenvalues -- 2.85387 2.85902 2.86401 2.86811 2.90456 Alpha virt. eigenvalues -- 2.90753 2.91671 2.91941 2.97970 2.98221 Alpha virt. eigenvalues -- 2.98747 2.98984 3.00490 3.00737 3.01476 Alpha virt. eigenvalues -- 3.06352 3.06860 3.06921 3.09881 3.11955 Alpha virt. eigenvalues -- 3.13388 3.13801 3.14088 3.14682 3.14835 Alpha virt. eigenvalues -- 3.15374 3.16138 3.16874 3.21238 3.21587 Alpha virt. eigenvalues -- 3.23310 3.23418 3.25440 3.26978 3.28205 Alpha virt. eigenvalues -- 3.29877 3.31631 3.32194 3.32586 3.35465 Alpha virt. eigenvalues -- 3.36332 3.39689 3.39790 3.40034 3.40128 Alpha virt. eigenvalues -- 3.40686 3.40943 3.42300 3.43944 3.49493 Alpha virt. eigenvalues -- 3.49730 3.49974 3.50301 3.53721 3.59603 Alpha virt. eigenvalues -- 3.59638 3.63398 3.64715 3.64904 3.68269 Alpha virt. eigenvalues -- 3.69583 3.72046 3.72854 3.77372 3.84725 Alpha virt. eigenvalues -- 3.85416 3.85665 3.86171 3.86632 3.86711 Alpha virt. eigenvalues -- 3.86874 3.88751 3.89526 3.91122 3.91748 Alpha virt. eigenvalues -- 3.92173 3.92547 3.93534 3.94552 3.95166 Alpha virt. eigenvalues -- 3.96860 3.97295 3.98435 4.00511 4.02000 Alpha virt. eigenvalues -- 4.02433 4.03898 4.03986 4.07551 4.07743 Alpha virt. eigenvalues -- 4.15892 4.18780 4.19196 4.23896 4.24421 Alpha virt. eigenvalues -- 4.25097 4.30604 4.32227 4.32623 4.33197 Alpha virt. eigenvalues -- 4.36067 4.36298 4.40539 4.40927 4.41018 Alpha virt. eigenvalues -- 4.41501 4.41803 4.50885 4.56321 4.56988 Alpha virt. eigenvalues -- 4.57570 4.57912 4.64037 4.68226 4.68653 Alpha virt. eigenvalues -- 4.69581 4.74358 4.74663 4.75545 4.76468 Alpha virt. eigenvalues -- 4.81108 4.85041 4.85418 4.86067 4.86913 Alpha virt. eigenvalues -- 4.87114 4.91124 4.96757 5.07968 5.08268 Alpha virt. eigenvalues -- 5.11897 5.13287 5.15156 5.22559 5.23004 Alpha virt. eigenvalues -- 5.30521 5.31247 5.31615 5.44652 5.45354 Alpha virt. eigenvalues -- 5.52746 5.53746 5.55801 5.63926 5.64133 Alpha virt. eigenvalues -- 5.66664 5.68346 5.68443 5.87583 5.87791 Alpha virt. eigenvalues -- 5.92019 5.97137 6.26608 6.26807 6.32092 Alpha virt. eigenvalues -- 6.89940 7.81197 7.87472 8.09343 8.10415 Alpha virt. eigenvalues -- 8.13344 8.13877 8.13987 8.14494 8.15062 Alpha virt. eigenvalues -- 8.16140 8.17001 8.17646 8.18198 8.18668 Alpha virt. eigenvalues -- 8.18981 8.19971 8.20491 8.21620 8.22658 Alpha virt. eigenvalues -- 8.23089 8.24149 8.25235 8.25627 8.27611 Alpha virt. eigenvalues -- 8.28766 8.29957 8.30000 8.30330 8.30697 Alpha virt. eigenvalues -- 8.32457 8.32731 8.34399 8.35168 8.35579 Alpha virt. eigenvalues -- 8.36223 8.46117 8.49885 9.43399 9.46773 Alpha virt. eigenvalues -- 9.49211 9.54672 9.55916 9.61226 10.81053 Alpha virt. eigenvalues -- 10.83118 10.84448 10.85535 10.86013 10.86736 Alpha virt. eigenvalues -- 10.87591 10.88293 10.89249 10.89963 10.92751 Alpha virt. eigenvalues -- 10.94345 11.03947 11.08172 11.09522 11.10722 Alpha virt. eigenvalues -- 11.21210 11.23486 11.28163 11.29004 11.44526 Alpha virt. eigenvalues -- 22.49964 22.68301 23.28615 23.29096 23.39449 Alpha virt. eigenvalues -- 23.39541 24.25795 24.96583 24.99809 25.03951 Alpha virt. eigenvalues -- 25.23680 25.30477 25.48689 26.67391 32.23941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929199 -0.001468 0.275936 0.002184 -0.000251 -0.000048 2 Cl -0.001468 16.773516 -0.011775 0.000000 0.000000 0.000000 3 Cl 0.275936 -0.011775 16.634921 -0.000001 0.000001 -0.000000 4 Cl 0.002184 0.000000 -0.000001 16.516332 0.402849 -0.050764 5 C -0.000251 0.000000 0.000001 0.402849 4.785452 0.859703 6 N -0.000048 0.000000 -0.000000 -0.050764 0.859703 6.277197 7 C 0.000021 -0.000011 0.000001 0.005070 -0.001943 -0.000868 8 C -0.000111 0.000009 -0.000002 -0.006664 0.003728 -0.002553 9 C 0.000071 -0.000103 -0.000077 0.000656 0.001300 -0.001592 10 C 0.000430 0.000061 -0.000184 0.000467 -0.001956 -0.000217 11 C 0.000525 -0.005681 0.000075 -0.000299 0.000173 0.000069 12 C -0.000055 0.000035 0.000002 -0.003784 -0.000030 0.000075 13 H 0.000000 0.000000 -0.000000 0.000140 -0.000014 -0.000011 14 H -0.000002 0.000000 0.000000 -0.000172 -0.000058 0.001644 15 H 0.000060 -0.000002 0.000001 -0.000235 0.000710 0.000684 16 H 0.000321 0.001387 0.000239 -0.000010 -0.000077 -0.000009 17 H 0.000147 0.006081 0.000163 -0.000148 0.000002 0.000001 18 H -0.000003 -0.000001 -0.000000 -0.000211 0.000006 0.000001 19 Al 0.014505 0.482582 0.273966 -0.000019 -0.000000 -0.000000 20 Cl 0.267904 -0.012071 -0.039494 -0.000439 -0.000032 -0.000001 21 Cl -0.000798 -0.014427 -0.014928 0.000000 0.000000 0.000000 22 Cl 0.482305 0.000005 -0.012129 -0.002991 0.003145 -0.000336 23 Cl 0.489468 -0.000005 -0.013335 -0.000012 -0.000005 0.000000 7 8 9 10 11 12 1 Al 0.000021 -0.000111 0.000071 0.000430 0.000525 -0.000055 2 Cl -0.000011 0.000009 -0.000103 0.000061 -0.005681 0.000035 3 Cl 0.000001 -0.000002 -0.000077 -0.000184 0.000075 0.000002 4 Cl 0.005070 -0.006664 0.000656 0.000467 -0.000299 -0.003784 5 C -0.001943 0.003728 0.001300 -0.001956 0.000173 -0.000030 6 N -0.000868 -0.002553 -0.001592 -0.000217 0.000069 0.000075 7 C 4.952162 0.436156 -0.049487 -0.035701 -0.042442 0.472568 8 C 0.436156 5.064898 0.414927 -0.024104 -0.048063 -0.031825 9 C -0.049487 0.414927 5.001099 0.428094 -0.034358 -0.027373 10 C -0.035701 -0.024104 0.428094 5.043973 0.414701 -0.032828 11 C -0.042442 -0.048063 -0.034358 0.414701 4.989730 0.479888 12 C 0.472568 -0.031825 -0.027373 -0.032828 0.479888 4.911143 13 H 0.444461 -0.040255 0.007293 -0.002521 0.008588 -0.038377 14 H -0.039448 0.453103 -0.046111 0.008991 -0.003294 0.008157 15 H 0.008367 -0.041546 0.452181 -0.044501 0.009100 -0.003144 16 H -0.001711 0.005970 -0.033031 0.436826 -0.035834 0.005805 17 H 0.005007 -0.001314 0.003478 -0.049416 0.426493 -0.013666 18 H -0.035403 0.006816 -0.002076 0.007275 -0.035297 0.438888 19 Al -0.000025 0.000026 -0.000240 0.000614 -0.000026 0.000223 20 Cl -0.000119 0.000078 -0.000428 -0.000167 -0.002013 0.000976 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000010 -0.000000 22 Cl 0.000155 -0.000954 -0.002092 -0.002507 0.000322 -0.000103 23 Cl 0.000000 -0.000000 0.000004 -0.000022 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000060 0.000321 0.000147 -0.000003 2 Cl 0.000000 0.000000 -0.000002 0.001387 0.006081 -0.000001 3 Cl -0.000000 0.000000 0.000001 0.000239 0.000163 -0.000000 4 Cl 0.000140 -0.000172 -0.000235 -0.000010 -0.000148 -0.000211 5 C -0.000014 -0.000058 0.000710 -0.000077 0.000002 0.000006 6 N -0.000011 0.001644 0.000684 -0.000009 0.000001 0.000001 7 C 0.444461 -0.039448 0.008367 -0.001711 0.005007 -0.035403 8 C -0.040255 0.453103 -0.041546 0.005970 -0.001314 0.006816 9 C 0.007293 -0.046111 0.452181 -0.033031 0.003478 -0.002076 10 C -0.002521 0.008991 -0.044501 0.436826 -0.049416 0.007275 11 C 0.008588 -0.003294 0.009100 -0.035834 0.426493 -0.035297 12 C -0.038377 0.008157 -0.003144 0.005805 -0.013666 0.438888 13 H 0.488525 -0.004271 -0.000120 0.000038 -0.000198 -0.004128 14 H -0.004271 0.482332 -0.004294 -0.000122 0.000039 -0.000121 15 H -0.000120 -0.004294 0.486520 -0.003940 -0.000080 0.000027 16 H 0.000038 -0.000122 -0.003940 0.489694 -0.004490 -0.000111 17 H -0.000198 0.000039 -0.000080 -0.004490 0.490083 -0.003426 18 H -0.004128 -0.000121 0.000027 -0.000111 -0.003426 0.486567 19 Al 0.000000 0.000000 -0.000013 0.000592 0.000026 -0.000000 20 Cl -0.000001 0.000000 0.000003 -0.000627 0.000128 0.000002 21 Cl 0.000000 0.000000 0.000000 -0.000007 -0.000020 0.000000 22 Cl 0.000000 -0.000013 0.001768 0.001414 0.000015 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000013 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014505 0.267904 -0.000798 0.482305 0.489468 2 Cl 0.482582 -0.012071 -0.014427 0.000005 -0.000005 3 Cl 0.273966 -0.039494 -0.014928 -0.012129 -0.013335 4 Cl -0.000019 -0.000439 0.000000 -0.002991 -0.000012 5 C -0.000000 -0.000032 0.000000 0.003145 -0.000005 6 N -0.000000 -0.000001 0.000000 -0.000336 0.000000 7 C -0.000025 -0.000119 0.000000 0.000155 0.000000 8 C 0.000026 0.000078 0.000000 -0.000954 -0.000000 9 C -0.000240 -0.000428 -0.000000 -0.002092 0.000004 10 C 0.000614 -0.000167 -0.000004 -0.002507 -0.000022 11 C -0.000026 -0.002013 0.000010 0.000322 0.000010 12 C 0.000223 0.000976 -0.000000 -0.000103 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000013 -0.000000 15 H -0.000013 0.000003 0.000000 0.001768 0.000000 16 H 0.000592 -0.000627 -0.000007 0.001414 -0.000013 17 H 0.000026 0.000128 -0.000020 0.000015 0.000001 18 H -0.000000 0.000002 0.000000 -0.000001 -0.000000 19 Al 10.927105 0.278055 0.488638 -0.001527 -0.001239 20 Cl 0.278055 16.642578 -0.013929 -0.011719 -0.013982 21 Cl 0.488638 -0.013929 16.778689 -0.000006 -0.000065 22 Cl -0.001527 -0.011719 -0.000006 16.777655 -0.014228 23 Cl -0.001239 -0.013982 -0.000065 -0.014228 16.774077 Mulliken charges: 1 1 Al 0.539658 2 Cl -0.218132 3 Cl -0.093379 4 Cl 0.138049 5 C -0.052704 6 N -0.082976 7 C -0.116809 8 C -0.188319 9 C -0.112134 10 C -0.147301 11 C -0.122375 12 C -0.166575 13 H 0.140849 14 H 0.143639 15 H 0.138453 16 H 0.137696 17 H 0.141095 18 H 0.141198 19 Al 0.536757 20 Cl -0.094704 21 Cl -0.223153 22 Cl -0.218180 23 Cl -0.220655 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.539658 2 Cl -0.218132 3 Cl -0.093379 4 Cl 0.138049 5 C -0.052704 6 N -0.082976 7 C 0.024040 8 C -0.044680 9 C 0.026319 10 C -0.009605 11 C 0.018720 12 C -0.025377 19 Al 0.536757 20 Cl -0.094704 21 Cl -0.223153 22 Cl -0.218180 23 Cl -0.220655 Electronic spatial extent (au): = 9430.6090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0748 Y= 1.9374 Z= 2.0353 Tot= 3.4929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -184.5179 YY= -175.9262 ZZ= -151.2742 XY= -10.8886 XZ= -15.3880 YZ= 1.7033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9452 YY= -5.3534 ZZ= 19.2986 XY= -10.8886 XZ= -15.3880 YZ= 1.7033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.8111 YYY= 0.7019 ZZZ= 11.0388 XYY= 28.9686 XXY= 59.1551 XXZ= 14.4002 XZZ= 4.6160 YZZ= -6.2936 YYZ= 25.5710 XYZ= 1.7482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8629.7584 YYYY= -3714.7897 ZZZZ= -1098.2184 XXXY= -401.5810 XXXZ= -258.3632 YYYX= -12.1252 YYYZ= 40.7012 ZZZX= -52.6299 ZZZY= 9.1972 XXYY= -2164.6564 XXZZ= -1463.3212 YYZZ= -767.8940 XXYZ= -1.9356 YYXZ= -94.1397 ZZXY= 12.9196 N-N= 2.430077134310D+03 E-N=-1.443262945693D+04 KE= 4.024917893421D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25496 LenP2D= 55958. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000250990 -0.000491541 0.000064427 2 17 0.000681781 -0.002047479 -0.000491389 3 17 0.000033579 0.000567620 -0.000440734 4 17 0.000139790 0.000132534 0.000402402 5 6 -0.010364466 -0.003478726 0.004854322 6 7 0.010034635 0.003531562 -0.004568076 7 6 -0.000352270 0.000165062 -0.000532058 8 6 0.000257212 -0.000557402 0.000617523 9 6 -0.000666028 0.000009114 -0.000450854 10 6 0.000528259 -0.000463770 0.000852563 11 6 -0.000094421 0.000238756 -0.000470154 12 6 0.000456234 -0.000111004 0.000459213 13 1 0.000065933 -0.000015664 -0.000060189 14 1 -0.000134128 -0.000110742 -0.000151820 15 1 -0.000215635 -0.000172287 0.000148496 16 1 -0.000604260 0.000296242 -0.000408204 17 1 0.000185733 0.000075092 0.000090316 18 1 0.000162754 0.000269702 -0.000248838 19 13 -0.000067805 0.001314426 -0.000759150 20 17 0.000230097 0.000490027 0.000362078 21 17 -0.001177400 -0.000080407 0.000920393 22 17 0.001424810 0.000217495 -0.000368350 23 17 -0.000273412 0.000221390 0.000178082 ------------------------------------------------------------------- Cartesian Forces: Max 0.010364466 RMS 0.002068234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 71 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 70 71 DE= -2.60D-05 DEPred=-2.85D-04 R= 9.09D-02 Trust test= 9.09D-02 RLast= 2.97D-01 DXMaxT set to 4.05D-01 ITU= -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 1 ITU= 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 1 ITU= 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 0 ITU= 1 0 0 0 -1 0 1 0 -1 1 Eigenvalues --- 0.00017 0.00067 0.00093 0.00106 0.00220 Eigenvalues --- 0.00281 0.00304 0.00388 0.00539 0.00892 Eigenvalues --- 0.01282 0.01586 0.01590 0.02133 0.02404 Eigenvalues --- 0.03036 0.03251 0.03291 0.03567 0.04589 Eigenvalues --- 0.05653 0.06325 0.06713 0.06785 0.06797 Eigenvalues --- 0.07052 0.07087 0.07105 0.07685 0.09468 Eigenvalues --- 0.09519 0.09555 0.10687 0.11309 0.12698 Eigenvalues --- 0.12759 0.16679 0.18243 0.20372 0.26910 Eigenvalues --- 0.27806 0.29747 0.29762 0.31061 0.33971 Eigenvalues --- 0.42352 0.43386 0.43553 0.58931 0.60581 Eigenvalues --- 0.63994 0.66127 0.67260 0.67307 0.76447 Eigenvalues --- 0.99196 1.07742 1.21588 1.21696 1.46730 Eigenvalues --- 1.57559 1.57614 2.94082 RFO step: Lambda=-2.70966087D-04 EMin= 1.66544478D-04 Quartic linear search produced a step of -0.47500. Maximum step size ( 0.405) exceeded in Quadratic search. -- Step size scaled by 0.623 B after Tr= 0.007208 0.000490 -0.011006 Rot= 0.999999 -0.001142 0.000920 -0.000543 Ang= -0.18 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.72293 -0.00025 0.00295 0.00926 0.01525 -3.70768 Y1 5.44104 -0.00049 0.00763 0.00647 0.01273 5.45377 Z1 -0.95372 0.00006 -0.00498 0.00489 -0.00546 -0.95917 X2 -7.03731 0.00068 0.01073 0.06552 0.09152 -6.94579 Y2 -2.66550 -0.00205 -0.01101 0.01544 0.00379 -2.66170 Z2 -2.77408 -0.00049 0.05296 -0.08310 -0.06002 -2.83410 X3 -6.03471 0.00003 0.00230 -0.00861 0.00437 -6.03035 Y3 3.87051 0.00057 0.00107 0.05580 0.06040 3.93091 Z3 -4.19463 -0.00044 -0.00384 -0.00164 -0.01862 -4.21325 X4 2.47250 0.00014 0.00231 0.01632 0.01558 2.48808 Y4 2.33606 0.00013 0.00062 -0.05953 -0.06541 2.27065 Z4 4.22127 0.00040 0.04494 -0.03545 0.00826 4.22952 X5 5.20716 -0.01036 0.00571 -0.02096 -0.01720 5.18997 Y5 3.14931 -0.00348 0.00616 0.03716 0.04237 3.19168 Z5 3.10956 0.00485 0.04976 -0.07237 -0.01678 3.09277 X6 7.15452 0.01003 0.00559 -0.04691 -0.04250 7.11203 Y6 3.71758 0.00353 0.01644 0.11632 0.13574 3.85332 Z6 2.35580 -0.00457 0.03146 -0.10937 -0.06704 2.28877 X7 4.04442 -0.00035 0.00265 0.00396 0.01510 4.05952 Y7 -4.16899 0.00017 0.00417 -0.05267 -0.04770 -4.21669 Z7 1.79646 -0.00053 -0.00686 0.00295 -0.01709 1.77937 X8 5.16791 0.00026 0.00147 -0.00968 0.00161 5.16952 Y8 -2.51589 -0.00056 0.00048 -0.04635 -0.03998 -2.55587 Z8 0.09521 0.00062 -0.01007 -0.00010 -0.01752 0.07769 X9 3.70489 -0.00067 -0.00038 -0.03486 -0.02356 3.68133 Y9 -1.28000 0.00001 -0.01001 -0.00285 -0.00458 -1.28458 Z9 -1.69701 -0.00045 -0.01721 0.04361 0.01920 -1.67781 X10 1.11673 0.00053 -0.00014 -0.04458 -0.03250 1.08423 Y10 -1.70407 -0.00046 -0.01763 0.03164 0.01962 -1.68445 Z10 -1.79595 0.00085 -0.02085 0.08961 0.05588 -1.74007 X11 -0.00624 -0.00009 0.00219 -0.03050 -0.01742 -0.02366 Y11 -3.36160 0.00024 -0.01560 0.02541 0.01033 -3.35126 Z11 -0.09929 -0.00047 -0.01837 0.09276 0.05567 -0.04363 X12 1.45597 0.00046 0.00332 -0.00643 0.00592 1.46189 Y12 -4.59234 -0.00011 -0.00416 -0.01641 -0.02246 -4.61480 Z12 1.69737 0.00046 -0.01090 0.04973 0.01995 1.71732 X13 5.18396 0.00007 0.00336 0.02326 0.03365 5.21761 Y13 -5.12348 -0.00002 0.01319 -0.08645 -0.07435 -5.19783 Z13 3.20075 -0.00006 -0.00100 -0.03111 -0.04541 3.15534 X14 7.18290 -0.00013 0.00163 -0.00087 0.01014 7.19304 Y14 -2.17653 -0.00011 0.00630 -0.07495 -0.06068 -2.23721 Z14 0.18007 -0.00015 -0.00792 -0.03652 -0.04736 0.13271 X15 4.58054 -0.00022 -0.00190 -0.04612 -0.03535 4.54519 Y15 0.02116 -0.00017 -0.01271 0.00457 0.00409 0.02525 Z15 -3.01064 0.00015 -0.02030 0.04310 0.02018 -2.99046 X16 -0.02457 -0.00060 -0.00319 -0.06518 -0.05473 -0.07930 Y16 -0.73762 0.00030 -0.02476 0.06615 0.04884 -0.68878 Z16 -3.18821 -0.00041 -0.02623 0.12443 0.08544 -3.10277 X17 -2.02299 0.00019 0.00255 -0.03861 -0.02473 -2.04772 Y17 -3.69337 0.00008 -0.02184 0.05297 0.02957 -3.66380 Z17 -0.18058 0.00009 -0.02142 0.12896 0.08438 -0.09620 X18 0.57857 0.00016 0.00435 0.00336 0.01570 0.59427 Y18 -5.88078 0.00027 -0.00165 -0.01967 -0.02718 -5.90796 Z18 3.02281 -0.00025 -0.00887 0.05262 0.02033 3.04314 X19 -7.64947 -0.00007 -0.00603 0.01944 0.02229 -7.62718 Y19 0.98863 0.00131 0.00819 0.00181 0.00563 0.99426 Z19 -1.46925 -0.00076 0.01310 -0.03871 -0.04838 -1.51763 X20 -4.80976 0.00023 -0.02160 0.00693 -0.01257 -4.82233 Y20 2.10525 0.00049 0.03800 -0.00004 0.02974 2.13500 Z20 1.51770 0.00036 0.02110 -0.02124 -0.01513 1.50257 X21 -11.26882 -0.00118 -0.02840 0.00372 -0.01892 -11.28774 Y21 2.14030 -0.00008 -0.00311 -0.06328 -0.07717 2.06313 Z21 -0.42354 0.00092 -0.00537 0.00146 -0.03097 -0.45450 X22 0.10255 0.00142 0.01028 0.00963 0.02464 0.12720 Y22 5.39682 0.00022 -0.00629 -0.00030 -0.00176 5.39506 Z22 -1.86014 -0.00037 0.00685 0.00581 0.01420 -1.84593 X23 -5.37582 -0.00027 0.00025 0.02659 0.02370 -5.35213 Y23 8.73352 0.00022 0.02653 -0.00176 0.01839 8.75191 Z23 0.45003 0.00018 -0.03598 0.04313 0.00631 0.45633 Item Value Threshold Converged? Maximum Force 0.010364 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.135742 0.001800 NO RMS Displacement 0.040834 0.001200 NO Predicted change in Energy=-3.984342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.962022 2.886011 -0.507573 2 17 0 -3.675552 -1.408512 -1.499740 3 17 0 -3.191122 2.080146 -2.229554 4 17 0 1.316633 1.201578 2.238167 5 6 0 2.746413 1.688964 1.636625 6 7 0 3.763522 2.039089 1.211163 7 6 0 2.148205 -2.231377 0.941602 8 6 0 2.735591 -1.352509 0.041112 9 6 0 1.948075 -0.679770 -0.887860 10 6 0 0.573752 -0.891373 -0.920808 11 6 0 -0.012520 -1.773412 -0.023087 12 6 0 0.773600 -2.442049 0.908769 13 1 0 2.761038 -2.750574 1.669732 14 1 0 3.806395 -1.183880 0.070229 15 1 0 2.405212 0.013361 -1.582484 16 1 0 -0.041963 -0.364484 -1.641916 17 1 0 -1.083608 -1.938799 -0.050908 18 1 0 0.314476 -3.126360 1.610359 19 13 0 -4.036132 0.526139 -0.803097 20 17 0 -2.551867 1.129793 0.795125 21 17 0 -5.973213 1.091763 -0.240513 22 17 0 0.067309 2.854945 -0.976825 23 17 0 -2.832224 4.631312 0.241481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.729007 0.000000 3 Cl 2.263918 3.596949 0.000000 4 Cl 4.596301 6.760653 6.407204 0.000000 5 C 5.310354 7.789273 7.096103 1.625936 0.000000 6 N 6.037648 8.635669 7.759336 2.782701 1.156770 7 C 6.721736 6.368155 7.560019 3.762682 4.026163 8 C 6.350880 6.593945 7.215606 3.655660 3.434580 9 C 5.305494 5.703564 5.985702 3.702733 3.552642 10 C 4.568320 4.319627 4.971621 3.861533 4.233091 11 C 5.074003 3.966290 5.460944 3.966167 4.728044 12 C 6.154500 5.163726 6.783682 3.916401 4.635411 13 H 7.669357 7.299066 8.600494 4.246048 4.439685 14 H 7.083255 7.648189 8.056557 4.072993 3.439533 15 H 5.336692 6.245339 6.000771 4.146593 3.645096 16 H 3.941963 3.783275 4.029731 4.399247 4.768702 17 H 4.925337 3.016371 5.033889 4.567601 5.538726 18 H 6.768802 5.342662 7.358115 4.486591 5.394659 19 Al 3.155671 2.087632 2.272391 6.193351 7.301186 20 Cl 2.264783 3.601676 3.234271 4.129505 5.393752 21 Cl 4.402306 3.621640 3.559947 7.700505 8.939360 22 Cl 2.083111 5.697325 3.575894 3.824998 3.920105 23 Cl 2.089116 6.342123 3.569771 5.741328 6.459490 6 7 8 9 10 6 N 0.000000 7 C 4.573707 0.000000 8 C 3.732104 1.388638 0.000000 9 C 3.885092 2.407170 1.391312 0.000000 10 C 4.827789 2.782640 2.410702 1.390909 0.000000 11 C 5.506091 2.410206 2.780899 2.405789 1.388384 12 C 5.395523 1.391043 2.406104 2.777210 2.406634 13 H 4.914888 1.084114 2.146541 3.389751 3.866748 14 H 3.419224 2.146191 1.084392 2.150678 3.393773 15 H 3.708510 3.387612 2.147281 1.082546 2.147232 16 H 5.329066 3.867388 3.394640 2.151339 1.084764 17 H 6.396177 3.393419 3.865033 3.387735 2.144916 18 H 6.223916 2.147276 3.386869 3.859475 3.386620 19 Al 8.196394 6.992417 7.078011 6.105092 4.824337 20 Cl 6.394064 5.780104 5.889616 5.133852 4.098663 21 Cl 9.889833 8.854270 9.049699 8.142739 6.874473 22 Cl 4.372060 5.820753 5.085134 4.004922 3.780810 23 Cl 7.152885 8.508310 8.175990 7.234242 6.591785 11 12 13 14 15 11 C 0.000000 12 C 1.390474 0.000000 13 H 3.393097 2.150386 0.000000 14 H 3.865278 3.388803 2.470974 0.000000 15 H 3.386695 3.859733 4.282856 2.475513 0.000000 16 H 2.146287 3.389308 4.951490 4.291004 2.476886 17 H 1.084138 2.150224 4.289625 4.949415 4.281182 18 H 2.146053 1.082268 2.475966 4.282374 4.941991 19 Al 4.699553 5.905434 7.940608 8.074162 6.508556 20 Cl 3.942886 4.881568 6.636953 6.804855 5.609998 21 Cl 6.617126 7.702478 9.731378 10.045688 8.553469 22 Cl 4.726275 5.666785 6.758867 5.602606 3.729237 23 Cl 7.002943 7.967413 9.371057 8.827063 7.216858 16 17 18 19 20 16 H 0.000000 17 H 2.468764 0.000000 18 H 4.281623 2.474823 0.000000 19 Al 4.177345 3.919070 6.171978 0.000000 20 Cl 3.804162 3.505398 5.195706 2.263130 0.000000 21 Cl 6.266124 5.755736 7.794442 2.094926 3.574857 22 Cl 3.289226 5.016165 6.521550 4.721414 3.602228 23 Cl 6.024177 6.805108 8.482748 4.403746 3.556087 21 22 23 21 Cl 0.000000 22 Cl 6.335525 0.000000 23 Cl 4.756736 3.612069 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.147083 -1.628981 -0.369629 2 17 0 1.955142 3.029639 -0.457979 3 17 0 2.514528 -0.328177 -1.619960 4 17 0 -2.992858 -1.112251 1.559066 5 6 0 -4.079319 -1.789885 0.557027 6 7 0 -4.851956 -2.275608 -0.153763 7 6 0 -4.300616 2.227958 0.423046 8 6 0 -4.429065 1.394860 -0.680477 9 6 0 -3.306406 1.053303 -1.427955 10 6 0 -2.056114 1.550698 -1.075825 11 6 0 -1.928827 2.387050 0.025048 12 6 0 -3.049860 2.724494 0.775271 13 1 0 -5.174436 2.488778 1.009317 14 1 0 -5.403133 1.003156 -0.951890 15 1 0 -3.405618 0.395155 -2.281714 16 1 0 -1.179373 1.281972 -1.655330 17 1 0 -0.954014 2.775483 0.297471 18 1 0 -2.948284 3.373469 1.635398 19 13 0 2.598429 1.129851 0.120981 20 17 0 0.971019 -0.010117 1.204385 21 17 0 4.426240 0.903001 1.119159 22 17 0 -0.660270 -1.952001 -1.353744 23 17 0 2.211972 -3.247206 0.412526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2735352 0.1397791 0.1094459 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2427.8760488743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2427.8570884860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25490 LenP2D= 55958. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.59D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003185 0.000362 -0.001111 Ang= 0.39 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22457088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2722. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2734 1803. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2722. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2716 2378. Error on total polarization charges = 0.01979 SCF Done: E(RwB97XD) = -4031.90785573 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77376-101.74699-101.74525-101.69428-101.69298 Alpha occ. eigenvalues -- -101.69172-101.69156 -56.26779 -56.26601 -14.46208 Alpha occ. eigenvalues -- -10.39145 -10.29105 -10.29081 -10.29066 -10.29021 Alpha occ. eigenvalues -- -10.29007 -10.28966 -9.65743 -9.63455 -9.63281 Alpha occ. eigenvalues -- -9.58166 -9.58044 -9.57907 -9.57902 -7.40512 Alpha occ. eigenvalues -- -7.39464 -7.39461 -7.37641 -7.37579 -7.37465 Alpha occ. eigenvalues -- -7.37407 -7.37297 -7.37123 -7.32471 -7.32347 Alpha occ. eigenvalues -- -7.32212 -7.32204 -7.32102 -7.32086 -7.31980 Alpha occ. eigenvalues -- -7.31962 -7.31841 -7.31837 -7.31829 -7.31824 Alpha occ. eigenvalues -- -4.33440 -4.33289 -2.87517 -2.87387 -2.87365 Alpha occ. eigenvalues -- -2.87236 -2.87217 -2.87066 -1.06290 -1.00304 Alpha occ. eigenvalues -- -0.99126 -0.96644 -0.96183 -0.92762 -0.92435 Alpha occ. eigenvalues -- -0.91644 -0.91607 -0.84980 -0.84896 -0.69997 Alpha occ. eigenvalues -- -0.69905 -0.66051 -0.61868 -0.58289 -0.58261 Alpha occ. eigenvalues -- -0.54994 -0.53790 -0.53093 -0.52899 -0.52616 Alpha occ. eigenvalues -- -0.51283 -0.50906 -0.50725 -0.50629 -0.48946 Alpha occ. eigenvalues -- -0.48424 -0.47929 -0.47495 -0.46853 -0.46340 Alpha occ. eigenvalues -- -0.45290 -0.43592 -0.43534 -0.43140 -0.42721 Alpha occ. eigenvalues -- -0.42645 -0.42345 -0.42293 -0.41677 -0.41554 Alpha occ. eigenvalues -- -0.41424 -0.41330 -0.41169 -0.33702 -0.33629 Alpha virt. eigenvalues -- 0.03755 0.04971 0.05050 0.05552 0.06076 Alpha virt. eigenvalues -- 0.07093 0.07961 0.08110 0.09181 0.09988 Alpha virt. eigenvalues -- 0.10250 0.11831 0.12609 0.12839 0.14105 Alpha virt. eigenvalues -- 0.16090 0.16106 0.16556 0.17386 0.17886 Alpha virt. eigenvalues -- 0.18227 0.19053 0.19352 0.19920 0.20074 Alpha virt. eigenvalues -- 0.20935 0.21804 0.22064 0.22746 0.24298 Alpha virt. eigenvalues -- 0.24514 0.24987 0.25818 0.26050 0.26943 Alpha virt. eigenvalues -- 0.27404 0.28268 0.28840 0.28932 0.29305 Alpha virt. eigenvalues -- 0.29620 0.30192 0.30636 0.30829 0.31071 Alpha virt. eigenvalues -- 0.31426 0.32074 0.32920 0.33503 0.33889 Alpha virt. eigenvalues -- 0.34481 0.35337 0.35621 0.36535 0.36968 Alpha virt. eigenvalues -- 0.37359 0.38652 0.38970 0.39141 0.40132 Alpha virt. eigenvalues -- 0.40376 0.40995 0.41211 0.41352 0.41510 Alpha virt. eigenvalues -- 0.41841 0.42244 0.42643 0.43671 0.43899 Alpha virt. eigenvalues -- 0.44445 0.44718 0.46437 0.46644 0.47443 Alpha virt. eigenvalues -- 0.47457 0.47991 0.48142 0.49182 0.49907 Alpha virt. eigenvalues -- 0.50082 0.50536 0.51583 0.51639 0.51841 Alpha virt. eigenvalues -- 0.52303 0.52594 0.52707 0.53379 0.54060 Alpha virt. eigenvalues -- 0.54758 0.54893 0.55526 0.55955 0.56483 Alpha virt. eigenvalues -- 0.56757 0.57448 0.57790 0.58088 0.58141 Alpha virt. eigenvalues -- 0.59017 0.59980 0.60043 0.60603 0.60806 Alpha virt. eigenvalues -- 0.61400 0.62053 0.62760 0.63325 0.64092 Alpha virt. eigenvalues -- 0.64973 0.65386 0.66040 0.66299 0.66479 Alpha virt. eigenvalues -- 0.66684 0.68219 0.68493 0.69022 0.69541 Alpha virt. eigenvalues -- 0.70662 0.71632 0.72618 0.72862 0.73996 Alpha virt. eigenvalues -- 0.74548 0.74662 0.75229 0.75592 0.76377 Alpha virt. eigenvalues -- 0.76817 0.77259 0.78530 0.79180 0.80912 Alpha virt. eigenvalues -- 0.81297 0.81947 0.82521 0.83085 0.84011 Alpha virt. eigenvalues -- 0.84391 0.84772 0.84966 0.85803 0.86259 Alpha virt. eigenvalues -- 0.87180 0.87466 0.87772 0.88515 0.88962 Alpha virt. eigenvalues -- 0.89773 0.91922 0.92912 0.94377 0.95177 Alpha virt. eigenvalues -- 0.96960 0.97864 1.00100 1.01373 1.01718 Alpha virt. eigenvalues -- 1.04967 1.05662 1.06880 1.07351 1.07488 Alpha virt. eigenvalues -- 1.07770 1.08266 1.08705 1.09427 1.10598 Alpha virt. eigenvalues -- 1.11249 1.11574 1.11927 1.12578 1.13084 Alpha virt. eigenvalues -- 1.13648 1.14467 1.14956 1.15431 1.16100 Alpha virt. eigenvalues -- 1.16360 1.17468 1.17717 1.18173 1.18510 Alpha virt. eigenvalues -- 1.18746 1.19035 1.19549 1.20588 1.21115 Alpha virt. eigenvalues -- 1.21799 1.22228 1.24472 1.25612 1.26456 Alpha virt. eigenvalues -- 1.26862 1.28328 1.28571 1.30465 1.31341 Alpha virt. eigenvalues -- 1.32382 1.32867 1.33982 1.35159 1.36141 Alpha virt. eigenvalues -- 1.37557 1.38508 1.39142 1.41168 1.43505 Alpha virt. eigenvalues -- 1.43698 1.45020 1.45525 1.46065 1.48120 Alpha virt. eigenvalues -- 1.51881 1.54771 1.55343 1.58237 1.58851 Alpha virt. eigenvalues -- 1.61059 1.62036 1.65124 1.66555 1.67175 Alpha virt. eigenvalues -- 1.67823 1.68995 1.69580 1.70868 1.71920 Alpha virt. eigenvalues -- 1.76473 1.77617 1.81363 1.81638 1.82233 Alpha virt. eigenvalues -- 1.82472 1.83353 1.83609 1.84043 1.84510 Alpha virt. eigenvalues -- 1.84966 1.85776 1.86117 1.86642 1.86844 Alpha virt. eigenvalues -- 1.87607 1.87756 1.88339 1.88805 1.89048 Alpha virt. eigenvalues -- 1.89753 1.89859 1.89944 1.91309 1.91838 Alpha virt. eigenvalues -- 1.93545 1.95011 1.95203 1.95655 1.96125 Alpha virt. eigenvalues -- 1.96914 1.97244 1.97900 1.98791 1.99112 Alpha virt. eigenvalues -- 1.99863 2.00592 2.01089 2.01648 2.01730 Alpha virt. eigenvalues -- 2.02311 2.03030 2.04282 2.04785 2.06090 Alpha virt. eigenvalues -- 2.06292 2.06552 2.08208 2.09114 2.10294 Alpha virt. eigenvalues -- 2.10381 2.10568 2.11314 2.12401 2.12751 Alpha virt. eigenvalues -- 2.12961 2.13357 2.13510 2.13701 2.14343 Alpha virt. eigenvalues -- 2.14589 2.14658 2.15120 2.15285 2.15520 Alpha virt. eigenvalues -- 2.16467 2.16546 2.16888 2.17182 2.17277 Alpha virt. eigenvalues -- 2.17682 2.18049 2.18577 2.19047 2.20066 Alpha virt. eigenvalues -- 2.22951 2.25022 2.25406 2.25742 2.26403 Alpha virt. eigenvalues -- 2.27049 2.28151 2.28286 2.31125 2.31178 Alpha virt. eigenvalues -- 2.31676 2.32295 2.32935 2.33055 2.33856 Alpha virt. eigenvalues -- 2.33988 2.34340 2.35114 2.35237 2.35891 Alpha virt. eigenvalues -- 2.36153 2.36639 2.36987 2.37426 2.37764 Alpha virt. eigenvalues -- 2.37976 2.38667 2.39020 2.39319 2.40148 Alpha virt. eigenvalues -- 2.41305 2.41849 2.42379 2.43389 2.45070 Alpha virt. eigenvalues -- 2.45501 2.45953 2.46308 2.47167 2.48029 Alpha virt. eigenvalues -- 2.48709 2.49623 2.50094 2.52035 2.53592 Alpha virt. eigenvalues -- 2.54130 2.55016 2.55606 2.57125 2.60345 Alpha virt. eigenvalues -- 2.60538 2.60820 2.61327 2.66740 2.68072 Alpha virt. eigenvalues -- 2.69288 2.70764 2.70947 2.71642 2.72543 Alpha virt. eigenvalues -- 2.73135 2.73374 2.74101 2.77724 2.78363 Alpha virt. eigenvalues -- 2.78646 2.81719 2.83492 2.84147 2.84857 Alpha virt. eigenvalues -- 2.85246 2.85348 2.86191 2.86271 2.90130 Alpha virt. eigenvalues -- 2.90633 2.91479 2.91729 2.96935 2.97601 Alpha virt. eigenvalues -- 2.98231 2.98323 3.00346 3.00691 3.01437 Alpha virt. eigenvalues -- 3.05495 3.05552 3.06642 3.09912 3.11511 Alpha virt. eigenvalues -- 3.13074 3.13735 3.14017 3.14364 3.14634 Alpha virt. eigenvalues -- 3.15246 3.16082 3.16705 3.21314 3.21593 Alpha virt. eigenvalues -- 3.23220 3.23381 3.25430 3.26649 3.28123 Alpha virt. eigenvalues -- 3.29646 3.31662 3.32008 3.32490 3.34987 Alpha virt. eigenvalues -- 3.36185 3.39616 3.39775 3.39925 3.40040 Alpha virt. eigenvalues -- 3.40539 3.40824 3.42212 3.43563 3.49439 Alpha virt. eigenvalues -- 3.49666 3.49860 3.50224 3.53653 3.59059 Alpha virt. eigenvalues -- 3.59540 3.63020 3.64477 3.64713 3.67881 Alpha virt. eigenvalues -- 3.69428 3.71103 3.71797 3.77170 3.84402 Alpha virt. eigenvalues -- 3.85138 3.85445 3.85944 3.86131 3.86375 Alpha virt. eigenvalues -- 3.86761 3.88539 3.89164 3.90837 3.91580 Alpha virt. eigenvalues -- 3.91990 3.92267 3.93512 3.94596 3.94989 Alpha virt. eigenvalues -- 3.96549 3.96783 3.98341 4.00143 4.01835 Alpha virt. eigenvalues -- 4.02373 4.03518 4.03566 4.07268 4.07524 Alpha virt. eigenvalues -- 4.15708 4.18428 4.19008 4.23656 4.24204 Alpha virt. eigenvalues -- 4.24758 4.30454 4.31906 4.32469 4.32830 Alpha virt. eigenvalues -- 4.35512 4.35960 4.40274 4.40460 4.40779 Alpha virt. eigenvalues -- 4.41165 4.41622 4.47707 4.54980 4.55419 Alpha virt. eigenvalues -- 4.57107 4.57334 4.63668 4.67347 4.67824 Alpha virt. eigenvalues -- 4.68921 4.74053 4.74302 4.75455 4.75975 Alpha virt. eigenvalues -- 4.80969 4.84533 4.84859 4.85619 4.86360 Alpha virt. eigenvalues -- 4.87002 4.90521 4.96119 5.07498 5.07687 Alpha virt. eigenvalues -- 5.10850 5.12009 5.14577 5.22054 5.22396 Alpha virt. eigenvalues -- 5.29990 5.30356 5.31375 5.44174 5.44558 Alpha virt. eigenvalues -- 5.50852 5.52949 5.55202 5.63243 5.63584 Alpha virt. eigenvalues -- 5.64516 5.65897 5.68487 5.86829 5.86977 Alpha virt. eigenvalues -- 5.91460 5.92159 6.25419 6.26037 6.31511 Alpha virt. eigenvalues -- 6.89124 7.79660 7.86206 8.09499 8.10497 Alpha virt. eigenvalues -- 8.13378 8.13793 8.13939 8.14509 8.15171 Alpha virt. eigenvalues -- 8.16086 8.16996 8.17696 8.18263 8.18588 Alpha virt. eigenvalues -- 8.18956 8.19877 8.20363 8.21363 8.22461 Alpha virt. eigenvalues -- 8.22736 8.24008 8.25113 8.25617 8.27482 Alpha virt. eigenvalues -- 8.28742 8.29849 8.29920 8.30267 8.30470 Alpha virt. eigenvalues -- 8.32463 8.32674 8.34396 8.34982 8.35493 Alpha virt. eigenvalues -- 8.36179 8.45336 8.49689 9.43348 9.46701 Alpha virt. eigenvalues -- 9.49056 9.54400 9.55915 9.60957 10.80906 Alpha virt. eigenvalues -- 10.83035 10.84346 10.85585 10.85959 10.86656 Alpha virt. eigenvalues -- 10.87521 10.88256 10.88997 10.89958 10.92550 Alpha virt. eigenvalues -- 10.94334 11.03665 11.08188 11.09360 11.10426 Alpha virt. eigenvalues -- 11.20825 11.23176 11.27482 11.28774 11.44175 Alpha virt. eigenvalues -- 22.48846 22.68146 23.27192 23.28349 23.38067 Alpha virt. eigenvalues -- 23.38328 24.24000 24.95982 24.99678 25.03968 Alpha virt. eigenvalues -- 25.23359 25.29890 25.48534 26.60201 32.22392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929496 -0.001514 0.276288 0.002106 -0.000257 -0.000051 2 Cl -0.001514 16.780088 -0.011349 0.000000 0.000000 0.000000 3 Cl 0.276288 -0.011349 16.634765 -0.000001 0.000001 -0.000000 4 Cl 0.002106 0.000000 -0.000001 16.513950 0.401797 -0.049867 5 C -0.000257 0.000000 0.000001 0.401797 4.777347 0.851881 6 N -0.000051 0.000000 -0.000000 -0.049867 0.851881 6.303973 7 C 0.000026 -0.000014 0.000001 0.004633 -0.002132 -0.000760 8 C -0.000114 0.000012 -0.000003 -0.005983 0.003673 -0.002120 9 C 0.000060 -0.000137 -0.000070 -0.000031 0.001112 -0.001526 10 C 0.000493 -0.000062 -0.000099 0.001006 -0.001918 -0.000222 11 C 0.000530 -0.005886 0.000077 -0.000968 0.000103 0.000059 12 C -0.000064 0.000065 -0.000001 -0.003548 0.000111 0.000080 13 H 0.000000 0.000000 0.000000 0.000129 -0.000034 -0.000013 14 H -0.000002 0.000000 0.000000 -0.000202 0.000272 0.001405 15 H 0.000066 -0.000002 0.000002 -0.000249 0.000685 0.000699 16 H 0.000308 0.001510 0.000106 0.000005 -0.000081 -0.000009 17 H 0.000166 0.006200 0.000168 -0.000169 0.000003 0.000001 18 H -0.000003 -0.000003 -0.000000 -0.000201 0.000007 0.000001 19 Al 0.014370 0.479032 0.272452 -0.000014 -0.000001 -0.000000 20 Cl 0.270525 -0.011968 -0.039016 -0.000411 -0.000029 -0.000001 21 Cl -0.000854 -0.014260 -0.014018 0.000000 0.000000 0.000000 22 Cl 0.481325 0.000006 -0.011861 -0.002903 0.003389 -0.000415 23 Cl 0.488257 -0.000005 -0.013549 -0.000011 -0.000005 0.000000 7 8 9 10 11 12 1 Al 0.000026 -0.000114 0.000060 0.000493 0.000530 -0.000064 2 Cl -0.000014 0.000012 -0.000137 -0.000062 -0.005886 0.000065 3 Cl 0.000001 -0.000003 -0.000070 -0.000099 0.000077 -0.000001 4 Cl 0.004633 -0.005983 -0.000031 0.001006 -0.000968 -0.003548 5 C -0.002132 0.003673 0.001112 -0.001918 0.000103 0.000111 6 N -0.000760 -0.002120 -0.001526 -0.000222 0.000059 0.000080 7 C 4.951370 0.438637 -0.048118 -0.036299 -0.042174 0.473347 8 C 0.438637 5.053939 0.417810 -0.025493 -0.046910 -0.032814 9 C -0.048118 0.417810 5.003827 0.428290 -0.033530 -0.028965 10 C -0.036299 -0.025493 0.428290 5.044999 0.413796 -0.033337 11 C -0.042174 -0.046910 -0.033530 0.413796 4.989401 0.481842 12 C 0.473347 -0.032814 -0.028965 -0.033337 0.481842 4.908891 13 H 0.443676 -0.040262 0.007305 -0.002490 0.008573 -0.038116 14 H -0.039763 0.452471 -0.046042 0.009123 -0.003301 0.008251 15 H 0.008378 -0.041358 0.452326 -0.044774 0.009135 -0.003156 16 H -0.001610 0.005645 -0.031156 0.434310 -0.035852 0.005592 17 H 0.004856 -0.001209 0.003381 -0.050248 0.425177 -0.011488 18 H -0.035230 0.006754 -0.002068 0.007272 -0.035345 0.438816 19 Al -0.000027 0.000027 -0.000249 0.000651 -0.000081 0.000230 20 Cl -0.000102 0.000067 -0.000409 -0.000263 -0.001715 0.000847 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000012 -0.000000 22 Cl 0.000157 -0.000955 -0.002475 -0.002211 0.000388 -0.000112 23 Cl 0.000000 -0.000000 0.000004 -0.000021 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000066 0.000308 0.000166 -0.000003 2 Cl 0.000000 0.000000 -0.000002 0.001510 0.006200 -0.000003 3 Cl 0.000000 0.000000 0.000002 0.000106 0.000168 -0.000000 4 Cl 0.000129 -0.000202 -0.000249 0.000005 -0.000169 -0.000201 5 C -0.000034 0.000272 0.000685 -0.000081 0.000003 0.000007 6 N -0.000013 0.001405 0.000699 -0.000009 0.000001 0.000001 7 C 0.443676 -0.039763 0.008378 -0.001610 0.004856 -0.035230 8 C -0.040262 0.452471 -0.041358 0.005645 -0.001209 0.006754 9 C 0.007305 -0.046042 0.452326 -0.031156 0.003381 -0.002068 10 C -0.002490 0.009123 -0.044774 0.434310 -0.050248 0.007272 11 C 0.008573 -0.003301 0.009135 -0.035852 0.425177 -0.035345 12 C -0.038116 0.008251 -0.003156 0.005592 -0.011488 0.438816 13 H 0.489011 -0.004322 -0.000120 0.000038 -0.000200 -0.004079 14 H -0.004322 0.483559 -0.004267 -0.000122 0.000038 -0.000122 15 H -0.000120 -0.004267 0.486327 -0.003851 -0.000077 0.000026 16 H 0.000038 -0.000122 -0.003851 0.490835 -0.004525 -0.000110 17 H -0.000200 0.000038 -0.000077 -0.004525 0.491001 -0.003332 18 H -0.004079 -0.000122 0.000026 -0.000110 -0.003332 0.486318 19 Al 0.000000 0.000000 -0.000013 0.000624 0.000044 -0.000001 20 Cl -0.000001 0.000000 0.000004 -0.000763 0.000113 0.000002 21 Cl 0.000000 0.000000 0.000000 -0.000009 -0.000025 0.000000 22 Cl 0.000000 -0.000012 0.001908 0.001173 0.000018 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000016 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014370 0.270525 -0.000854 0.481325 0.488257 2 Cl 0.479032 -0.011968 -0.014260 0.000006 -0.000005 3 Cl 0.272452 -0.039016 -0.014018 -0.011861 -0.013549 4 Cl -0.000014 -0.000411 0.000000 -0.002903 -0.000011 5 C -0.000001 -0.000029 0.000000 0.003389 -0.000005 6 N -0.000000 -0.000001 0.000000 -0.000415 0.000000 7 C -0.000027 -0.000102 0.000000 0.000157 0.000000 8 C 0.000027 0.000067 0.000000 -0.000955 -0.000000 9 C -0.000249 -0.000409 -0.000000 -0.002475 0.000004 10 C 0.000651 -0.000263 -0.000004 -0.002211 -0.000021 11 C -0.000081 -0.001715 0.000012 0.000388 0.000010 12 C 0.000230 0.000847 -0.000000 -0.000112 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000000 15 H -0.000013 0.000004 0.000000 0.001908 0.000000 16 H 0.000624 -0.000763 -0.000009 0.001173 -0.000016 17 H 0.000044 0.000113 -0.000025 0.000018 0.000001 18 H -0.000001 0.000002 0.000000 -0.000001 -0.000000 19 Al 10.926802 0.276597 0.484920 -0.001604 -0.001152 20 Cl 0.276597 16.638260 -0.013826 -0.011812 -0.014307 21 Cl 0.484920 -0.013826 16.785791 -0.000005 -0.000049 22 Cl -0.001604 -0.011812 -0.000005 16.779261 -0.014128 23 Cl -0.001152 -0.014307 -0.000049 -0.014128 16.778191 Mulliken charges: 1 1 Al 0.538842 2 Cl -0.221714 3 Cl -0.093894 4 Cl 0.140933 5 C -0.035924 6 N -0.103116 7 C -0.118853 8 C -0.181814 9 C -0.119341 10 C -0.142498 11 C -0.123340 12 C -0.166473 13 H 0.140904 14 H 0.143035 15 H 0.138312 16 H 0.137957 17 H 0.140105 18 H 0.141300 19 Al 0.547393 20 Cl -0.091793 21 Cl -0.227672 22 Cl -0.219131 23 Cl -0.223220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538842 2 Cl -0.221714 3 Cl -0.093894 4 Cl 0.140933 5 C -0.035924 6 N -0.103116 7 C 0.022051 8 C -0.038779 9 C 0.018971 10 C -0.004541 11 C 0.016765 12 C -0.025173 19 Al 0.547393 20 Cl -0.091793 21 Cl -0.227672 22 Cl -0.219131 23 Cl -0.223220 Electronic spatial extent (au): = 9435.7622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0151 Y= 2.0560 Z= 2.0567 Tot= 3.5381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4410 YY= -176.8479 ZZ= -151.4961 XY= -11.5258 XZ= -15.7867 YZ= 1.7444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8460 YY= -6.2529 ZZ= 19.0989 XY= -11.5258 XZ= -15.7867 YZ= 1.7444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 76.1037 YYY= 3.3016 ZZZ= 11.3468 XYY= 30.0756 XXY= 60.4750 XXZ= 14.1050 XZZ= 4.9441 YZZ= -6.3797 YYZ= 26.0216 XYZ= 2.3659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8556.5969 YYYY= -3751.1266 ZZZZ= -1098.9943 XXXY= -408.5540 XXXZ= -261.5929 YYYX= -23.3831 YYYZ= 41.5263 ZZZX= -53.8243 ZZZY= 9.6938 XXYY= -2172.3776 XXZZ= -1462.6489 YYZZ= -773.2725 XXYZ= -5.6580 YYXZ= -97.1998 ZZXY= 11.5080 N-N= 2.427857088486D+03 E-N=-1.442800540779D+04 KE= 4.024771262148D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25490 LenP2D= 55958. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000213352 0.000969615 0.000102100 2 17 0.000153351 0.001029810 0.000307376 3 17 -0.000500233 -0.000728529 0.000399488 4 17 0.004058193 0.001383590 -0.000803976 5 6 0.009579952 0.003403101 -0.004411533 6 7 -0.014025908 -0.004670889 0.005841197 7 6 -0.001484276 -0.000490105 -0.000070022 8 6 -0.000504754 0.000951123 -0.001041164 9 6 -0.000620546 -0.001046323 0.000615729 10 6 0.001274264 0.000563478 -0.000120572 11 6 0.000332440 -0.000758119 0.000905027 12 6 0.000824523 0.000876461 -0.000647344 13 1 -0.000972922 0.000525960 -0.000880957 14 1 -0.001631775 -0.000094207 -0.000418270 15 1 -0.000135897 -0.000186771 0.000127841 16 1 0.001097260 -0.000757065 0.001003173 17 1 0.001448689 0.000042000 0.000386495 18 1 0.000083612 0.000015136 -0.000021174 19 13 -0.001947595 0.000273233 -0.000710824 20 17 -0.000121081 -0.000450180 0.000153401 21 17 0.002165046 -0.000837205 -0.000328852 22 17 0.000548900 0.000213417 -0.000271638 23 17 0.000165405 -0.000227530 -0.000115500 ------------------------------------------------------------------- Cartesian Forces: Max 0.014025908 RMS 0.002496617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 72 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 70 71 72 DE= -8.99D-05 DEPred=-3.98D-04 R= 2.26D-01 Trust test= 2.26D-01 RLast= 3.39D-01 DXMaxT set to 4.05D-01 ITU= 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 -1 ITU= 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 0 ITU= 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 0 ITU= 0 1 0 0 0 -1 0 1 0 -1 Eigenvalues --- 0.00013 0.00093 0.00104 0.00142 0.00247 Eigenvalues --- 0.00279 0.00299 0.00387 0.00532 0.00904 Eigenvalues --- 0.01312 0.01586 0.01591 0.02135 0.02402 Eigenvalues --- 0.03045 0.03251 0.03340 0.03569 0.04589 Eigenvalues --- 0.05650 0.06325 0.06713 0.06785 0.06799 Eigenvalues --- 0.07052 0.07087 0.07105 0.07688 0.09467 Eigenvalues --- 0.09522 0.09558 0.10688 0.11330 0.12698 Eigenvalues --- 0.12759 0.16681 0.18243 0.20366 0.26901 Eigenvalues --- 0.27878 0.29747 0.29762 0.31063 0.33979 Eigenvalues --- 0.42363 0.43385 0.43554 0.58930 0.60594 Eigenvalues --- 0.63986 0.66126 0.67259 0.67304 0.76448 Eigenvalues --- 0.99191 1.07742 1.21590 1.21696 1.46730 Eigenvalues --- 1.57561 1.57613 2.94176 RFO step: Lambda=-3.66559889D-04 EMin= 1.25665403D-04 Quartic linear search produced a step of -0.39411. Maximum step size ( 0.405) exceeded in Quadratic search. -- Step size scaled by 0.642 B after Tr= 0.006344 0.003220 -0.007768 Rot= 0.999999 -0.000930 -0.000158 -0.001353 Ang= -0.19 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.70768 0.00021 -0.00601 0.00050 -0.01428 -3.72196 Y1 5.45377 0.00097 -0.00502 0.02708 0.01695 5.47072 Z1 -0.95917 0.00010 0.00215 0.01863 0.02437 -0.93481 X2 -6.94579 0.00015 -0.03607 0.12364 0.10023 -6.84556 Y2 -2.66170 0.00103 -0.00150 0.00138 -0.01010 -2.67180 Z2 -2.83410 0.00031 0.02365 -0.06298 -0.04988 -2.88398 X3 -6.03035 -0.00050 -0.00172 -0.03132 -0.03878 -6.06912 Y3 3.93091 -0.00073 -0.02380 0.07063 0.04139 3.97229 Z3 -4.21325 0.00040 0.00734 0.02267 0.03155 -4.18170 X4 2.48808 0.00406 -0.00614 -0.00172 -0.00646 2.48161 Y4 2.27065 0.00138 0.02578 0.01536 0.04337 2.31402 Z4 4.22952 -0.00080 -0.00325 -0.09026 -0.09777 4.13175 X5 5.18997 0.00958 0.00678 -0.01667 -0.01128 5.17868 Y5 3.19168 0.00340 -0.01670 0.02886 0.02380 3.21548 Z5 3.09277 -0.00441 0.00662 -0.09444 -0.09127 3.00151 X6 7.11203 -0.01403 0.01675 -0.02481 -0.01141 7.10062 Y6 3.85332 -0.00467 -0.05350 0.03578 0.00055 3.85387 Z6 2.28877 0.00584 0.02642 -0.07357 -0.05002 2.23875 X7 4.05952 -0.00148 -0.00595 -0.04578 -0.03332 4.02620 Y7 -4.21669 -0.00049 0.01880 -0.05329 -0.02375 -4.24045 Z7 1.77937 -0.00007 0.00674 0.01573 0.00553 1.78490 X8 5.16952 -0.00050 -0.00063 -0.01399 -0.00119 5.16833 Y8 -2.55587 0.00095 0.01576 -0.07539 -0.04265 -2.59852 Z8 0.07769 -0.00104 0.00691 0.02314 0.01579 0.09348 X9 3.68133 -0.00062 0.00929 0.01438 0.03305 3.71438 Y9 -1.28458 -0.00105 0.00180 -0.03724 -0.01912 -1.30370 Z9 -1.67781 0.00062 -0.00757 0.04103 0.02207 -1.65574 X10 1.08423 0.00127 0.01281 0.00702 0.03013 1.11437 Y10 -1.68445 0.00056 -0.00773 0.02584 0.02750 -1.65695 Z10 -1.74007 -0.00012 -0.02202 0.05347 0.02023 -1.71984 X11 -0.02366 0.00033 0.00686 -0.02436 -0.00220 -0.02586 Y11 -3.35126 -0.00076 -0.00407 0.04691 0.04600 -3.30527 Z11 -0.04363 0.00091 -0.02194 0.04573 0.00989 -0.03374 X12 1.46189 0.00082 -0.00233 -0.05203 -0.03503 1.42686 Y12 -4.61480 0.00088 0.00885 0.00793 0.02061 -4.59420 Z12 1.71732 -0.00065 -0.00786 0.02728 0.00265 1.71997 X13 5.21761 -0.00097 -0.01326 -0.06767 -0.05937 5.15823 Y13 -5.19783 0.00053 0.02930 -0.08380 -0.04325 -5.24108 Z13 3.15534 -0.00088 0.01790 0.00161 0.00035 3.15569 X14 7.19304 -0.00163 -0.00400 -0.00860 0.00010 7.19315 Y14 -2.23721 -0.00009 0.02391 -0.12380 -0.07753 -2.31473 Z14 0.13271 -0.00042 0.01866 0.01472 0.01901 0.15172 X15 4.54519 -0.00014 0.01393 0.04043 0.05983 4.60502 Y15 0.02525 -0.00019 -0.00161 -0.05476 -0.03521 -0.00996 Z15 -2.99046 0.00013 -0.00795 0.04749 0.03027 -2.96019 X16 -0.07930 0.00110 0.02157 0.02693 0.05562 -0.02368 Y16 -0.68878 -0.00076 -0.01925 0.05833 0.04793 -0.64085 Z16 -3.10277 0.00100 -0.03367 0.06974 0.02710 -3.07567 X17 -2.04772 0.00145 0.00975 -0.02936 -0.00359 -2.05131 Y17 -3.66380 0.00004 -0.01165 0.09391 0.08004 -3.58376 Z17 -0.09620 0.00039 -0.03325 0.05440 0.00736 -0.08884 X18 0.59427 0.00008 -0.00619 -0.07651 -0.05949 0.53479 Y18 -5.90796 0.00002 0.01071 0.02472 0.03438 -5.87358 Z18 3.04314 -0.00002 -0.00801 0.02190 -0.00497 3.03817 X19 -7.62718 -0.00195 -0.00878 0.02355 0.01801 -7.60918 Y19 0.99426 0.00027 -0.00222 -0.01578 -0.03258 0.96168 Z19 -1.51763 -0.00071 0.01907 -0.01295 0.00257 -1.51507 X20 -4.82233 -0.00012 0.00495 0.00057 0.00660 -4.81573 Y20 2.13500 -0.00045 -0.01172 0.00703 -0.01734 2.11766 Z20 1.50257 0.00015 0.00596 0.00428 0.00795 1.51052 X21 -11.28774 0.00217 0.00746 -0.01570 -0.00734 -11.29508 Y21 2.06313 -0.00084 0.03041 -0.12172 -0.11786 1.94528 Z21 -0.45450 -0.00033 0.01220 0.00258 0.01424 -0.44026 X22 0.12720 0.00055 -0.00971 0.00309 -0.01551 0.11168 Y22 5.39506 0.00021 0.00069 0.01422 0.02190 5.41696 Z22 -1.84593 -0.00027 -0.00560 -0.01263 -0.01596 -1.86190 X23 -5.35213 0.00017 -0.00934 0.02225 -0.00432 -5.35645 Y23 8.75191 -0.00023 -0.00725 0.03446 0.01498 8.76689 Z23 0.45633 -0.00012 -0.00249 0.06118 0.06894 0.52527 Item Value Threshold Converged? Maximum Force 0.014026 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.117857 0.001800 NO RMS Displacement 0.039837 0.001200 NO Predicted change in Energy=-3.118522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.969576 2.894980 -0.494679 2 17 0 -3.622514 -1.413857 -1.526137 3 17 0 -3.211642 2.102047 -2.212858 4 17 0 1.313214 1.224528 2.186429 5 6 0 2.740441 1.701558 1.588329 6 7 0 3.757486 2.039379 1.184696 7 6 0 2.130574 -2.243947 0.944526 8 6 0 2.734962 -1.375076 0.049469 9 6 0 1.965564 -0.689886 -0.876179 10 6 0 0.589698 -0.876820 -0.910101 11 6 0 -0.013684 -1.749071 -0.017856 12 6 0 0.755063 -2.431143 0.910172 13 1 0 2.729619 -2.773460 1.669918 14 1 0 3.806449 -1.224904 0.080287 15 1 0 2.436871 -0.005272 -1.566466 16 1 0 -0.012529 -0.339121 -1.627573 17 1 0 -1.085507 -1.896445 -0.047012 18 1 0 0.282996 -3.108164 1.607729 19 13 0 -4.026603 0.508898 -0.801739 20 17 0 -2.548373 1.120618 0.799333 21 17 0 -5.977098 1.029396 -0.232977 22 17 0 0.059100 2.866531 -0.985273 23 17 0 -2.834511 4.639236 0.277962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.728866 0.000000 3 Cl 2.263539 3.605826 0.000000 4 Cl 4.555816 6.716073 6.371663 0.000000 5 C 5.286534 7.739050 7.073662 1.619339 0.000000 6 N 6.029228 8.587075 7.753453 2.764402 1.145174 7 C 6.729867 6.315952 7.576015 3.773688 4.043937 8 C 6.376689 6.549927 7.250559 3.653206 3.440029 9 C 5.336865 5.672142 6.032002 3.670165 3.520403 10 C 4.577000 4.290762 5.002100 3.811514 4.185198 11 C 5.061628 3.925676 5.465901 3.932153 4.698072 12 C 6.145311 5.112109 6.785122 3.912071 4.634743 13 H 7.674577 7.239674 8.610755 4.272809 4.475774 14 H 7.118040 7.603012 8.098192 4.080659 3.460454 15 H 5.383025 6.221084 6.063358 4.106000 3.599743 16 H 3.946251 3.767935 4.066470 4.330036 4.699494 17 H 4.892825 2.976089 5.019888 4.525770 5.500713 18 H 6.747736 5.286284 7.345453 4.490932 5.401188 19 Al 3.165285 2.094045 2.278934 6.160757 7.275146 20 Cl 2.271086 3.603491 3.236730 4.104471 5.378806 21 Cl 4.428218 3.631227 3.566266 7.683765 8.931094 22 Cl 2.087348 5.671732 3.576192 3.785323 3.894891 23 Cl 2.094640 6.365191 3.575436 5.701413 6.436389 6 7 8 9 10 6 N 0.000000 7 C 4.588181 0.000000 8 C 3.740695 1.386127 0.000000 9 C 3.860969 2.399438 1.385022 0.000000 10 C 4.788243 2.771819 2.402331 1.388921 0.000000 11 C 5.479070 2.401859 2.774791 2.403334 1.385999 12 C 5.392168 1.388616 2.403349 2.772785 2.399304 13 H 4.945237 1.079552 2.140411 3.377525 3.851364 14 H 3.446398 2.143342 1.082398 2.142413 3.383714 15 H 3.673352 3.377952 2.139268 1.080426 2.145334 16 H 5.270592 3.851876 3.381476 2.144873 1.080076 17 H 6.361005 3.383354 3.857087 3.384130 2.142631 18 H 6.224808 2.144820 3.382884 3.853427 3.378229 19 Al 8.178040 6.966953 7.070550 6.111357 4.821015 20 Cl 6.384080 5.764887 5.891045 5.144015 4.093826 21 Cl 9.888983 8.822451 9.042193 8.152025 6.871314 22 Cl 4.367036 5.842270 5.120758 4.036658 3.781516 23 Cl 7.143938 8.513201 8.200195 7.264455 6.600271 11 12 13 14 15 11 C 0.000000 12 C 1.384713 0.000000 13 H 3.379892 2.143191 0.000000 14 H 3.857176 3.384476 2.466681 0.000000 15 H 3.382935 3.853188 4.268811 2.464760 0.000000 16 H 2.139895 3.377263 4.931413 4.276212 2.472802 17 H 1.082299 2.142382 4.274598 4.939474 4.276963 18 H 2.139551 1.080644 2.470194 4.277203 4.933824 19 Al 4.670804 5.868459 7.907560 8.070982 6.528833 20 Cl 3.915042 4.851802 6.616567 6.811921 5.631810 21 Cl 6.582435 7.655333 9.689667 10.044789 8.581585 22 Cl 4.716459 5.669430 6.781682 5.649592 3.773438 23 Cl 6.989638 7.954559 9.372575 8.861691 7.263665 16 17 18 19 20 16 H 0.000000 17 H 2.464693 0.000000 18 H 4.268736 2.465610 0.000000 19 Al 4.184964 3.873672 6.120565 0.000000 20 Cl 3.801475 3.458171 5.152936 2.263360 0.000000 21 Cl 6.276449 5.702876 7.726343 2.097341 3.581919 22 Cl 3.270151 4.987625 6.516961 4.720709 3.609979 23 Cl 6.031475 6.773460 8.456320 4.432441 3.568526 21 22 23 21 Cl 0.000000 22 Cl 6.354267 0.000000 23 Cl 4.813300 3.620944 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.152517 -1.639290 -0.358813 2 17 0 1.909081 3.026410 -0.503841 3 17 0 2.529046 -0.349222 -1.609612 4 17 0 -2.964487 -1.126238 1.523346 5 6 0 -4.056266 -1.793991 0.531185 6 7 0 -4.839998 -2.271265 -0.153940 7 6 0 -4.284745 2.242709 0.451976 8 6 0 -4.437782 1.414641 -0.649037 9 6 0 -3.333270 1.056501 -1.404070 10 6 0 -2.073777 1.530519 -1.060434 11 6 0 -1.921854 2.362074 0.037943 12 6 0 -3.025550 2.716973 0.795130 13 1 0 -5.144833 2.516999 1.043962 14 1 0 -5.418550 1.040377 -0.912867 15 1 0 -3.452682 0.402766 -2.255946 16 1 0 -1.210546 1.247774 -1.644771 17 1 0 -0.940479 2.733451 0.303187 18 1 0 -2.905270 3.362418 1.653456 19 13 0 2.586459 1.143033 0.111847 20 17 0 0.970687 -0.003532 1.206136 21 17 0 4.418925 0.961684 1.115849 22 17 0 -0.652967 -1.961483 -1.355528 23 17 0 2.210017 -3.261155 0.440414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727659 0.1406269 0.1096353 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2429.4964080323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2429.4773530591 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25515 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.33D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.001813 -0.000673 -0.001504 Ang= 0.28 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2653 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2653 251. Error on total polarization charges = 0.01978 SCF Done: E(RwB97XD) = -4031.90779591 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0017 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77287-101.74731-101.74536-101.69435-101.69318 Alpha occ. eigenvalues -- -101.69213-101.69175 -56.26913 -56.26736 -14.45856 Alpha occ. eigenvalues -- -10.38756 -10.28959 -10.28935 -10.28918 -10.28875 Alpha occ. eigenvalues -- -10.28854 -10.28813 -9.65675 -9.63480 -9.63286 Alpha occ. eigenvalues -- -9.58163 -9.58056 -9.57942 -9.57911 -7.40440 Alpha occ. eigenvalues -- -7.39396 -7.39393 -7.37669 -7.37604 -7.37471 Alpha occ. eigenvalues -- -7.37411 -7.37323 -7.37128 -7.32470 -7.32362 Alpha occ. eigenvalues -- -7.32249 -7.32215 -7.32099 -7.32083 -7.31992 Alpha occ. eigenvalues -- -7.31974 -7.31876 -7.31864 -7.31845 -7.31832 Alpha occ. eigenvalues -- -4.33550 -4.33398 -2.87629 -2.87497 -2.87476 Alpha occ. eigenvalues -- -2.87345 -2.87325 -2.87174 -1.06576 -1.00550 Alpha occ. eigenvalues -- -0.99096 -0.96634 -0.96347 -0.92725 -0.92404 Alpha occ. eigenvalues -- -0.91634 -0.91588 -0.85083 -0.84973 -0.70070 Alpha occ. eigenvalues -- -0.69957 -0.66029 -0.62001 -0.58285 -0.58224 Alpha occ. eigenvalues -- -0.54987 -0.53878 -0.53184 -0.53075 -0.52711 Alpha occ. eigenvalues -- -0.51294 -0.50989 -0.50713 -0.50610 -0.48846 Alpha occ. eigenvalues -- -0.48409 -0.47876 -0.47485 -0.46884 -0.46429 Alpha occ. eigenvalues -- -0.45287 -0.43588 -0.43514 -0.43147 -0.42729 Alpha occ. eigenvalues -- -0.42655 -0.42342 -0.42282 -0.41710 -0.41632 Alpha occ. eigenvalues -- -0.41426 -0.41336 -0.41163 -0.33765 -0.33644 Alpha virt. eigenvalues -- 0.03610 0.05070 0.05107 0.05392 0.06022 Alpha virt. eigenvalues -- 0.07394 0.08324 0.08497 0.09209 0.09963 Alpha virt. eigenvalues -- 0.10180 0.11773 0.12608 0.12839 0.14125 Alpha virt. eigenvalues -- 0.16094 0.16181 0.16609 0.17359 0.17911 Alpha virt. eigenvalues -- 0.18196 0.19070 0.19337 0.19957 0.20052 Alpha virt. eigenvalues -- 0.20965 0.21817 0.22212 0.22793 0.24288 Alpha virt. eigenvalues -- 0.24507 0.25006 0.25836 0.26084 0.26934 Alpha virt. eigenvalues -- 0.27431 0.28278 0.28819 0.28906 0.29269 Alpha virt. eigenvalues -- 0.29685 0.30143 0.30619 0.30850 0.31083 Alpha virt. eigenvalues -- 0.31411 0.32089 0.32978 0.33477 0.33993 Alpha virt. eigenvalues -- 0.34561 0.35322 0.35654 0.36549 0.36955 Alpha virt. eigenvalues -- 0.37391 0.38671 0.38944 0.39210 0.40143 Alpha virt. eigenvalues -- 0.40388 0.40998 0.41260 0.41380 0.41603 Alpha virt. eigenvalues -- 0.41877 0.42376 0.42805 0.43728 0.43975 Alpha virt. eigenvalues -- 0.44493 0.44725 0.46555 0.46837 0.47348 Alpha virt. eigenvalues -- 0.47400 0.48004 0.48195 0.49270 0.50031 Alpha virt. eigenvalues -- 0.50162 0.50494 0.51699 0.51790 0.52110 Alpha virt. eigenvalues -- 0.52337 0.52608 0.52878 0.53518 0.54162 Alpha virt. eigenvalues -- 0.54783 0.55015 0.55557 0.55926 0.56599 Alpha virt. eigenvalues -- 0.56915 0.57411 0.57860 0.58195 0.58287 Alpha virt. eigenvalues -- 0.59098 0.59966 0.60084 0.60606 0.60854 Alpha virt. eigenvalues -- 0.61712 0.62138 0.62638 0.63119 0.64177 Alpha virt. eigenvalues -- 0.64840 0.65348 0.65909 0.66305 0.66416 Alpha virt. eigenvalues -- 0.66739 0.68174 0.68507 0.69046 0.69605 Alpha virt. eigenvalues -- 0.70661 0.71767 0.72828 0.73153 0.74083 Alpha virt. eigenvalues -- 0.74636 0.74719 0.75464 0.75796 0.76494 Alpha virt. eigenvalues -- 0.77122 0.77442 0.78733 0.79371 0.80933 Alpha virt. eigenvalues -- 0.81424 0.82105 0.82632 0.83247 0.84090 Alpha virt. eigenvalues -- 0.84447 0.84860 0.84985 0.85976 0.86214 Alpha virt. eigenvalues -- 0.87090 0.87417 0.87788 0.88657 0.89013 Alpha virt. eigenvalues -- 0.89910 0.92056 0.92937 0.94701 0.95614 Alpha virt. eigenvalues -- 0.97076 0.97744 1.00244 1.01583 1.01819 Alpha virt. eigenvalues -- 1.05000 1.05673 1.06906 1.07320 1.07421 Alpha virt. eigenvalues -- 1.07827 1.08327 1.08744 1.09442 1.10528 Alpha virt. eigenvalues -- 1.11062 1.11438 1.11842 1.12585 1.13132 Alpha virt. eigenvalues -- 1.13696 1.14404 1.14874 1.15345 1.16083 Alpha virt. eigenvalues -- 1.16651 1.17620 1.17871 1.18167 1.18707 Alpha virt. eigenvalues -- 1.19042 1.19494 1.20000 1.20537 1.20993 Alpha virt. eigenvalues -- 1.21853 1.22104 1.24426 1.25841 1.26639 Alpha virt. eigenvalues -- 1.26921 1.28478 1.28824 1.30666 1.31435 Alpha virt. eigenvalues -- 1.32493 1.32861 1.33773 1.35338 1.36368 Alpha virt. eigenvalues -- 1.37939 1.38892 1.39510 1.41317 1.43880 Alpha virt. eigenvalues -- 1.44167 1.45206 1.45885 1.46461 1.48450 Alpha virt. eigenvalues -- 1.51542 1.54779 1.55572 1.58491 1.59106 Alpha virt. eigenvalues -- 1.61057 1.62365 1.65113 1.66609 1.66827 Alpha virt. eigenvalues -- 1.67812 1.68465 1.69855 1.71386 1.72105 Alpha virt. eigenvalues -- 1.76573 1.77742 1.81287 1.81706 1.82422 Alpha virt. eigenvalues -- 1.82470 1.83343 1.83709 1.84138 1.84792 Alpha virt. eigenvalues -- 1.85098 1.85796 1.86100 1.86718 1.86965 Alpha virt. eigenvalues -- 1.87876 1.88002 1.88685 1.88948 1.89047 Alpha virt. eigenvalues -- 1.89832 1.89994 1.90380 1.91534 1.92018 Alpha virt. eigenvalues -- 1.93755 1.95019 1.95210 1.95643 1.96135 Alpha virt. eigenvalues -- 1.96919 1.97239 1.98038 1.98801 1.99062 Alpha virt. eigenvalues -- 1.99930 2.00558 2.00948 2.01604 2.01663 Alpha virt. eigenvalues -- 2.02339 2.03084 2.04198 2.04910 2.06067 Alpha virt. eigenvalues -- 2.06246 2.06925 2.08245 2.09035 2.10306 Alpha virt. eigenvalues -- 2.10606 2.10702 2.11352 2.12527 2.12872 Alpha virt. eigenvalues -- 2.13196 2.13395 2.13516 2.13710 2.14223 Alpha virt. eigenvalues -- 2.14697 2.14819 2.15231 2.15257 2.15544 Alpha virt. eigenvalues -- 2.16458 2.16568 2.17084 2.17277 2.17367 Alpha virt. eigenvalues -- 2.17756 2.18259 2.18809 2.18972 2.20514 Alpha virt. eigenvalues -- 2.22961 2.24918 2.25283 2.25693 2.26252 Alpha virt. eigenvalues -- 2.26937 2.27959 2.28231 2.31168 2.31398 Alpha virt. eigenvalues -- 2.31587 2.32358 2.32734 2.33187 2.33855 Alpha virt. eigenvalues -- 2.34322 2.34650 2.35165 2.35469 2.36064 Alpha virt. eigenvalues -- 2.36286 2.36656 2.37256 2.37666 2.38036 Alpha virt. eigenvalues -- 2.38156 2.38661 2.39181 2.39283 2.40147 Alpha virt. eigenvalues -- 2.41317 2.42018 2.42427 2.43529 2.45314 Alpha virt. eigenvalues -- 2.45489 2.46390 2.46713 2.47468 2.47940 Alpha virt. eigenvalues -- 2.48657 2.49323 2.50194 2.52080 2.53167 Alpha virt. eigenvalues -- 2.53949 2.54754 2.55340 2.56866 2.59938 Alpha virt. eigenvalues -- 2.60231 2.61192 2.62836 2.67089 2.67746 Alpha virt. eigenvalues -- 2.68949 2.70934 2.71074 2.71665 2.72275 Alpha virt. eigenvalues -- 2.72924 2.73330 2.74123 2.77637 2.78694 Alpha virt. eigenvalues -- 2.78921 2.81303 2.83654 2.84483 2.84566 Alpha virt. eigenvalues -- 2.84965 2.85346 2.85986 2.86265 2.90221 Alpha virt. eigenvalues -- 2.90776 2.91756 2.92185 2.96477 2.97507 Alpha virt. eigenvalues -- 2.98623 2.99010 3.00554 3.00630 3.01708 Alpha virt. eigenvalues -- 3.06747 3.06955 3.07021 3.10247 3.11513 Alpha virt. eigenvalues -- 3.13620 3.14201 3.14409 3.14715 3.14980 Alpha virt. eigenvalues -- 3.15650 3.16381 3.17144 3.21196 3.21586 Alpha virt. eigenvalues -- 3.23199 3.23597 3.25804 3.27163 3.28685 Alpha virt. eigenvalues -- 3.29869 3.31610 3.31641 3.32622 3.34776 Alpha virt. eigenvalues -- 3.35920 3.39643 3.39894 3.40141 3.40265 Alpha virt. eigenvalues -- 3.40590 3.40903 3.42360 3.44065 3.49611 Alpha virt. eigenvalues -- 3.49787 3.50093 3.50428 3.54018 3.59708 Alpha virt. eigenvalues -- 3.60227 3.63838 3.64890 3.65253 3.68595 Alpha virt. eigenvalues -- 3.69833 3.72166 3.72836 3.77646 3.85082 Alpha virt. eigenvalues -- 3.85819 3.85913 3.86405 3.87024 3.87182 Alpha virt. eigenvalues -- 3.87280 3.88978 3.89887 3.90542 3.91548 Alpha virt. eigenvalues -- 3.91888 3.92611 3.93391 3.94433 3.95162 Alpha virt. eigenvalues -- 3.97298 3.97580 3.98208 3.99677 4.02169 Alpha virt. eigenvalues -- 4.02611 4.03898 4.03936 4.07855 4.08239 Alpha virt. eigenvalues -- 4.16142 4.19048 4.19528 4.24269 4.24569 Alpha virt. eigenvalues -- 4.25594 4.30977 4.32469 4.32882 4.33532 Alpha virt. eigenvalues -- 4.36494 4.36914 4.40811 4.41339 4.41537 Alpha virt. eigenvalues -- 4.41822 4.42365 4.50964 4.56376 4.56823 Alpha virt. eigenvalues -- 4.58078 4.58296 4.64330 4.68325 4.68784 Alpha virt. eigenvalues -- 4.69531 4.74666 4.74832 4.76031 4.76787 Alpha virt. eigenvalues -- 4.81380 4.85512 4.86029 4.86512 4.87060 Alpha virt. eigenvalues -- 4.87804 4.91823 4.97479 5.08480 5.08880 Alpha virt. eigenvalues -- 5.11935 5.13115 5.15685 5.23247 5.23623 Alpha virt. eigenvalues -- 5.31065 5.31896 5.31991 5.45552 5.45949 Alpha virt. eigenvalues -- 5.52747 5.54608 5.56374 5.64382 5.64833 Alpha virt. eigenvalues -- 5.66698 5.68241 5.68530 5.88438 5.88755 Alpha virt. eigenvalues -- 5.92639 5.97140 6.27495 6.28108 6.32636 Alpha virt. eigenvalues -- 6.90810 7.78513 7.84773 8.09724 8.10723 Alpha virt. eigenvalues -- 8.13358 8.13763 8.13902 8.14522 8.15249 Alpha virt. eigenvalues -- 8.16075 8.17046 8.17765 8.18279 8.18516 Alpha virt. eigenvalues -- 8.19073 8.19875 8.20435 8.21649 8.22389 Alpha virt. eigenvalues -- 8.23195 8.23916 8.25044 8.25608 8.27318 Alpha virt. eigenvalues -- 8.28700 8.29736 8.29868 8.30191 8.30278 Alpha virt. eigenvalues -- 8.32479 8.32703 8.34259 8.34814 8.35424 Alpha virt. eigenvalues -- 8.36173 8.46401 8.49499 9.43232 9.46661 Alpha virt. eigenvalues -- 9.48885 9.54347 9.55623 9.60470 10.81010 Alpha virt. eigenvalues -- 10.83201 10.84275 10.85796 10.86130 10.86726 Alpha virt. eigenvalues -- 10.87473 10.88447 10.88810 10.89945 10.92438 Alpha virt. eigenvalues -- 10.94267 11.03408 11.07922 11.09141 11.10181 Alpha virt. eigenvalues -- 11.20554 11.22799 11.27100 11.28369 11.44609 Alpha virt. eigenvalues -- 22.50271 22.68763 23.29772 23.30439 23.40884 Alpha virt. eigenvalues -- 23.41194 24.27765 24.95481 24.99752 25.03897 Alpha virt. eigenvalues -- 25.23199 25.29309 25.48454 26.68304 32.24189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.928832 -0.001508 0.277413 0.002247 -0.000272 -0.000052 2 Cl -0.001508 16.785716 -0.011172 0.000000 0.000000 0.000000 3 Cl 0.277413 -0.011172 16.637357 -0.000001 0.000002 -0.000000 4 Cl 0.002247 0.000000 -0.000001 16.517910 0.402395 -0.050976 5 C -0.000272 0.000000 0.000002 0.402395 4.784552 0.861574 6 N -0.000052 0.000000 -0.000000 -0.050976 0.861574 6.275094 7 C 0.000029 -0.000017 0.000001 0.004037 -0.002059 -0.000712 8 C -0.000108 0.000016 -0.000003 -0.005113 0.003351 -0.002016 9 C 0.000039 -0.000177 -0.000059 -0.001241 0.001368 -0.001561 10 C 0.000450 -0.000038 -0.000102 0.002068 -0.002133 -0.000286 11 C 0.000490 -0.006521 0.000061 -0.002119 0.000111 0.000070 12 C -0.000063 0.000118 -0.000001 -0.002818 0.000122 0.000074 13 H 0.000000 0.000000 -0.000000 0.000094 -0.000043 -0.000013 14 H -0.000002 0.000000 0.000000 -0.000188 0.000313 0.001310 15 H 0.000060 -0.000003 0.000001 -0.000286 0.000752 0.000741 16 H 0.000323 0.001635 0.000116 0.000037 -0.000091 -0.000009 17 H 0.000197 0.006382 0.000185 -0.000207 0.000005 0.000001 18 H -0.000004 -0.000002 -0.000000 -0.000186 0.000007 0.000001 19 Al 0.014073 0.476296 0.270122 -0.000016 -0.000001 -0.000000 20 Cl 0.268230 -0.012034 -0.038960 -0.000464 -0.000034 -0.000001 21 Cl -0.000855 -0.014062 -0.013795 0.000000 0.000000 0.000000 22 Cl 0.479459 0.000006 -0.011917 -0.003358 0.003587 -0.000444 23 Cl 0.486053 -0.000004 -0.013400 -0.000012 -0.000006 0.000000 7 8 9 10 11 12 1 Al 0.000029 -0.000108 0.000039 0.000450 0.000490 -0.000063 2 Cl -0.000017 0.000016 -0.000177 -0.000038 -0.006521 0.000118 3 Cl 0.000001 -0.000003 -0.000059 -0.000102 0.000061 -0.000001 4 Cl 0.004037 -0.005113 -0.001241 0.002068 -0.002119 -0.002818 5 C -0.002059 0.003351 0.001368 -0.002133 0.000111 0.000122 6 N -0.000712 -0.002016 -0.001561 -0.000286 0.000070 0.000074 7 C 4.950671 0.438061 -0.047827 -0.037574 -0.041668 0.473774 8 C 0.438061 5.052341 0.416637 -0.025949 -0.047989 -0.031443 9 C -0.047827 0.416637 5.008413 0.426712 -0.032983 -0.029118 10 C -0.037574 -0.025949 0.426712 5.049403 0.410569 -0.033568 11 C -0.041668 -0.047989 -0.032983 0.410569 4.995470 0.481310 12 C 0.473774 -0.031443 -0.029118 -0.033568 0.481310 4.906178 13 H 0.444708 -0.040452 0.007347 -0.002517 0.008827 -0.038404 14 H -0.039919 0.453376 -0.046467 0.009346 -0.003386 0.008359 15 H 0.008695 -0.042744 0.454309 -0.044973 0.009351 -0.003310 16 H -0.001608 0.005598 -0.030547 0.435512 -0.036343 0.005586 17 H 0.004727 -0.001108 0.002998 -0.051401 0.424643 -0.009402 18 H -0.035158 0.006758 -0.002101 0.007374 -0.035388 0.439339 19 Al -0.000030 0.000031 -0.000272 0.000600 -0.000159 0.000267 20 Cl -0.000114 0.000082 -0.000488 -0.000377 -0.001839 0.001054 21 Cl 0.000000 0.000000 -0.000000 -0.000004 0.000015 -0.000000 22 Cl 0.000152 -0.000867 -0.002639 -0.002138 0.000320 -0.000112 23 Cl 0.000000 -0.000000 0.000004 -0.000020 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000060 0.000323 0.000197 -0.000004 2 Cl 0.000000 0.000000 -0.000003 0.001635 0.006382 -0.000002 3 Cl -0.000000 0.000000 0.000001 0.000116 0.000185 -0.000000 4 Cl 0.000094 -0.000188 -0.000286 0.000037 -0.000207 -0.000186 5 C -0.000043 0.000313 0.000752 -0.000091 0.000005 0.000007 6 N -0.000013 0.001310 0.000741 -0.000009 0.000001 0.000001 7 C 0.444708 -0.039919 0.008695 -0.001608 0.004727 -0.035158 8 C -0.040452 0.453376 -0.042744 0.005598 -0.001108 0.006758 9 C 0.007347 -0.046467 0.454309 -0.030547 0.002998 -0.002101 10 C -0.002517 0.009346 -0.044973 0.435512 -0.051401 0.007374 11 C 0.008827 -0.003386 0.009351 -0.036343 0.424643 -0.035388 12 C -0.038404 0.008359 -0.003310 0.005586 -0.009402 0.439339 13 H 0.488327 -0.004382 -0.000120 0.000039 -0.000214 -0.004092 14 H -0.004382 0.483883 -0.004420 -0.000128 0.000040 -0.000121 15 H -0.000120 -0.004420 0.485694 -0.003881 -0.000074 0.000026 16 H 0.000039 -0.000128 -0.003881 0.490571 -0.004541 -0.000112 17 H -0.000214 0.000040 -0.000074 -0.004541 0.491113 -0.003401 18 H -0.004092 -0.000121 0.000026 -0.000112 -0.003401 0.485927 19 Al 0.000000 0.000000 -0.000013 0.000628 0.000018 -0.000000 20 Cl -0.000001 0.000000 0.000003 -0.000770 0.000078 0.000004 21 Cl 0.000000 0.000000 0.000000 -0.000009 -0.000033 0.000000 22 Cl 0.000000 -0.000011 0.001744 0.001461 0.000015 -0.000001 23 Cl 0.000000 -0.000000 0.000000 -0.000016 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014073 0.268230 -0.000855 0.479459 0.486053 2 Cl 0.476296 -0.012034 -0.014062 0.000006 -0.000004 3 Cl 0.270122 -0.038960 -0.013795 -0.011917 -0.013400 4 Cl -0.000016 -0.000464 0.000000 -0.003358 -0.000012 5 C -0.000001 -0.000034 0.000000 0.003587 -0.000006 6 N -0.000000 -0.000001 0.000000 -0.000444 0.000000 7 C -0.000030 -0.000114 0.000000 0.000152 0.000000 8 C 0.000031 0.000082 0.000000 -0.000867 -0.000000 9 C -0.000272 -0.000488 -0.000000 -0.002639 0.000004 10 C 0.000600 -0.000377 -0.000004 -0.002138 -0.000020 11 C -0.000159 -0.001839 0.000015 0.000320 0.000010 12 C 0.000267 0.001054 -0.000000 -0.000112 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000000 15 H -0.000013 0.000003 0.000000 0.001744 0.000000 16 H 0.000628 -0.000770 -0.000009 0.001461 -0.000016 17 H 0.000018 0.000078 -0.000033 0.000015 0.000001 18 H -0.000000 0.000004 0.000000 -0.000001 -0.000000 19 Al 10.926210 0.277208 0.484271 -0.001594 -0.001126 20 Cl 0.277208 16.641835 -0.013623 -0.011682 -0.013911 21 Cl 0.484271 -0.013623 16.785776 -0.000005 -0.000038 22 Cl -0.001594 -0.011682 -0.000005 16.782832 -0.013967 23 Cl -0.001126 -0.013911 -0.000038 -0.013967 16.782304 Mulliken charges: 1 1 Al 0.544968 2 Cl -0.224631 3 Cl -0.095848 4 Cl 0.138197 5 C -0.053500 6 N -0.082795 7 C -0.118169 8 C -0.178460 9 C -0.122346 10 C -0.140952 11 C -0.122853 12 C -0.167944 13 H 0.140894 14 H 0.142397 15 H 0.138446 16 H 0.136550 17 H 0.139976 18 H 0.141128 19 Al 0.553487 20 Cl -0.094196 21 Cl -0.227636 22 Cl -0.220842 23 Cl -0.225872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.544968 2 Cl -0.224631 3 Cl -0.095848 4 Cl 0.138197 5 C -0.053500 6 N -0.082795 7 C 0.022725 8 C -0.036063 9 C 0.016100 10 C -0.004402 11 C 0.017123 12 C -0.026816 19 Al 0.553487 20 Cl -0.094196 21 Cl -0.227636 22 Cl -0.220842 23 Cl -0.225872 Electronic spatial extent (au): = 9413.7779 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1176 Y= 2.0069 Z= 2.0482 Tot= 3.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.3918 YY= -176.9156 ZZ= -151.6970 XY= -11.6684 XZ= -15.4581 YZ= 1.8654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7237 YY= -6.2474 ZZ= 18.9711 XY= -11.6684 XZ= -15.4581 YZ= 1.8654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0420 YYY= 3.1677 ZZZ= 10.9641 XYY= 29.3455 XXY= 60.5346 XXZ= 12.9784 XZZ= 4.8713 YZZ= -6.1059 YYZ= 25.7983 XYZ= 2.7839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8515.0454 YYYY= -3773.3288 ZZZZ= -1090.6897 XXXY= -412.0353 XXXZ= -255.4603 YYYX= -22.6850 YYYZ= 41.7843 ZZZX= -51.4543 ZZZY= 9.2247 XXYY= -2167.6211 XXZZ= -1454.1823 YYZZ= -774.6134 XXYZ= -6.5529 YYXZ= -96.3346 ZZXY= 10.2273 N-N= 2.429477353059D+03 E-N=-1.443129498665D+04 KE= 4.024887967972D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25515 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000223777 0.001633038 0.000436401 2 17 -0.000450360 0.002991230 0.000951367 3 17 -0.000661920 -0.001341806 0.001064194 4 17 -0.000272897 -0.000064851 0.000893197 5 6 -0.009937044 -0.003545741 0.004904562 6 7 0.010035674 0.003693673 -0.004828520 7 6 -0.001476224 -0.000745072 0.000464492 8 6 0.002205899 -0.000305443 0.000741711 9 6 -0.002354155 0.000712060 -0.001589157 10 6 0.001431575 0.000547981 -0.000535773 11 6 -0.002139849 0.000327584 -0.000705692 12 6 0.002012810 -0.000926677 0.001518672 13 1 0.000936018 -0.000986699 0.001237613 14 1 -0.000167715 -0.000097265 -0.000111740 15 1 0.000181145 0.000846017 -0.000990112 16 1 -0.000774842 0.000821291 -0.001180611 17 1 0.000170838 0.000143006 0.000086826 18 1 -0.000208721 -0.000752296 0.000828391 19 13 -0.001890496 -0.000487974 -0.001455706 20 17 -0.000136664 0.000235165 -0.000460125 21 17 0.003161159 -0.001088710 -0.000615283 22 17 -0.000876276 0.000300503 0.000069580 23 17 0.000988268 -0.001909015 -0.000724285 ------------------------------------------------------------------- Cartesian Forces: Max 0.010035674 RMS 0.002269171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 73 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 70 71 73 72 DE= 5.98D-05 DEPred=-3.12D-04 R=-1.92D-01 Trust test=-1.92D-01 RLast= 3.31D-01 DXMaxT set to 2.02D-01 ITU= -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 1 ITU= -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 1 ITU= 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 0 ITU= 0 0 1 0 0 0 -1 0 1 0 Eigenvalues --- 0.00034 0.00092 0.00096 0.00120 0.00255 Eigenvalues --- 0.00267 0.00307 0.00379 0.00607 0.00948 Eigenvalues --- 0.01349 0.01586 0.01591 0.02172 0.02414 Eigenvalues --- 0.03049 0.03251 0.03379 0.03588 0.04588 Eigenvalues --- 0.05650 0.06324 0.06713 0.06792 0.06800 Eigenvalues --- 0.07052 0.07088 0.07105 0.07690 0.09468 Eigenvalues --- 0.09530 0.09565 0.10689 0.11374 0.12700 Eigenvalues --- 0.12759 0.16740 0.18243 0.20367 0.26911 Eigenvalues --- 0.28029 0.29747 0.29762 0.31062 0.33983 Eigenvalues --- 0.42365 0.43386 0.43555 0.58938 0.60702 Eigenvalues --- 0.63981 0.66125 0.67258 0.67302 0.76452 Eigenvalues --- 0.99194 1.07742 1.21590 1.21696 1.46730 Eigenvalues --- 1.57566 1.57612 2.94361 RFO step: Lambda=-3.23755557D-04 EMin= 3.39049977D-04 Quartic linear search produced a step of -0.55419. Maximum step size ( 0.202) exceeded in Quadratic search. -- Step size scaled by 0.416 B after Tr= 0.000870 0.003444 -0.004504 Rot= 1.000000 -0.000250 0.000581 0.000081 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.72196 0.00022 0.00791 -0.00083 0.00995 -3.71201 Y1 5.47072 0.00163 -0.00939 0.00388 -0.00099 5.46973 Z1 -0.93481 0.00044 -0.01350 -0.00462 -0.02420 -0.95901 X2 -6.84556 -0.00045 -0.05554 0.01169 -0.04005 -6.88561 Y2 -2.67180 0.00299 0.00560 0.02252 0.03413 -2.63767 Z2 -2.88398 0.00095 0.02764 -0.03428 -0.02046 -2.90444 X3 -6.06912 -0.00066 0.02149 -0.00975 0.01813 -6.05099 Y3 3.97229 -0.00134 -0.02294 0.02251 0.00610 3.97840 Z3 -4.18170 0.00106 -0.01749 0.00500 -0.02204 -4.20373 X4 2.48161 -0.00027 0.00358 -0.00976 -0.00978 2.47183 Y4 2.31402 -0.00006 -0.02404 -0.00910 -0.03219 2.28184 Z4 4.13175 0.00089 0.05418 -0.01121 0.04249 4.17424 X5 5.17868 -0.00994 0.00625 -0.02589 -0.02177 5.15692 Y5 3.21548 -0.00355 -0.01319 0.03237 0.02027 3.23575 Z5 3.00151 0.00490 0.05058 -0.01900 0.03468 3.03619 X6 7.10062 0.01004 0.00632 -0.03351 -0.02832 7.07230 Y6 3.85387 0.00369 -0.00030 0.05398 0.05483 3.90870 Z6 2.23875 -0.00483 0.02772 -0.00803 0.02535 2.26411 X7 4.02620 -0.00148 0.01846 0.02209 0.03867 4.06487 Y7 -4.24045 -0.00075 0.01316 -0.03271 -0.01765 -4.25810 Z7 1.78490 0.00046 -0.00306 -0.00886 -0.01384 1.77105 X8 5.16833 0.00221 0.00066 0.00099 0.00200 5.17033 Y8 -2.59852 -0.00031 0.02363 -0.01751 0.00869 -2.58982 Z8 0.09348 0.00074 -0.00875 -0.01184 -0.02039 0.07309 X9 3.71438 -0.00235 -0.01831 -0.02005 -0.03578 3.67859 Y9 -1.30370 0.00071 0.01059 -0.00276 0.01150 -1.29219 Z9 -1.65574 -0.00159 -0.01223 0.01283 -0.00029 -1.65602 X10 1.11437 0.00143 -0.01670 -0.02134 -0.03548 1.07889 Y10 -1.65695 0.00055 -0.01524 -0.00035 -0.01147 -1.66842 Z10 -1.71984 -0.00054 -0.01121 0.04143 0.02612 -1.69372 X11 -0.02586 -0.00214 0.00122 -0.00184 -0.00030 -0.02616 Y11 -3.30527 0.00033 -0.02549 -0.01185 -0.03389 -3.33916 Z11 -0.03374 -0.00071 -0.00548 0.04629 0.03460 0.00086 X12 1.42686 0.00201 0.01941 0.02057 0.03808 1.46494 Y12 -4.59420 -0.00093 -0.01142 -0.02978 -0.03886 -4.63306 Z12 1.71997 0.00152 -0.00147 0.02009 0.01350 1.73348 X13 5.15823 0.00094 0.03290 0.03965 0.06893 5.22716 Y13 -5.24108 -0.00099 0.02397 -0.04738 -0.02239 -5.26347 Z13 3.15569 0.00124 -0.00019 -0.02968 -0.03094 3.12474 X14 7.19315 -0.00017 -0.00006 0.00189 0.00220 7.19534 Y14 -2.31473 -0.00010 0.04296 -0.01963 0.02555 -2.28918 Z14 0.15172 -0.00011 -0.01053 -0.03353 -0.04136 0.11036 X15 4.60502 0.00018 -0.03316 -0.03566 -0.06450 4.54052 Y15 -0.00996 0.00085 0.01951 0.00767 0.03138 0.02141 Z15 -2.96019 -0.00099 -0.01678 0.01040 -0.00560 -2.96579 X16 -0.02368 -0.00077 -0.03083 -0.03651 -0.06305 -0.08673 Y16 -0.64085 0.00082 -0.02656 0.01044 -0.01115 -0.65199 Z16 -3.07567 -0.00118 -0.01502 0.06065 0.04069 -3.03497 X17 -2.05131 0.00017 0.00199 -0.00384 -0.00155 -2.05286 Y17 -3.58376 0.00014 -0.04436 -0.00787 -0.04843 -3.63219 Z17 -0.08884 0.00009 -0.00408 0.06971 0.05692 -0.03192 X18 0.53479 -0.00021 0.03297 0.03714 0.06645 0.60124 Y18 -5.87358 -0.00075 -0.01906 -0.04156 -0.05880 -5.93238 Z18 3.03817 0.00083 0.00275 0.02279 0.01877 3.05693 X19 -7.60918 -0.00189 -0.00998 0.00449 -0.00268 -7.61185 Y19 0.96168 -0.00049 0.01806 0.00703 0.03054 0.99222 Z19 -1.51507 -0.00146 -0.00142 -0.01384 -0.02811 -1.54318 X20 -4.81573 -0.00014 -0.00366 0.00699 0.00280 -4.81292 Y20 2.11766 0.00024 0.00961 -0.00219 0.01090 2.12856 Z20 1.51052 -0.00046 -0.00441 -0.00686 -0.02029 1.49023 X21 -11.29508 0.00316 0.00407 0.01713 0.02292 -11.27216 Y21 1.94528 -0.00109 0.06532 -0.01082 0.06001 2.00528 Z21 -0.44026 -0.00062 -0.00789 -0.00326 -0.02774 -0.46801 X22 0.11168 -0.00088 0.00860 -0.00776 0.00475 0.11643 Y22 5.41696 0.00030 -0.01213 -0.01152 -0.01930 5.39766 Z22 -1.86190 0.00007 0.00885 -0.01197 -0.00479 -1.86669 X23 -5.35645 0.00099 0.00240 0.02425 0.02837 -5.32808 Y23 8.76689 -0.00191 -0.00830 0.00544 0.00120 8.76809 Z23 0.52527 -0.00072 -0.03821 0.01144 -0.03307 0.49220 Item Value Threshold Converged? Maximum Force 0.010036 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.068929 0.001800 NO RMS Displacement 0.031502 0.001200 NO Predicted change in Energy=-2.336914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.964312 2.894458 -0.507486 2 17 0 -3.643708 -1.395794 -1.536964 3 17 0 -3.202048 2.105276 -2.224518 4 17 0 1.308036 1.207495 2.208912 5 6 0 2.728923 1.712283 1.606681 6 7 0 3.742502 2.068396 1.198113 7 6 0 2.151039 -2.253289 0.937200 8 6 0 2.736023 -1.370476 0.038679 9 6 0 1.946627 -0.683798 -0.876331 10 6 0 0.570923 -0.882892 -0.896278 11 6 0 -0.013842 -1.767007 0.000455 12 6 0 0.775214 -2.451709 0.917316 13 1 0 2.766095 -2.785306 1.653544 14 1 0 3.807612 -1.211382 0.058403 15 1 0 2.402738 0.011331 -1.569431 16 1 0 -0.045895 -0.345020 -1.606039 17 1 0 -1.086325 -1.922073 -0.016892 18 1 0 0.318161 -3.139281 1.617659 19 13 0 -4.028019 0.525060 -0.816615 20 17 0 -2.546888 1.126386 0.788594 21 17 0 -5.964969 1.061151 -0.247658 22 17 0 0.061613 2.856320 -0.987809 23 17 0 -2.819498 4.639874 0.260462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.720854 0.000000 3 Cl 2.258982 3.595176 0.000000 4 Cl 4.575252 6.732643 6.387658 0.000000 5 C 5.281448 7.755842 7.071701 1.623703 0.000000 6 N 6.013250 8.604496 7.742257 2.772993 1.149385 7 C 6.747039 6.358921 7.592700 3.782187 4.062994 8 C 6.370330 6.571474 7.243176 3.659917 3.458625 9 C 5.313700 5.674084 6.008777 3.674713 3.538155 10 C 4.565846 4.293793 4.992863 3.815136 4.201989 11 C 5.078543 3.959468 5.487234 3.933486 4.712556 12 C 6.173861 5.163847 6.815852 3.916873 4.650917 13 H 7.701073 7.293535 8.635733 4.286821 4.497987 14 H 7.105862 7.622426 8.083767 4.089443 3.479736 15 H 5.339595 6.208105 6.018918 4.111576 3.617641 16 H 3.921908 3.748755 4.043238 4.335584 4.717381 17 H 4.920418 3.021224 5.056623 4.525635 5.513679 18 H 6.792050 5.356100 7.393212 4.497099 5.417525 19 Al 3.157292 2.087170 2.271894 6.171954 7.275859 20 Cl 2.268325 3.601754 3.235167 4.109054 5.370915 21 Cl 4.408376 3.617615 3.554139 7.678070 8.913265 22 Cl 2.082436 5.666697 3.570015 3.806733 3.892909 23 Cl 2.089872 6.351327 3.570106 5.710886 6.416235 6 7 8 9 10 6 N 0.000000 7 C 4.612786 0.000000 8 C 3.766049 1.388851 0.000000 9 C 3.886265 2.407069 1.389933 0.000000 10 C 4.812015 2.781439 2.408224 1.390180 0.000000 11 C 5.500438 2.408458 2.778571 2.405314 1.388431 12 C 5.414332 1.390201 2.405377 2.777568 2.406666 13 H 4.971841 1.083736 2.147192 3.389414 3.865172 14 H 3.472769 2.145249 1.083514 2.148334 3.390499 15 H 3.699430 3.387486 2.146273 1.082419 2.146699 16 H 5.295261 3.864721 3.390534 2.148811 1.083295 17 H 6.381038 3.391242 3.862343 3.386851 2.144688 18 H 6.246762 2.146497 3.386430 3.860218 3.387486 19 Al 8.174473 6.998274 7.076500 6.096007 4.810295 20 Cl 6.372717 5.789198 5.891167 5.122541 4.073910 21 Cl 9.866092 8.846411 9.038919 8.126095 6.849663 22 Cl 4.352932 5.846321 5.106070 4.012249 3.774849 23 Cl 7.109960 8.525252 8.187632 7.235312 6.582852 11 12 13 14 15 11 C 0.000000 12 C 1.389985 0.000000 13 H 3.390823 2.148703 0.000000 14 H 3.862071 3.386972 2.471127 0.000000 15 H 3.386279 3.859962 4.282613 2.473569 0.000000 16 H 2.145669 3.388166 4.948450 4.286078 2.474697 17 H 1.083774 2.149089 4.286801 4.945844 4.280419 18 H 2.146791 1.082652 2.473655 4.280695 4.942607 19 Al 4.694123 5.910897 7.951112 8.073289 6.495020 20 Cl 3.925457 4.884229 6.654116 6.810141 5.594858 21 Cl 6.593629 7.689435 9.728374 10.037999 8.536259 22 Cl 4.728373 5.684531 6.791090 5.627901 3.730028 23 Cl 6.999102 7.977716 9.395362 8.842886 7.214130 16 17 18 19 20 16 H 0.000000 17 H 2.468801 0.000000 18 H 4.281665 2.475063 0.000000 19 Al 4.151812 3.909166 6.184041 0.000000 20 Cl 3.762217 3.474933 5.204976 2.265400 0.000000 21 Cl 6.233615 5.723115 7.784649 2.088751 3.572303 22 Cl 3.262261 5.009340 6.542287 4.710539 3.598967 23 Cl 6.002156 6.792640 8.497185 4.421800 3.563402 21 22 23 21 Cl 0.000000 22 Cl 6.331678 0.000000 23 Cl 4.791600 3.611101 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.155526 -1.631711 -0.362900 2 17 0 1.929140 3.023424 -0.495940 3 17 0 2.531255 -0.342321 -1.607023 4 17 0 -2.974554 -1.117578 1.537373 5 6 0 -4.045924 -1.812826 0.534772 6 7 0 -4.816101 -2.308192 -0.159870 7 6 0 -4.313866 2.239816 0.424230 8 6 0 -4.436786 1.402815 -0.677236 9 6 0 -3.310952 1.049015 -1.411564 10 6 0 -2.060860 1.535886 -1.047112 11 6 0 -1.938043 2.374372 0.052705 12 6 0 -3.063510 2.726051 0.788710 13 1 0 -5.191127 2.512049 0.999370 14 1 0 -5.410537 1.019055 -0.957489 15 1 0 -3.406891 0.388689 -2.263852 16 1 0 -1.182062 1.257358 -1.616027 17 1 0 -0.963027 2.754068 0.335090 18 1 0 -2.966544 3.378166 1.647476 19 13 0 2.590464 1.139992 0.113659 20 17 0 0.966208 -0.002440 1.203923 21 17 0 4.409492 0.945388 1.121701 22 17 0 -0.646370 -1.950180 -1.357027 23 17 0 2.205692 -3.253378 0.433913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729782 0.1405045 0.1096528 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2430.1892892063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2430.1702808729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25508 LenP2D= 56003. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.59D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.001471 0.000311 -0.001809 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000333 0.000992 -0.000309 Ang= -0.13 deg. 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. Inv3: Mode=1 IEnd= 22016043. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2699. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2707 1790. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2699. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2706 2421. Error on total polarization charges = 0.01977 SCF Done: E(RwB97XD) = -4031.90803644 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77322-101.74657-101.74550-101.69417-101.69291 Alpha occ. eigenvalues -- -101.69200-101.69156 -56.26733 -56.26589 -14.46003 Alpha occ. eigenvalues -- -10.38918 -10.29090 -10.29061 -10.29047 -10.29002 Alpha occ. eigenvalues -- -10.28985 -10.28951 -9.65698 -9.63408 -9.63311 Alpha occ. eigenvalues -- -9.58157 -9.58039 -9.57945 -9.57901 -7.40466 Alpha occ. eigenvalues -- -7.39418 -7.39415 -7.37594 -7.37533 -7.37494 Alpha occ. eigenvalues -- -7.37436 -7.37251 -7.37153 -7.32461 -7.32342 Alpha occ. eigenvalues -- -7.32247 -7.32203 -7.32093 -7.32077 -7.31975 Alpha occ. eigenvalues -- -7.31957 -7.31878 -7.31866 -7.31835 -7.31822 Alpha occ. eigenvalues -- -4.33405 -4.33278 -2.87481 -2.87354 -2.87352 Alpha occ. eigenvalues -- -2.87225 -2.87181 -2.87056 -1.06442 -1.00448 Alpha occ. eigenvalues -- -0.99116 -0.96642 -0.96211 -0.92782 -0.92446 Alpha occ. eigenvalues -- -0.91683 -0.91611 -0.84980 -0.84932 -0.69995 Alpha occ. eigenvalues -- -0.69935 -0.66014 -0.61893 -0.58291 -0.58251 Alpha occ. eigenvalues -- -0.54998 -0.53808 -0.53140 -0.52983 -0.52672 Alpha occ. eigenvalues -- -0.51292 -0.50934 -0.50737 -0.50624 -0.48894 Alpha occ. eigenvalues -- -0.48434 -0.47903 -0.47513 -0.46876 -0.46366 Alpha occ. eigenvalues -- -0.45295 -0.43597 -0.43552 -0.43151 -0.42739 Alpha occ. eigenvalues -- -0.42656 -0.42363 -0.42300 -0.41711 -0.41616 Alpha occ. eigenvalues -- -0.41447 -0.41359 -0.41163 -0.33699 -0.33656 Alpha virt. eigenvalues -- 0.03791 0.04991 0.05054 0.05577 0.06100 Alpha virt. eigenvalues -- 0.07212 0.08189 0.08366 0.09228 0.10009 Alpha virt. eigenvalues -- 0.10224 0.11870 0.12626 0.12883 0.14118 Alpha virt. eigenvalues -- 0.16083 0.16154 0.16579 0.17391 0.17912 Alpha virt. eigenvalues -- 0.18208 0.19075 0.19322 0.19930 0.20041 Alpha virt. eigenvalues -- 0.20917 0.21832 0.22082 0.22732 0.24301 Alpha virt. eigenvalues -- 0.24539 0.25033 0.25843 0.26096 0.26955 Alpha virt. eigenvalues -- 0.27430 0.28266 0.28848 0.28890 0.29268 Alpha virt. eigenvalues -- 0.29610 0.30134 0.30607 0.30832 0.31099 Alpha virt. eigenvalues -- 0.31433 0.32107 0.32926 0.33527 0.33918 Alpha virt. eigenvalues -- 0.34481 0.35257 0.35607 0.36517 0.36952 Alpha virt. eigenvalues -- 0.37349 0.38654 0.38945 0.39183 0.40131 Alpha virt. eigenvalues -- 0.40367 0.40986 0.41233 0.41356 0.41558 Alpha virt. eigenvalues -- 0.41847 0.42299 0.42710 0.43656 0.43928 Alpha virt. eigenvalues -- 0.44551 0.44725 0.46466 0.46701 0.47295 Alpha virt. eigenvalues -- 0.47447 0.47997 0.48175 0.49251 0.49946 Alpha virt. eigenvalues -- 0.50140 0.50495 0.51687 0.51787 0.51999 Alpha virt. eigenvalues -- 0.52323 0.52581 0.52793 0.53486 0.54145 Alpha virt. eigenvalues -- 0.54841 0.54966 0.55533 0.56012 0.56471 Alpha virt. eigenvalues -- 0.56796 0.57445 0.57830 0.58238 0.58261 Alpha virt. eigenvalues -- 0.59117 0.59964 0.60032 0.60712 0.60844 Alpha virt. eigenvalues -- 0.61600 0.62069 0.62721 0.63307 0.64214 Alpha virt. eigenvalues -- 0.64981 0.65445 0.66095 0.66368 0.66530 Alpha virt. eigenvalues -- 0.66783 0.68155 0.68559 0.69136 0.69650 Alpha virt. eigenvalues -- 0.70639 0.71746 0.72656 0.72954 0.73811 Alpha virt. eigenvalues -- 0.74554 0.74730 0.75397 0.75736 0.76405 Alpha virt. eigenvalues -- 0.76865 0.77222 0.78619 0.79351 0.80966 Alpha virt. eigenvalues -- 0.81425 0.81984 0.82586 0.83182 0.84061 Alpha virt. eigenvalues -- 0.84466 0.84764 0.84967 0.85881 0.86197 Alpha virt. eigenvalues -- 0.87124 0.87436 0.87724 0.88461 0.89023 Alpha virt. eigenvalues -- 0.89769 0.92150 0.93008 0.94497 0.95377 Alpha virt. eigenvalues -- 0.96987 0.97862 1.00146 1.01553 1.01690 Alpha virt. eigenvalues -- 1.05027 1.05648 1.06937 1.07357 1.07569 Alpha virt. eigenvalues -- 1.07815 1.08346 1.08680 1.09429 1.10543 Alpha virt. eigenvalues -- 1.11209 1.11577 1.12001 1.12552 1.13129 Alpha virt. eigenvalues -- 1.13784 1.14545 1.14999 1.15470 1.16194 Alpha virt. eigenvalues -- 1.16463 1.17544 1.17814 1.18261 1.18663 Alpha virt. eigenvalues -- 1.18833 1.19329 1.19835 1.20633 1.21147 Alpha virt. eigenvalues -- 1.21993 1.22296 1.24532 1.25712 1.26624 Alpha virt. eigenvalues -- 1.26935 1.28346 1.28662 1.30474 1.31407 Alpha virt. eigenvalues -- 1.32334 1.32743 1.33985 1.35233 1.36301 Alpha virt. eigenvalues -- 1.37653 1.38635 1.39102 1.41261 1.43573 Alpha virt. eigenvalues -- 1.43880 1.45021 1.45683 1.46231 1.48170 Alpha virt. eigenvalues -- 1.51534 1.54710 1.55401 1.58242 1.58918 Alpha virt. eigenvalues -- 1.60911 1.62222 1.65147 1.66564 1.67146 Alpha virt. eigenvalues -- 1.67613 1.68823 1.69673 1.71104 1.71770 Alpha virt. eigenvalues -- 1.76465 1.77603 1.81293 1.81679 1.82394 Alpha virt. eigenvalues -- 1.82472 1.83371 1.83652 1.84107 1.84703 Alpha virt. eigenvalues -- 1.85014 1.85868 1.86124 1.86653 1.86984 Alpha virt. eigenvalues -- 1.87753 1.87808 1.88342 1.88856 1.89021 Alpha virt. eigenvalues -- 1.89696 1.89914 1.90210 1.91530 1.91925 Alpha virt. eigenvalues -- 1.93793 1.95080 1.95219 1.95664 1.96165 Alpha virt. eigenvalues -- 1.96922 1.97239 1.97957 1.98744 1.99153 Alpha virt. eigenvalues -- 1.99925 2.00533 2.01031 2.01657 2.01708 Alpha virt. eigenvalues -- 2.02477 2.02957 2.04188 2.04832 2.06175 Alpha virt. eigenvalues -- 2.06355 2.06605 2.08270 2.09055 2.10403 Alpha virt. eigenvalues -- 2.10501 2.10646 2.11310 2.12426 2.12697 Alpha virt. eigenvalues -- 2.13056 2.13365 2.13510 2.13733 2.14355 Alpha virt. eigenvalues -- 2.14684 2.14771 2.15243 2.15308 2.15512 Alpha virt. eigenvalues -- 2.16458 2.16539 2.17009 2.17259 2.17312 Alpha virt. eigenvalues -- 2.17689 2.18037 2.18732 2.19048 2.20167 Alpha virt. eigenvalues -- 2.22974 2.25030 2.25369 2.25782 2.26455 Alpha virt. eigenvalues -- 2.27067 2.28227 2.28231 2.31228 2.31352 Alpha virt. eigenvalues -- 2.31769 2.32390 2.33011 2.33162 2.33849 Alpha virt. eigenvalues -- 2.34206 2.34490 2.35174 2.35418 2.36111 Alpha virt. eigenvalues -- 2.36267 2.36710 2.36975 2.37622 2.37952 Alpha virt. eigenvalues -- 2.38087 2.38805 2.39144 2.39361 2.40143 Alpha virt. eigenvalues -- 2.41410 2.41986 2.42500 2.43481 2.45175 Alpha virt. eigenvalues -- 2.45595 2.46054 2.46511 2.47221 2.48008 Alpha virt. eigenvalues -- 2.48745 2.49536 2.50226 2.52173 2.53772 Alpha virt. eigenvalues -- 2.54290 2.55094 2.55689 2.57174 2.60394 Alpha virt. eigenvalues -- 2.60664 2.61063 2.61998 2.66836 2.68079 Alpha virt. eigenvalues -- 2.69459 2.70886 2.70979 2.71636 2.72568 Alpha virt. eigenvalues -- 2.73194 2.73318 2.74049 2.77689 2.78427 Alpha virt. eigenvalues -- 2.78737 2.82064 2.83605 2.84329 2.84891 Alpha virt. eigenvalues -- 2.85222 2.85365 2.86181 2.86327 2.90081 Alpha virt. eigenvalues -- 2.90625 2.91501 2.91756 2.97256 2.97844 Alpha virt. eigenvalues -- 2.98426 2.98606 3.00482 3.00662 3.01597 Alpha virt. eigenvalues -- 3.06287 3.06308 3.06690 3.10002 3.11259 Alpha virt. eigenvalues -- 3.13171 3.13789 3.14168 3.14402 3.14653 Alpha virt. eigenvalues -- 3.15273 3.16164 3.16827 3.21278 3.21631 Alpha virt. eigenvalues -- 3.23168 3.23514 3.25555 3.26674 3.28264 Alpha virt. eigenvalues -- 3.29602 3.31585 3.32040 3.32496 3.35169 Alpha virt. eigenvalues -- 3.36263 3.39666 3.39845 3.39967 3.40036 Alpha virt. eigenvalues -- 3.40587 3.40834 3.42141 3.43602 3.49433 Alpha virt. eigenvalues -- 3.49709 3.49889 3.50220 3.53785 3.59262 Alpha virt. eigenvalues -- 3.59584 3.63143 3.64477 3.64872 3.67967 Alpha virt. eigenvalues -- 3.69518 3.71598 3.72254 3.77229 3.84541 Alpha virt. eigenvalues -- 3.85261 3.85552 3.86002 3.86293 3.86483 Alpha virt. eigenvalues -- 3.86831 3.88771 3.89297 3.90875 3.91615 Alpha virt. eigenvalues -- 3.92085 3.92294 3.93499 3.94643 3.95039 Alpha virt. eigenvalues -- 3.96686 3.96940 3.98462 4.00209 4.01847 Alpha virt. eigenvalues -- 4.02632 4.03741 4.03769 4.07441 4.07576 Alpha virt. eigenvalues -- 4.15806 4.18498 4.19111 4.23738 4.24269 Alpha virt. eigenvalues -- 4.24867 4.30564 4.32028 4.32528 4.32883 Alpha virt. eigenvalues -- 4.35694 4.36061 4.40394 4.40597 4.40831 Alpha virt. eigenvalues -- 4.41304 4.41745 4.49668 4.55801 4.56205 Alpha virt. eigenvalues -- 4.57318 4.57460 4.63795 4.67897 4.68327 Alpha virt. eigenvalues -- 4.69064 4.74086 4.74392 4.75471 4.76140 Alpha virt. eigenvalues -- 4.81082 4.84812 4.84919 4.85749 4.86613 Alpha virt. eigenvalues -- 4.86974 4.90723 4.96351 5.07763 5.07796 Alpha virt. eigenvalues -- 5.11433 5.12513 5.14723 5.22243 5.22596 Alpha virt. eigenvalues -- 5.30145 5.30630 5.31354 5.44367 5.44817 Alpha virt. eigenvalues -- 5.51956 5.53213 5.55379 5.63546 5.63749 Alpha virt. eigenvalues -- 5.65795 5.67285 5.68565 5.87138 5.87170 Alpha virt. eigenvalues -- 5.91632 5.95212 6.25842 6.26240 6.31639 Alpha virt. eigenvalues -- 6.89408 7.80073 7.86363 8.09681 8.10654 Alpha virt. eigenvalues -- 8.13391 8.13770 8.13937 8.14541 8.15260 Alpha virt. eigenvalues -- 8.16067 8.17035 8.17784 8.18366 8.18601 Alpha virt. eigenvalues -- 8.18986 8.19919 8.20421 8.21500 8.22422 Alpha virt. eigenvalues -- 8.22931 8.24014 8.25141 8.25673 8.27435 Alpha virt. eigenvalues -- 8.28746 8.29846 8.29882 8.30269 8.30452 Alpha virt. eigenvalues -- 8.32471 8.32815 8.34442 8.34961 8.35540 Alpha virt. eigenvalues -- 8.36227 8.45903 8.49745 9.43410 9.46728 Alpha virt. eigenvalues -- 9.49065 9.54589 9.55888 9.60879 10.81033 Alpha virt. eigenvalues -- 10.83201 10.84373 10.85796 10.86090 10.86783 Alpha virt. eigenvalues -- 10.87586 10.88452 10.88958 10.90048 10.92469 Alpha virt. eigenvalues -- 10.94347 11.03755 11.08248 11.09337 11.10481 Alpha virt. eigenvalues -- 11.20984 11.23239 11.27687 11.28758 11.44330 Alpha virt. eigenvalues -- 22.49539 22.68329 23.27674 23.28554 23.38518 Alpha virt. eigenvalues -- 23.38682 24.24551 24.95783 24.99628 25.04022 Alpha virt. eigenvalues -- 25.23443 25.29984 25.48831 26.63448 32.23476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929563 -0.001527 0.278332 0.002195 -0.000268 -0.000053 2 Cl -0.001527 16.780298 -0.011388 0.000000 0.000000 0.000000 3 Cl 0.278332 -0.011388 16.630885 -0.000001 0.000002 -0.000000 4 Cl 0.002195 0.000000 -0.000001 16.516416 0.401797 -0.050363 5 C -0.000268 0.000000 0.000002 0.401797 4.782908 0.857946 6 N -0.000053 0.000000 -0.000000 -0.050363 0.857946 6.285245 7 C 0.000031 -0.000016 0.000001 0.003818 -0.002042 -0.000683 8 C -0.000113 0.000013 -0.000003 -0.004943 0.003363 -0.001922 9 C 0.000044 -0.000165 -0.000062 -0.000996 0.001219 -0.001497 10 C 0.000483 -0.000192 -0.000051 0.001729 -0.002000 -0.000237 11 C 0.000511 -0.005753 0.000068 -0.001998 0.000077 0.000060 12 C -0.000069 0.000080 -0.000001 -0.002716 0.000162 0.000076 13 H 0.000000 0.000000 0.000000 0.000079 -0.000044 -0.000013 14 H -0.000002 0.000000 0.000000 -0.000190 0.000370 0.001261 15 H 0.000066 -0.000003 0.000002 -0.000276 0.000720 0.000692 16 H 0.000315 0.001573 0.000052 0.000027 -0.000087 -0.000008 17 H 0.000173 0.006099 0.000166 -0.000195 0.000004 0.000001 18 H -0.000003 -0.000003 -0.000000 -0.000180 0.000007 0.000001 19 Al 0.014273 0.479182 0.272028 -0.000015 -0.000001 -0.000000 20 Cl 0.269544 -0.012008 -0.038941 -0.000454 -0.000032 -0.000001 21 Cl -0.000804 -0.014363 -0.014107 0.000000 0.000000 0.000000 22 Cl 0.481278 0.000006 -0.012016 -0.003123 0.003595 -0.000469 23 Cl 0.487901 -0.000005 -0.013496 -0.000012 -0.000006 0.000000 7 8 9 10 11 12 1 Al 0.000031 -0.000113 0.000044 0.000483 0.000511 -0.000069 2 Cl -0.000016 0.000013 -0.000165 -0.000192 -0.005753 0.000080 3 Cl 0.000001 -0.000003 -0.000062 -0.000051 0.000068 -0.000001 4 Cl 0.003818 -0.004943 -0.000996 0.001729 -0.001998 -0.002716 5 C -0.002042 0.003363 0.001219 -0.002000 0.000077 0.000162 6 N -0.000683 -0.001922 -0.001497 -0.000237 0.000060 0.000076 7 C 4.948757 0.440299 -0.047109 -0.036622 -0.041834 0.475411 8 C 0.440299 5.046682 0.419859 -0.027604 -0.046658 -0.033526 9 C -0.047109 0.419859 5.006445 0.428047 -0.033092 -0.028732 10 C -0.036622 -0.027604 0.428047 5.045503 0.413373 -0.034957 11 C -0.041834 -0.046658 -0.033092 0.413373 4.990194 0.483325 12 C 0.475411 -0.033526 -0.028732 -0.034957 0.483325 4.904162 13 H 0.443248 -0.040044 0.007235 -0.002451 0.008619 -0.037963 14 H -0.039749 0.452288 -0.045936 0.009201 -0.003290 0.008266 15 H 0.008460 -0.041689 0.452993 -0.044928 0.009185 -0.003193 16 H -0.001555 0.005487 -0.029966 0.433633 -0.035926 0.005390 17 H 0.004802 -0.001145 0.003300 -0.050723 0.424817 -0.010177 18 H -0.035194 0.006761 -0.002090 0.007290 -0.035343 0.438644 19 Al -0.000027 0.000028 -0.000261 0.000637 -0.000111 0.000231 20 Cl -0.000097 0.000065 -0.000416 -0.000337 -0.001542 0.000824 21 Cl 0.000000 0.000000 -0.000000 -0.000003 0.000014 -0.000000 22 Cl 0.000151 -0.000909 -0.002788 -0.001996 0.000387 -0.000109 23 Cl 0.000000 -0.000000 0.000004 -0.000019 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000066 0.000315 0.000173 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001573 0.006099 -0.000003 3 Cl 0.000000 0.000000 0.000002 0.000052 0.000166 -0.000000 4 Cl 0.000079 -0.000190 -0.000276 0.000027 -0.000195 -0.000180 5 C -0.000044 0.000370 0.000720 -0.000087 0.000004 0.000007 6 N -0.000013 0.001261 0.000692 -0.000008 0.000001 0.000001 7 C 0.443248 -0.039749 0.008460 -0.001555 0.004802 -0.035194 8 C -0.040044 0.452288 -0.041689 0.005487 -0.001145 0.006761 9 C 0.007235 -0.045936 0.452993 -0.029966 0.003300 -0.002090 10 C -0.002451 0.009201 -0.044928 0.433633 -0.050723 0.007290 11 C 0.008619 -0.003290 0.009185 -0.035926 0.424817 -0.035343 12 C -0.037963 0.008266 -0.003193 0.005390 -0.010177 0.438644 13 H 0.488892 -0.004326 -0.000119 0.000038 -0.000204 -0.004080 14 H -0.004326 0.484262 -0.004312 -0.000127 0.000038 -0.000123 15 H -0.000119 -0.004312 0.485882 -0.003836 -0.000075 0.000026 16 H 0.000038 -0.000127 -0.003836 0.490991 -0.004497 -0.000109 17 H -0.000204 0.000038 -0.000075 -0.004497 0.492114 -0.003319 18 H -0.004080 -0.000123 0.000026 -0.000109 -0.003319 0.486359 19 Al 0.000000 0.000000 -0.000014 0.000621 0.000120 -0.000002 20 Cl -0.000001 0.000000 0.000005 -0.000920 0.000060 0.000003 21 Cl 0.000000 0.000000 0.000000 -0.000011 -0.000030 0.000000 22 Cl 0.000000 -0.000011 0.001936 0.001204 0.000017 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000019 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014273 0.269544 -0.000804 0.481278 0.487901 2 Cl 0.479182 -0.012008 -0.014363 0.000006 -0.000005 3 Cl 0.272028 -0.038941 -0.014107 -0.012016 -0.013496 4 Cl -0.000015 -0.000454 0.000000 -0.003123 -0.000012 5 C -0.000001 -0.000032 0.000000 0.003595 -0.000006 6 N -0.000000 -0.000001 0.000000 -0.000469 0.000000 7 C -0.000027 -0.000097 0.000000 0.000151 0.000000 8 C 0.000028 0.000065 0.000000 -0.000909 -0.000000 9 C -0.000261 -0.000416 -0.000000 -0.002788 0.000004 10 C 0.000637 -0.000337 -0.000003 -0.001996 -0.000019 11 C -0.000111 -0.001542 0.000014 0.000387 0.000010 12 C 0.000231 0.000824 -0.000000 -0.000109 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000000 15 H -0.000014 0.000005 0.000000 0.001936 0.000001 16 H 0.000621 -0.000920 -0.000011 0.001204 -0.000019 17 H 0.000120 0.000060 -0.000030 0.000017 0.000001 18 H -0.000002 0.000003 0.000000 -0.000000 -0.000000 19 Al 10.926761 0.275856 0.487599 -0.001603 -0.001157 20 Cl 0.275856 16.643720 -0.013890 -0.011992 -0.014056 21 Cl 0.487599 -0.013890 16.779000 -0.000005 -0.000042 22 Cl -0.001603 -0.011992 -0.000005 16.779768 -0.014188 23 Cl -0.001157 -0.014056 -0.000042 -0.014188 16.778924 Mulliken charges: 1 1 Al 0.538128 2 Cl -0.221830 3 Cl -0.091469 4 Cl 0.139403 5 C -0.047688 6 N -0.090035 7 C -0.120048 8 C -0.176288 9 C -0.126035 10 C -0.137776 11 C -0.125091 12 C -0.165128 13 H 0.141133 14 H 0.142379 15 H 0.138475 16 H 0.137729 17 H 0.138651 18 H 0.141354 19 Al 0.545854 20 Cl -0.095390 21 Cl -0.223357 22 Cl -0.219130 23 Cl -0.223841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538128 2 Cl -0.221830 3 Cl -0.091469 4 Cl 0.139403 5 C -0.047688 6 N -0.090035 7 C 0.021085 8 C -0.033909 9 C 0.012440 10 C -0.000047 11 C 0.013561 12 C -0.023773 19 Al 0.545854 20 Cl -0.095390 21 Cl -0.223357 22 Cl -0.219130 23 Cl -0.223841 Electronic spatial extent (au): = 9415.1710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0984 Y= 2.0906 Z= 2.0329 Tot= 3.5925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5602 YY= -177.0023 ZZ= -151.6830 XY= -11.8469 XZ= -15.5924 YZ= 1.8798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1450 YY= -6.5871 ZZ= 18.7321 XY= -11.8469 XZ= -15.5924 YZ= 1.8798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.6585 YYY= 4.4581 ZZZ= 11.1066 XYY= 30.5114 XXY= 61.3951 XXZ= 13.3319 XZZ= 5.2802 YZZ= -6.2162 YYZ= 26.2127 XYZ= 2.6767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8484.4621 YYYY= -3769.5201 ZZZZ= -1092.9000 XXXY= -412.0433 XXXZ= -255.9818 YYYX= -28.2945 YYYZ= 41.9617 ZZZX= -52.5896 ZZZY= 9.5188 XXYY= -2169.0715 XXZZ= -1455.6626 YYZZ= -774.5919 XXYZ= -5.7167 YYXZ= -98.1479 ZZXY= 10.7307 N-N= 2.430170280873D+03 E-N=-1.443269217802D+04 KE= 4.024835201460D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25508 LenP2D= 56003. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000120992 0.000964231 0.000960869 2 17 0.000221444 0.000861585 0.000250837 3 17 -0.000681976 -0.000779628 -0.000291130 4 17 0.002429093 0.000981348 -0.000372886 5 6 -0.003529798 -0.001641894 0.002298087 6 7 0.000851577 0.000701993 -0.001128263 7 6 -0.001139117 -0.000211990 -0.000160033 8 6 0.000002000 0.000324561 -0.000308007 9 6 -0.000782556 -0.000672665 0.000257961 10 6 0.001124430 -0.000048118 0.000302801 11 6 0.000068584 -0.000603550 0.000522625 12 6 0.000547574 0.000558918 -0.000288994 13 1 -0.000685693 0.000530482 -0.000745604 14 1 -0.000978698 -0.000008190 -0.000353183 15 1 -0.000095504 -0.000148117 0.000052436 16 1 0.000410262 -0.000330568 0.000395080 17 1 0.001159243 0.000042400 0.000296860 18 1 0.000070697 0.000230246 -0.000231464 19 13 -0.000349690 -0.000065424 -0.000648806 20 17 -0.000342639 -0.000077246 -0.000436067 21 17 0.000446690 -0.000368674 0.000174493 22 17 0.000914470 0.000279909 -0.000387399 23 17 0.000218616 -0.000519609 -0.000160211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529798 RMS 0.000818656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 74 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 71 73 72 74 DE= -1.81D-04 DEPred=-2.34D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 3.4052D-01 7.6269D-01 Trust test= 7.73D-01 RLast= 2.54D-01 DXMaxT set to 3.41D-01 ITU= 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 0 ITU= 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 -1 ITU= 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 -1 ITU= 0 0 0 1 0 0 0 -1 0 1 Eigenvalues --- -0.00092 0.00028 0.00104 0.00119 0.00263 Eigenvalues --- 0.00285 0.00314 0.00379 0.00632 0.00959 Eigenvalues --- 0.01348 0.01587 0.01592 0.02192 0.02429 Eigenvalues --- 0.03063 0.03251 0.03386 0.03606 0.04588 Eigenvalues --- 0.05655 0.06325 0.06715 0.06796 0.06804 Eigenvalues --- 0.07051 0.07088 0.07105 0.07694 0.09468 Eigenvalues --- 0.09542 0.09566 0.10689 0.11400 0.12700 Eigenvalues --- 0.12759 0.16767 0.18243 0.20410 0.26917 Eigenvalues --- 0.28087 0.29748 0.29762 0.31064 0.33987 Eigenvalues --- 0.42349 0.43382 0.43556 0.58938 0.60721 Eigenvalues --- 0.63993 0.66129 0.67258 0.67302 0.76451 Eigenvalues --- 0.99186 1.07742 1.21589 1.21695 1.46730 Eigenvalues --- 1.57569 1.57612 2.94432 RFO step: Lambda=-9.39024347D-04 EMin=-9.19536608D-04 I= 1 Eig= -9.20D-04 Dot1= -7.22D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.22D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.12D-04. Quartic linear search produced a step of -0.00116. Maximum step size ( 0.341) exceeded in Quadratic search. -- Step size scaled by 0.568 B after Tr= 0.004820 -0.000613 -0.006951 Rot= 0.999999 -0.000898 -0.000151 -0.001196 Ang= -0.17 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.71201 0.00012 0.00001 -0.00750 -0.01604 -3.72805 Y1 5.46973 0.00096 -0.00002 0.00225 -0.00560 5.46414 Z1 -0.95901 0.00096 -0.00000 0.01033 0.01433 -0.94468 X2 -6.88561 0.00022 -0.00007 0.03409 0.04423 -6.84138 Y2 -2.63767 0.00086 -0.00003 0.01678 0.00507 -2.63260 Z2 -2.90444 0.00025 0.00008 -0.05442 -0.06393 -2.96837 X3 -6.05099 -0.00068 0.00002 -0.00125 -0.00720 -6.05820 Y3 3.97840 -0.00078 -0.00006 0.01039 0.00276 3.98115 Z3 -4.20373 -0.00029 -0.00001 0.00939 0.01142 -4.19231 X4 2.47183 0.00243 0.00002 0.01583 0.01647 2.48830 Y4 2.28184 0.00098 -0.00001 -0.00214 -0.00425 2.27759 Z4 4.17424 -0.00037 0.00006 -0.04179 -0.04533 4.12891 X5 5.15692 -0.00353 0.00004 0.00064 -0.00138 5.15554 Y5 3.23575 -0.00164 -0.00005 0.01242 0.01873 3.25448 Z5 3.03619 0.00230 0.00007 -0.06158 -0.06419 2.97200 X6 7.07230 0.00085 0.00005 -0.01214 -0.01609 7.05622 Y6 3.90870 0.00070 -0.00006 0.04482 0.05713 3.96583 Z6 2.26411 -0.00113 0.00003 -0.09964 -0.10159 2.16252 X7 4.06487 -0.00114 -0.00001 -0.03800 -0.02237 4.04250 Y7 -4.25810 -0.00021 0.00005 -0.04099 -0.03512 -4.29322 Z7 1.77105 -0.00016 0.00001 0.02055 0.00467 1.77573 X8 5.17033 0.00000 -0.00000 -0.00415 0.00703 5.17736 Y8 -2.58982 0.00032 0.00004 -0.06261 -0.05098 -2.64081 Z8 0.07309 -0.00031 0.00001 0.02353 0.01027 0.08336 X9 3.67859 -0.00078 0.00000 0.01753 0.02499 3.70358 Y9 -1.29219 -0.00067 0.00001 -0.02183 -0.01067 -1.30287 Z9 -1.65602 0.00026 -0.00003 0.03528 0.02484 -1.63119 X10 1.07889 0.00112 0.00001 0.00676 0.01497 1.09386 Y10 -1.66842 -0.00005 -0.00002 0.03868 0.04362 -1.62481 Z10 -1.69372 0.00030 -0.00005 0.04277 0.03252 -1.66120 X11 -0.02616 0.00007 0.00000 -0.02674 -0.01406 -0.04022 Y11 -3.33916 -0.00060 -0.00001 0.06031 0.05950 -3.27966 Z11 0.00086 0.00052 -0.00005 0.03982 0.02694 0.02780 X12 1.46494 0.00055 -0.00000 -0.04882 -0.03243 1.43251 Y12 -4.63306 0.00056 0.00002 0.01944 0.01909 -4.61397 Z12 1.73348 -0.00029 -0.00002 0.02773 0.01204 1.74552 X13 5.22716 -0.00069 -0.00001 -0.05581 -0.03730 5.18986 Y13 -5.26347 0.00053 0.00008 -0.07183 -0.06560 -5.32906 Z13 3.12474 -0.00075 0.00004 0.01141 -0.00665 3.11809 X14 7.19534 -0.00098 -0.00000 0.00474 0.01532 7.21066 Y14 -2.28918 -0.00001 0.00006 -0.10970 -0.09325 -2.38243 Z14 0.11036 -0.00035 0.00003 0.01764 0.00424 0.11461 X15 4.54052 -0.00010 0.00001 0.04406 0.04802 4.58854 Y15 0.02141 -0.00015 0.00000 -0.03811 -0.02249 -0.00108 Z15 -2.96579 0.00005 -0.00003 0.03795 0.02957 -2.93623 X16 -0.08673 0.00041 0.00001 0.02368 0.02899 -0.05774 Y16 -0.65199 -0.00033 -0.00004 0.07153 0.07608 -0.57591 Z16 -3.03497 0.00040 -0.00008 0.05320 0.04515 -2.98982 X17 -2.05286 0.00116 0.00001 -0.03495 -0.02169 -2.07454 Y17 -3.63219 0.00004 -0.00004 0.10746 0.10181 -3.53038 Z17 -0.03192 0.00030 -0.00007 0.04497 0.03224 0.00032 X18 0.60124 0.00007 -0.00001 -0.07569 -0.05585 0.54539 Y18 -5.93238 0.00023 0.00003 0.03715 0.03231 -5.90007 Z18 3.05693 -0.00023 -0.00002 0.02495 0.00723 3.06417 X19 -7.61185 -0.00035 -0.00002 0.02599 0.02799 -7.58386 Y19 0.99222 -0.00007 0.00000 -0.00983 -0.02580 0.96642 Z19 -1.54318 -0.00065 0.00003 -0.01429 -0.01717 -1.56034 X20 -4.81292 -0.00034 -0.00001 0.02900 0.02924 -4.78368 Y20 2.12856 -0.00008 0.00001 -0.02424 -0.03895 2.08961 Z20 1.49023 -0.00044 0.00001 -0.01673 -0.01845 1.47178 X21 -11.27216 0.00045 -0.00002 0.03142 0.03142 -11.24074 Y21 2.00528 -0.00037 0.00007 -0.04183 -0.06843 1.93685 Z21 -0.46801 0.00017 0.00002 -0.00135 -0.00137 -0.46938 X22 0.11643 0.00091 0.00001 -0.01403 -0.02280 0.09364 Y22 5.39766 0.00028 -0.00000 0.04678 0.04976 5.44742 Z22 -1.86669 -0.00039 0.00002 -0.01356 -0.01073 -1.87742 X23 -5.32808 0.00022 -0.00003 -0.02553 -0.04145 -5.36953 Y23 8.76809 -0.00052 -0.00002 -0.03024 -0.04471 8.72338 Z23 0.49220 -0.00016 -0.00004 0.06364 0.07395 0.56615 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.101807 0.001800 NO RMS Displacement 0.039570 0.001200 NO Predicted change in Energy=-9.106338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.972800 2.891497 -0.499905 2 17 0 -3.620305 -1.393110 -1.570794 3 17 0 -3.205860 2.106736 -2.218476 4 17 0 1.316750 1.205249 2.184923 5 6 0 2.728194 1.722196 1.572715 6 7 0 3.733988 2.098627 1.144354 7 6 0 2.139200 -2.271874 0.939673 8 6 0 2.739742 -1.397456 0.044111 9 6 0 1.959850 -0.689447 -0.863186 10 6 0 0.578845 -0.859811 -0.879070 11 6 0 -0.021285 -1.735523 0.014713 12 6 0 0.758051 -2.441607 0.923687 13 1 0 2.746357 -2.820020 1.650022 14 1 0 3.815717 -1.260727 0.060649 15 1 0 2.428150 -0.000571 -1.553784 16 1 0 -0.030554 -0.304761 -1.582145 17 1 0 -1.097801 -1.868199 0.000170 18 1 0 0.288609 -3.122182 1.621487 19 13 0 -4.013205 0.511409 -0.825699 20 17 0 -2.531416 1.105776 0.778830 21 17 0 -5.948343 1.024937 -0.248385 22 17 0 0.049550 2.882650 -0.993487 23 17 0 -2.841432 4.616214 0.299596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.713697 0.000000 3 Cl 2.256053 3.583320 0.000000 4 Cl 4.568683 6.725428 6.376253 0.000000 5 C 5.269000 7.738877 7.052234 1.623024 0.000000 6 N 5.991633 8.581951 7.711692 2.779199 1.156207 7 C 6.755837 6.344018 7.597092 3.783842 4.086594 8 C 6.395242 6.561869 7.262840 3.658149 3.474045 9 C 5.331123 5.668683 6.028267 3.646151 3.512832 10 C 4.552689 4.289027 4.991834 3.767894 4.159051 11 C 5.048025 3.947660 5.467322 3.892080 4.684317 12 C 6.158422 5.147017 6.802441 3.899028 4.651876 13 H 7.714535 7.276270 8.641012 4.304960 4.542910 14 H 7.145776 7.614036 8.113986 4.103464 3.516658 15 H 5.370576 6.206710 6.051828 4.082541 3.582310 16 H 3.893537 3.751125 4.037673 4.276231 4.655361 17 H 4.865224 3.009428 5.016614 4.477642 5.477415 18 H 6.765989 5.334787 7.368732 4.483436 5.424201 19 Al 3.151859 2.082482 2.266430 6.160655 7.257056 20 Cl 2.266278 3.598729 3.231199 4.098215 5.354785 21 Cl 4.399119 3.607698 3.545810 7.663881 8.892968 22 Cl 2.081731 5.664207 3.563753 3.810742 3.886796 23 Cl 2.090064 6.341686 3.573650 5.699089 6.404444 6 7 8 9 10 6 N 0.000000 7 C 4.656879 0.000000 8 C 3.797585 1.388268 0.000000 9 C 3.866671 2.405524 1.390215 0.000000 10 C 4.775094 2.781449 2.410560 1.391564 0.000000 11 C 5.484421 2.410585 2.781802 2.406216 1.387759 12 C 5.433104 1.391631 2.406450 2.776203 2.405021 13 H 5.042241 1.083373 2.145386 3.387352 3.864820 14 H 3.530773 2.146116 1.084754 2.150367 3.394281 15 H 3.659480 3.385209 2.145144 1.082026 2.147896 16 H 5.232767 3.864834 3.393115 2.150952 1.083403 17 H 6.355396 3.394672 3.866557 3.388815 2.145007 18 H 6.273368 2.147692 3.386864 3.858088 3.384575 19 Al 8.149809 6.979635 7.071254 6.092688 4.792705 20 Cl 6.354105 5.766199 5.881419 5.107887 4.035578 21 Cl 9.840736 8.814126 9.024210 8.115209 6.823066 22 Cl 4.331298 5.888368 5.160722 4.052913 3.781436 23 Cl 7.091404 8.524210 8.208471 7.249442 6.563109 11 12 13 14 15 11 C 0.000000 12 C 1.390019 0.000000 13 H 3.392670 2.150377 0.000000 14 H 3.866539 3.389489 2.470027 0.000000 15 H 3.386734 3.858205 4.279593 2.473808 0.000000 16 H 2.144089 3.386326 4.948198 4.290273 2.477612 17 H 1.084759 2.150783 4.290167 4.951297 4.281955 18 H 2.144896 1.081889 2.476417 4.282724 4.940084 19 Al 4.657298 5.877546 7.932169 8.075773 6.502560 20 Cl 3.867508 4.839990 6.635189 6.811918 5.591278 21 Cl 6.543652 7.639791 9.694610 10.032778 8.539401 22 Cl 4.727474 5.703091 6.839690 5.697613 3.779502 23 Cl 6.955498 7.947239 9.399181 8.883308 7.246945 16 17 18 19 20 16 H 0.000000 17 H 2.467200 0.000000 18 H 4.278198 2.474525 0.000000 19 Al 4.135197 3.852814 6.139813 0.000000 20 Cl 3.717274 3.392063 5.151528 2.263512 0.000000 21 Cl 6.210253 5.653298 7.719753 2.083689 3.568907 22 Cl 3.242302 4.987418 6.553873 4.707114 3.599969 23 Cl 5.971429 6.721422 8.451469 4.414608 3.556536 21 22 23 21 Cl 0.000000 22 Cl 6.323053 0.000000 23 Cl 4.780214 3.610413 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.159902 -1.633376 -0.352792 2 17 0 1.921457 3.014947 -0.531854 3 17 0 2.532746 -0.350064 -1.601065 4 17 0 -2.975139 -1.113945 1.519238 5 6 0 -4.034902 -1.814933 0.509423 6 7 0 -4.789983 -2.323456 -0.203369 7 6 0 -4.301832 2.262398 0.443295 8 6 0 -4.445067 1.430871 -0.659128 9 6 0 -3.326458 1.052182 -1.392616 10 6 0 -2.064064 1.509599 -1.027130 11 6 0 -1.921113 2.342564 0.073602 12 6 0 -3.039124 2.719252 0.808660 13 1 0 -5.172882 2.553649 1.017874 14 1 0 -5.428635 1.069985 -0.940279 15 1 0 -3.438269 0.395793 -2.245512 16 1 0 -1.190929 1.211027 -1.594804 17 1 0 -0.936518 2.699342 0.356418 18 1 0 -2.925910 3.366753 1.667967 19 13 0 2.579154 1.143743 0.102782 20 17 0 0.952656 0.009566 1.194400 21 17 0 4.390262 0.965637 1.117636 22 17 0 -0.630393 -1.973742 -1.359073 23 17 0 2.209038 -3.239384 0.476919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2733101 0.1411805 0.1100172 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2433.7189325371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2433.6998217086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25530 LenP2D= 56083. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.59D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001879 0.000262 -0.000609 Ang= 0.23 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21772908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2693 2280. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2694. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2692 2411. Error on total polarization charges = 0.01976 SCF Done: E(RwB97XD) = -4031.90790230 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77357-101.74660-101.74565-101.69406-101.69298 Alpha occ. eigenvalues -- -101.69192-101.69148 -56.26607 -56.26566 -14.46169 Alpha occ. eigenvalues -- -10.39101 -10.29113 -10.29085 -10.29069 -10.29025 Alpha occ. eigenvalues -- -10.29011 -10.28972 -9.65732 -9.63416 -9.63334 Alpha occ. eigenvalues -- -9.58155 -9.58047 -9.57946 -9.57893 -7.40499 Alpha occ. eigenvalues -- -7.39453 -7.39450 -7.37601 -7.37540 -7.37517 Alpha occ. eigenvalues -- -7.37458 -7.37259 -7.37176 -7.32456 -7.32350 Alpha occ. eigenvalues -- -7.32246 -7.32195 -7.32091 -7.32074 -7.31984 Alpha occ. eigenvalues -- -7.31966 -7.31879 -7.31867 -7.31827 -7.31814 Alpha occ. eigenvalues -- -4.33306 -4.33261 -2.87380 -2.87337 -2.87253 Alpha occ. eigenvalues -- -2.87208 -2.87083 -2.87039 -1.06341 -1.00328 Alpha occ. eigenvalues -- -0.99176 -0.96681 -0.96209 -0.92815 -0.92466 Alpha occ. eigenvalues -- -0.91715 -0.91613 -0.85016 -0.84908 -0.70032 Alpha occ. eigenvalues -- -0.69917 -0.66074 -0.61899 -0.58331 -0.58297 Alpha occ. eigenvalues -- -0.55017 -0.53814 -0.53157 -0.52952 -0.52657 Alpha occ. eigenvalues -- -0.51350 -0.50930 -0.50762 -0.50642 -0.48931 Alpha occ. eigenvalues -- -0.48457 -0.47940 -0.47528 -0.46895 -0.46354 Alpha occ. eigenvalues -- -0.45309 -0.43624 -0.43576 -0.43173 -0.42753 Alpha occ. eigenvalues -- -0.42654 -0.42373 -0.42285 -0.41685 -0.41524 Alpha occ. eigenvalues -- -0.41435 -0.41344 -0.41165 -0.33736 -0.33638 Alpha virt. eigenvalues -- 0.03873 0.04958 0.05025 0.05659 0.06149 Alpha virt. eigenvalues -- 0.07230 0.07981 0.08151 0.09224 0.10021 Alpha virt. eigenvalues -- 0.10252 0.11921 0.12634 0.12895 0.14125 Alpha virt. eigenvalues -- 0.16080 0.16215 0.16581 0.17421 0.17919 Alpha virt. eigenvalues -- 0.18199 0.19076 0.19321 0.19938 0.20043 Alpha virt. eigenvalues -- 0.20931 0.21834 0.22065 0.22746 0.24274 Alpha virt. eigenvalues -- 0.24603 0.25065 0.25870 0.26187 0.26933 Alpha virt. eigenvalues -- 0.27442 0.28291 0.28827 0.28858 0.29245 Alpha virt. eigenvalues -- 0.29662 0.30118 0.30566 0.30866 0.31116 Alpha virt. eigenvalues -- 0.31442 0.32150 0.32916 0.33511 0.33948 Alpha virt. eigenvalues -- 0.34456 0.35207 0.35590 0.36515 0.36926 Alpha virt. eigenvalues -- 0.37344 0.38659 0.38923 0.39227 0.40118 Alpha virt. eigenvalues -- 0.40352 0.40967 0.41190 0.41335 0.41565 Alpha virt. eigenvalues -- 0.41866 0.42281 0.42718 0.43664 0.43975 Alpha virt. eigenvalues -- 0.44638 0.44761 0.46439 0.46697 0.47185 Alpha virt. eigenvalues -- 0.47445 0.47979 0.48196 0.49230 0.49949 Alpha virt. eigenvalues -- 0.50108 0.50440 0.51699 0.51906 0.51985 Alpha virt. eigenvalues -- 0.52347 0.52548 0.52914 0.53515 0.54235 Alpha virt. eigenvalues -- 0.54919 0.55056 0.55498 0.56016 0.56481 Alpha virt. eigenvalues -- 0.56834 0.57423 0.57954 0.58216 0.58358 Alpha virt. eigenvalues -- 0.59176 0.59924 0.60022 0.60844 0.60934 Alpha virt. eigenvalues -- 0.61631 0.62011 0.62733 0.63294 0.64333 Alpha virt. eigenvalues -- 0.64958 0.65532 0.66180 0.66507 0.66585 Alpha virt. eigenvalues -- 0.66925 0.68210 0.68713 0.69257 0.69853 Alpha virt. eigenvalues -- 0.70701 0.71817 0.72700 0.73038 0.73709 Alpha virt. eigenvalues -- 0.74601 0.74706 0.75440 0.75873 0.76388 Alpha virt. eigenvalues -- 0.76855 0.77227 0.78672 0.79588 0.81031 Alpha virt. eigenvalues -- 0.81508 0.82034 0.82594 0.83258 0.84079 Alpha virt. eigenvalues -- 0.84502 0.84732 0.85035 0.86066 0.86175 Alpha virt. eigenvalues -- 0.86990 0.87467 0.87829 0.88506 0.89057 Alpha virt. eigenvalues -- 0.89740 0.92320 0.93085 0.94448 0.95316 Alpha virt. eigenvalues -- 0.97000 0.97837 1.00288 1.01537 1.01844 Alpha virt. eigenvalues -- 1.05068 1.05640 1.06971 1.07380 1.07773 Alpha virt. eigenvalues -- 1.07926 1.08464 1.08756 1.09400 1.10611 Alpha virt. eigenvalues -- 1.11324 1.11688 1.12122 1.12538 1.13150 Alpha virt. eigenvalues -- 1.13993 1.14650 1.15094 1.15550 1.16255 Alpha virt. eigenvalues -- 1.16575 1.17516 1.17894 1.18371 1.18561 Alpha virt. eigenvalues -- 1.18758 1.19339 1.19728 1.20741 1.21281 Alpha virt. eigenvalues -- 1.21951 1.22340 1.24498 1.25638 1.26702 Alpha virt. eigenvalues -- 1.27038 1.28310 1.28520 1.30608 1.31402 Alpha virt. eigenvalues -- 1.32277 1.32725 1.34141 1.35338 1.36405 Alpha virt. eigenvalues -- 1.37697 1.38670 1.39128 1.41327 1.43550 Alpha virt. eigenvalues -- 1.43968 1.45023 1.45638 1.46145 1.48161 Alpha virt. eigenvalues -- 1.51701 1.54925 1.55406 1.58208 1.58968 Alpha virt. eigenvalues -- 1.60886 1.62442 1.65212 1.66507 1.67103 Alpha virt. eigenvalues -- 1.67673 1.68825 1.69534 1.71102 1.71523 Alpha virt. eigenvalues -- 1.76398 1.77591 1.81244 1.81709 1.82480 Alpha virt. eigenvalues -- 1.82518 1.83386 1.83622 1.84165 1.84710 Alpha virt. eigenvalues -- 1.84980 1.85829 1.86061 1.86686 1.87106 Alpha virt. eigenvalues -- 1.87797 1.87861 1.88372 1.88826 1.89034 Alpha virt. eigenvalues -- 1.89696 1.89837 1.90189 1.91679 1.92004 Alpha virt. eigenvalues -- 1.93950 1.95160 1.95337 1.95691 1.96153 Alpha virt. eigenvalues -- 1.96914 1.97273 1.97943 1.98741 1.99188 Alpha virt. eigenvalues -- 1.99999 2.00591 2.01041 2.01674 2.01790 Alpha virt. eigenvalues -- 2.02624 2.02976 2.04230 2.04896 2.06259 Alpha virt. eigenvalues -- 2.06457 2.06585 2.08315 2.08999 2.10422 Alpha virt. eigenvalues -- 2.10480 2.10606 2.11309 2.12441 2.12690 Alpha virt. eigenvalues -- 2.13072 2.13395 2.13560 2.13734 2.14451 Alpha virt. eigenvalues -- 2.14719 2.14896 2.15281 2.15399 2.15571 Alpha virt. eigenvalues -- 2.16471 2.16548 2.16994 2.17311 2.17346 Alpha virt. eigenvalues -- 2.17698 2.18064 2.18745 2.19197 2.20312 Alpha virt. eigenvalues -- 2.22991 2.25089 2.25434 2.25826 2.26617 Alpha virt. eigenvalues -- 2.27149 2.28263 2.28372 2.31251 2.31386 Alpha virt. eigenvalues -- 2.31843 2.32454 2.33137 2.33158 2.33869 Alpha virt. eigenvalues -- 2.34031 2.34466 2.35185 2.35391 2.36094 Alpha virt. eigenvalues -- 2.36305 2.36757 2.36913 2.37658 2.38042 Alpha virt. eigenvalues -- 2.38255 2.39013 2.39232 2.39453 2.40174 Alpha virt. eigenvalues -- 2.41447 2.42084 2.42685 2.43539 2.45287 Alpha virt. eigenvalues -- 2.45811 2.45948 2.46572 2.47275 2.48039 Alpha virt. eigenvalues -- 2.48573 2.49649 2.50473 2.52187 2.54092 Alpha virt. eigenvalues -- 2.54506 2.55234 2.55899 2.57383 2.60490 Alpha virt. eigenvalues -- 2.60923 2.61287 2.61927 2.66853 2.68288 Alpha virt. eigenvalues -- 2.69759 2.70941 2.70986 2.71716 2.72699 Alpha virt. eigenvalues -- 2.73295 2.73397 2.74205 2.77712 2.78496 Alpha virt. eigenvalues -- 2.78774 2.82480 2.83625 2.84383 2.84967 Alpha virt. eigenvalues -- 2.85238 2.85577 2.86402 2.86527 2.89917 Alpha virt. eigenvalues -- 2.90563 2.91537 2.91780 2.97620 2.97826 Alpha virt. eigenvalues -- 2.98387 2.98487 3.00447 3.00709 3.01674 Alpha virt. eigenvalues -- 3.05818 3.05938 3.06836 3.10303 3.11024 Alpha virt. eigenvalues -- 3.13093 3.13819 3.14211 3.14310 3.14632 Alpha virt. eigenvalues -- 3.15361 3.16202 3.16831 3.21319 3.21687 Alpha virt. eigenvalues -- 3.23076 3.23484 3.25577 3.26617 3.28337 Alpha virt. eigenvalues -- 3.29615 3.31647 3.32278 3.32582 3.35520 Alpha virt. eigenvalues -- 3.36460 3.39697 3.39887 3.39998 3.40069 Alpha virt. eigenvalues -- 3.40725 3.40844 3.42168 3.43553 3.49475 Alpha virt. eigenvalues -- 3.49616 3.49914 3.50233 3.53833 3.59115 Alpha virt. eigenvalues -- 3.59719 3.63085 3.64410 3.64914 3.67920 Alpha virt. eigenvalues -- 3.69493 3.71352 3.71967 3.77179 3.84494 Alpha virt. eigenvalues -- 3.85227 3.85472 3.85944 3.86158 3.86452 Alpha virt. eigenvalues -- 3.86860 3.88602 3.89147 3.91006 3.91930 Alpha virt. eigenvalues -- 3.92182 3.92346 3.93674 3.94814 3.95171 Alpha virt. eigenvalues -- 3.96619 3.96966 3.98835 4.00712 4.01845 Alpha virt. eigenvalues -- 4.02856 4.03547 4.03564 4.07352 4.07628 Alpha virt. eigenvalues -- 4.15784 4.18430 4.19142 4.23698 4.24170 Alpha virt. eigenvalues -- 4.24910 4.30579 4.31918 4.32531 4.32857 Alpha virt. eigenvalues -- 4.35547 4.36052 4.40385 4.40505 4.40799 Alpha virt. eigenvalues -- 4.41205 4.41886 4.47988 4.55114 4.55394 Alpha virt. eigenvalues -- 4.57115 4.57455 4.63683 4.67431 4.67876 Alpha virt. eigenvalues -- 4.68936 4.74028 4.74307 4.75601 4.75964 Alpha virt. eigenvalues -- 4.81148 4.84552 4.85046 4.85671 4.86315 Alpha virt. eigenvalues -- 4.87174 4.90604 4.96258 5.07561 5.07877 Alpha virt. eigenvalues -- 5.11010 5.12014 5.14615 5.22181 5.22541 Alpha virt. eigenvalues -- 5.30055 5.30492 5.31435 5.44452 5.44587 Alpha virt. eigenvalues -- 5.50988 5.53088 5.55273 5.63280 5.63730 Alpha virt. eigenvalues -- 5.64734 5.66054 5.68567 5.86950 5.87122 Alpha virt. eigenvalues -- 5.91525 5.92469 6.25512 6.26251 6.31513 Alpha virt. eigenvalues -- 6.89293 7.80904 7.87078 8.09817 8.10788 Alpha virt. eigenvalues -- 8.13419 8.13795 8.13979 8.14565 8.15281 Alpha virt. eigenvalues -- 8.16073 8.17094 8.17810 8.18429 8.18628 Alpha virt. eigenvalues -- 8.19076 8.19950 8.20535 8.21532 8.22505 Alpha virt. eigenvalues -- 8.22955 8.24135 8.25253 8.25708 8.27506 Alpha virt. eigenvalues -- 8.28765 8.29863 8.29989 8.30284 8.30555 Alpha virt. eigenvalues -- 8.32500 8.32868 8.34528 8.34992 8.35647 Alpha virt. eigenvalues -- 8.36249 8.45800 8.49927 9.43521 9.46768 Alpha virt. eigenvalues -- 9.49174 9.54891 9.55915 9.61127 10.81160 Alpha virt. eigenvalues -- 10.83287 10.84428 10.85922 10.86159 10.86874 Alpha virt. eigenvalues -- 10.87654 10.88652 10.89035 10.90018 10.92370 Alpha virt. eigenvalues -- 10.94272 11.04031 11.08443 11.09563 11.10804 Alpha virt. eigenvalues -- 11.21282 11.23394 11.28077 11.28816 11.44353 Alpha virt. eigenvalues -- 22.49340 22.68667 23.27280 23.28554 23.38262 Alpha virt. eigenvalues -- 23.38489 24.24247 24.95891 24.99786 25.04067 Alpha virt. eigenvalues -- 25.23738 25.30357 25.49575 26.62962 32.22766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.930083 -0.001512 0.279260 0.002190 -0.000275 -0.000056 2 Cl -0.001512 16.777472 -0.011654 0.000000 0.000000 0.000000 3 Cl 0.279260 -0.011654 16.625665 -0.000001 0.000002 -0.000000 4 Cl 0.002190 0.000000 -0.000001 16.515257 0.401963 -0.050286 5 C -0.000275 0.000000 0.000002 0.401963 4.775360 0.854224 6 N -0.000056 0.000000 -0.000000 -0.050286 0.854224 6.301363 7 C 0.000033 -0.000015 0.000001 0.003416 -0.002118 -0.000606 8 C -0.000109 0.000014 -0.000003 -0.004170 0.003158 -0.001784 9 C 0.000028 -0.000181 -0.000055 -0.002088 0.001368 -0.001517 10 C 0.000562 -0.000184 -0.000028 0.002679 -0.002126 -0.000314 11 C 0.000478 -0.005840 0.000065 -0.003009 0.000017 0.000064 12 C -0.000070 0.000088 -0.000001 -0.002360 0.000238 0.000075 13 H 0.000000 0.000000 0.000000 0.000063 -0.000053 -0.000012 14 H -0.000002 0.000000 0.000000 -0.000197 0.000495 0.001118 15 H 0.000067 -0.000003 0.000002 -0.000294 0.000736 0.000775 16 H 0.000358 0.001494 -0.000003 0.000062 -0.000094 -0.000009 17 H 0.000204 0.006033 0.000190 -0.000227 0.000005 0.000001 18 H -0.000003 -0.000004 -0.000000 -0.000172 0.000007 0.000001 19 Al 0.014329 0.481015 0.273386 -0.000011 -0.000002 -0.000000 20 Cl 0.270042 -0.012046 -0.039134 -0.000487 -0.000037 -0.000001 21 Cl -0.000844 -0.014637 -0.014294 0.000000 0.000000 0.000000 22 Cl 0.481583 0.000006 -0.012168 -0.003090 0.003677 -0.000501 23 Cl 0.487889 -0.000005 -0.013323 -0.000012 -0.000006 0.000000 7 8 9 10 11 12 1 Al 0.000033 -0.000109 0.000028 0.000562 0.000478 -0.000070 2 Cl -0.000015 0.000014 -0.000181 -0.000184 -0.005840 0.000088 3 Cl 0.000001 -0.000003 -0.000055 -0.000028 0.000065 -0.000001 4 Cl 0.003416 -0.004170 -0.002088 0.002679 -0.003009 -0.002360 5 C -0.002118 0.003158 0.001368 -0.002126 0.000017 0.000238 6 N -0.000606 -0.001784 -0.001517 -0.000314 0.000064 0.000075 7 C 4.947433 0.441897 -0.046608 -0.037057 -0.041309 0.476110 8 C 0.441897 5.039845 0.420698 -0.028847 -0.046060 -0.033722 9 C -0.046608 0.420698 5.010132 0.428122 -0.033372 -0.029242 10 C -0.037057 -0.028847 0.428122 5.050142 0.410594 -0.036279 11 C -0.041309 -0.046060 -0.033372 0.410594 4.995124 0.483830 12 C 0.476110 -0.033722 -0.029242 -0.036279 0.483830 4.902753 13 H 0.443234 -0.040192 0.007283 -0.002462 0.008724 -0.037986 14 H -0.039893 0.451959 -0.045893 0.009295 -0.003303 0.008329 15 H 0.008589 -0.042429 0.453466 -0.044654 0.009234 -0.003246 16 H -0.001499 0.005250 -0.028551 0.433027 -0.036157 0.005232 17 H 0.004548 -0.000997 0.002875 -0.051977 0.423645 -0.007657 18 H -0.035018 0.006722 -0.002100 0.007356 -0.035389 0.438711 19 Al -0.000027 0.000029 -0.000283 0.000572 -0.000146 0.000255 20 Cl -0.000106 0.000075 -0.000505 -0.000640 -0.001531 0.001068 21 Cl 0.000000 0.000000 -0.000000 -0.000003 0.000018 -0.000000 22 Cl 0.000130 -0.000759 -0.002842 -0.001794 0.000255 -0.000100 23 Cl 0.000000 -0.000000 0.000004 -0.000019 0.000011 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000067 0.000358 0.000204 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001494 0.006033 -0.000004 3 Cl 0.000000 0.000000 0.000002 -0.000003 0.000190 -0.000000 4 Cl 0.000063 -0.000197 -0.000294 0.000062 -0.000227 -0.000172 5 C -0.000053 0.000495 0.000736 -0.000094 0.000005 0.000007 6 N -0.000012 0.001118 0.000775 -0.000009 0.000001 0.000001 7 C 0.443234 -0.039893 0.008589 -0.001499 0.004548 -0.035018 8 C -0.040192 0.451959 -0.042429 0.005250 -0.000997 0.006722 9 C 0.007283 -0.045893 0.453466 -0.028551 0.002875 -0.002100 10 C -0.002462 0.009295 -0.044654 0.433027 -0.051977 0.007356 11 C 0.008724 -0.003303 0.009234 -0.036157 0.423645 -0.035389 12 C -0.037986 0.008329 -0.003246 0.005232 -0.007657 0.438711 13 H 0.488875 -0.004375 -0.000119 0.000038 -0.000208 -0.004045 14 H -0.004375 0.484952 -0.004335 -0.000128 0.000039 -0.000121 15 H -0.000119 -0.004335 0.485544 -0.003787 -0.000074 0.000025 16 H 0.000038 -0.000128 -0.003787 0.490830 -0.004403 -0.000110 17 H -0.000208 0.000039 -0.000074 -0.004403 0.492640 -0.003282 18 H -0.004045 -0.000121 0.000025 -0.000110 -0.003282 0.486067 19 Al 0.000000 0.000000 -0.000014 0.000596 0.000204 -0.000002 20 Cl -0.000001 0.000000 0.000005 -0.001026 -0.000144 0.000007 21 Cl 0.000000 0.000000 0.000000 -0.000013 -0.000041 0.000000 22 Cl 0.000000 -0.000009 0.001764 0.001272 0.000017 -0.000000 23 Cl 0.000000 -0.000000 0.000000 -0.000021 0.000002 -0.000000 19 20 21 22 23 1 Al 0.014329 0.270042 -0.000844 0.481583 0.487889 2 Cl 0.481015 -0.012046 -0.014637 0.000006 -0.000005 3 Cl 0.273386 -0.039134 -0.014294 -0.012168 -0.013323 4 Cl -0.000011 -0.000487 0.000000 -0.003090 -0.000012 5 C -0.000002 -0.000037 0.000000 0.003677 -0.000006 6 N -0.000000 -0.000001 0.000000 -0.000501 0.000000 7 C -0.000027 -0.000106 0.000000 0.000130 0.000000 8 C 0.000029 0.000075 0.000000 -0.000759 -0.000000 9 C -0.000283 -0.000505 -0.000000 -0.002842 0.000004 10 C 0.000572 -0.000640 -0.000003 -0.001794 -0.000019 11 C -0.000146 -0.001531 0.000018 0.000255 0.000011 12 C 0.000255 0.001068 -0.000000 -0.000100 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000009 -0.000000 15 H -0.000014 0.000005 0.000000 0.001764 0.000000 16 H 0.000596 -0.001026 -0.000013 0.001272 -0.000021 17 H 0.000204 -0.000144 -0.000041 0.000017 0.000002 18 H -0.000002 0.000007 0.000000 -0.000000 -0.000000 19 Al 10.927325 0.276135 0.489906 -0.001608 -0.001172 20 Cl 0.276135 16.643091 -0.013978 -0.011949 -0.014300 21 Cl 0.489906 -0.013978 16.774567 -0.000005 -0.000044 22 Cl -0.001608 -0.011949 -0.000005 16.779300 -0.014217 23 Cl -0.001172 -0.014300 -0.000044 -0.014217 16.779375 Mulliken charges: 1 1 Al 0.535764 2 Cl -0.220044 3 Cl -0.087908 4 Cl 0.140774 5 C -0.036540 6 N -0.102534 7 C -0.121137 8 C -0.170576 9 C -0.130737 10 C -0.135962 11 C -0.125944 12 C -0.166025 13 H 0.141236 14 H 0.142069 15 H 0.138746 16 H 0.137642 17 H 0.138607 18 H 0.141351 19 Al 0.539512 20 Cl -0.094538 21 Cl -0.220631 22 Cl -0.218963 23 Cl -0.224162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.535764 2 Cl -0.220044 3 Cl -0.087908 4 Cl 0.140774 5 C -0.036540 6 N -0.102534 7 C 0.020099 8 C -0.028507 9 C 0.008009 10 C 0.001680 11 C 0.012663 12 C -0.024673 19 Al 0.539512 20 Cl -0.094538 21 Cl -0.220631 22 Cl -0.218963 23 Cl -0.224162 Electronic spatial extent (au): = 9383.8993 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0681 Y= 2.1417 Z= 2.0694 Tot= 3.6258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8881 YY= -177.1455 ZZ= -151.8450 XY= -12.1134 XZ= -15.7499 YZ= 1.9081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5953 YY= -6.8526 ZZ= 18.4479 XY= -12.1134 XZ= -15.7499 YZ= 1.9081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 73.1846 YYY= 5.0979 ZZZ= 10.9574 XYY= 30.9542 XXY= 61.9620 XXZ= 13.7466 XZZ= 5.6388 YZZ= -5.7121 YYZ= 26.4342 XYZ= 3.9197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8416.5829 YYYY= -3771.2099 ZZZZ= -1088.5847 XXXY= -414.0552 XXXZ= -256.6669 YYYX= -30.9505 YYYZ= 41.4669 ZZZX= -52.0623 ZZZY= 9.0356 XXYY= -2160.9211 XXZZ= -1449.8905 YYZZ= -773.8633 XXYZ= -9.4340 YYXZ= -99.7130 ZZXY= 9.1139 N-N= 2.433699821709D+03 E-N=-1.443973269658D+04 KE= 4.024822321759D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25530 LenP2D= 56083. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000159368 0.001459032 0.001249516 2 17 0.000589246 -0.000723912 -0.000227966 3 17 -0.000598719 -0.000067205 -0.001259883 4 17 0.002593087 0.000772241 -0.000017241 5 6 0.009790756 0.004109394 -0.004206314 6 7 -0.012614354 -0.004803595 0.005098201 7 6 -0.002332155 -0.000561739 -0.000075017 8 6 0.000100018 0.000813445 -0.000600958 9 6 -0.001575436 -0.000874837 0.000142298 10 6 0.002227616 0.000498425 0.000009336 11 6 0.000006399 -0.001073223 0.000707672 12 6 0.001411618 0.000905594 -0.000319448 13 1 -0.000757251 0.000309477 -0.000478327 14 1 -0.001843896 -0.000055017 -0.000424731 15 1 -0.000146673 0.000079365 -0.000198662 16 1 0.000765513 -0.000387588 0.000241717 17 1 0.001927554 -0.000008477 0.000407738 18 1 0.000070172 -0.000184560 0.000187826 19 13 0.000110887 0.000134776 -0.000443413 20 17 -0.000182911 -0.000234412 0.000126539 21 17 -0.001149181 0.000088168 0.000762122 22 17 0.001231440 0.000282672 -0.000407982 23 17 0.000216901 -0.000478022 -0.000273023 ------------------------------------------------------------------- Cartesian Forces: Max 0.012614354 RMS 0.002365295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 75 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 71 73 72 75 74 ITU= 0 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 0 ITU= 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 1 ITU= -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 0 ITU= -1 0 0 0 1 0 0 0 -1 0 Eigenvalues --- -0.00052 0.00095 0.00110 0.00188 0.00262 Eigenvalues --- 0.00292 0.00318 0.00381 0.00637 0.00981 Eigenvalues --- 0.01360 0.01587 0.01593 0.02201 0.02435 Eigenvalues --- 0.03084 0.03251 0.03403 0.03629 0.04587 Eigenvalues --- 0.05654 0.06324 0.06715 0.06796 0.06810 Eigenvalues --- 0.07051 0.07088 0.07105 0.07700 0.09469 Eigenvalues --- 0.09547 0.09568 0.10689 0.11443 0.12699 Eigenvalues --- 0.12760 0.16793 0.18244 0.20423 0.26926 Eigenvalues --- 0.28162 0.29748 0.29762 0.31064 0.33993 Eigenvalues --- 0.42361 0.43384 0.43557 0.58949 0.60744 Eigenvalues --- 0.63999 0.66130 0.67257 0.67299 0.76458 Eigenvalues --- 0.99188 1.07742 1.21590 1.21696 1.46730 Eigenvalues --- 1.57569 1.57613 2.94527 RFO step: Lambda=-6.78167810D-04 EMin=-5.22420873D-04 Quartic linear search produced a step of -0.87802. Maximum step size ( 0.341) exceeded in Quadratic search. -- Step size scaled by 0.399 B after Tr= 0.001319 0.003925 -0.006646 Rot= 0.999998 -0.001350 0.000963 0.000574 Ang= -0.20 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.72805 0.00016 0.01408 0.02234 0.04585 -3.68220 Y1 5.46414 0.00146 0.00491 0.00236 0.01797 5.48211 Z1 -0.94468 0.00125 -0.01258 0.01132 -0.00023 -0.94491 X2 -6.84138 0.00059 -0.03883 0.02663 -0.00810 -6.84948 Y2 -2.63260 -0.00072 -0.00445 0.03843 0.05386 -2.57874 Z2 -2.96837 -0.00023 0.05613 -0.07130 -0.04200 -3.01037 X3 -6.05820 -0.00060 0.00632 -0.02073 -0.00034 -6.05853 Y3 3.98115 -0.00007 -0.00242 0.06541 0.08523 4.06639 Z3 -4.19231 -0.00126 -0.01002 -0.00187 -0.01928 -4.21159 X4 2.48830 0.00259 -0.01446 -0.02890 -0.04745 2.44085 Y4 2.27759 0.00077 0.00373 -0.04349 -0.04983 2.22776 Z4 4.12891 -0.00002 0.03980 -0.03282 0.01107 4.13997 X5 5.15554 0.00979 0.00121 -0.05617 -0.05567 5.09987 Y5 3.25448 0.00411 -0.01645 0.03905 0.01256 3.26704 Z5 2.97200 -0.00421 0.05636 -0.03351 0.03485 3.00685 X6 7.05622 -0.01261 0.01413 -0.07691 -0.06114 6.99508 Y6 3.96583 -0.00480 -0.05016 0.10932 0.04904 4.01486 Z6 2.16252 0.00510 0.08920 -0.03732 0.06954 2.23206 X7 4.04250 -0.00233 0.01964 0.03238 0.04503 4.08753 Y7 -4.29322 -0.00056 0.03084 0.00453 0.02980 -4.26342 Z7 1.77573 -0.00008 -0.00410 0.00770 -0.00668 1.76904 X8 5.17736 0.00010 -0.00617 -0.00203 -0.00998 5.16738 Y8 -2.64081 0.00081 0.04477 0.00769 0.05027 -2.59054 Z8 0.08336 -0.00060 -0.00901 -0.01109 -0.02380 0.05956 X9 3.70358 -0.00158 -0.02194 -0.03180 -0.05076 3.65282 Y9 -1.30287 -0.00087 0.00937 -0.01892 -0.00537 -1.30824 Z9 -1.63119 0.00014 -0.02181 0.00574 -0.01923 -1.65042 X10 1.09386 0.00223 -0.01315 -0.02707 -0.03769 1.05617 Y10 -1.62481 0.00050 -0.03830 -0.04781 -0.07894 -1.70375 Z10 -1.66120 0.00001 -0.02855 0.04401 0.00623 -1.65497 X11 -0.04022 0.00001 0.01235 0.00931 0.01897 -0.02126 Y11 -3.27966 -0.00107 -0.05224 -0.05295 -0.10141 -3.38108 Z11 0.02780 0.00071 -0.02366 0.06263 0.02315 0.05095 X12 1.43251 0.00141 0.02848 0.03769 0.05871 1.49122 Y12 -4.61397 0.00091 -0.01676 -0.02505 -0.04439 -4.65836 Z12 1.74552 -0.00032 -0.01057 0.04566 0.01874 1.76426 X13 5.18986 -0.00076 0.03275 0.05379 0.07583 5.26569 Y13 -5.32906 0.00031 0.05760 0.02608 0.07313 -5.25593 Z13 3.11809 -0.00048 0.00584 -0.00542 -0.01026 3.10783 X14 7.21066 -0.00184 -0.01345 -0.00552 -0.02041 7.19025 Y14 -2.38243 -0.00006 0.08187 0.03037 0.10771 -2.27472 Z14 0.11461 -0.00042 -0.00373 -0.04076 -0.04343 0.07118 X15 4.58854 -0.00015 -0.04216 -0.06073 -0.09586 4.49268 Y15 -0.00108 0.00008 0.01975 -0.01326 0.01326 0.01218 Z15 -2.93623 -0.00020 -0.02596 -0.00804 -0.03198 -2.96821 X16 -0.05774 0.00077 -0.02545 -0.05248 -0.07170 -0.12944 Y16 -0.57591 -0.00039 -0.06680 -0.06452 -0.11922 -0.69513 Z16 -2.98982 0.00024 -0.03965 0.05926 0.01082 -2.97900 X17 -2.07454 0.00193 0.01904 0.01347 0.02947 -2.04507 Y17 -3.53038 -0.00001 -0.08939 -0.07464 -0.15791 -3.68829 Z17 0.00032 0.00041 -0.02831 0.09298 0.04412 0.04444 X18 0.54539 0.00007 0.04903 0.06515 0.10267 0.64806 Y18 -5.90007 -0.00018 -0.02837 -0.02777 -0.06137 -5.96144 Z18 3.06417 0.00019 -0.00635 0.06038 0.03255 3.09671 X19 -7.58386 0.00011 -0.02458 -0.00192 -0.02096 -7.60482 Y19 0.96642 0.00013 0.02265 0.01835 0.05794 1.02436 Z19 -1.56034 -0.00044 0.01507 -0.03226 -0.03575 -1.59609 X20 -4.78368 -0.00018 -0.02567 -0.00532 -0.03008 -4.81376 Y20 2.08961 -0.00023 0.03420 -0.00915 0.03053 2.12014 Z20 1.47178 0.00013 0.01620 -0.01474 -0.00874 1.46303 X21 -11.24074 -0.00115 -0.02758 -0.01528 -0.03839 -11.27913 Y21 1.93685 0.00009 0.06009 -0.02444 0.05377 1.99062 Z21 -0.46938 0.00076 0.00121 0.01777 -0.00404 -0.47342 X22 0.09364 0.00123 0.02002 0.02000 0.05106 0.14470 Y22 5.44742 0.00028 -0.04369 -0.04734 -0.08225 5.36517 Z22 -1.87742 -0.00041 0.00942 0.00527 0.02278 -1.85464 X23 -5.36953 0.00022 0.03639 0.07417 0.12094 -5.24859 Y23 8.72338 -0.00048 0.03926 0.01786 0.06563 8.78901 Z23 0.56615 -0.00027 -0.06493 0.02957 -0.02841 0.53774 Item Value Threshold Converged? Maximum Force 0.012614 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.157909 0.001800 NO RMS Displacement 0.054898 0.001200 NO Predicted change in Energy=-2.019966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.948537 2.901008 -0.500025 2 17 0 -3.624590 -1.364610 -1.593021 3 17 0 -3.206039 2.151840 -2.228677 4 17 0 1.291642 1.178882 2.190778 5 6 0 2.698734 1.728841 1.591156 6 7 0 3.701635 2.124575 1.181155 7 6 0 2.163027 -2.256107 0.936138 8 6 0 2.734460 -1.370855 0.031518 9 6 0 1.932988 -0.692290 -0.873362 10 6 0 0.558899 -0.901586 -0.875773 11 6 0 -0.011248 -1.789188 0.026961 12 6 0 0.789121 -2.465098 0.933605 13 1 0 2.786483 -2.781320 1.644594 14 1 0 3.804918 -1.203731 0.037666 15 1 0 2.377425 0.006448 -1.570709 16 1 0 -0.068499 -0.367848 -1.576420 17 1 0 -1.082206 -1.951760 0.023517 18 1 0 0.342938 -3.154656 1.638710 19 13 0 -4.024299 0.542070 -0.844615 20 17 0 -2.547331 1.121930 0.774203 21 17 0 -5.968659 1.053390 -0.250524 22 17 0 0.076572 2.839126 -0.981434 23 17 0 -2.777433 4.650944 0.284559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.711612 0.000000 3 Cl 2.265128 3.597869 0.000000 4 Cl 4.550263 6.704910 6.380232 0.000000 5 C 5.229162 7.726115 7.045310 1.625395 0.000000 6 N 5.945894 8.575782 7.703483 2.778802 1.153480 7 C 6.750063 6.378708 7.633670 3.759332 4.073800 8 C 6.360960 6.563283 7.266869 3.639408 3.470140 9 C 5.302585 5.644165 6.027898 3.647131 3.538657 10 C 4.570355 4.269709 5.032745 3.777432 4.193302 11 C 5.101837 3.982568 5.552143 3.897315 4.708210 12 C 6.192347 5.203437 6.875859 3.887364 4.654903 13 H 7.701212 7.320592 8.674596 4.268029 4.511332 14 H 7.088034 7.608062 8.096275 4.077902 3.498136 15 H 5.314018 6.156661 6.017532 4.086846 3.614868 16 H 3.921554 3.693182 4.076570 4.293499 4.699704 17 H 4.957216 3.069472 5.140290 4.486992 5.504528 18 H 6.818806 5.421220 7.463968 4.470388 5.422231 19 Al 3.161032 2.086937 2.275201 6.154540 7.248488 20 Cl 2.268773 3.598210 3.242206 4.092388 5.343870 21 Cl 4.431402 3.625422 3.570960 7.660788 8.886603 22 Cl 2.082463 5.634185 3.578200 3.780970 3.837536 23 Cl 2.089238 6.358449 3.570096 5.678579 6.343050 6 7 8 9 10 6 N 0.000000 7 C 4.649486 0.000000 8 C 3.804619 1.388720 0.000000 9 C 3.909460 2.402651 1.386224 0.000000 10 C 4.823421 2.773260 2.403425 1.389940 0.000000 11 C 5.516811 2.402517 2.777397 2.407037 1.388465 12 C 5.441426 1.389713 2.407379 2.777843 2.402378 13 H 5.011994 1.080026 2.143392 3.381213 3.853281 14 H 3.520775 2.147219 1.083443 2.143750 3.385602 15 H 3.716551 3.383696 2.142795 1.082613 2.148138 16 H 5.294365 3.854630 3.383499 2.146044 1.081393 17 H 6.390757 3.384825 3.860629 3.388518 2.145883 18 H 6.273794 2.147958 3.388863 3.860313 3.383133 19 Al 8.142366 7.020247 7.078680 6.083892 4.805291 20 Cl 6.341962 5.798692 5.887519 5.106773 4.057796 21 Cl 9.834212 8.859190 9.038849 8.116117 6.842652 22 Cl 4.281174 5.830246 5.080786 3.991098 3.773160 23 Cl 7.011757 8.517044 8.167439 7.216578 6.580887 11 12 13 14 15 11 C 0.000000 12 C 1.385441 0.000000 13 H 3.380586 2.143585 0.000000 14 H 3.860829 3.389511 2.471480 0.000000 15 H 3.388601 3.860419 4.275178 2.467618 0.000000 16 H 2.143436 3.381449 4.934643 4.278706 2.474403 17 H 1.083232 2.143278 4.275841 4.944060 4.283127 18 H 2.141888 1.082471 2.471908 4.284245 4.942883 19 Al 4.722180 5.947616 7.976706 8.069874 6.464996 20 Cl 3.932518 4.901438 6.666522 6.804576 5.567417 21 Cl 6.606663 7.710351 9.744177 10.034961 8.514463 22 Cl 4.737707 5.684180 6.769716 5.593194 3.696652 23 Cl 7.013803 7.986214 9.383251 8.812804 7.182334 16 17 18 19 20 16 H 0.000000 17 H 2.469044 0.000000 18 H 4.274651 2.467153 0.000000 19 Al 4.124542 3.953322 6.237423 0.000000 20 Cl 3.726859 3.486789 5.233567 2.266769 0.000000 21 Cl 6.212070 5.743122 7.817488 2.096408 3.572149 22 Cl 3.264925 5.030436 6.546872 4.702376 3.593869 23 Cl 5.999153 6.821850 8.514566 4.439883 3.570243 21 22 23 21 Cl 0.000000 22 Cl 6.345700 0.000000 23 Cl 4.838660 3.609815 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.148133 -1.633580 -0.354285 2 17 0 1.922619 3.010199 -0.540781 3 17 0 2.552973 -0.369120 -1.602631 4 17 0 -2.960409 -1.093770 1.525446 5 6 0 -4.003435 -1.832051 0.520983 6 7 0 -4.750037 -2.364609 -0.178649 7 6 0 -4.334167 2.227099 0.422180 8 6 0 -4.436780 1.393315 -0.683631 9 6 0 -3.301108 1.053983 -1.402462 10 6 0 -2.061848 1.551544 -1.016974 11 6 0 -1.960579 2.387613 0.086913 12 6 0 -3.094975 2.724346 0.807472 13 1 0 -5.218021 2.487804 0.985466 14 1 0 -5.402201 1.001099 -0.980240 15 1 0 -3.379853 0.394664 -2.257534 16 1 0 -1.174027 1.282240 -1.572545 17 1 0 -0.994199 2.775123 0.385806 18 1 0 -3.014149 3.373971 1.669561 19 13 0 2.593964 1.140628 0.098992 20 17 0 0.966990 0.009449 1.199733 21 17 0 4.406369 0.972383 1.139093 22 17 0 -0.655263 -1.933619 -1.351478 23 17 0 2.175119 -3.265483 0.450145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2724846 0.1410159 0.1098801 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2431.0015642648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2430.9825100858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25518 LenP2D= 56048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.53D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001701 0.000347 -0.000635 Ang= 0.21 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000168 0.000104 -0.000024 Ang= -0.02 deg. 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. Inv3: Mode=1 IEnd= 22016043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2703 1784. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2683 1864. Error on total polarization charges = 0.01978 SCF Done: E(RwB97XD) = -4031.90803597 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77341-101.74669-101.74554-101.69429-101.69302 Alpha occ. eigenvalues -- -101.69187-101.69174 -56.26820 -56.26626 -14.46125 Alpha occ. eigenvalues -- -10.39051 -10.29033 -10.29008 -10.28995 -10.28948 Alpha occ. eigenvalues -- -10.28933 -10.28896 -9.65710 -9.63418 -9.63305 Alpha occ. eigenvalues -- -9.58168 -9.58050 -9.57919 -9.57918 -7.40480 Alpha occ. eigenvalues -- -7.39431 -7.39427 -7.37604 -7.37544 -7.37489 Alpha occ. eigenvalues -- -7.37432 -7.37261 -7.37147 -7.32472 -7.32354 Alpha occ. eigenvalues -- -7.32225 -7.32221 -7.32103 -7.32087 -7.31987 Alpha occ. eigenvalues -- -7.31969 -7.31853 -7.31853 -7.31841 -7.31840 Alpha occ. eigenvalues -- -4.33473 -4.33310 -2.87550 -2.87421 -2.87385 Alpha occ. eigenvalues -- -2.87256 -2.87249 -2.87087 -1.06349 -1.00364 Alpha occ. eigenvalues -- -0.99073 -0.96627 -0.96287 -0.92769 -0.92442 Alpha occ. eigenvalues -- -0.91648 -0.91617 -0.85061 -0.84938 -0.70049 Alpha occ. eigenvalues -- -0.69942 -0.66025 -0.61951 -0.58261 -0.58226 Alpha occ. eigenvalues -- -0.54991 -0.53851 -0.53119 -0.52943 -0.52621 Alpha occ. eigenvalues -- -0.51259 -0.51010 -0.50732 -0.50587 -0.48929 Alpha occ. eigenvalues -- -0.48413 -0.47871 -0.47510 -0.46903 -0.46403 Alpha occ. eigenvalues -- -0.45284 -0.43569 -0.43544 -0.43129 -0.42744 Alpha occ. eigenvalues -- -0.42667 -0.42344 -0.42304 -0.41695 -0.41566 Alpha occ. eigenvalues -- -0.41452 -0.41362 -0.41157 -0.33774 -0.33629 Alpha virt. eigenvalues -- 0.03729 0.05022 0.05030 0.05491 0.06071 Alpha virt. eigenvalues -- 0.07145 0.08062 0.08233 0.09207 0.09978 Alpha virt. eigenvalues -- 0.10125 0.11849 0.12611 0.12895 0.14129 Alpha virt. eigenvalues -- 0.16063 0.16191 0.16608 0.17392 0.17926 Alpha virt. eigenvalues -- 0.18179 0.19079 0.19286 0.19927 0.20029 Alpha virt. eigenvalues -- 0.20921 0.21830 0.22132 0.22708 0.24303 Alpha virt. eigenvalues -- 0.24559 0.25104 0.25835 0.26096 0.26996 Alpha virt. eigenvalues -- 0.27481 0.28250 0.28881 0.28909 0.29245 Alpha virt. eigenvalues -- 0.29545 0.30118 0.30605 0.30844 0.31127 Alpha virt. eigenvalues -- 0.31438 0.32114 0.32932 0.33583 0.33902 Alpha virt. eigenvalues -- 0.34518 0.35125 0.35603 0.36490 0.36935 Alpha virt. eigenvalues -- 0.37333 0.38655 0.38959 0.39240 0.40130 Alpha virt. eigenvalues -- 0.40353 0.40961 0.41213 0.41349 0.41592 Alpha virt. eigenvalues -- 0.41819 0.42340 0.42755 0.43633 0.43950 Alpha virt. eigenvalues -- 0.44703 0.44834 0.46460 0.46825 0.47320 Alpha virt. eigenvalues -- 0.47556 0.48003 0.48193 0.49268 0.49919 Alpha virt. eigenvalues -- 0.50170 0.50594 0.51664 0.51917 0.51986 Alpha virt. eigenvalues -- 0.52313 0.52615 0.52805 0.53540 0.54120 Alpha virt. eigenvalues -- 0.54817 0.54983 0.55538 0.56098 0.56315 Alpha virt. eigenvalues -- 0.56828 0.57298 0.57822 0.58285 0.58329 Alpha virt. eigenvalues -- 0.59205 0.59838 0.59958 0.60673 0.60848 Alpha virt. eigenvalues -- 0.61725 0.62024 0.62541 0.63308 0.64246 Alpha virt. eigenvalues -- 0.65029 0.65522 0.66065 0.66351 0.66486 Alpha virt. eigenvalues -- 0.66776 0.67953 0.68508 0.69178 0.69787 Alpha virt. eigenvalues -- 0.70601 0.71846 0.72522 0.72886 0.73589 Alpha virt. eigenvalues -- 0.74535 0.74912 0.75485 0.75808 0.76538 Alpha virt. eigenvalues -- 0.77000 0.77279 0.78857 0.79435 0.81011 Alpha virt. eigenvalues -- 0.81377 0.82002 0.82577 0.83177 0.84039 Alpha virt. eigenvalues -- 0.84471 0.84666 0.84940 0.85749 0.86186 Alpha virt. eigenvalues -- 0.87084 0.87365 0.87674 0.88490 0.89138 Alpha virt. eigenvalues -- 0.89776 0.92299 0.92959 0.94398 0.95302 Alpha virt. eigenvalues -- 0.96967 0.97896 1.00067 1.01435 1.01552 Alpha virt. eigenvalues -- 1.05035 1.05558 1.06887 1.07382 1.07493 Alpha virt. eigenvalues -- 1.07910 1.08448 1.08720 1.09436 1.10461 Alpha virt. eigenvalues -- 1.11103 1.11551 1.11917 1.12624 1.13087 Alpha virt. eigenvalues -- 1.13857 1.14456 1.14924 1.15435 1.16143 Alpha virt. eigenvalues -- 1.16421 1.17526 1.17862 1.18135 1.18592 Alpha virt. eigenvalues -- 1.18737 1.19424 1.19739 1.20528 1.21046 Alpha virt. eigenvalues -- 1.22127 1.22418 1.24500 1.25660 1.26641 Alpha virt. eigenvalues -- 1.26884 1.28310 1.28522 1.30294 1.31553 Alpha virt. eigenvalues -- 1.32369 1.32684 1.33881 1.35363 1.36417 Alpha virt. eigenvalues -- 1.37828 1.38744 1.39307 1.41358 1.43682 Alpha virt. eigenvalues -- 1.44099 1.45036 1.45778 1.46223 1.48271 Alpha virt. eigenvalues -- 1.51712 1.54987 1.55541 1.58251 1.58943 Alpha virt. eigenvalues -- 1.60857 1.62524 1.65266 1.66641 1.66978 Alpha virt. eigenvalues -- 1.67499 1.68362 1.69528 1.71111 1.71596 Alpha virt. eigenvalues -- 1.76463 1.77563 1.81211 1.81707 1.82430 Alpha virt. eigenvalues -- 1.82533 1.83313 1.83756 1.84267 1.84831 Alpha virt. eigenvalues -- 1.85130 1.85996 1.86166 1.86641 1.87264 Alpha virt. eigenvalues -- 1.87702 1.87954 1.88301 1.88841 1.89006 Alpha virt. eigenvalues -- 1.89465 1.89815 1.90261 1.91725 1.91986 Alpha virt. eigenvalues -- 1.93976 1.95113 1.95168 1.95647 1.96182 Alpha virt. eigenvalues -- 1.96901 1.97188 1.98030 1.98635 1.99145 Alpha virt. eigenvalues -- 1.99977 2.00413 2.00925 2.01563 2.01728 Alpha virt. eigenvalues -- 2.02522 2.02767 2.04071 2.04844 2.06199 Alpha virt. eigenvalues -- 2.06279 2.06786 2.08266 2.08945 2.10386 Alpha virt. eigenvalues -- 2.10485 2.10645 2.11338 2.12536 2.12705 Alpha virt. eigenvalues -- 2.13121 2.13377 2.13561 2.13799 2.14304 Alpha virt. eigenvalues -- 2.14734 2.14935 2.15263 2.15391 2.15579 Alpha virt. eigenvalues -- 2.16466 2.16536 2.16988 2.17283 2.17335 Alpha virt. eigenvalues -- 2.17721 2.17954 2.18793 2.19037 2.20287 Alpha virt. eigenvalues -- 2.23009 2.24990 2.25266 2.25744 2.26367 Alpha virt. eigenvalues -- 2.26970 2.28026 2.28300 2.31237 2.31435 Alpha virt. eigenvalues -- 2.31723 2.32472 2.32937 2.33231 2.33796 Alpha virt. eigenvalues -- 2.34064 2.34587 2.35163 2.35466 2.36232 Alpha virt. eigenvalues -- 2.36344 2.36633 2.37040 2.37757 2.37969 Alpha virt. eigenvalues -- 2.38128 2.38847 2.39231 2.39318 2.40098 Alpha virt. eigenvalues -- 2.41293 2.41935 2.42448 2.43507 2.45252 Alpha virt. eigenvalues -- 2.45325 2.46113 2.46752 2.47352 2.47939 Alpha virt. eigenvalues -- 2.48787 2.49383 2.50228 2.52274 2.53515 Alpha virt. eigenvalues -- 2.54158 2.54957 2.55573 2.56951 2.60261 Alpha virt. eigenvalues -- 2.60521 2.61152 2.61827 2.66856 2.67910 Alpha virt. eigenvalues -- 2.69247 2.70948 2.71130 2.71630 2.72444 Alpha virt. eigenvalues -- 2.72912 2.73229 2.74012 2.77640 2.78523 Alpha virt. eigenvalues -- 2.78809 2.81678 2.83762 2.84352 2.84847 Alpha virt. eigenvalues -- 2.85045 2.85231 2.85910 2.86249 2.89860 Alpha virt. eigenvalues -- 2.90713 2.91372 2.92023 2.96875 2.97753 Alpha virt. eigenvalues -- 2.98274 2.98393 3.00344 3.00740 3.01743 Alpha virt. eigenvalues -- 3.05896 3.05978 3.06695 3.10086 3.11166 Alpha virt. eigenvalues -- 3.13359 3.13960 3.14257 3.14551 3.14946 Alpha virt. eigenvalues -- 3.15442 3.16118 3.17097 3.21213 3.21598 Alpha virt. eigenvalues -- 3.23150 3.23598 3.25653 3.26852 3.28421 Alpha virt. eigenvalues -- 3.29721 3.31634 3.31868 3.32491 3.34978 Alpha virt. eigenvalues -- 3.36202 3.39613 3.39910 3.40008 3.40143 Alpha virt. eigenvalues -- 3.40569 3.40772 3.42219 3.43645 3.49475 Alpha virt. eigenvalues -- 3.49768 3.50014 3.50222 3.53989 3.59404 Alpha virt. eigenvalues -- 3.59847 3.63445 3.64542 3.65183 3.68206 Alpha virt. eigenvalues -- 3.69698 3.71310 3.71965 3.77376 3.84819 Alpha virt. eigenvalues -- 3.85566 3.85703 3.86171 3.86655 3.86828 Alpha virt. eigenvalues -- 3.86983 3.88848 3.89555 3.90798 3.91653 Alpha virt. eigenvalues -- 3.91792 3.92332 3.93425 3.94623 3.95020 Alpha virt. eigenvalues -- 3.96929 3.97249 3.98369 3.99680 4.01784 Alpha virt. eigenvalues -- 4.02815 4.03607 4.03624 4.07639 4.07940 Alpha virt. eigenvalues -- 4.15988 4.18764 4.19227 4.23964 4.24264 Alpha virt. eigenvalues -- 4.25340 4.30726 4.32256 4.32590 4.33199 Alpha virt. eigenvalues -- 4.36111 4.36386 4.40503 4.40991 4.41134 Alpha virt. eigenvalues -- 4.41508 4.42086 4.48621 4.55319 4.55625 Alpha virt. eigenvalues -- 4.57546 4.57901 4.64002 4.67611 4.68019 Alpha virt. eigenvalues -- 4.69146 4.74371 4.74548 4.75548 4.76534 Alpha virt. eigenvalues -- 4.81236 4.84898 4.85634 4.86087 4.86680 Alpha virt. eigenvalues -- 4.87453 4.91239 4.96884 5.07922 5.08425 Alpha virt. eigenvalues -- 5.11071 5.12081 5.15132 5.22718 5.23027 Alpha virt. eigenvalues -- 5.30459 5.31253 5.31382 5.44820 5.45451 Alpha virt. eigenvalues -- 5.51316 5.53851 5.55817 5.63836 5.64090 Alpha virt. eigenvalues -- 5.65264 5.66507 5.68444 5.87627 5.87993 Alpha virt. eigenvalues -- 5.92070 5.93476 6.26574 6.27124 6.32060 Alpha virt. eigenvalues -- 6.90044 7.79370 7.85808 8.09908 8.10922 Alpha virt. eigenvalues -- 8.13383 8.13692 8.13898 8.14548 8.15332 Alpha virt. eigenvalues -- 8.16000 8.16988 8.17852 8.18392 8.18558 Alpha virt. eigenvalues -- 8.18900 8.19857 8.20383 8.21436 8.22274 Alpha virt. eigenvalues -- 8.22873 8.23912 8.25077 8.25727 8.27333 Alpha virt. eigenvalues -- 8.28708 8.29719 8.29835 8.30250 8.30352 Alpha virt. eigenvalues -- 8.32405 8.32887 8.34431 8.34830 8.35495 Alpha virt. eigenvalues -- 8.36245 8.45799 8.49601 9.43386 9.46641 Alpha virt. eigenvalues -- 9.48989 9.54427 9.55833 9.60658 10.81031 Alpha virt. eigenvalues -- 10.83268 10.84308 10.85910 10.86249 10.86803 Alpha virt. eigenvalues -- 10.87608 10.88485 10.88865 10.90169 10.92364 Alpha virt. eigenvalues -- 10.94386 11.03541 11.08117 11.09154 11.10177 Alpha virt. eigenvalues -- 11.20806 11.23061 11.27444 11.28734 11.44280 Alpha virt. eigenvalues -- 22.49519 22.68632 23.28741 23.29371 23.39609 Alpha virt. eigenvalues -- 23.39895 24.26035 24.95358 24.99392 25.03984 Alpha virt. eigenvalues -- 25.23217 25.29786 25.48723 26.61322 32.23151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929446 -0.001505 0.276292 0.002318 -0.000294 -0.000059 2 Cl -0.001505 16.778779 -0.011402 0.000000 0.000000 0.000000 3 Cl 0.276292 -0.011402 16.635456 -0.000001 0.000002 -0.000000 4 Cl 0.002318 0.000000 -0.000001 16.517277 0.400822 -0.050102 5 C -0.000294 0.000000 0.000002 0.400822 4.780377 0.855443 6 N -0.000059 0.000000 -0.000000 -0.050102 0.855443 6.294249 7 C 0.000032 -0.000018 0.000001 0.003642 -0.001965 -0.000608 8 C -0.000108 0.000014 -0.000003 -0.004783 0.003038 -0.001773 9 C 0.000041 -0.000186 -0.000057 -0.001316 0.001262 -0.001354 10 C 0.000431 -0.000480 -0.000016 0.001923 -0.002112 -0.000238 11 C 0.000452 -0.005028 0.000060 -0.002463 0.000106 0.000057 12 C -0.000065 0.000079 -0.000002 -0.002755 0.000157 0.000070 13 H 0.000000 0.000000 0.000000 0.000081 -0.000045 -0.000012 14 H -0.000002 0.000000 0.000000 -0.000206 0.000462 0.001138 15 H 0.000066 -0.000003 0.000002 -0.000295 0.000743 0.000670 16 H 0.000317 0.001705 0.000049 0.000040 -0.000090 -0.000008 17 H 0.000147 0.005752 0.000132 -0.000201 0.000005 0.000001 18 H -0.000003 -0.000004 -0.000000 -0.000181 0.000007 0.000001 19 Al 0.014329 0.479534 0.271775 -0.000018 -0.000001 -0.000000 20 Cl 0.269869 -0.012148 -0.038429 -0.000498 -0.000034 -0.000001 21 Cl -0.000789 -0.014164 -0.013593 0.000000 0.000000 0.000000 22 Cl 0.481119 0.000006 -0.011748 -0.003447 0.004004 -0.000600 23 Cl 0.488161 -0.000005 -0.013519 -0.000012 -0.000007 0.000000 7 8 9 10 11 12 1 Al 0.000032 -0.000108 0.000041 0.000431 0.000452 -0.000065 2 Cl -0.000018 0.000014 -0.000186 -0.000480 -0.005028 0.000079 3 Cl 0.000001 -0.000003 -0.000057 -0.000016 0.000060 -0.000002 4 Cl 0.003642 -0.004783 -0.001316 0.001923 -0.002463 -0.002755 5 C -0.001965 0.003038 0.001262 -0.002112 0.000106 0.000157 6 N -0.000608 -0.001773 -0.001354 -0.000238 0.000057 0.000070 7 C 4.951921 0.439900 -0.046395 -0.038618 -0.041627 0.474569 8 C 0.439900 5.044931 0.420471 -0.028742 -0.045687 -0.033664 9 C -0.046395 0.420471 5.006990 0.426826 -0.031468 -0.028562 10 C -0.038618 -0.028742 0.426826 5.047407 0.412230 -0.035339 11 C -0.041627 -0.045687 -0.031468 0.412230 4.987455 0.483515 12 C 0.474569 -0.033664 -0.028562 -0.035339 0.483515 4.902561 13 H 0.444124 -0.040010 0.007238 -0.002457 0.008664 -0.038082 14 H -0.039706 0.452464 -0.046106 0.009350 -0.003300 0.008199 15 H 0.008553 -0.041694 0.453381 -0.045158 0.009133 -0.003212 16 H -0.001585 0.005519 -0.029521 0.434015 -0.036593 0.005402 17 H 0.005024 -0.001220 0.003557 -0.050279 0.425514 -0.010397 18 H -0.035164 0.006709 -0.002139 0.007420 -0.035700 0.439072 19 Al -0.000027 0.000026 -0.000251 0.000633 -0.000094 0.000208 20 Cl -0.000083 0.000052 -0.000334 -0.000292 -0.001423 0.000670 21 Cl 0.000000 0.000000 -0.000000 -0.000002 0.000013 -0.000000 22 Cl 0.000161 -0.000966 -0.002999 -0.001900 0.000415 -0.000107 23 Cl 0.000000 -0.000000 0.000004 -0.000018 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000066 0.000317 0.000147 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001705 0.005752 -0.000004 3 Cl 0.000000 0.000000 0.000002 0.000049 0.000132 -0.000000 4 Cl 0.000081 -0.000206 -0.000295 0.000040 -0.000201 -0.000181 5 C -0.000045 0.000462 0.000743 -0.000090 0.000005 0.000007 6 N -0.000012 0.001138 0.000670 -0.000008 0.000001 0.000001 7 C 0.444124 -0.039706 0.008553 -0.001585 0.005024 -0.035164 8 C -0.040010 0.452464 -0.041694 0.005519 -0.001220 0.006709 9 C 0.007238 -0.046106 0.453381 -0.029521 0.003557 -0.002139 10 C -0.002457 0.009350 -0.045158 0.434015 -0.050279 0.007420 11 C 0.008664 -0.003300 0.009133 -0.036593 0.425514 -0.035700 12 C -0.038082 0.008199 -0.003212 0.005402 -0.010397 0.439072 13 H 0.488226 -0.004319 -0.000121 0.000039 -0.000202 -0.004081 14 H -0.004319 0.484265 -0.004381 -0.000133 0.000038 -0.000119 15 H -0.000121 -0.004381 0.485533 -0.003825 -0.000069 0.000026 16 H 0.000039 -0.000133 -0.003825 0.491832 -0.004560 -0.000107 17 H -0.000202 0.000038 -0.000069 -0.004560 0.493491 -0.003420 18 H -0.004081 -0.000119 0.000026 -0.000107 -0.003420 0.486186 19 Al -0.000000 0.000000 -0.000014 0.000631 0.000225 -0.000003 20 Cl -0.000001 0.000000 0.000007 -0.001094 0.000127 0.000002 21 Cl 0.000000 0.000000 0.000000 -0.000013 -0.000028 0.000000 22 Cl 0.000000 -0.000013 0.002087 0.001155 0.000016 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000020 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014329 0.269869 -0.000789 0.481119 0.488161 2 Cl 0.479534 -0.012148 -0.014164 0.000006 -0.000005 3 Cl 0.271775 -0.038429 -0.013593 -0.011748 -0.013519 4 Cl -0.000018 -0.000498 0.000000 -0.003447 -0.000012 5 C -0.000001 -0.000034 0.000000 0.004004 -0.000007 6 N -0.000000 -0.000001 0.000000 -0.000600 0.000000 7 C -0.000027 -0.000083 0.000000 0.000161 0.000000 8 C 0.000026 0.000052 0.000000 -0.000966 -0.000000 9 C -0.000251 -0.000334 -0.000000 -0.002999 0.000004 10 C 0.000633 -0.000292 -0.000002 -0.001900 -0.000018 11 C -0.000094 -0.001423 0.000013 0.000415 0.000010 12 C 0.000208 0.000670 -0.000000 -0.000107 -0.000000 13 H -0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000013 -0.000000 15 H -0.000014 0.000007 0.000000 0.002087 0.000001 16 H 0.000631 -0.001094 -0.000013 0.001155 -0.000020 17 H 0.000225 0.000127 -0.000028 0.000016 0.000001 18 H -0.000003 0.000002 0.000000 -0.000000 -0.000000 19 Al 10.925907 0.275146 0.484398 -0.001583 -0.001128 20 Cl 0.275146 16.644265 -0.013994 -0.012241 -0.013794 21 Cl 0.484398 -0.013994 16.786323 -0.000005 -0.000034 22 Cl -0.001583 -0.012241 -0.000005 16.779351 -0.014237 23 Cl -0.001128 -0.013794 -0.000034 -0.014237 16.777612 Mulliken charges: 1 1 Al 0.539804 2 Cl -0.220925 3 Cl -0.094998 4 Cl 0.140176 5 C -0.041879 6 N -0.096873 7 C -0.122131 8 C -0.174473 9 C -0.129081 10 C -0.134586 11 C -0.124241 12 C -0.162318 13 H 0.140957 14 H 0.142367 15 H 0.138571 16 H 0.136845 17 H 0.136348 18 H 0.141500 19 Al 0.550305 20 Cl -0.095773 21 Cl -0.228112 22 Cl -0.218468 23 Cl -0.223014 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.539804 2 Cl -0.220925 3 Cl -0.094998 4 Cl 0.140176 5 C -0.041879 6 N -0.096873 7 C 0.018826 8 C -0.032106 9 C 0.009490 10 C 0.002259 11 C 0.012107 12 C -0.020818 19 Al 0.550305 20 Cl -0.095773 21 Cl -0.228112 22 Cl -0.218468 23 Cl -0.223014 Electronic spatial extent (au): = 9398.6687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0436 Y= 2.1793 Z= 2.0209 Tot= 3.6069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.7528 YY= -177.3917 ZZ= -151.8915 XY= -12.3202 XZ= -15.6919 YZ= 1.9469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4074 YY= -7.0464 ZZ= 18.4538 XY= -12.3202 XZ= -15.6919 YZ= 1.9469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.0395 YYY= 6.8396 ZZZ= 10.9110 XYY= 32.5620 XXY= 60.6717 XXZ= 12.1493 XZZ= 4.9578 YZZ= -5.9475 YYZ= 26.3344 XYZ= 2.8682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8410.9913 YYYY= -3783.6575 ZZZZ= -1093.4740 XXXY= -408.0612 XXXZ= -255.1633 YYYX= -37.2620 YYYZ= 41.9468 ZZZX= -52.2014 ZZZY= 9.8132 XXYY= -2171.9882 XXZZ= -1452.0230 YYZZ= -776.1648 XXYZ= -7.0811 YYXZ= -99.1685 ZZXY= 8.5150 N-N= 2.430982510086D+03 E-N=-1.443429001834D+04 KE= 4.024823266554D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25518 LenP2D= 56048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000306574 0.000649471 0.000242860 2 17 0.000172902 0.000935417 0.000248702 3 17 -0.000466387 -0.001179607 0.001088908 4 17 0.003691964 0.001413548 -0.000557439 5 6 0.003457657 0.001508885 -0.000766501 6 7 -0.007417154 -0.002890620 0.002360594 7 6 -0.001215800 0.000140307 -0.000470405 8 6 0.001333889 -0.001049681 0.001179884 9 6 -0.002406113 0.000699642 -0.001271916 10 6 0.000951998 -0.000018107 0.000094443 11 6 -0.001631193 0.001274815 -0.001554366 12 6 0.002343439 -0.000798679 0.001272420 13 1 0.000924300 -0.000715115 0.000926447 14 1 -0.000869875 -0.000323449 0.000062547 15 1 -0.000454847 -0.000227282 -0.000035914 16 1 -0.000394151 0.000251863 -0.000534912 17 1 0.000693200 0.000245325 -0.000135704 18 1 0.000429059 0.000090236 0.000026712 19 13 -0.002047729 0.000840417 0.000003076 20 17 -0.000411641 0.000230124 -0.000776301 21 17 0.002693339 -0.000873792 -0.000763101 22 17 0.000794546 0.000315956 -0.000606424 23 17 0.000135171 -0.000519676 -0.000033609 ------------------------------------------------------------------- Cartesian Forces: Max 0.007417154 RMS 0.001492064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 76 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 71 73 72 75 76 74 DE= 4.74D-07 DEPred=-2.02D-04 R=-2.35D-03 Trust test=-2.35D-03 RLast= 3.28D-01 DXMaxT set to 1.70D-01 ITU= -1 0 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 1 ITU= 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 1 ITU= 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 1 ITU= 0 -1 0 0 0 1 0 0 0 -1 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.49213. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000004 0.000005 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.68220 -0.00031 -0.01467 0.00000 -0.01461 -3.69681 Y1 5.48211 0.00065 -0.00609 0.00000 -0.00609 5.47602 Z1 -0.94491 0.00024 -0.00694 0.00000 -0.00721 -0.95212 X2 -6.84948 0.00017 -0.01778 0.00000 -0.01778 -6.86726 Y2 -2.57874 0.00094 -0.02900 0.00000 -0.02906 -2.60780 Z2 -3.01037 0.00025 0.05213 0.00000 0.05219 -2.95818 X3 -6.05853 -0.00047 0.00371 0.00000 0.00379 -6.05475 Y3 4.06639 -0.00118 -0.04330 0.00000 -0.04343 4.02296 Z3 -4.21159 0.00109 0.00387 0.00000 0.00364 -4.20795 X4 2.44085 0.00369 0.01525 0.00000 0.01524 2.45609 Y4 2.22776 0.00141 0.02661 0.00000 0.02677 2.25453 Z4 4.13997 -0.00056 0.01686 0.00000 0.01679 4.15676 X5 5.09987 0.00346 0.02808 0.00000 0.02808 5.12795 Y5 3.26704 0.00151 -0.01540 0.00000 -0.01532 3.25172 Z5 3.00685 -0.00077 0.01444 0.00000 0.01434 3.02119 X6 6.99508 -0.00742 0.03801 0.00000 0.03803 7.03310 Y6 4.01486 -0.00289 -0.05225 0.00000 -0.05222 3.96264 Z6 2.23206 0.00236 0.01577 0.00000 0.01565 2.24771 X7 4.08753 -0.00122 -0.01115 0.00000 -0.01121 4.07632 Y7 -4.26342 0.00014 0.00262 0.00000 0.00266 -4.26077 Z7 1.76904 -0.00047 0.00099 0.00000 0.00121 1.77025 X8 5.16738 0.00133 0.00145 0.00000 0.00143 5.16881 Y8 -2.59054 -0.00105 0.00035 0.00000 0.00030 -2.59024 Z8 0.05956 0.00118 0.00666 0.00000 0.00682 0.06638 X9 3.65282 -0.00241 0.01268 0.00000 0.01268 3.66550 Y9 -1.30824 0.00070 0.00790 0.00000 0.00779 -1.30045 Z9 -1.65042 -0.00127 -0.00276 0.00000 -0.00267 -1.65309 X10 1.05617 0.00095 0.01118 0.00000 0.01118 1.06734 Y10 -1.70375 -0.00002 0.01739 0.00000 0.01730 -1.68645 Z10 -1.65497 0.00009 -0.01907 0.00000 -0.01899 -1.67396 X11 -0.02126 -0.00163 -0.00241 0.00000 -0.00245 -0.02370 Y11 -3.38108 0.00127 0.02063 0.00000 0.02063 -3.36045 Z11 0.05095 -0.00155 -0.02465 0.00000 -0.02450 0.02645 X12 1.49122 0.00234 -0.01293 0.00000 -0.01300 1.47823 Y12 -4.65836 -0.00080 0.01245 0.00000 0.01251 -4.64585 Z12 1.76426 0.00127 -0.01515 0.00000 -0.01493 1.74932 X13 5.26569 0.00092 -0.01896 0.00000 -0.01904 5.24665 Y13 -5.25593 -0.00072 -0.00371 0.00000 -0.00362 -5.25956 Z13 3.10783 0.00093 0.00832 0.00000 0.00860 3.11643 X14 7.19025 -0.00087 0.00251 0.00000 0.00248 7.19273 Y14 -2.27472 -0.00032 -0.00712 0.00000 -0.00719 -2.28191 Z14 0.07118 0.00006 0.01928 0.00000 0.01944 0.09062 X15 4.49268 -0.00045 0.02354 0.00000 0.02357 4.51625 Y15 0.01218 -0.00023 0.00454 0.00000 0.00436 0.01655 Z15 -2.96821 -0.00004 0.00119 0.00000 0.00122 -2.96699 X16 -0.12944 -0.00039 0.02102 0.00000 0.02104 -0.10840 Y16 -0.69513 0.00025 0.02123 0.00000 0.02110 -0.67403 Z16 -2.97900 -0.00053 -0.02755 0.00000 -0.02752 -3.00652 X17 -2.04507 0.00069 -0.00383 0.00000 -0.00387 -2.04894 Y17 -3.68829 0.00025 0.02761 0.00000 0.02763 -3.66066 Z17 0.04444 -0.00014 -0.03758 0.00000 -0.03744 0.00700 X18 0.64806 0.00043 -0.02304 0.00000 -0.02313 0.62493 Y18 -5.96144 0.00009 0.01430 0.00000 0.01443 -5.94701 Z18 3.09671 0.00003 -0.01958 0.00000 -0.01931 3.07740 X19 -7.60482 -0.00205 -0.00346 0.00000 -0.00344 -7.60826 Y19 1.02436 0.00084 -0.01582 0.00000 -0.01581 1.00855 Z19 -1.59609 0.00000 0.02604 0.00000 0.02593 -1.57016 X20 -4.81376 -0.00041 0.00041 0.00000 0.00042 -4.81334 Y20 2.12014 0.00023 0.00414 0.00000 0.00426 2.12440 Z20 1.46303 -0.00078 0.01338 0.00000 0.01325 1.47628 X21 -11.27913 0.00269 0.00343 0.00000 0.00346 -11.27567 Y21 1.99062 -0.00087 0.00722 0.00000 0.00731 1.99793 Z21 -0.47342 -0.00076 0.00267 0.00000 0.00249 -0.47094 X22 0.14470 0.00079 -0.01391 0.00000 -0.01384 0.13086 Y22 5.36517 0.00032 0.01599 0.00000 0.01591 5.38108 Z22 -1.85464 -0.00061 -0.00593 0.00000 -0.00616 -1.86080 X23 -5.24859 0.00014 -0.03912 0.00000 -0.03903 -5.28762 Y23 8.78901 -0.00052 -0.01030 0.00000 -0.01022 8.77879 Z23 0.53774 -0.00003 -0.02241 0.00000 -0.02284 0.51490 Item Value Threshold Converged? Maximum Force 0.007417 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.052221 0.001800 NO RMS Displacement 0.019408 0.001200 NO Predicted change in Energy=-4.456139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.956266 2.897783 -0.503840 2 17 0 -3.634000 -1.379988 -1.565403 3 17 0 -3.204035 2.128860 -2.226750 4 17 0 1.299704 1.193046 2.199661 5 6 0 2.713595 1.720735 1.598744 6 7 0 3.721759 2.096941 1.189439 7 6 0 2.157096 -2.254702 0.936777 8 6 0 2.735215 -1.370695 0.035125 9 6 0 1.939701 -0.688169 -0.874777 10 6 0 0.564814 -0.892431 -0.885821 11 6 0 -0.012543 -1.778271 0.013995 12 6 0 0.782244 -2.458476 0.925702 13 1 0 2.776407 -2.783238 1.649143 14 1 0 3.806231 -1.207534 0.047955 15 1 0 2.389895 0.008758 -1.570061 16 1 0 -0.057365 -0.356683 -1.590981 17 1 0 -1.084253 -1.937139 0.003706 18 1 0 0.330698 -3.147022 1.628491 19 13 0 -4.026117 0.533704 -0.830891 20 17 0 -2.547108 1.124184 0.781215 21 17 0 -5.966830 1.057260 -0.249209 22 17 0 0.069248 2.847544 -0.984695 23 17 0 -2.798089 4.645537 0.272474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.716039 0.000000 3 Cl 2.261987 3.596423 0.000000 4 Cl 4.562498 6.718456 6.383770 0.000000 5 C 5.254894 7.740689 7.058280 1.624391 0.000000 6 N 5.979006 8.589841 7.722563 2.775594 1.151284 7 C 6.748572 6.368895 7.613490 3.770539 4.068413 8 C 6.365562 6.567242 7.255181 3.649477 3.464435 9 C 5.308032 5.658773 6.018429 3.660702 3.538366 10 C 4.568093 4.281307 5.013034 3.795982 4.197494 11 C 5.090353 3.970904 5.520166 3.915081 4.710234 12 C 6.183247 5.183817 6.846315 3.901840 4.652839 13 H 7.701138 7.307239 8.655457 4.277214 4.504693 14 H 7.096793 7.615097 8.090094 4.083540 3.489062 15 H 5.326576 6.181905 6.018149 4.099007 3.616209 16 H 3.921638 3.720232 4.060007 4.314193 4.708315 17 H 4.939077 3.045280 5.099093 4.505944 5.508887 18 H 6.805638 5.389082 7.429142 4.483459 5.419791 19 Al 3.159132 2.086978 2.273492 6.163064 7.261948 20 Cl 2.268505 3.599837 3.238639 4.100573 5.357166 21 Cl 4.420065 3.621414 3.562588 7.669284 8.899714 22 Cl 2.082416 5.650070 3.574015 3.793614 3.864768 23 Cl 2.089491 6.354800 3.569955 5.694352 6.379038 6 7 8 9 10 6 N 0.000000 7 C 4.631285 0.000000 8 C 3.785527 1.388764 0.000000 9 C 3.897892 2.404790 1.388022 0.000000 10 C 4.817608 2.777230 2.405725 1.390020 0.000000 11 C 5.508535 2.405379 2.777902 2.406137 1.388425 12 C 5.427903 1.389916 2.406344 2.777664 2.404452 13 H 4.992110 1.081833 2.145234 3.385198 3.859059 14 H 3.497095 2.146208 1.083449 2.145952 3.387921 15 H 3.707993 3.385510 2.144471 1.082498 2.147381 16 H 5.294599 3.859517 3.386878 2.147348 1.082305 17 H 6.385727 3.387892 3.861370 3.387618 2.145250 18 H 6.260288 2.147192 3.387603 3.860207 3.385226 19 Al 8.158127 7.009421 7.077594 6.089818 4.807653 20 Cl 6.357011 5.794014 5.889313 5.114527 4.065686 21 Cl 9.849842 8.852899 9.038882 8.121027 6.846090 22 Cl 4.316376 5.838157 5.093226 4.001493 3.773960 23 Cl 7.060069 8.521059 8.177337 7.225736 6.581782 11 12 13 14 15 11 C 0.000000 12 C 1.387651 0.000000 13 H 3.385545 2.146048 0.000000 14 H 3.861338 3.388185 2.471272 0.000000 15 H 3.387390 3.860132 4.278774 2.470495 0.000000 16 H 2.144498 3.384697 4.941340 4.282223 2.474483 17 H 1.083470 2.146085 4.281126 4.944807 4.281701 18 H 2.144269 1.082543 2.472702 4.282410 4.942668 19 Al 4.708273 5.929511 7.964108 8.071552 6.479750 20 Cl 3.928981 4.892945 6.660410 6.807312 5.580921 21 Cl 6.600231 7.700053 9.736394 10.036449 8.525190 22 Cl 4.733101 5.684350 6.780230 5.610264 3.713053 23 Cl 7.006525 7.982011 9.389192 8.827564 7.197905 16 17 18 19 20 16 H 0.000000 17 H 2.468880 0.000000 18 H 4.278035 2.470998 0.000000 19 Al 4.137816 3.931435 6.211131 0.000000 20 Cl 3.744209 3.480827 5.219468 2.266059 0.000000 21 Cl 6.222649 5.733232 7.801321 2.092566 3.572219 22 Cl 3.263539 5.020029 6.544610 4.706329 3.596350 23 Cl 6.000519 6.807429 8.506002 4.430874 3.566754 21 22 23 21 Cl 0.000000 22 Cl 6.338793 0.000000 23 Cl 4.815475 3.610384 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.151751 -1.632654 -0.358547 2 17 0 1.925814 3.016670 -0.518681 3 17 0 2.542238 -0.355955 -1.604812 4 17 0 -2.967345 -1.105491 1.531303 5 6 0 -4.024375 -1.822594 0.527762 6 7 0 -4.782627 -2.336853 -0.169408 7 6 0 -4.324152 2.233414 0.423264 8 6 0 -4.436777 1.398044 -0.680429 9 6 0 -3.305937 1.051588 -1.406911 10 6 0 -2.061319 1.543888 -1.031778 11 6 0 -1.949428 2.381150 0.070127 12 6 0 -3.079439 2.725241 0.798311 13 1 0 -5.204769 2.499794 0.992402 14 1 0 -5.406318 1.009989 -0.968986 15 1 0 -3.393159 0.391770 -2.260629 16 1 0 -1.177933 1.270041 -1.593935 17 1 0 -0.978777 2.764815 0.360894 18 1 0 -2.990656 3.376094 1.658781 19 13 0 2.592241 1.140271 0.106202 20 17 0 0.966623 0.003567 1.201780 21 17 0 4.407951 0.959041 1.130500 22 17 0 -0.650899 -1.941728 -1.354229 23 17 0 2.190128 -3.259513 0.442124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727398 0.1407674 0.1097704 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2430.6454209413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2430.6263889873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25514 LenP2D= 56031. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.56D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000858 0.000172 -0.000318 Ang= 0.11 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000843 -0.000175 0.000318 Ang= -0.11 deg. 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. Inv3: Mode=1 IEnd= 22032300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2709 2290. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2707 2595. Error on total polarization charges = 0.01977 SCF Done: E(RwB97XD) = -4031.90807761 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77330-101.74662-101.74552-101.69423-101.69296 Alpha occ. eigenvalues -- -101.69194-101.69165 -56.26775 -56.26606 -14.46059 Alpha occ. eigenvalues -- -10.38979 -10.29059 -10.29033 -10.29019 -10.28974 Alpha occ. eigenvalues -- -10.28958 -10.28922 -9.65703 -9.63413 -9.63308 Alpha occ. eigenvalues -- -9.58162 -9.58044 -9.57932 -9.57909 -7.40472 Alpha occ. eigenvalues -- -7.39424 -7.39420 -7.37599 -7.37538 -7.37492 Alpha occ. eigenvalues -- -7.37434 -7.37256 -7.37150 -7.32467 -7.32347 Alpha occ. eigenvalues -- -7.32236 -7.32212 -7.32098 -7.32082 -7.31981 Alpha occ. eigenvalues -- -7.31963 -7.31866 -7.31853 -7.31844 -7.31831 Alpha occ. eigenvalues -- -4.33438 -4.33292 -2.87515 -2.87385 -2.87368 Alpha occ. eigenvalues -- -2.87239 -2.87214 -2.87070 -1.06400 -1.00410 Alpha occ. eigenvalues -- -0.99095 -0.96635 -0.96251 -0.92775 -0.92444 Alpha occ. eigenvalues -- -0.91664 -0.91616 -0.85009 -0.84949 -0.70012 Alpha occ. eigenvalues -- -0.69950 -0.66020 -0.61924 -0.58276 -0.58239 Alpha occ. eigenvalues -- -0.54994 -0.53830 -0.53131 -0.52966 -0.52648 Alpha occ. eigenvalues -- -0.51274 -0.50974 -0.50735 -0.50607 -0.48910 Alpha occ. eigenvalues -- -0.48424 -0.47886 -0.47512 -0.46890 -0.46386 Alpha occ. eigenvalues -- -0.45290 -0.43582 -0.43548 -0.43141 -0.42742 Alpha occ. eigenvalues -- -0.42662 -0.42353 -0.42302 -0.41703 -0.41591 Alpha occ. eigenvalues -- -0.41449 -0.41362 -0.41160 -0.33732 -0.33648 Alpha virt. eigenvalues -- 0.03762 0.05011 0.05041 0.05536 0.06085 Alpha virt. eigenvalues -- 0.07187 0.08131 0.08304 0.09218 0.09995 Alpha virt. eigenvalues -- 0.10175 0.11861 0.12620 0.12890 0.14124 Alpha virt. eigenvalues -- 0.16074 0.16174 0.16593 0.17391 0.17919 Alpha virt. eigenvalues -- 0.18193 0.19077 0.19304 0.19930 0.20033 Alpha virt. eigenvalues -- 0.20918 0.21831 0.22108 0.22719 0.24302 Alpha virt. eigenvalues -- 0.24551 0.25067 0.25840 0.26097 0.26977 Alpha virt. eigenvalues -- 0.27455 0.28258 0.28867 0.28898 0.29256 Alpha virt. eigenvalues -- 0.29577 0.30126 0.30604 0.30838 0.31113 Alpha virt. eigenvalues -- 0.31435 0.32111 0.32929 0.33554 0.33910 Alpha virt. eigenvalues -- 0.34501 0.35191 0.35606 0.36504 0.36943 Alpha virt. eigenvalues -- 0.37340 0.38655 0.38951 0.39212 0.40130 Alpha virt. eigenvalues -- 0.40361 0.40974 0.41226 0.41350 0.41577 Alpha virt. eigenvalues -- 0.41832 0.42321 0.42735 0.43644 0.43941 Alpha virt. eigenvalues -- 0.44655 0.44755 0.46466 0.46767 0.47314 Alpha virt. eigenvalues -- 0.47496 0.48004 0.48178 0.49262 0.49932 Alpha virt. eigenvalues -- 0.50156 0.50545 0.51682 0.51864 0.51992 Alpha virt. eigenvalues -- 0.52318 0.52596 0.52800 0.53513 0.54137 Alpha virt. eigenvalues -- 0.54830 0.54981 0.55539 0.56056 0.56388 Alpha virt. eigenvalues -- 0.56813 0.57369 0.57827 0.58268 0.58293 Alpha virt. eigenvalues -- 0.59164 0.59902 0.59995 0.60695 0.60848 Alpha virt. eigenvalues -- 0.61664 0.62048 0.62629 0.63309 0.64231 Alpha virt. eigenvalues -- 0.65005 0.65485 0.66089 0.66352 0.66510 Alpha virt. eigenvalues -- 0.66781 0.68061 0.68544 0.69157 0.69721 Alpha virt. eigenvalues -- 0.70623 0.71802 0.72592 0.72917 0.73688 Alpha virt. eigenvalues -- 0.74543 0.74827 0.75436 0.75774 0.76471 Alpha virt. eigenvalues -- 0.76941 0.77244 0.78738 0.79391 0.80990 Alpha virt. eigenvalues -- 0.81401 0.81995 0.82590 0.83178 0.84058 Alpha virt. eigenvalues -- 0.84472 0.84716 0.84951 0.85820 0.86190 Alpha virt. eigenvalues -- 0.87106 0.87403 0.87698 0.88472 0.89080 Alpha virt. eigenvalues -- 0.89772 0.92232 0.92986 0.94450 0.95342 Alpha virt. eigenvalues -- 0.96976 0.97880 1.00110 1.01510 1.01612 Alpha virt. eigenvalues -- 1.05038 1.05604 1.06916 1.07371 1.07538 Alpha virt. eigenvalues -- 1.07863 1.08404 1.08689 1.09435 1.10503 Alpha virt. eigenvalues -- 1.11159 1.11566 1.11962 1.12585 1.13110 Alpha virt. eigenvalues -- 1.13824 1.14499 1.14963 1.15454 1.16171 Alpha virt. eigenvalues -- 1.16443 1.17544 1.17841 1.18202 1.18637 Alpha virt. eigenvalues -- 1.18781 1.19383 1.19796 1.20586 1.21101 Alpha virt. eigenvalues -- 1.22077 1.22342 1.24518 1.25687 1.26640 Alpha virt. eigenvalues -- 1.26906 1.28330 1.28595 1.30383 1.31482 Alpha virt. eigenvalues -- 1.32353 1.32712 1.33938 1.35302 1.36363 Alpha virt. eigenvalues -- 1.37743 1.38702 1.39198 1.41312 1.43633 Alpha virt. eigenvalues -- 1.43993 1.45033 1.45731 1.46226 1.48225 Alpha virt. eigenvalues -- 1.51622 1.54849 1.55469 1.58253 1.58935 Alpha virt. eigenvalues -- 1.60884 1.62375 1.65207 1.66605 1.67057 Alpha virt. eigenvalues -- 1.67551 1.68581 1.69605 1.71117 1.71681 Alpha virt. eigenvalues -- 1.76464 1.77584 1.81252 1.81695 1.82438 Alpha virt. eigenvalues -- 1.82480 1.83346 1.83711 1.84187 1.84773 Alpha virt. eigenvalues -- 1.85075 1.85941 1.86143 1.86641 1.87132 Alpha virt. eigenvalues -- 1.87730 1.87895 1.88316 1.88851 1.89009 Alpha virt. eigenvalues -- 1.89579 1.89866 1.90224 1.91627 1.91959 Alpha virt. eigenvalues -- 1.93888 1.95101 1.95193 1.95653 1.96176 Alpha virt. eigenvalues -- 1.96911 1.97212 1.97996 1.98688 1.99150 Alpha virt. eigenvalues -- 1.99952 2.00474 2.00982 2.01609 2.01715 Alpha virt. eigenvalues -- 2.02504 2.02865 2.04115 2.04839 2.06188 Alpha virt. eigenvalues -- 2.06319 2.06697 2.08269 2.08997 2.10397 Alpha virt. eigenvalues -- 2.10493 2.10646 2.11323 2.12495 2.12701 Alpha virt. eigenvalues -- 2.13090 2.13369 2.13535 2.13765 2.14332 Alpha virt. eigenvalues -- 2.14710 2.14859 2.15258 2.15358 2.15535 Alpha virt. eigenvalues -- 2.16461 2.16538 2.17007 2.17270 2.17320 Alpha virt. eigenvalues -- 2.17704 2.17987 2.18791 2.19014 2.20225 Alpha virt. eigenvalues -- 2.22992 2.25013 2.25317 2.25762 2.26414 Alpha virt. eigenvalues -- 2.27020 2.28126 2.28266 2.31236 2.31400 Alpha virt. eigenvalues -- 2.31751 2.32435 2.32978 2.33201 2.33820 Alpha virt. eigenvalues -- 2.34146 2.34539 2.35174 2.35447 2.36173 Alpha virt. eigenvalues -- 2.36313 2.36674 2.37017 2.37713 2.37969 Alpha virt. eigenvalues -- 2.38090 2.38825 2.39190 2.39339 2.40124 Alpha virt. eigenvalues -- 2.41356 2.41961 2.42480 2.43494 2.45222 Alpha virt. eigenvalues -- 2.45473 2.46083 2.46636 2.47303 2.47967 Alpha virt. eigenvalues -- 2.48773 2.49453 2.50222 2.52229 2.53653 Alpha virt. eigenvalues -- 2.54227 2.55027 2.55631 2.57065 2.60351 Alpha virt. eigenvalues -- 2.60590 2.61137 2.61906 2.66844 2.67996 Alpha virt. eigenvalues -- 2.69356 2.70922 2.71057 2.71634 2.72512 Alpha virt. eigenvalues -- 2.73075 2.73266 2.74013 2.77664 2.78478 Alpha virt. eigenvalues -- 2.78776 2.81876 2.83693 2.84351 2.84880 Alpha virt. eigenvalues -- 2.85138 2.85293 2.86046 2.86286 2.89972 Alpha virt. eigenvalues -- 2.90671 2.91446 2.91879 2.97067 2.97808 Alpha virt. eigenvalues -- 2.98358 2.98510 3.00411 3.00700 3.01671 Alpha virt. eigenvalues -- 3.06121 3.06147 3.06693 3.10047 3.11214 Alpha virt. eigenvalues -- 3.13288 3.13877 3.14223 3.14467 3.14801 Alpha virt. eigenvalues -- 3.15364 3.16138 3.16965 3.21243 3.21613 Alpha virt. eigenvalues -- 3.23160 3.23557 3.25611 3.26765 3.28348 Alpha virt. eigenvalues -- 3.29663 3.31603 3.31960 3.32493 3.35078 Alpha virt. eigenvalues -- 3.36236 3.39653 3.39885 3.40001 3.40078 Alpha virt. eigenvalues -- 3.40571 3.40801 3.42184 3.43623 3.49466 Alpha virt. eigenvalues -- 3.49733 3.49953 3.50224 3.53887 3.59390 Alpha virt. eigenvalues -- 3.59674 3.63297 3.64514 3.65035 3.68096 Alpha virt. eigenvalues -- 3.69613 3.71472 3.72130 3.77310 3.84687 Alpha virt. eigenvalues -- 3.85422 3.85633 3.86094 3.86519 3.86632 Alpha virt. eigenvalues -- 3.86908 3.88819 3.89429 3.90867 3.91621 Alpha virt. eigenvalues -- 3.91954 3.92320 3.93469 3.94634 3.95026 Alpha virt. eigenvalues -- 3.96816 3.97104 3.98421 3.99947 4.01814 Alpha virt. eigenvalues -- 4.02728 4.03679 4.03701 4.07560 4.07750 Alpha virt. eigenvalues -- 4.15900 4.18636 4.19175 4.23860 4.24271 Alpha virt. eigenvalues -- 4.25108 4.30650 4.32153 4.32598 4.33005 Alpha virt. eigenvalues -- 4.35939 4.36209 4.40463 4.40811 4.40989 Alpha virt. eigenvalues -- 4.41408 4.41914 4.49185 4.55585 4.55935 Alpha virt. eigenvalues -- 4.57510 4.57619 4.63905 4.67772 4.68188 Alpha virt. eigenvalues -- 4.69098 4.74263 4.74456 4.75540 4.76306 Alpha virt. eigenvalues -- 4.81163 4.84915 4.85240 4.85929 4.86746 Alpha virt. eigenvalues -- 4.87124 4.91001 4.96634 5.07850 5.08122 Alpha virt. eigenvalues -- 5.11269 5.12313 5.14940 5.22494 5.22820 Alpha virt. eigenvalues -- 5.30329 5.30987 5.31319 5.44649 5.45106 Alpha virt. eigenvalues -- 5.51662 5.53551 5.55613 5.63731 5.63943 Alpha virt. eigenvalues -- 5.65527 5.66931 5.68510 5.87400 5.87592 Alpha virt. eigenvalues -- 5.91865 5.94407 6.26297 6.26639 6.31862 Alpha virt. eigenvalues -- 6.89749 7.79741 7.86092 8.09797 8.10791 Alpha virt. eigenvalues -- 8.13387 8.13731 8.13917 8.14544 8.15296 Alpha virt. eigenvalues -- 8.16033 8.17011 8.17820 8.18383 8.18580 Alpha virt. eigenvalues -- 8.18937 8.19890 8.20401 8.21475 8.22347 Alpha virt. eigenvalues -- 8.22910 8.23965 8.25110 8.25701 8.27384 Alpha virt. eigenvalues -- 8.28728 8.29782 8.29858 8.30259 8.30402 Alpha virt. eigenvalues -- 8.32437 8.32854 8.34444 8.34893 8.35516 Alpha virt. eigenvalues -- 8.36237 8.45869 8.49677 9.43400 9.46685 Alpha virt. eigenvalues -- 9.49028 9.54507 9.55863 9.60770 10.81037 Alpha virt. eigenvalues -- 10.83238 10.84340 10.85864 10.86169 10.86794 Alpha virt. eigenvalues -- 10.87599 10.88476 10.88905 10.90111 10.92419 Alpha virt. eigenvalues -- 10.94369 11.03654 11.08188 11.09247 11.10330 Alpha virt. eigenvalues -- 11.20902 11.23151 11.27567 11.28749 11.44313 Alpha virt. eigenvalues -- 22.49551 22.68478 23.28497 23.28729 23.39166 Alpha virt. eigenvalues -- 23.39240 24.25337 24.95567 24.99503 25.04003 Alpha virt. eigenvalues -- 25.23329 25.29884 25.48780 26.62555 32.23346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929509 -0.001515 0.277319 0.002257 -0.000281 -0.000056 2 Cl -0.001515 16.779501 -0.011397 0.000000 0.000000 0.000000 3 Cl 0.277319 -0.011397 16.633113 -0.000001 0.000002 -0.000000 4 Cl 0.002257 0.000000 -0.000001 16.516859 0.401335 -0.050254 5 C -0.000281 0.000000 0.000002 0.401335 4.781667 0.856854 6 N -0.000056 0.000000 -0.000000 -0.050254 0.856854 6.289380 7 C 0.000032 -0.000017 0.000001 0.003741 -0.002011 -0.000646 8 C -0.000110 0.000014 -0.000003 -0.004853 0.003217 -0.001841 9 C 0.000043 -0.000178 -0.000059 -0.001160 0.001224 -0.001427 10 C 0.000455 -0.000347 -0.000032 0.001815 -0.002049 -0.000237 11 C 0.000481 -0.005382 0.000064 -0.002220 0.000088 0.000058 12 C -0.000067 0.000083 -0.000002 -0.002755 0.000162 0.000074 13 H 0.000000 0.000000 0.000000 0.000080 -0.000045 -0.000012 14 H -0.000002 0.000000 0.000000 -0.000197 0.000420 0.001198 15 H 0.000066 -0.000003 0.000002 -0.000285 0.000730 0.000681 16 H 0.000315 0.001642 0.000049 0.000032 -0.000088 -0.000008 17 H 0.000160 0.005936 0.000147 -0.000198 0.000004 0.000001 18 H -0.000003 -0.000004 -0.000000 -0.000182 0.000007 0.000001 19 Al 0.014303 0.479373 0.271923 -0.000017 -0.000001 -0.000000 20 Cl 0.269740 -0.012082 -0.038685 -0.000475 -0.000033 -0.000001 21 Cl -0.000795 -0.014267 -0.013845 0.000000 0.000000 0.000000 22 Cl 0.481208 0.000006 -0.011883 -0.003285 0.003802 -0.000532 23 Cl 0.488055 -0.000005 -0.013512 -0.000012 -0.000006 0.000000 7 8 9 10 11 12 1 Al 0.000032 -0.000110 0.000043 0.000455 0.000481 -0.000067 2 Cl -0.000017 0.000014 -0.000178 -0.000347 -0.005382 0.000083 3 Cl 0.000001 -0.000003 -0.000059 -0.000032 0.000064 -0.000002 4 Cl 0.003741 -0.004853 -0.001160 0.001815 -0.002220 -0.002755 5 C -0.002011 0.003217 0.001224 -0.002049 0.000088 0.000162 6 N -0.000646 -0.001841 -0.001427 -0.000237 0.000058 0.000074 7 C 4.950355 0.440080 -0.046716 -0.037640 -0.041705 0.475000 8 C 0.440080 5.045897 0.420065 -0.028154 -0.046195 -0.033593 9 C -0.046716 0.420065 5.006663 0.427513 -0.032274 -0.028641 10 C -0.037640 -0.028154 0.427513 5.046320 0.412773 -0.035187 11 C -0.041705 -0.046195 -0.032274 0.412773 4.988951 0.483444 12 C 0.475000 -0.033593 -0.028641 -0.035187 0.483444 4.903249 13 H 0.443708 -0.040030 0.007239 -0.002455 0.008645 -0.038028 14 H -0.039735 0.452395 -0.046042 0.009281 -0.003297 0.008236 15 H 0.008508 -0.041701 0.453194 -0.045041 0.009160 -0.003203 16 H -0.001570 0.005507 -0.029722 0.433824 -0.036274 0.005397 17 H 0.004910 -0.001181 0.003418 -0.050514 0.425173 -0.010224 18 H -0.035176 0.006734 -0.002115 0.007354 -0.035523 0.438859 19 Al -0.000027 0.000027 -0.000257 0.000635 -0.000102 0.000220 20 Cl -0.000090 0.000058 -0.000376 -0.000310 -0.001491 0.000746 21 Cl 0.000000 0.000000 -0.000000 -0.000002 0.000014 -0.000000 22 Cl 0.000156 -0.000938 -0.002896 -0.001945 0.000402 -0.000108 23 Cl 0.000000 -0.000000 0.000004 -0.000019 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000066 0.000315 0.000160 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001642 0.005936 -0.000004 3 Cl 0.000000 0.000000 0.000002 0.000049 0.000147 -0.000000 4 Cl 0.000080 -0.000197 -0.000285 0.000032 -0.000198 -0.000182 5 C -0.000045 0.000420 0.000730 -0.000088 0.000004 0.000007 6 N -0.000012 0.001198 0.000681 -0.000008 0.000001 0.000001 7 C 0.443708 -0.039735 0.008508 -0.001570 0.004910 -0.035176 8 C -0.040030 0.452395 -0.041701 0.005507 -0.001181 0.006734 9 C 0.007239 -0.046042 0.453194 -0.029722 0.003418 -0.002115 10 C -0.002455 0.009281 -0.045041 0.433824 -0.050514 0.007354 11 C 0.008645 -0.003297 0.009160 -0.036274 0.425173 -0.035523 12 C -0.038028 0.008236 -0.003203 0.005397 -0.010224 0.438859 13 H 0.488553 -0.004324 -0.000120 0.000039 -0.000203 -0.004081 14 H -0.004324 0.484270 -0.004348 -0.000130 0.000038 -0.000121 15 H -0.000120 -0.004348 0.485697 -0.003832 -0.000072 0.000026 16 H 0.000039 -0.000130 -0.003832 0.491422 -0.004529 -0.000108 17 H -0.000203 0.000038 -0.000072 -0.004529 0.492774 -0.003368 18 H -0.004081 -0.000121 0.000026 -0.000108 -0.003368 0.486263 19 Al -0.000000 0.000000 -0.000014 0.000627 0.000177 -0.000002 20 Cl -0.000001 0.000000 0.000006 -0.001007 0.000095 0.000003 21 Cl 0.000000 0.000000 0.000000 -0.000012 -0.000029 0.000000 22 Cl 0.000000 -0.000012 0.002012 0.001180 0.000017 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000019 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014303 0.269740 -0.000795 0.481208 0.488055 2 Cl 0.479373 -0.012082 -0.014267 0.000006 -0.000005 3 Cl 0.271923 -0.038685 -0.013845 -0.011883 -0.013512 4 Cl -0.000017 -0.000475 0.000000 -0.003285 -0.000012 5 C -0.000001 -0.000033 0.000000 0.003802 -0.000006 6 N -0.000000 -0.000001 0.000000 -0.000532 0.000000 7 C -0.000027 -0.000090 0.000000 0.000156 0.000000 8 C 0.000027 0.000058 0.000000 -0.000938 -0.000000 9 C -0.000257 -0.000376 -0.000000 -0.002896 0.000004 10 C 0.000635 -0.000310 -0.000002 -0.001945 -0.000019 11 C -0.000102 -0.001491 0.000014 0.000402 0.000010 12 C 0.000220 0.000746 -0.000000 -0.000108 -0.000000 13 H -0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000000 15 H -0.000014 0.000006 0.000000 0.002012 0.000001 16 H 0.000627 -0.001007 -0.000012 0.001180 -0.000019 17 H 0.000177 0.000095 -0.000029 0.000017 0.000001 18 H -0.000002 0.000003 0.000000 -0.000000 -0.000000 19 Al 10.926324 0.275501 0.486003 -0.001594 -0.001142 20 Cl 0.275501 16.643936 -0.013943 -0.012118 -0.013926 21 Cl 0.486003 -0.013943 16.782660 -0.000005 -0.000037 22 Cl -0.001594 -0.012118 -0.000005 16.779540 -0.014215 23 Cl -0.001142 -0.013926 -0.000037 -0.014215 16.778221 Mulliken charges: 1 1 Al 0.538888 2 Cl -0.221359 3 Cl -0.093201 4 Cl 0.139775 5 C -0.044996 6 N -0.093230 7 C -0.121158 8 C -0.175394 9 C -0.127501 10 C -0.136036 11 C -0.124797 12 C -0.163662 13 H 0.141034 14 H 0.142369 15 H 0.138535 16 H 0.137267 17 H 0.137465 18 H 0.141438 19 Al 0.548043 20 Cl -0.095549 21 Cl -0.225739 22 Cl -0.218791 23 Cl -0.223400 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538888 2 Cl -0.221359 3 Cl -0.093201 4 Cl 0.139775 5 C -0.044996 6 N -0.093230 7 C 0.019877 8 C -0.033026 9 C 0.011034 10 C 0.001231 11 C 0.012668 12 C -0.022225 19 Al 0.548043 20 Cl -0.095549 21 Cl -0.225739 22 Cl -0.218791 23 Cl -0.223400 Electronic spatial extent (au): = 9406.5452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0713 Y= 2.1364 Z= 2.0271 Tot= 3.6005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1508 YY= -177.1980 ZZ= -151.7867 XY= -12.0918 XZ= -15.6449 YZ= 1.9132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7723 YY= -6.8195 ZZ= 18.5918 XY= -12.0918 XZ= -15.6449 YZ= 1.9132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.3035 YYY= 5.6613 ZZZ= 11.0067 XYY= 31.5639 XXY= 61.0613 XXZ= 12.7442 XZZ= 5.1184 YZZ= -6.0793 YYZ= 26.2741 XYZ= 2.7835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8446.8366 YYYY= -3776.5192 ZZZZ= -1093.0886 XXXY= -410.1834 XXXZ= -255.6202 YYYX= -32.8403 YYYZ= 41.9558 ZZZX= -52.3978 ZZZY= 9.6656 XXYY= -2170.5842 XXZZ= -1453.7573 YYZZ= -775.3488 XXYZ= -6.4446 YYXZ= -98.6639 ZZXY= 9.6107 N-N= 2.430626388987D+03 E-N=-1.443359304734D+04 KE= 4.024831476173D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25514 LenP2D= 56031. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000087962 0.000790183 0.000607347 2 17 0.000212564 0.000873849 0.000244596 3 17 -0.000579826 -0.000973433 0.000385232 4 17 0.002983061 0.001166204 -0.000430918 5 6 -0.000213668 -0.000200673 0.000839619 6 7 -0.003025751 -0.000913283 0.000499432 7 6 -0.001159165 -0.000036457 -0.000306584 8 6 0.000677301 -0.000379543 0.000443962 9 6 -0.001589258 0.000042286 -0.000511726 10 6 0.001019455 -0.000032404 0.000186929 11 6 -0.000790675 0.000350970 -0.000525361 12 6 0.001432468 -0.000145710 0.000500927 13 1 0.000131098 -0.000107844 0.000111068 14 1 -0.000904924 -0.000166215 -0.000141544 15 1 -0.000271699 -0.000178607 -0.000001518 16 1 -0.000001405 -0.000028467 -0.000091781 17 1 0.000904998 0.000131692 0.000064486 18 1 0.000245926 0.000151435 -0.000092416 19 13 -0.001214074 0.000412706 -0.000317729 20 17 -0.000385444 0.000084371 -0.000600108 21 17 0.001574558 -0.000629171 -0.000290681 22 17 0.000873585 0.000288079 -0.000486599 23 17 0.000168836 -0.000499973 -0.000086631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025751 RMS 0.000787331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 77 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 73 72 75 74 77 ITU= 0 -1 0 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 0 ITU= 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 0 ITU= 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 0 ITU= 1 0 -1 0 0 0 1 0 0 0 Eigenvalues --- 0.00001 0.00059 0.00110 0.00130 0.00254 Eigenvalues --- 0.00294 0.00336 0.00401 0.00635 0.00993 Eigenvalues --- 0.01385 0.01587 0.01594 0.02214 0.02457 Eigenvalues --- 0.03113 0.03251 0.03453 0.03677 0.04587 Eigenvalues --- 0.05673 0.06325 0.06716 0.06803 0.06820 Eigenvalues --- 0.07051 0.07089 0.07105 0.07712 0.09469 Eigenvalues --- 0.09556 0.09600 0.10688 0.11549 0.12701 Eigenvalues --- 0.12761 0.16841 0.18244 0.20465 0.26922 Eigenvalues --- 0.28331 0.29748 0.29762 0.31064 0.34007 Eigenvalues --- 0.42362 0.43376 0.43566 0.58946 0.60812 Eigenvalues --- 0.64000 0.66131 0.67258 0.67302 0.76456 Eigenvalues --- 0.99185 1.07742 1.21589 1.21696 1.46730 Eigenvalues --- 1.57580 1.57614 2.94741 RFO step: Lambda=-2.09289917D-04 EMin= 1.17316297D-05 Quartic linear search produced a step of 0.01246. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.286 B after Tr= -0.001893 0.002280 -0.000865 Rot= 1.000000 -0.000152 0.000545 0.000392 Ang= -0.08 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.69681 -0.00009 0.00019 0.00610 0.00974 -3.68707 Y1 5.47602 0.00079 0.00008 0.00049 0.00603 5.48205 Z1 -0.95212 0.00061 0.00009 -0.00712 -0.01025 -0.96237 X2 -6.86726 0.00021 0.00023 0.01120 0.01075 -6.85652 Y2 -2.60780 0.00087 0.00037 0.01604 0.02497 -2.58283 Z2 -2.95818 0.00024 -0.00067 -0.00937 -0.01917 -2.97735 X3 -6.05475 -0.00058 -0.00005 -0.01136 -0.00555 -6.06030 Y3 4.02296 -0.00097 0.00056 0.01782 0.02669 4.04965 Z3 -4.20795 0.00039 -0.00005 0.00808 0.00178 -4.20617 X4 2.45609 0.00298 -0.00020 -0.03188 -0.03674 2.41934 Y4 2.25453 0.00117 -0.00034 -0.01071 -0.01194 2.24259 Z4 4.15676 -0.00043 -0.00022 -0.00078 0.00146 4.15822 X5 5.12795 -0.00021 -0.00036 -0.03860 -0.04161 5.08634 Y5 3.25172 -0.00020 0.00020 0.00886 0.00642 3.25814 Z5 3.02119 0.00084 -0.00019 0.01213 0.01762 3.03880 X6 7.03310 -0.00303 -0.00049 -0.04328 -0.04501 6.98809 Y6 3.96264 -0.00091 0.00067 0.02925 0.02603 3.98868 Z6 2.24771 0.00050 -0.00020 0.01841 0.02617 2.27389 X7 4.07632 -0.00116 0.00014 0.03298 0.02597 4.10229 Y7 -4.26077 -0.00004 -0.00003 -0.00549 -0.00700 -4.26776 Z7 1.77025 -0.00031 -0.00001 -0.01157 -0.00927 1.76098 X8 5.16881 0.00068 -0.00002 0.01172 0.00772 5.17653 Y8 -2.59024 -0.00038 -0.00001 -0.00089 -0.00269 -2.59293 Z8 0.06638 0.00044 -0.00008 -0.02108 -0.01717 0.04921 X9 3.66550 -0.00159 -0.00016 -0.01201 -0.01328 3.65222 Y9 -1.30045 0.00004 -0.00010 -0.00443 -0.00461 -1.30506 Z9 -1.65309 -0.00051 0.00004 -0.00767 -0.00491 -1.65800 X10 1.06734 0.00102 -0.00014 -0.01181 -0.01337 1.05397 Y10 -1.68645 -0.00003 -0.00022 -0.01397 -0.01224 -1.69869 Z10 -1.67396 0.00019 0.00025 0.01419 0.01420 -1.65976 X11 -0.02370 -0.00079 0.00003 0.00898 0.00442 -0.01928 Y11 -3.36045 0.00035 -0.00027 -0.01753 -0.01552 -3.37597 Z11 0.02645 -0.00053 0.00032 0.02415 0.02255 0.04900 X12 1.47823 0.00143 0.00017 0.03285 0.02555 1.50378 Y12 -4.64585 -0.00015 -0.00016 -0.01426 -0.01385 -4.65970 Z12 1.74932 0.00050 0.00020 0.01081 0.01036 1.75969 X13 5.24665 0.00013 0.00024 0.05137 0.04222 5.28887 Y13 -5.25956 -0.00011 0.00005 -0.00288 -0.00565 -5.26521 Z13 3.11643 0.00011 -0.00010 -0.02215 -0.01895 3.09748 X14 7.19273 -0.00090 -0.00003 0.01178 0.00801 7.20075 Y14 -2.28191 -0.00017 0.00009 0.00598 0.00269 -2.27922 Z14 0.09062 -0.00014 -0.00025 -0.03858 -0.03253 0.05809 X15 4.51625 -0.00027 -0.00030 -0.02833 -0.02726 4.48898 Y15 0.01655 -0.00018 -0.00006 -0.00125 -0.00164 0.01491 Z15 -2.96699 -0.00000 -0.00001 -0.01507 -0.01105 -2.97804 X16 -0.10840 -0.00000 -0.00027 -0.02833 -0.02778 -0.13618 Y16 -0.67403 -0.00003 -0.00027 -0.01864 -0.01561 -0.68965 Z16 -3.00652 -0.00009 0.00035 0.02361 0.02274 -2.98378 X17 -2.04894 0.00090 0.00005 0.00912 0.00434 -2.04460 Y17 -3.66066 0.00013 -0.00035 -0.02479 -0.02128 -3.68194 Z17 0.00700 0.00006 0.00049 0.04160 0.03787 0.04487 X18 0.62493 0.00025 0.00030 0.04949 0.03985 0.66478 Y18 -5.94701 0.00015 -0.00018 -0.01781 -0.01718 -5.96419 Z18 3.07740 -0.00009 0.00026 0.01827 0.01657 3.09398 X19 -7.60826 -0.00121 0.00004 -0.00616 -0.00549 -7.61375 Y19 1.00855 0.00041 0.00020 0.01121 0.02014 1.02869 Z19 -1.57016 -0.00032 -0.00034 -0.00121 -0.01040 -1.58056 X20 -4.81334 -0.00039 -0.00001 -0.00688 -0.00871 -4.82205 Y20 2.12440 0.00008 -0.00005 0.01442 0.01998 2.14437 Z20 1.47628 -0.00060 -0.00017 0.00435 -0.00129 1.47499 X21 -11.27567 0.00157 -0.00004 -0.00570 -0.00554 -11.28121 Y21 1.99793 -0.00063 -0.00009 -0.00406 0.00711 2.00504 Z21 -0.47094 -0.00029 -0.00004 -0.00567 -0.01826 -0.48920 X22 0.13086 0.00087 0.00018 0.00156 0.00608 0.13694 Y22 5.38108 0.00029 -0.00021 -0.03532 -0.03278 5.34830 Z22 -1.86080 -0.00049 0.00007 -0.01715 -0.01617 -1.87697 X23 -5.28762 0.00017 0.00050 0.04077 0.04572 -5.24191 Y23 8.77879 -0.00050 0.00013 0.01555 0.02192 8.80071 Z23 0.51490 -0.00009 0.00028 0.00171 -0.00190 0.51300 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.045715 0.001800 NO RMS Displacement 0.020090 0.001200 NO Predicted change in Energy=-5.888963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.951114 2.900975 -0.509263 2 17 0 -3.628313 -1.366773 -1.575546 3 17 0 -3.206972 2.142983 -2.225807 4 17 0 1.280261 1.186730 2.200434 5 6 0 2.691575 1.724134 1.608065 6 7 0 3.697939 2.110717 1.203289 7 6 0 2.170839 -2.258403 0.931871 8 6 0 2.739301 -1.372117 0.026039 9 6 0 1.932672 -0.690608 -0.877376 10 6 0 0.557738 -0.898907 -0.878307 11 6 0 -0.010204 -1.786485 0.025929 12 6 0 0.795766 -2.465807 0.931186 13 1 0 2.798751 -2.786227 1.639116 14 1 0 3.810471 -1.206110 0.030739 15 1 0 2.375467 0.007889 -1.575910 16 1 0 -0.072065 -0.364946 -1.578947 17 1 0 -1.081957 -1.948401 0.023746 18 1 0 0.351784 -3.156111 1.637262 19 13 0 -4.029024 0.544360 -0.836394 20 17 0 -2.551718 1.134754 0.780530 21 17 0 -5.969762 1.061023 -0.258873 22 17 0 0.072464 2.830197 -0.993251 23 17 0 -2.773897 4.657136 0.271467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.707826 0.000000 3 Cl 2.257931 3.594268 0.000000 4 Cl 4.552239 6.698694 6.375052 0.000000 5 C 5.236659 7.722051 7.047472 1.622193 0.000000 6 N 5.955598 8.572563 7.709574 2.773665 1.151546 7 C 6.759183 6.380620 7.633085 3.777741 4.072961 8 C 6.367563 6.565943 7.265322 3.661214 3.477335 9 C 5.302713 5.645280 6.021913 3.663735 3.547440 10 C 4.568330 4.269434 5.024132 3.788215 4.197101 11 C 5.101553 3.978893 5.543497 3.903047 4.703957 12 C 6.198596 5.202313 6.872370 3.897018 4.648426 13 H 7.714986 7.325029 8.677756 4.290137 4.511741 14 H 7.096169 7.611930 8.096476 4.103075 3.510871 15 H 5.312908 6.159145 6.012040 4.104865 3.630857 16 H 3.916795 3.694667 4.066420 4.303511 4.707336 17 H 4.955399 3.062671 5.129873 4.488551 5.498830 18 H 6.826361 5.418951 7.461129 4.476550 5.412233 19 Al 3.158854 2.087904 2.271967 6.150080 7.248014 20 Cl 2.268001 3.601082 3.237892 4.086918 5.340815 21 Cl 4.426923 3.620802 3.559842 7.656816 8.885040 22 Cl 2.081856 5.625778 3.570176 3.789378 3.853565 23 Cl 2.090601 6.358377 3.569999 5.674578 6.345107 6 7 8 9 10 6 N 0.000000 7 C 4.636260 0.000000 8 C 3.799347 1.388950 0.000000 9 C 3.910595 2.405844 1.389700 0.000000 10 C 4.822006 2.779761 2.408523 1.390623 0.000000 11 C 5.506785 2.408400 2.780554 2.406590 1.388523 12 C 5.425976 1.390627 2.406818 2.777550 2.405431 13 H 4.997853 1.083082 2.145987 3.387395 3.862840 14 H 3.519783 2.146568 1.083968 2.148615 3.391314 15 H 3.727568 3.386284 2.145467 1.082550 2.147805 16 H 5.299309 3.862643 3.390303 2.148774 1.082896 17 H 6.380844 3.391383 3.864469 3.388518 2.145632 18 H 6.254963 2.147654 3.388054 3.860223 3.386070 19 Al 8.143694 7.029975 7.087094 6.088402 4.808655 20 Cl 6.339515 5.817128 5.903266 5.117651 4.068936 21 Cl 9.833830 8.871632 9.047050 8.117833 6.843485 22 Cl 4.299594 5.831220 5.080395 3.983700 3.762303 23 Cl 7.016924 8.527089 8.173584 7.215954 6.579620 11 12 13 14 15 11 C 0.000000 12 C 1.389445 0.000000 13 H 3.389998 2.148437 0.000000 14 H 3.864508 3.389113 2.471280 0.000000 15 H 3.387786 3.860072 4.280496 2.472721 0.000000 16 H 2.144814 3.386373 4.945717 4.286343 2.475769 17 H 1.083917 2.148721 4.286172 4.948424 4.282494 18 H 2.145531 1.082674 2.474765 4.283216 4.942738 19 Al 4.725183 5.955170 7.989960 8.079217 6.469327 20 Cl 3.944915 4.918576 6.688705 6.820505 5.576719 21 Cl 6.611032 7.721861 9.761686 10.043741 8.513902 22 Cl 4.728564 5.681046 6.775412 5.595804 3.689003 23 Cl 7.015592 7.994626 9.398325 8.819836 7.179433 16 17 18 19 20 16 H 0.000000 17 H 2.468975 0.000000 18 H 4.279515 2.473381 0.000000 19 Al 4.127438 3.954605 6.245313 0.000000 20 Cl 3.736966 3.498395 5.251270 2.268357 0.000000 21 Cl 6.209574 5.746925 7.832081 2.089721 3.573348 22 Cl 3.251594 5.020157 6.544731 4.698070 3.592654 23 Cl 5.995434 6.823279 8.525380 4.440454 3.565905 21 22 23 21 Cl 0.000000 22 Cl 6.338594 0.000000 23 Cl 4.840127 3.610954 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.153492 -1.629286 -0.363056 2 17 0 1.915278 3.013754 -0.522697 3 17 0 2.550552 -0.356396 -1.598462 4 17 0 -2.951244 -1.104463 1.533938 5 6 0 -4.001369 -1.834220 0.535839 6 7 0 -4.753520 -2.360621 -0.159310 7 6 0 -4.346600 2.222209 0.412529 8 6 0 -4.443951 1.388174 -0.693858 9 6 0 -3.302105 1.048649 -1.409522 10 6 0 -2.063141 1.547047 -1.021710 11 6 0 -1.966220 2.382466 0.083133 12 6 0 -3.107339 2.719735 0.800528 13 1 0 -5.235732 2.483287 0.973195 14 1 0 -5.409204 0.995668 -0.992542 15 1 0 -3.377578 0.390037 -2.265355 16 1 0 -1.172266 1.279422 -1.576132 17 1 0 -0.999996 2.770759 0.383989 18 1 0 -3.030497 3.369521 1.663115 19 13 0 2.593310 1.142549 0.108339 20 17 0 0.970147 -0.001076 1.205109 21 17 0 4.407207 0.973662 1.132151 22 17 0 -0.649020 -1.922681 -1.362554 23 17 0 2.179188 -3.266396 0.435962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726139 0.1409120 0.1098815 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2431.1810600499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2431.1620403557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25513 LenP2D= 56034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.64D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000315 0.000046 -0.001045 Ang= -0.13 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 21967308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2706. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2704 1782. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2706. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 822 382. Error on total polarization charges = 0.01977 SCF Done: E(RwB97XD) = -4031.90811154 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77332-101.74639-101.74581-101.69411-101.69284 Alpha occ. eigenvalues -- -101.69215-101.69149 -56.26769 -56.26579 -14.46049 Alpha occ. eigenvalues -- -10.38967 -10.29093 -10.29065 -10.29049 -10.29004 Alpha occ. eigenvalues -- -10.28991 -10.28954 -9.65710 -9.63389 -9.63342 Alpha occ. eigenvalues -- -9.58149 -9.58034 -9.57957 -9.57893 -7.40477 Alpha occ. eigenvalues -- -7.39431 -7.39427 -7.37574 -7.37526 -7.37514 Alpha occ. eigenvalues -- -7.37467 -7.37231 -7.37184 -7.32453 -7.32337 Alpha occ. eigenvalues -- -7.32261 -7.32195 -7.32085 -7.32069 -7.31970 Alpha occ. eigenvalues -- -7.31952 -7.31891 -7.31879 -7.31827 -7.31814 Alpha occ. eigenvalues -- -4.33434 -4.33269 -2.87511 -2.87382 -2.87344 Alpha occ. eigenvalues -- -2.87216 -2.87210 -2.87047 -1.06431 -1.00422 Alpha occ. eigenvalues -- -0.99111 -0.96648 -0.96211 -0.92774 -0.92439 Alpha occ. eigenvalues -- -0.91679 -0.91605 -0.84987 -0.84927 -0.69999 Alpha occ. eigenvalues -- -0.69935 -0.66049 -0.61894 -0.58290 -0.58246 Alpha occ. eigenvalues -- -0.54998 -0.53808 -0.53158 -0.52990 -0.52672 Alpha occ. eigenvalues -- -0.51280 -0.50944 -0.50734 -0.50620 -0.48903 Alpha occ. eigenvalues -- -0.48423 -0.47875 -0.47514 -0.46911 -0.46371 Alpha occ. eigenvalues -- -0.45288 -0.43571 -0.43548 -0.43134 -0.42753 Alpha occ. eigenvalues -- -0.42645 -0.42358 -0.42302 -0.41698 -0.41572 Alpha occ. eigenvalues -- -0.41451 -0.41366 -0.41148 -0.33716 -0.33643 Alpha virt. eigenvalues -- 0.03778 0.04978 0.05045 0.05564 0.06089 Alpha virt. eigenvalues -- 0.07270 0.08125 0.08295 0.09253 0.09991 Alpha virt. eigenvalues -- 0.10159 0.11892 0.12625 0.12908 0.14126 Alpha virt. eigenvalues -- 0.16065 0.16161 0.16583 0.17385 0.17924 Alpha virt. eigenvalues -- 0.18179 0.19068 0.19274 0.19929 0.20009 Alpha virt. eigenvalues -- 0.20901 0.21838 0.22074 0.22687 0.24299 Alpha virt. eigenvalues -- 0.24535 0.25082 0.25843 0.26112 0.27000 Alpha virt. eigenvalues -- 0.27483 0.28260 0.28857 0.28899 0.29239 Alpha virt. eigenvalues -- 0.29537 0.30098 0.30601 0.30819 0.31132 Alpha virt. eigenvalues -- 0.31457 0.32102 0.32911 0.33570 0.33879 Alpha virt. eigenvalues -- 0.34476 0.35144 0.35568 0.36508 0.36939 Alpha virt. eigenvalues -- 0.37335 0.38682 0.38936 0.39226 0.40123 Alpha virt. eigenvalues -- 0.40357 0.40955 0.41208 0.41344 0.41581 Alpha virt. eigenvalues -- 0.41827 0.42333 0.42731 0.43612 0.43926 Alpha virt. eigenvalues -- 0.44706 0.44802 0.46453 0.46733 0.47292 Alpha virt. eigenvalues -- 0.47504 0.48003 0.48190 0.49248 0.49901 Alpha virt. eigenvalues -- 0.50153 0.50542 0.51700 0.51896 0.52008 Alpha virt. eigenvalues -- 0.52287 0.52585 0.52791 0.53529 0.54132 Alpha virt. eigenvalues -- 0.54807 0.54946 0.55526 0.56075 0.56345 Alpha virt. eigenvalues -- 0.56788 0.57368 0.57807 0.58267 0.58333 Alpha virt. eigenvalues -- 0.59148 0.59905 0.59967 0.60738 0.60839 Alpha virt. eigenvalues -- 0.61730 0.62031 0.62598 0.63350 0.64222 Alpha virt. eigenvalues -- 0.65086 0.65512 0.66112 0.66354 0.66543 Alpha virt. eigenvalues -- 0.66792 0.67959 0.68543 0.69185 0.69748 Alpha virt. eigenvalues -- 0.70519 0.71850 0.72563 0.72882 0.73592 Alpha virt. eigenvalues -- 0.74486 0.74864 0.75472 0.75774 0.76451 Alpha virt. eigenvalues -- 0.76867 0.77194 0.78744 0.79431 0.81004 Alpha virt. eigenvalues -- 0.81403 0.81961 0.82519 0.83157 0.84033 Alpha virt. eigenvalues -- 0.84447 0.84616 0.84912 0.85814 0.86213 Alpha virt. eigenvalues -- 0.87103 0.87381 0.87674 0.88411 0.89091 Alpha virt. eigenvalues -- 0.89706 0.92285 0.92997 0.94435 0.95343 Alpha virt. eigenvalues -- 0.96965 0.97905 1.00073 1.01482 1.01599 Alpha virt. eigenvalues -- 1.05062 1.05551 1.06897 1.07346 1.07513 Alpha virt. eigenvalues -- 1.07865 1.08434 1.08690 1.09444 1.10436 Alpha virt. eigenvalues -- 1.11127 1.11563 1.11995 1.12576 1.13111 Alpha virt. eigenvalues -- 1.13834 1.14523 1.14951 1.15452 1.16219 Alpha virt. eigenvalues -- 1.16432 1.17519 1.17806 1.18161 1.18632 Alpha virt. eigenvalues -- 1.18819 1.19390 1.19862 1.20549 1.21104 Alpha virt. eigenvalues -- 1.22162 1.22400 1.24577 1.25686 1.26622 Alpha virt. eigenvalues -- 1.26932 1.28274 1.28561 1.30255 1.31500 Alpha virt. eigenvalues -- 1.32312 1.32635 1.33912 1.35252 1.36347 Alpha virt. eigenvalues -- 1.37687 1.38615 1.39098 1.41361 1.43554 Alpha virt. eigenvalues -- 1.43944 1.45017 1.45646 1.46183 1.48112 Alpha virt. eigenvalues -- 1.51586 1.54868 1.55437 1.58201 1.58867 Alpha virt. eigenvalues -- 1.60807 1.62373 1.65225 1.66534 1.67117 Alpha virt. eigenvalues -- 1.67446 1.68666 1.69575 1.71105 1.71599 Alpha virt. eigenvalues -- 1.76437 1.77521 1.81251 1.81671 1.82441 Alpha virt. eigenvalues -- 1.82503 1.83336 1.83717 1.84190 1.84811 Alpha virt. eigenvalues -- 1.85102 1.85977 1.86146 1.86653 1.87174 Alpha virt. eigenvalues -- 1.87684 1.87859 1.88250 1.88815 1.88967 Alpha virt. eigenvalues -- 1.89482 1.89804 1.90238 1.91663 1.91915 Alpha virt. eigenvalues -- 1.93941 1.95090 1.95164 1.95661 1.96185 Alpha virt. eigenvalues -- 1.96923 1.97218 1.97999 1.98660 1.99186 Alpha virt. eigenvalues -- 1.99989 2.00405 2.00922 2.01583 2.01736 Alpha virt. eigenvalues -- 2.02516 2.02809 2.04119 2.04797 2.06182 Alpha virt. eigenvalues -- 2.06339 2.06660 2.08298 2.08975 2.10393 Alpha virt. eigenvalues -- 2.10491 2.10648 2.11340 2.12450 2.12652 Alpha virt. eigenvalues -- 2.13042 2.13348 2.13518 2.13783 2.14336 Alpha virt. eigenvalues -- 2.14736 2.14848 2.15250 2.15396 2.15535 Alpha virt. eigenvalues -- 2.16458 2.16528 2.17025 2.17284 2.17356 Alpha virt. eigenvalues -- 2.17723 2.17962 2.18800 2.19019 2.20177 Alpha virt. eigenvalues -- 2.22980 2.25022 2.25301 2.25768 2.26461 Alpha virt. eigenvalues -- 2.27054 2.28093 2.28291 2.31251 2.31450 Alpha virt. eigenvalues -- 2.31821 2.32451 2.33017 2.33218 2.33790 Alpha virt. eigenvalues -- 2.34150 2.34567 2.35188 2.35508 2.36228 Alpha virt. eigenvalues -- 2.36351 2.36665 2.36919 2.37675 2.37966 Alpha virt. eigenvalues -- 2.38063 2.38918 2.39199 2.39379 2.40117 Alpha virt. eigenvalues -- 2.41385 2.42065 2.42508 2.43493 2.45136 Alpha virt. eigenvalues -- 2.45452 2.45960 2.46546 2.47247 2.47918 Alpha virt. eigenvalues -- 2.48778 2.49412 2.50235 2.52284 2.53684 Alpha virt. eigenvalues -- 2.54290 2.55104 2.55646 2.57086 2.60383 Alpha virt. eigenvalues -- 2.60569 2.61147 2.62213 2.66828 2.68016 Alpha virt. eigenvalues -- 2.69434 2.70888 2.71071 2.71619 2.72579 Alpha virt. eigenvalues -- 2.73053 2.73241 2.73953 2.77669 2.78410 Alpha virt. eigenvalues -- 2.78706 2.82055 2.83703 2.84446 2.84874 Alpha virt. eigenvalues -- 2.85102 2.85283 2.86007 2.86338 2.89988 Alpha virt. eigenvalues -- 2.90628 2.91358 2.91806 2.97141 2.97863 Alpha virt. eigenvalues -- 2.98383 2.98580 3.00424 3.00683 3.01678 Alpha virt. eigenvalues -- 3.06196 3.06273 3.06648 3.09956 3.11078 Alpha virt. eigenvalues -- 3.13157 3.13803 3.14177 3.14364 3.14725 Alpha virt. eigenvalues -- 3.15291 3.16067 3.16895 3.21276 3.21627 Alpha virt. eigenvalues -- 3.23145 3.23506 3.25523 3.26620 3.28248 Alpha virt. eigenvalues -- 3.29546 3.31585 3.32014 3.32459 3.35104 Alpha virt. eigenvalues -- 3.36288 3.39639 3.39873 3.39960 3.40034 Alpha virt. eigenvalues -- 3.40573 3.40751 3.42125 3.43477 3.49442 Alpha virt. eigenvalues -- 3.49669 3.49895 3.50178 3.53856 3.59246 Alpha virt. eigenvalues -- 3.59578 3.63123 3.64400 3.64925 3.67913 Alpha virt. eigenvalues -- 3.69544 3.71581 3.72204 3.77198 3.84565 Alpha virt. eigenvalues -- 3.85250 3.85522 3.85984 3.86285 3.86482 Alpha virt. eigenvalues -- 3.86845 3.88694 3.89269 3.90831 3.91643 Alpha virt. eigenvalues -- 3.91981 3.92243 3.93391 3.94687 3.94991 Alpha virt. eigenvalues -- 3.96650 3.96982 3.98539 4.00126 4.01702 Alpha virt. eigenvalues -- 4.02796 4.03680 4.03697 4.07433 4.07603 Alpha virt. eigenvalues -- 4.15806 4.18477 4.19078 4.23704 4.24196 Alpha virt. eigenvalues -- 4.24900 4.30531 4.32024 4.32508 4.32835 Alpha virt. eigenvalues -- 4.35692 4.36021 4.40349 4.40559 4.40842 Alpha virt. eigenvalues -- 4.41273 4.41819 4.49197 4.55565 4.55908 Alpha virt. eigenvalues -- 4.57330 4.57417 4.63768 4.67768 4.68160 Alpha virt. eigenvalues -- 4.69003 4.74154 4.74282 4.75509 4.76036 Alpha virt. eigenvalues -- 4.81113 4.84736 4.84989 4.85739 4.86515 Alpha virt. eigenvalues -- 4.87041 4.90709 4.96360 5.07653 5.07903 Alpha virt. eigenvalues -- 5.11341 5.12327 5.14695 5.22248 5.22568 Alpha virt. eigenvalues -- 5.30124 5.30630 5.31168 5.44445 5.44763 Alpha virt. eigenvalues -- 5.51678 5.53206 5.55357 5.63498 5.63725 Alpha virt. eigenvalues -- 5.65506 5.66935 5.68546 5.87071 5.87207 Alpha virt. eigenvalues -- 5.91606 5.94381 6.25796 6.26248 6.31593 Alpha virt. eigenvalues -- 6.89412 7.79902 7.86214 8.09786 8.10784 Alpha virt. eigenvalues -- 8.13414 8.13697 8.13905 8.14565 8.15353 Alpha virt. eigenvalues -- 8.16024 8.17012 8.17866 8.18429 8.18615 Alpha virt. eigenvalues -- 8.18924 8.19913 8.20385 8.21536 8.22308 Alpha virt. eigenvalues -- 8.22968 8.23958 8.25105 8.25741 8.27350 Alpha virt. eigenvalues -- 8.28729 8.29775 8.29826 8.30288 8.30372 Alpha virt. eigenvalues -- 8.32457 8.32969 8.34462 8.34896 8.35537 Alpha virt. eigenvalues -- 8.36258 8.46039 8.49725 9.43453 9.46657 Alpha virt. eigenvalues -- 9.49043 9.54528 9.55881 9.60752 10.81054 Alpha virt. eigenvalues -- 10.83286 10.84353 10.85904 10.86211 10.86851 Alpha virt. eigenvalues -- 10.87613 10.88522 10.88874 10.90194 10.92423 Alpha virt. eigenvalues -- 10.94451 11.03750 11.08234 11.09296 11.10360 Alpha virt. eigenvalues -- 11.20968 11.23184 11.27603 11.28738 11.44393 Alpha virt. eigenvalues -- 22.49723 22.68424 23.27759 23.28421 23.38472 Alpha virt. eigenvalues -- 23.38639 24.24503 24.95421 24.99371 25.04050 Alpha virt. eigenvalues -- 25.23337 25.29917 25.48798 26.64481 32.23442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929657 -0.001528 0.278708 0.002325 -0.000288 -0.000059 2 Cl -0.001528 16.780562 -0.011471 0.000000 0.000000 0.000000 3 Cl 0.278708 -0.011471 16.629171 -0.000001 0.000002 -0.000000 4 Cl 0.002325 0.000000 -0.000001 16.516880 0.401637 -0.050507 5 C -0.000288 0.000000 0.000002 0.401637 4.780110 0.857291 6 N -0.000059 0.000000 -0.000000 -0.050507 0.857291 6.289949 7 C 0.000031 -0.000016 0.000001 0.003935 -0.001975 -0.000658 8 C -0.000106 0.000013 -0.000003 -0.004943 0.003190 -0.001769 9 C 0.000027 -0.000179 -0.000057 -0.001003 0.001240 -0.001375 10 C 0.000433 -0.000463 -0.000010 0.001768 -0.002022 -0.000222 11 C 0.000467 -0.005133 0.000059 -0.002317 0.000064 0.000055 12 C -0.000064 0.000068 -0.000002 -0.002815 0.000175 0.000078 13 H 0.000000 0.000000 0.000000 0.000081 -0.000045 -0.000013 14 H -0.000002 0.000000 0.000000 -0.000203 0.000443 0.001156 15 H 0.000066 -0.000003 0.000002 -0.000274 0.000703 0.000641 16 H 0.000306 0.001703 0.000038 0.000037 -0.000086 -0.000008 17 H 0.000149 0.005861 0.000135 -0.000197 0.000004 0.000001 18 H -0.000003 -0.000005 -0.000000 -0.000183 0.000007 0.000001 19 Al 0.014276 0.479029 0.272114 -0.000020 -0.000001 -0.000000 20 Cl 0.270140 -0.012076 -0.038706 -0.000508 -0.000034 -0.000001 21 Cl -0.000773 -0.014273 -0.013875 0.000000 0.000000 0.000000 22 Cl 0.481339 0.000006 -0.011983 -0.003343 0.003890 -0.000570 23 Cl 0.487502 -0.000005 -0.013478 -0.000012 -0.000007 0.000000 7 8 9 10 11 12 1 Al 0.000031 -0.000106 0.000027 0.000433 0.000467 -0.000064 2 Cl -0.000016 0.000013 -0.000179 -0.000463 -0.005133 0.000068 3 Cl 0.000001 -0.000003 -0.000057 -0.000010 0.000059 -0.000002 4 Cl 0.003935 -0.004943 -0.001003 0.001768 -0.002317 -0.002815 5 C -0.001975 0.003190 0.001240 -0.002022 0.000064 0.000175 6 N -0.000658 -0.001769 -0.001375 -0.000222 0.000055 0.000078 7 C 4.949327 0.441653 -0.046743 -0.037519 -0.041781 0.475511 8 C 0.441653 5.040608 0.422461 -0.028912 -0.045100 -0.034415 9 C -0.046743 0.422461 5.005448 0.427929 -0.032355 -0.028899 10 C -0.037519 -0.028912 0.427929 5.045054 0.413757 -0.035653 11 C -0.041781 -0.045100 -0.032355 0.413757 4.986356 0.483873 12 C 0.475511 -0.034415 -0.028899 -0.035653 0.483873 4.903346 13 H 0.443154 -0.039904 0.007232 -0.002436 0.008544 -0.037818 14 H -0.039756 0.451963 -0.045659 0.009215 -0.003255 0.008205 15 H 0.008432 -0.041165 0.452799 -0.045068 0.009059 -0.003155 16 H -0.001564 0.005434 -0.029505 0.433319 -0.036219 0.005377 17 H 0.004936 -0.001199 0.003584 -0.050088 0.425332 -0.010576 18 H -0.035190 0.006727 -0.002123 0.007366 -0.035652 0.438832 19 Al -0.000025 0.000025 -0.000244 0.000646 -0.000090 0.000199 20 Cl -0.000079 0.000049 -0.000324 -0.000240 -0.001356 0.000615 21 Cl 0.000000 0.000000 -0.000000 -0.000002 0.000013 -0.000000 22 Cl 0.000151 -0.000944 -0.003145 -0.001874 0.000419 -0.000100 23 Cl 0.000000 -0.000000 0.000004 -0.000018 0.000010 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000066 0.000306 0.000149 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001703 0.005861 -0.000005 3 Cl 0.000000 0.000000 0.000002 0.000038 0.000135 -0.000000 4 Cl 0.000081 -0.000203 -0.000274 0.000037 -0.000197 -0.000183 5 C -0.000045 0.000443 0.000703 -0.000086 0.000004 0.000007 6 N -0.000013 0.001156 0.000641 -0.000008 0.000001 0.000001 7 C 0.443154 -0.039756 0.008432 -0.001564 0.004936 -0.035190 8 C -0.039904 0.451963 -0.041165 0.005434 -0.001199 0.006727 9 C 0.007232 -0.045659 0.452799 -0.029505 0.003584 -0.002123 10 C -0.002436 0.009215 -0.045068 0.433319 -0.050088 0.007366 11 C 0.008544 -0.003255 0.009059 -0.036219 0.425332 -0.035652 12 C -0.037818 0.008205 -0.003155 0.005377 -0.010576 0.438832 13 H 0.488815 -0.004326 -0.000121 0.000039 -0.000199 -0.004071 14 H -0.004326 0.484595 -0.004313 -0.000130 0.000037 -0.000121 15 H -0.000121 -0.004313 0.485755 -0.003804 -0.000072 0.000026 16 H 0.000039 -0.000130 -0.003804 0.491965 -0.004559 -0.000108 17 H -0.000199 0.000037 -0.000072 -0.004559 0.493200 -0.003340 18 H -0.004071 -0.000121 0.000026 -0.000108 -0.003340 0.486403 19 Al 0.000000 0.000000 -0.000014 0.000630 0.000207 -0.000003 20 Cl -0.000001 0.000000 0.000007 -0.001062 0.000122 0.000002 21 Cl 0.000000 0.000000 0.000000 -0.000013 -0.000027 0.000000 22 Cl 0.000000 -0.000012 0.002091 0.001164 0.000016 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000020 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014276 0.270140 -0.000773 0.481339 0.487502 2 Cl 0.479029 -0.012076 -0.014273 0.000006 -0.000005 3 Cl 0.272114 -0.038706 -0.013875 -0.011983 -0.013478 4 Cl -0.000020 -0.000508 0.000000 -0.003343 -0.000012 5 C -0.000001 -0.000034 0.000000 0.003890 -0.000007 6 N -0.000000 -0.000001 0.000000 -0.000570 0.000000 7 C -0.000025 -0.000079 0.000000 0.000151 0.000000 8 C 0.000025 0.000049 0.000000 -0.000944 -0.000000 9 C -0.000244 -0.000324 -0.000000 -0.003145 0.000004 10 C 0.000646 -0.000240 -0.000002 -0.001874 -0.000018 11 C -0.000090 -0.001356 0.000013 0.000419 0.000010 12 C 0.000199 0.000615 -0.000000 -0.000100 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000012 -0.000000 15 H -0.000014 0.000007 0.000000 0.002091 0.000001 16 H 0.000630 -0.001062 -0.000013 0.001164 -0.000020 17 H 0.000207 0.000122 -0.000027 0.000016 0.000001 18 H -0.000003 0.000002 0.000000 -0.000000 -0.000000 19 Al 10.926356 0.274625 0.487194 -0.001595 -0.001135 20 Cl 0.274625 16.645752 -0.013866 -0.012264 -0.013970 21 Cl 0.487194 -0.013866 16.779224 -0.000005 -0.000033 22 Cl -0.001595 -0.012264 -0.000005 16.779555 -0.014196 23 Cl -0.001135 -0.013970 -0.000033 -0.014196 16.779950 Mulliken charges: 1 1 Al 0.537396 2 Cl -0.222091 3 Cl -0.090642 4 Cl 0.139661 5 C -0.044299 6 N -0.093991 7 C -0.121825 8 C -0.173662 9 C -0.129114 10 C -0.134960 11 C -0.124748 12 C -0.162782 13 H 0.141067 14 H 0.142162 15 H 0.138407 16 H 0.137067 17 H 0.136670 18 H 0.141434 19 Al 0.547826 20 Cl -0.096822 21 Cl -0.223563 22 Cl -0.218599 23 Cl -0.224594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537396 2 Cl -0.222091 3 Cl -0.090642 4 Cl 0.139661 5 C -0.044299 6 N -0.093991 7 C 0.019243 8 C -0.031500 9 C 0.009293 10 C 0.002107 11 C 0.011923 12 C -0.021348 19 Al 0.547826 20 Cl -0.096822 21 Cl -0.223563 22 Cl -0.218599 23 Cl -0.224594 Electronic spatial extent (au): = 9400.6383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1250 Y= 2.1782 Z= 2.0236 Tot= 3.6545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.5843 YY= -177.4808 ZZ= -151.7636 XY= -12.2122 XZ= -15.5453 YZ= 1.9488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3081 YY= -7.2046 ZZ= 18.5127 XY= -12.2122 XZ= -15.5453 YZ= 1.9488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.1046 YYY= 6.5199 ZZZ= 11.0438 XYY= 32.3006 XXY= 61.3429 XXZ= 12.1965 XZZ= 5.2357 YZZ= -6.1251 YYZ= 26.2529 XYZ= 2.6553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8411.8416 YYYY= -3780.8612 ZZZZ= -1095.1126 XXXY= -409.1676 XXXZ= -251.2950 YYYX= -35.2911 YYYZ= 41.7744 ZZZX= -52.2254 ZZZY= 9.7487 XXYY= -2171.8789 XXZZ= -1451.7566 YYZZ= -775.7084 XXYZ= -5.0676 YYXZ= -98.6039 ZZXY= 9.8232 N-N= 2.431162040356D+03 E-N=-1.443466142976D+04 KE= 4.024822581015D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25513 LenP2D= 56034. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000046738 0.001202482 0.001289741 2 17 0.000171855 0.001102652 0.000367662 3 17 -0.000788704 -0.000905979 -0.000314174 4 17 0.001790419 0.000561465 0.000133764 5 6 0.001397549 0.000633432 0.000039869 6 7 -0.003410968 -0.001241471 0.000694633 7 6 -0.001313491 -0.000241009 -0.000166491 8 6 -0.000184657 0.000248215 -0.000169045 9 6 -0.001056396 -0.000557793 0.000131041 10 6 0.001325167 0.000021062 0.000243052 11 6 0.000179120 -0.000338306 0.000179016 12 6 0.000964492 0.000449340 -0.000086620 13 1 -0.000502752 0.000250034 -0.000394785 14 1 -0.001301530 -0.000128768 -0.000259031 15 1 -0.000300685 -0.000196703 0.000018933 16 1 0.000328788 -0.000167232 0.000173959 17 1 0.001229851 0.000121627 0.000176850 18 1 0.000273910 0.000204032 -0.000155155 19 13 -0.000359937 -0.000138174 -0.000231645 20 17 -0.000628557 -0.000103658 -0.000804077 21 17 0.000846334 -0.000444606 -0.000043366 22 17 0.001112466 0.000387508 -0.000583795 23 17 0.000274464 -0.000718150 -0.000240335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410968 RMS 0.000769831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 78 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 73 72 75 76 74 77 78 DE= -3.39D-05 DEPred=-5.89D-05 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.8634D-01 5.0065D-01 Trust test= 5.76D-01 RLast= 1.67D-01 DXMaxT set to 2.86D-01 ITU= 1 0 -1 0 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 0 ITU= 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 1 ITU= 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 0 ITU= 0 1 0 -1 0 0 0 1 0 0 Eigenvalues --- 0.00011 0.00066 0.00103 0.00131 0.00250 Eigenvalues --- 0.00295 0.00345 0.00484 0.00635 0.00992 Eigenvalues --- 0.01417 0.01587 0.01597 0.02213 0.02459 Eigenvalues --- 0.03122 0.03252 0.03561 0.03706 0.04585 Eigenvalues --- 0.05696 0.06330 0.06715 0.06807 0.06840 Eigenvalues --- 0.07050 0.07089 0.07106 0.07733 0.09470 Eigenvalues --- 0.09549 0.09689 0.10688 0.11570 0.12706 Eigenvalues --- 0.12767 0.16898 0.18246 0.20509 0.26921 Eigenvalues --- 0.28361 0.29748 0.29763 0.31068 0.34009 Eigenvalues --- 0.42374 0.43373 0.43581 0.58946 0.60906 Eigenvalues --- 0.64022 0.66157 0.67259 0.67301 0.76464 Eigenvalues --- 0.99181 1.07742 1.21589 1.21695 1.46730 Eigenvalues --- 1.57600 1.57614 2.94788 RFO step: Lambda=-1.53336881D-04 EMin= 1.07373922D-04 Quartic linear search produced a step of 0.25385. B after Tr= -0.000404 0.002263 0.000309 Rot= 1.000000 -0.000132 0.000419 0.000403 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.68707 -0.00005 0.00247 0.01344 0.02073 -3.66634 Y1 5.48205 0.00120 0.00153 -0.00445 0.00256 5.48461 Z1 -0.96237 0.00129 -0.00260 -0.00191 -0.00583 -0.96820 X2 -6.85652 0.00017 0.00273 -0.00207 0.00070 -6.85582 Y2 -2.58283 0.00110 0.00634 0.01376 0.02867 -2.55416 Z2 -2.97735 0.00037 -0.00487 -0.00578 -0.01676 -2.99411 X3 -6.06030 -0.00079 -0.00141 -0.01369 -0.00869 -6.06899 Y3 4.04965 -0.00091 0.00678 0.01722 0.03226 4.08191 Z3 -4.20617 -0.00031 0.00045 -0.00574 -0.00899 -4.21516 X4 2.41934 0.00179 -0.00933 -0.00788 -0.01932 2.40002 Y4 2.24259 0.00056 -0.00303 0.00354 -0.00026 2.24233 Z4 4.15822 0.00013 0.00037 0.02997 0.03325 4.19147 X5 5.08634 0.00140 -0.01056 -0.01941 -0.03030 5.05604 Y5 3.25814 0.00063 0.00163 0.02632 0.02534 3.28348 Z5 3.03880 0.00004 0.00447 0.01536 0.02524 3.06404 X6 6.98809 -0.00341 -0.01143 -0.02629 -0.03681 6.95129 Y6 3.98868 -0.00124 0.00661 0.03743 0.04009 4.02877 Z6 2.27389 0.00069 0.00664 0.01673 0.03057 2.30446 X7 4.10229 -0.00131 0.00659 0.01731 0.01859 4.12088 Y7 -4.26776 -0.00024 -0.00178 0.00154 -0.00175 -4.26952 Z7 1.76098 -0.00017 -0.00235 -0.00887 -0.00858 1.75240 X8 5.17653 -0.00018 0.00196 -0.00471 -0.00526 5.17127 Y8 -2.59293 0.00025 -0.00068 0.00837 0.00577 -2.58715 Z8 0.04921 -0.00017 -0.00436 -0.01651 -0.01690 0.03230 X9 3.65222 -0.00106 -0.00337 -0.01659 -0.02002 3.63220 Y9 -1.30506 -0.00056 -0.00117 -0.00630 -0.00770 -1.31275 Z9 -1.65800 0.00013 -0.00125 -0.01077 -0.00901 -1.66701 X10 1.05397 0.00133 -0.00339 -0.00924 -0.01304 1.04093 Y10 -1.69869 0.00002 -0.00311 -0.02429 -0.02554 -1.72423 Z10 -1.65976 0.00024 0.00360 0.00345 0.00778 -1.65198 X11 -0.01928 0.00018 0.00112 0.01306 0.01097 -0.00831 Y11 -3.37597 -0.00034 -0.00394 -0.03099 -0.03268 -3.40864 Z11 0.04900 0.00018 0.00573 0.01131 0.01644 0.06544 X12 1.50378 0.00096 0.00649 0.02516 0.02599 1.52977 Y12 -4.65970 0.00045 -0.00352 -0.01694 -0.01989 -4.67959 Z12 1.75969 -0.00009 0.00263 0.00512 0.00811 1.76780 X13 5.28887 -0.00050 0.01072 0.02754 0.03104 5.31991 Y13 -5.26521 0.00025 -0.00143 0.01078 0.00651 -5.25869 Z13 3.09748 -0.00039 -0.00481 -0.01466 -0.01608 3.08140 X14 7.20075 -0.00130 0.00203 -0.01051 -0.01072 7.19003 Y14 -2.27922 -0.00013 0.00068 0.02227 0.01942 -2.25980 Z14 0.05809 -0.00026 -0.00826 -0.02772 -0.03023 0.02786 X15 4.48898 -0.00030 -0.00692 -0.03381 -0.03861 4.45037 Y15 0.01491 -0.00020 -0.00042 -0.00187 -0.00282 0.01209 Z15 -2.97804 0.00002 -0.00281 -0.01763 -0.01640 -2.99443 X16 -0.13618 0.00033 -0.00705 -0.02229 -0.02785 -0.16403 Y16 -0.68965 -0.00017 -0.00396 -0.03075 -0.03154 -0.72119 Z16 -2.98378 0.00017 0.00577 0.01015 0.01590 -2.96787 X17 -2.04460 0.00123 0.00110 0.01804 0.01567 -2.02894 Y17 -3.68194 0.00012 -0.00540 -0.04351 -0.04503 -3.72698 Z17 0.04487 0.00018 0.00961 0.02344 0.03068 0.07555 X18 0.66478 0.00027 0.01011 0.04222 0.04450 0.70928 Y18 -5.96419 0.00020 -0.00436 -0.02135 -0.02484 -5.98903 Z18 3.09398 -0.00016 0.00421 0.01148 0.01502 3.10899 X19 -7.61375 -0.00036 -0.00139 -0.00997 -0.00958 -7.62334 Y19 1.02869 -0.00014 0.00511 0.00859 0.02252 1.05121 Z19 -1.58056 -0.00023 -0.00264 -0.00937 -0.01781 -1.59837 X20 -4.82205 -0.00063 -0.00221 -0.01235 -0.01446 -4.83651 Y20 2.14437 -0.00010 0.00507 0.00164 0.01248 2.15686 Z20 1.47499 -0.00080 -0.00033 -0.00948 -0.01299 1.46200 X21 -11.28121 0.00085 -0.00141 -0.01219 -0.01197 -11.29319 Y21 2.00504 -0.00044 0.00181 0.00015 0.01344 2.01849 Z21 -0.48920 -0.00004 -0.00464 0.00518 -0.00808 -0.49728 X22 0.13694 0.00111 0.00154 0.00973 0.01674 0.15368 Y22 5.34830 0.00039 -0.00832 -0.02334 -0.02902 5.31927 Z22 -1.87697 -0.00058 -0.00410 -0.01494 -0.01721 -1.89418 X23 -5.24191 0.00027 0.01160 0.04384 0.06170 -5.18021 Y23 8.80071 -0.00072 0.00556 0.00015 0.01201 8.81273 Z23 0.51300 -0.00024 -0.00048 0.00406 0.00186 0.51486 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.061700 0.001800 NO RMS Displacement 0.022472 0.001200 NO Predicted change in Energy=-9.619010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.940142 2.902329 -0.512350 2 17 0 -3.627944 -1.351603 -1.584413 3 17 0 -3.211570 2.160053 -2.230565 4 17 0 1.270038 1.186590 2.218031 5 6 0 2.675540 1.737542 1.621422 6 7 0 3.678463 2.131932 1.219467 7 6 0 2.180676 -2.259332 0.927333 8 6 0 2.736516 -1.369062 0.017094 9 6 0 1.922075 -0.694680 -0.882143 10 6 0 0.550837 -0.912424 -0.874189 11 6 0 -0.004399 -1.803776 0.034629 12 6 0 0.809521 -2.476333 0.935480 13 1 0 2.815176 -2.782780 1.630608 14 1 0 3.804798 -1.195835 0.014740 15 1 0 2.355035 0.006398 -1.584587 16 1 0 -0.086801 -0.381636 -1.570532 17 1 0 -1.073666 -1.972231 0.039981 18 1 0 0.375333 -3.169256 1.645208 19 13 0 -4.034096 0.556279 -0.845821 20 17 0 -2.559370 1.141359 0.773658 21 17 0 -5.976097 1.068137 -0.263149 22 17 0 0.081324 2.814839 -1.002357 23 17 0 -2.741247 4.663493 0.272452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.700418 0.000000 3 Cl 2.262690 3.594803 0.000000 4 Cl 4.550164 6.700092 6.389244 0.000000 5 C 5.216727 7.717130 7.048006 1.623246 0.000000 6 N 5.929707 8.566233 7.705587 2.773322 1.150202 7 C 6.759924 6.393192 7.653731 3.790718 4.086765 8 C 6.355802 6.562886 7.272300 3.677776 3.496937 9 C 5.290741 5.632712 6.026778 3.684482 3.570889 10 C 4.570366 4.261397 5.043369 3.805909 4.214826 11 C 5.117979 3.994476 5.579336 3.915830 4.716028 12 C 6.211832 5.225512 6.905729 3.908199 4.659322 13 H 7.715295 7.341554 8.698386 4.299816 4.522487 14 H 7.076518 7.604420 8.095233 4.117699 3.530063 15 H 5.290053 6.135162 6.003550 4.126739 3.657605 16 H 3.916510 3.671610 4.081668 4.318976 4.723347 17 H 4.981685 3.090011 5.177044 4.496110 5.506353 18 H 6.846942 5.455322 7.502601 4.483527 5.419241 19 Al 3.162245 2.085783 2.272919 6.157785 7.245819 20 Cl 2.266776 3.594052 3.238589 4.092996 5.336517 21 Cl 4.440190 3.621422 3.564494 7.660075 8.879782 22 Cl 2.081847 5.608626 3.574967 3.799360 3.843793 23 Cl 2.087914 6.357323 3.571205 5.653719 6.302579 6 7 8 9 10 6 N 0.000000 7 C 4.648861 0.000000 8 C 3.819676 1.389270 0.000000 9 C 3.935912 2.406078 1.388068 0.000000 10 C 4.840821 2.777772 2.404184 1.388442 0.000000 11 C 5.518796 2.403956 2.775229 2.404551 1.388793 12 C 5.435769 1.388244 2.404743 2.777736 2.405750 13 H 5.006865 1.082213 2.146674 3.386991 3.859983 14 H 3.541378 2.145139 1.082238 2.144808 3.385082 15 H 3.759265 3.387280 2.145413 1.082770 2.145701 16 H 5.317832 3.860896 3.386249 2.146499 1.083148 17 H 6.388903 3.385345 3.857697 3.384807 2.144273 18 H 6.260552 2.145360 3.386242 3.860497 3.386953 19 Al 8.138284 7.049477 7.091738 6.086230 4.814509 20 Cl 6.331709 5.835782 5.909400 5.118209 4.075146 21 Cl 9.825494 8.889445 9.051414 8.116144 6.848127 22 Cl 4.282788 5.820497 5.059086 3.964787 3.758904 23 Cl 6.965509 8.519372 8.152473 7.196505 6.575976 11 12 13 14 15 11 C 0.000000 12 C 1.387923 0.000000 13 H 3.384612 2.144706 0.000000 14 H 3.857456 3.385132 2.471593 0.000000 15 H 3.386077 3.860479 4.281205 2.470834 0.000000 16 H 2.146116 3.386922 4.943102 4.280251 2.472516 17 H 1.082469 2.145328 4.279039 4.939923 4.279041 18 H 2.145389 1.082763 2.470306 4.279491 4.943235 19 Al 4.752211 5.985849 8.012149 8.078287 6.455164 20 Cl 3.968358 4.946040 6.709618 6.822101 5.567839 21 Cl 6.633079 7.748844 9.782758 10.043340 8.501838 22 Cl 4.734374 5.681723 6.763120 5.566350 3.660068 23 Cl 7.026555 8.001543 9.389644 8.789132 7.149072 16 17 18 19 20 16 H 0.000000 17 H 2.469341 0.000000 18 H 4.280814 2.471684 0.000000 19 Al 4.121411 3.992762 6.287121 0.000000 20 Cl 3.732069 3.527045 5.287105 2.267124 0.000000 21 Cl 6.204425 5.776638 7.870069 2.091141 3.571324 22 Cl 3.250929 5.033539 6.550224 4.697050 3.595556 23 Cl 5.991328 6.846000 8.541047 4.448731 3.562263 21 22 23 21 Cl 0.000000 22 Cl 6.347420 0.000000 23 Cl 4.865975 3.606878 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.145704 -1.627625 -0.367326 2 17 0 1.919251 3.006121 -0.522086 3 17 0 2.563595 -0.363311 -1.596497 4 17 0 -2.949179 -1.105983 1.546783 5 6 0 -3.986627 -1.846076 0.541351 6 7 0 -4.732294 -2.379175 -0.153452 7 6 0 -4.358118 2.221340 0.400767 8 6 0 -4.438440 1.388544 -0.708318 9 6 0 -3.290175 1.058845 -1.415083 10 6 0 -2.060424 1.564426 -1.015242 11 6 0 -1.980601 2.398360 0.092425 12 6 0 -3.128306 2.726156 0.800699 13 1 0 -5.252853 2.475897 0.953791 14 1 0 -5.396514 0.990593 -1.016490 15 1 0 -3.352403 0.401769 -2.273436 16 1 0 -1.162567 1.302374 -1.561494 17 1 0 -1.021124 2.791450 0.403269 18 1 0 -3.064627 3.374483 1.665564 19 13 0 2.601631 1.138837 0.108866 20 17 0 0.977280 -0.002390 1.203825 21 17 0 4.412055 0.973772 1.142302 22 17 0 -0.655072 -1.903276 -1.374951 23 17 0 2.150715 -3.275385 0.429056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2718738 0.1408375 0.1098665 Standard basis: def2TZVPP (5D, 7F) There are 810 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1131 primitive gaussians, 810 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2430.1059319593 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 2430.0869797250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. 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). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25505 LenP2D= 56003. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 8.59D-06 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Initial guess from the checkpoint file: "/var/tmp/pbs.2619224.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000606 0.000296 0.000424 Ang= -0.09 deg. ExpMin= 5.79D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Inv3: Mode=1 IEnd= 22162572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2709. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2717 2297. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2709. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1844 994. Error on total polarization charges = 0.01977 SCF Done: E(RwB97XD) = -4031.90820559 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0018 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77337-101.74634-101.74549-101.69405-101.69288 Alpha occ. eigenvalues -- -101.69203-101.69156 -56.26748 -56.26573 -14.46031 Alpha occ. eigenvalues -- -10.38946 -10.29045 -10.29016 -10.29005 -10.28958 Alpha occ. eigenvalues -- -10.28943 -10.28910 -9.65713 -9.63387 -9.63305 Alpha occ. eigenvalues -- -9.58147 -9.58037 -9.57943 -9.57903 -7.40481 Alpha occ. eigenvalues -- -7.39434 -7.39430 -7.37572 -7.37511 -7.37490 Alpha occ. eigenvalues -- -7.37430 -7.37229 -7.37148 -7.32451 -7.32340 Alpha occ. eigenvalues -- -7.32247 -7.32205 -7.32083 -7.32067 -7.31974 Alpha occ. eigenvalues -- -7.31956 -7.31877 -7.31864 -7.31838 -7.31825 Alpha occ. eigenvalues -- -4.33415 -4.33264 -2.87491 -2.87363 -2.87339 Alpha occ. eigenvalues -- -2.87210 -2.87190 -2.87042 -1.06445 -1.00446 Alpha occ. eigenvalues -- -0.99084 -0.96623 -0.96262 -0.92781 -0.92447 Alpha occ. eigenvalues -- -0.91672 -0.91619 -0.84997 -0.84965 -0.69984 Alpha occ. eigenvalues -- -0.69974 -0.66035 -0.61927 -0.58279 -0.58217 Alpha occ. eigenvalues -- -0.54980 -0.53834 -0.53152 -0.52982 -0.52665 Alpha occ. eigenvalues -- -0.51254 -0.50982 -0.50741 -0.50605 -0.48905 Alpha occ. eigenvalues -- -0.48422 -0.47831 -0.47521 -0.46916 -0.46410 Alpha occ. eigenvalues -- -0.45286 -0.43565 -0.43547 -0.43128 -0.42749 Alpha occ. eigenvalues -- -0.42650 -0.42355 -0.42310 -0.41706 -0.41607 Alpha occ. eigenvalues -- -0.41468 -0.41389 -0.41142 -0.33718 -0.33663 Alpha virt. eigenvalues -- 0.03789 0.05023 0.05070 0.05572 0.06089 Alpha virt. eigenvalues -- 0.07224 0.08159 0.08342 0.09316 0.09986 Alpha virt. eigenvalues -- 0.10140 0.11910 0.12621 0.12918 0.14140 Alpha virt. eigenvalues -- 0.16048 0.16128 0.16586 0.17376 0.17934 Alpha virt. eigenvalues -- 0.18186 0.19080 0.19257 0.19930 0.20012 Alpha virt. eigenvalues -- 0.20896 0.21845 0.22122 0.22674 0.24279 Alpha virt. eigenvalues -- 0.24525 0.25093 0.25845 0.26103 0.27016 Alpha virt. eigenvalues -- 0.27505 0.28257 0.28857 0.28926 0.29234 Alpha virt. eigenvalues -- 0.29488 0.30090 0.30603 0.30790 0.31154 Alpha virt. eigenvalues -- 0.31458 0.32116 0.32912 0.33618 0.33892 Alpha virt. eigenvalues -- 0.34496 0.35148 0.35588 0.36520 0.36957 Alpha virt. eigenvalues -- 0.37324 0.38692 0.38950 0.39264 0.40134 Alpha virt. eigenvalues -- 0.40348 0.40952 0.41208 0.41371 0.41607 Alpha virt. eigenvalues -- 0.41835 0.42364 0.42763 0.43579 0.43943 Alpha virt. eigenvalues -- 0.44725 0.44824 0.46428 0.46775 0.47253 Alpha virt. eigenvalues -- 0.47536 0.47970 0.48237 0.49238 0.49864 Alpha virt. eigenvalues -- 0.50183 0.50594 0.51664 0.51894 0.52015 Alpha virt. eigenvalues -- 0.52260 0.52602 0.52762 0.53595 0.54131 Alpha virt. eigenvalues -- 0.54786 0.54893 0.55539 0.56113 0.56280 Alpha virt. eigenvalues -- 0.56810 0.57322 0.57786 0.58265 0.58405 Alpha virt. eigenvalues -- 0.59192 0.59906 0.59963 0.60720 0.60870 Alpha virt. eigenvalues -- 0.61760 0.61993 0.62567 0.63366 0.64182 Alpha virt. eigenvalues -- 0.65144 0.65509 0.66109 0.66371 0.66564 Alpha virt. eigenvalues -- 0.66786 0.67838 0.68518 0.69148 0.69687 Alpha virt. eigenvalues -- 0.70452 0.71892 0.72439 0.72867 0.73515 Alpha virt. eigenvalues -- 0.74458 0.74907 0.75464 0.75794 0.76478 Alpha virt. eigenvalues -- 0.76920 0.77237 0.78714 0.79436 0.81026 Alpha virt. eigenvalues -- 0.81378 0.81961 0.82477 0.83100 0.84006 Alpha virt. eigenvalues -- 0.84411 0.84573 0.84895 0.85748 0.86231 Alpha virt. eigenvalues -- 0.87092 0.87392 0.87630 0.88365 0.89106 Alpha virt. eigenvalues -- 0.89719 0.92305 0.92998 0.94401 0.95355 Alpha virt. eigenvalues -- 0.96957 0.97913 1.00041 1.01413 1.01564 Alpha virt. eigenvalues -- 1.05057 1.05525 1.06868 1.07336 1.07502 Alpha virt. eigenvalues -- 1.07866 1.08399 1.08635 1.09453 1.10397 Alpha virt. eigenvalues -- 1.11123 1.11564 1.11986 1.12593 1.13104 Alpha virt. eigenvalues -- 1.13769 1.14525 1.14961 1.15471 1.16212 Alpha virt. eigenvalues -- 1.16428 1.17551 1.17838 1.18122 1.18646 Alpha virt. eigenvalues -- 1.18872 1.19402 1.19918 1.20517 1.21099 Alpha virt. eigenvalues -- 1.22230 1.22439 1.24595 1.25725 1.26615 Alpha virt. eigenvalues -- 1.26911 1.28241 1.28563 1.30164 1.31570 Alpha virt. eigenvalues -- 1.32280 1.32602 1.33892 1.35235 1.36413 Alpha virt. eigenvalues -- 1.37721 1.38744 1.39099 1.41483 1.43643 Alpha virt. eigenvalues -- 1.44056 1.45053 1.45695 1.46197 1.48185 Alpha virt. eigenvalues -- 1.51505 1.54904 1.55478 1.58250 1.58902 Alpha virt. eigenvalues -- 1.60708 1.62375 1.65185 1.66617 1.66937 Alpha virt. eigenvalues -- 1.67335 1.68460 1.69541 1.71071 1.71539 Alpha virt. eigenvalues -- 1.76471 1.77509 1.81273 1.81654 1.82376 Alpha virt. eigenvalues -- 1.82464 1.83317 1.83723 1.84168 1.84884 Alpha virt. eigenvalues -- 1.85128 1.86009 1.86185 1.86577 1.87207 Alpha virt. eigenvalues -- 1.87628 1.87977 1.88194 1.88792 1.88946 Alpha virt. eigenvalues -- 1.89352 1.89797 1.90268 1.91653 1.91821 Alpha virt. eigenvalues -- 1.93936 1.95027 1.95161 1.95663 1.96199 Alpha virt. eigenvalues -- 1.96886 1.97228 1.98048 1.98620 1.99152 Alpha virt. eigenvalues -- 1.99997 2.00326 2.00867 2.01547 2.01699 Alpha virt. eigenvalues -- 2.02499 2.02777 2.04011 2.04826 2.06185 Alpha virt. eigenvalues -- 2.06300 2.06748 2.08321 2.08955 2.10395 Alpha virt. eigenvalues -- 2.10457 2.10659 2.11354 2.12485 2.12631 Alpha virt. eigenvalues -- 2.13119 2.13338 2.13484 2.13770 2.14339 Alpha virt. eigenvalues -- 2.14742 2.14747 2.15224 2.15398 2.15539 Alpha virt. eigenvalues -- 2.16458 2.16519 2.17012 2.17273 2.17376 Alpha virt. eigenvalues -- 2.17708 2.17932 2.18762 2.19001 2.20156 Alpha virt. eigenvalues -- 2.22966 2.25000 2.25305 2.25742 2.26472 Alpha virt. eigenvalues -- 2.27057 2.28034 2.28292 2.31252 2.31446 Alpha virt. eigenvalues -- 2.31879 2.32480 2.33015 2.33216 2.33766 Alpha virt. eigenvalues -- 2.34167 2.34590 2.35207 2.35576 2.36291 Alpha virt. eigenvalues -- 2.36431 2.36665 2.37044 2.37736 2.38031 Alpha virt. eigenvalues -- 2.38133 2.38943 2.39268 2.39385 2.40104 Alpha virt. eigenvalues -- 2.41324 2.42070 2.42515 2.43504 2.45100 Alpha virt. eigenvalues -- 2.45378 2.46167 2.46635 2.47324 2.47911 Alpha virt. eigenvalues -- 2.48853 2.49369 2.50135 2.52364 2.53708 Alpha virt. eigenvalues -- 2.54343 2.55073 2.55698 2.57108 2.60408 Alpha virt. eigenvalues -- 2.60648 2.61184 2.62078 2.66816 2.68020 Alpha virt. eigenvalues -- 2.69494 2.70968 2.71164 2.71565 2.72580 Alpha virt. eigenvalues -- 2.73039 2.73263 2.73910 2.77600 2.78454 Alpha virt. eigenvalues -- 2.78793 2.82106 2.83685 2.84388 2.84887 Alpha virt. eigenvalues -- 2.85085 2.85253 2.85945 2.86378 2.90076 Alpha virt. eigenvalues -- 2.90685 2.91333 2.91831 2.97172 2.97910 Alpha virt. eigenvalues -- 2.98412 2.98534 3.00366 3.00601 3.01627 Alpha virt. eigenvalues -- 3.06161 3.06312 3.06475 3.09736 3.10981 Alpha virt. eigenvalues -- 3.13346 3.13878 3.14242 3.14494 3.14791 Alpha virt. eigenvalues -- 3.15314 3.16086 3.17006 3.21194 3.21580 Alpha virt. eigenvalues -- 3.23130 3.23506 3.25525 3.26730 3.28289 Alpha virt. eigenvalues -- 3.29467 3.31548 3.31975 3.32456 3.35115 Alpha virt. eigenvalues -- 3.36302 3.39703 3.39881 3.39995 3.40057 Alpha virt. eigenvalues -- 3.40599 3.40748 3.42155 3.43510 3.49431 Alpha virt. eigenvalues -- 3.49784 3.49917 3.50192 3.53908 3.59501 Alpha virt. eigenvalues -- 3.59585 3.63318 3.64463 3.65074 3.68060 Alpha virt. eigenvalues -- 3.69642 3.71543 3.72120 3.77331 3.84734 Alpha virt. eigenvalues -- 3.85439 3.85719 3.86124 3.86630 3.86652 Alpha virt. eigenvalues -- 3.86926 3.88806 3.89496 3.90840 3.91643 Alpha virt. eigenvalues -- 3.91944 3.92240 3.93369 3.94696 3.94960 Alpha virt. eigenvalues -- 3.96900 3.97103 3.98534 4.00015 4.01688 Alpha virt. eigenvalues -- 4.02806 4.03706 4.03721 4.07647 4.07713 Alpha virt. eigenvalues -- 4.15935 4.18651 4.19175 4.23818 4.24401 Alpha virt. eigenvalues -- 4.25039 4.30613 4.32143 4.32666 4.32973 Alpha virt. eigenvalues -- 4.36063 4.36220 4.40463 4.40887 4.40981 Alpha virt. eigenvalues -- 4.41475 4.41892 4.49452 4.55674 4.55998 Alpha virt. eigenvalues -- 4.57526 4.57722 4.63969 4.67860 4.68213 Alpha virt. eigenvalues -- 4.69061 4.74201 4.74536 4.75496 4.76388 Alpha virt. eigenvalues -- 4.81108 4.84972 4.85266 4.85973 4.86941 Alpha virt. eigenvalues -- 4.87012 4.91103 4.96715 5.07962 5.08116 Alpha virt. eigenvalues -- 5.11367 5.12317 5.14989 5.22584 5.22831 Alpha virt. eigenvalues -- 5.30394 5.31061 5.31135 5.44636 5.45253 Alpha virt. eigenvalues -- 5.51798 5.53656 5.55667 5.63910 5.63927 Alpha virt. eigenvalues -- 5.65696 5.67097 5.68455 5.87519 5.87675 Alpha virt. eigenvalues -- 5.91944 5.94868 6.26565 6.26633 6.31921 Alpha virt. eigenvalues -- 6.89838 7.80027 7.86274 8.09671 8.10669 Alpha virt. eigenvalues -- 8.13403 8.13675 8.13895 8.14583 8.15386 Alpha virt. eigenvalues -- 8.16010 8.16999 8.17870 8.18454 8.18612 Alpha virt. eigenvalues -- 8.18898 8.19910 8.20356 8.21487 8.22251 Alpha virt. eigenvalues -- 8.22848 8.23931 8.25092 8.25763 8.27302 Alpha virt. eigenvalues -- 8.28730 8.29730 8.29824 8.30295 8.30325 Alpha virt. eigenvalues -- 8.32464 8.33022 8.34480 8.34872 8.35573 Alpha virt. eigenvalues -- 8.36279 8.45960 8.49734 9.43479 9.46692 Alpha virt. eigenvalues -- 9.49020 9.54505 9.55880 9.60644 10.80995 Alpha virt. eigenvalues -- 10.83261 10.84351 10.85880 10.86177 10.86848 Alpha virt. eigenvalues -- 10.87627 10.88472 10.88864 10.90253 10.92446 Alpha virt. eigenvalues -- 10.94475 11.03707 11.08127 11.09318 11.10322 Alpha virt. eigenvalues -- 11.20992 11.23213 11.27624 11.28788 11.44294 Alpha virt. eigenvalues -- 22.49519 22.68003 23.28489 23.29059 23.39299 Alpha virt. eigenvalues -- 23.39484 24.25568 24.95289 24.99261 25.04055 Alpha virt. eigenvalues -- 25.23216 25.29902 25.48630 26.63596 32.23554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929546 -0.001526 0.276977 0.002364 -0.000293 -0.000061 2 Cl -0.001526 16.778518 -0.011488 0.000000 0.000000 0.000000 3 Cl 0.276977 -0.011488 16.633478 -0.000001 0.000002 -0.000000 4 Cl 0.002364 0.000000 -0.000001 16.516547 0.401388 -0.050411 5 C -0.000293 0.000000 0.000002 0.401388 4.782584 0.857739 6 N -0.000061 0.000000 -0.000000 -0.050411 0.857739 6.286615 7 C 0.000031 -0.000016 0.000001 0.003808 -0.001834 -0.000631 8 C -0.000110 0.000012 -0.000003 -0.004769 0.003008 -0.001738 9 C 0.000035 -0.000177 -0.000056 -0.000820 0.001383 -0.001248 10 C 0.000414 -0.000547 0.000002 0.001690 -0.002000 -0.000209 11 C 0.000470 -0.004804 0.000054 -0.002161 0.000085 0.000054 12 C -0.000066 0.000044 -0.000002 -0.002714 0.000138 0.000072 13 H 0.000000 0.000000 0.000000 0.000071 -0.000043 -0.000012 14 H -0.000002 0.000000 0.000000 -0.000200 0.000452 0.001120 15 H 0.000067 -0.000003 0.000002 -0.000263 0.000680 0.000597 16 H 0.000297 0.001756 0.000044 0.000026 -0.000083 -0.000007 17 H 0.000135 0.005694 0.000119 -0.000189 0.000004 0.000001 18 H -0.000003 -0.000005 -0.000000 -0.000179 0.000007 0.000001 19 Al 0.014163 0.479941 0.272298 -0.000020 -0.000001 -0.000000 20 Cl 0.270734 -0.012282 -0.038711 -0.000499 -0.000033 -0.000001 21 Cl -0.000756 -0.014239 -0.013737 0.000000 0.000000 0.000000 22 Cl 0.481235 0.000006 -0.011859 -0.003247 0.003953 -0.000616 23 Cl 0.488507 -0.000005 -0.013419 -0.000012 -0.000007 0.000000 7 8 9 10 11 12 1 Al 0.000031 -0.000110 0.000035 0.000414 0.000470 -0.000066 2 Cl -0.000016 0.000012 -0.000177 -0.000547 -0.004804 0.000044 3 Cl 0.000001 -0.000003 -0.000056 0.000002 0.000054 -0.000002 4 Cl 0.003808 -0.004769 -0.000820 0.001690 -0.002161 -0.002714 5 C -0.001834 0.003008 0.001383 -0.002000 0.000085 0.000138 6 N -0.000631 -0.001738 -0.001248 -0.000209 0.000054 0.000072 7 C 4.949485 0.441723 -0.046164 -0.037901 -0.041765 0.475517 8 C 0.441723 5.038277 0.424459 -0.029435 -0.045387 -0.034664 9 C -0.046164 0.424459 5.002416 0.427566 -0.031569 -0.028672 10 C -0.037901 -0.029435 0.427566 5.043919 0.414342 -0.035173 11 C -0.041765 -0.045387 -0.031569 0.414342 4.984462 0.483715 12 C 0.475517 -0.034664 -0.028672 -0.035173 0.483715 4.902494 13 H 0.443270 -0.039732 0.007184 -0.002430 0.008542 -0.037835 14 H -0.039784 0.452112 -0.045522 0.009244 -0.003247 0.008179 15 H 0.008367 -0.040615 0.452647 -0.045357 0.009060 -0.003146 16 H -0.001589 0.005525 -0.029723 0.433186 -0.036346 0.005388 17 H 0.005113 -0.001283 0.003866 -0.049626 0.426200 -0.011642 18 H -0.035300 0.006767 -0.002146 0.007368 -0.035690 0.438931 19 Al -0.000024 0.000022 -0.000231 0.000659 -0.000083 0.000175 20 Cl -0.000067 0.000036 -0.000254 -0.000216 -0.001212 0.000474 21 Cl 0.000000 0.000000 -0.000000 -0.000001 0.000012 -0.000000 22 Cl 0.000159 -0.001027 -0.003164 -0.001922 0.000488 -0.000105 23 Cl 0.000000 -0.000000 0.000005 -0.000018 0.000009 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000067 0.000297 0.000135 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001756 0.005694 -0.000005 3 Cl 0.000000 0.000000 0.000002 0.000044 0.000119 -0.000000 4 Cl 0.000071 -0.000200 -0.000263 0.000026 -0.000189 -0.000179 5 C -0.000043 0.000452 0.000680 -0.000083 0.000004 0.000007 6 N -0.000012 0.001120 0.000597 -0.000007 0.000001 0.000001 7 C 0.443270 -0.039784 0.008367 -0.001589 0.005113 -0.035300 8 C -0.039732 0.452112 -0.040615 0.005525 -0.001283 0.006767 9 C 0.007184 -0.045522 0.452647 -0.029723 0.003866 -0.002146 10 C -0.002430 0.009244 -0.045357 0.433186 -0.049626 0.007368 11 C 0.008542 -0.003247 0.009060 -0.036346 0.426200 -0.035690 12 C -0.037835 0.008179 -0.003146 0.005388 -0.011642 0.438931 13 H 0.488549 -0.004300 -0.000120 0.000039 -0.000198 -0.004110 14 H -0.004300 0.484690 -0.004340 -0.000133 0.000038 -0.000123 15 H -0.000120 -0.004340 0.485998 -0.003839 -0.000072 0.000026 16 H 0.000039 -0.000133 -0.003839 0.492646 -0.004609 -0.000106 17 H -0.000198 0.000038 -0.000072 -0.004609 0.493518 -0.003391 18 H -0.004110 -0.000123 0.000026 -0.000106 -0.003391 0.486511 19 Al 0.000000 0.000000 -0.000014 0.000636 0.000222 -0.000003 20 Cl -0.000001 0.000000 0.000008 -0.001104 0.000206 0.000001 21 Cl 0.000000 0.000000 0.000000 -0.000014 -0.000024 0.000000 22 Cl 0.000000 -0.000014 0.002235 0.001112 0.000016 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000021 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014163 0.270734 -0.000756 0.481235 0.488507 2 Cl 0.479941 -0.012282 -0.014239 0.000006 -0.000005 3 Cl 0.272298 -0.038711 -0.013737 -0.011859 -0.013419 4 Cl -0.000020 -0.000499 0.000000 -0.003247 -0.000012 5 C -0.000001 -0.000033 0.000000 0.003953 -0.000007 6 N -0.000000 -0.000001 0.000000 -0.000616 0.000000 7 C -0.000024 -0.000067 0.000000 0.000159 0.000000 8 C 0.000022 0.000036 0.000000 -0.001027 -0.000000 9 C -0.000231 -0.000254 -0.000000 -0.003164 0.000005 10 C 0.000659 -0.000216 -0.000001 -0.001922 -0.000018 11 C -0.000083 -0.001212 0.000012 0.000488 0.000009 12 C 0.000175 0.000474 -0.000000 -0.000105 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000000 15 H -0.000014 0.000008 0.000000 0.002235 0.000001 16 H 0.000636 -0.001104 -0.000014 0.001112 -0.000021 17 H 0.000222 0.000206 -0.000024 0.000016 0.000001 18 H -0.000003 0.000001 0.000000 -0.000000 -0.000000 19 Al 10.926091 0.274790 0.486420 -0.001590 -0.001103 20 Cl 0.274790 16.644155 -0.013924 -0.012169 -0.014064 21 Cl 0.486420 -0.013924 16.781248 -0.000005 -0.000029 22 Cl -0.001590 -0.012169 -0.000005 16.779246 -0.014316 23 Cl -0.001103 -0.014064 -0.000029 -0.014316 16.777380 Mulliken charges: 1 1 Al 0.537841 2 Cl -0.220877 3 Cl -0.093699 4 Cl 0.139591 5 C -0.047127 6 N -0.091265 7 C -0.122401 8 C -0.173177 9 C -0.129813 10 C -0.133556 11 C -0.125226 12 C -0.161108 13 H 0.141125 14 H 0.141830 15 H 0.138082 16 H 0.136918 17 H 0.135902 18 H 0.141444 19 Al 0.547652 20 Cl -0.095865 21 Cl -0.224950 22 Cl -0.218414 23 Cl -0.222907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537841 2 Cl -0.220877 3 Cl -0.093699 4 Cl 0.139591 5 C -0.047127 6 N -0.091265 7 C 0.018724 8 C -0.031347 9 C 0.008269 10 C 0.003363 11 C 0.010676 12 C -0.019664 19 Al 0.547652 20 Cl -0.095865 21 Cl -0.224950 22 Cl -0.218414 23 Cl -0.222907 Electronic spatial extent (au): = 9407.6095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1071 Y= 2.1796 Z= 2.0389 Tot= 3.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.2763 YY= -177.4843 ZZ= -151.7549 XY= -12.3324 XZ= -15.5687 YZ= 1.8993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1045 YY= -7.3124 ZZ= 18.4169 XY= -12.3324 XZ= -15.5687 YZ= 1.8993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.1393 YYY= 7.0065 ZZZ= 11.3270 XYY= 32.8285 XXY= 60.8588 XXZ= 11.8722 XZZ= 4.8316 YZZ= -6.1849 YYZ= 26.3787 XYZ= 2.4843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8395.7450 YYYY= -3786.7559 ZZZZ= -1101.7324 XXXY= -407.4274 XXXZ= -251.2690 YYYX= -37.7407 YYYZ= 41.7647 ZZZX= -52.4691 ZZZY= 9.6773 XXYY= -2172.1079 XXZZ= -1451.9618 YYZZ= -777.6774 XXYZ= -5.1203 YYXZ= -99.1400 ZZXY= 9.6784 N-N= 2.430086979725D+03 E-N=-1.443255450234D+04 KE= 4.024851268382D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 31375 NPrTT= 102435 LenC2= 25505 LenP2D= 56003. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000192354 0.000520882 0.000458161 2 17 0.000237216 0.000481202 0.000048732 3 17 -0.000499709 -0.000904509 0.000348848 4 17 0.002203395 0.000769135 -0.000352426 5 6 -0.001645012 -0.000758164 0.001663282 6 7 -0.000791165 -0.000181226 -0.000611139 7 6 0.000170036 0.000347834 -0.000530344 8 6 0.000298220 -0.000578822 0.000683128 9 6 -0.000357632 0.000314730 -0.000479689 10 6 -0.000529278 -0.000170646 0.000287794 11 6 -0.000526577 0.000541840 -0.000662640 12 6 0.000151105 -0.000282663 0.000442148 13 1 0.000100052 0.000140032 -0.000090431 14 1 -0.000063766 -0.000013397 -0.000141846 15 1 -0.000175838 -0.000318912 0.000209795 16 1 0.000235002 -0.000439029 0.000308721 17 1 0.000172612 0.000028254 0.000057524 18 1 0.000122967 0.000273237 -0.000273804 19 13 -0.000794607 0.000657315 -0.000086648 20 17 -0.000311186 -0.000142664 -0.000492488 21 17 0.001213067 -0.000522669 -0.000255988 22 17 0.001068084 0.000249834 -0.000584200 23 17 -0.000084633 -0.000011593 0.000053510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203395 RMS 0.000586118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 79 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 76 74 77 78 79 DE= -9.40D-05 DEPred=-9.62D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 4.8157D-01 5.5999D-01 Trust test= 9.78D-01 RLast= 1.87D-01 DXMaxT set to 4.82D-01 ITU= 1 1 0 -1 0 1 -1 0 -1 1 1 0 1 -1 0 -1 0 0 0 0 ITU= 0 0 1 0 0 1 -1 1 0 -1 1 -1 0 0 0 -1 0 0 -1 1 ITU= 1 0 1 1 -1 1 0 1 0 1 -1 -1 1 1 -1 0 0 1 0 0 ITU= 0 0 1 0 -1 0 0 0 1 0 Eigenvalues --- -0.00051 0.00023 0.00106 0.00146 0.00251 Eigenvalues --- 0.00296 0.00332 0.00463 0.00634 0.00984 Eigenvalues --- 0.01409 0.01587 0.01596 0.02206 0.02455 Eigenvalues --- 0.03120 0.03253 0.03565 0.03706 0.04587 Eigenvalues --- 0.05699 0.06331 0.06713 0.06810 0.06843 Eigenvalues --- 0.07050 0.07089 0.07106 0.07734 0.09467 Eigenvalues --- 0.09564 0.09693 0.10689 0.11579 0.12705 Eigenvalues --- 0.12769 0.16886 0.18246 0.20487 0.26894 Eigenvalues --- 0.28375 0.29748 0.29763 0.31069 0.34007 Eigenvalues --- 0.42366 0.43370 0.43582 0.58934 0.60853 Eigenvalues --- 0.64019 0.66156 0.67259 0.67302 0.76463 Eigenvalues --- 0.99181 1.07742 1.21588 1.21695 1.46730 Eigenvalues --- 1.57600 1.57614 2.94802 RFO step: Lambda=-7.30754709D-04 EMin=-5.12470579D-04 Quartic linear search produced a step of 0.51891. Maximum step size ( 0.482) exceeded in Quadratic search. -- Step size scaled by 0.477 B after Tr= -0.003397 0.004595 0.000757 Rot= 0.999997 -0.001391 0.001799 0.000948 Ang= -0.28 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.66634 -0.00019 0.01076 0.02321 0.04452 -3.62182 Y1 5.48461 0.00052 0.00133 0.00490 0.02042 5.50502 Z1 -0.96820 0.00046 -0.00303 -0.00867 -0.00870 -0.97690 X2 -6.85582 0.00024 0.00036 0.03784 0.04103 -6.81479 Y2 -2.55416 0.00048 0.01488 0.04231 0.08316 -2.47099 Z2 -2.99411 0.00005 -0.00869 -0.02104 -0.06041 -3.05452 X3 -6.06899 -0.00050 -0.00451 -0.01847 -0.00336 -6.07235 Y3 4.08191 -0.00090 0.01674 0.04526 0.08982 4.17173 Z3 -4.21516 0.00035 -0.00467 0.02077 0.00654 -4.20862 X4 2.40002 0.00220 -0.01003 -0.10258 -0.12708 2.27294 Y4 2.24233 0.00077 -0.00014 -0.03433 -0.04599 2.19634 Z4 4.19147 -0.00035 0.01726 0.02269 0.05503 4.24650 X5 5.05604 -0.00165 -0.01572 -0.11567 -0.13982 4.91621 Y5 3.28348 -0.00076 0.01315 0.00506 0.00475 3.28823 Z5 3.06404 0.00166 0.01310 0.04365 0.08437 3.14841 X6 6.95129 -0.00079 -0.01910 -0.12884 -0.15213 6.79916 Y6 4.02877 -0.00018 0.02080 0.05855 0.06442 4.09319 Z6 2.30446 -0.00061 0.01587 0.04093 0.09343 2.39789 X7 4.12088 0.00017 0.00965 0.08074 0.07273 4.19361 Y7 -4.26952 0.00035 -0.00091 0.02775 0.01867 -4.25085 Z7 1.75240 -0.00053 -0.00445 -0.02448 -0.02486 1.72754 X8 5.17127 0.00030 -0.00273 0.02995 0.01908 5.19035 Y8 -2.58715 -0.00058 0.00300 0.00956 0.00742 -2.57974 Z8 0.03230 0.00068 -0.00877 -0.07322 -0.06971 -0.03741 X9 3.63220 -0.00036 -0.01039 -0.02988 -0.04003 3.59216 Y9 -1.31275 0.00031 -0.00399 -0.03434 -0.03576 -1.34852 Z9 -1.66701 -0.00048 -0.00467 -0.05619 -0.05094 -1.71795 X10 1.04093 -0.00053 -0.00677 -0.03409 -0.04178 0.99915 Y10 -1.72423 -0.00017 -0.01325 -0.06423 -0.07023 -1.79446 Z10 -1.65198 0.00029 0.00404 0.01198 0.01537 -1.63661 X11 -0.00831 -0.00053 0.00569 0.01470 0.00994 0.00163 Y11 -3.40864 0.00054 -0.01696 -0.04160 -0.05434 -3.46299 Z11 0.06544 -0.00066 0.00853 0.06278 0.06245 0.12789 X12 1.52977 0.00015 0.01349 0.07473 0.06940 1.59917 Y12 -4.67959 -0.00028 -0.01032 0.00181 -0.01202 -4.69161 Z12 1.76780 0.00044 0.00421 0.04593 0.04363 1.81143 X13 5.31991 0.00010 0.01611 0.12539 0.11731 5.43722 Y13 -5.25869 0.00014 0.00338 0.06269 0.05188 -5.20681 Z13 3.08140 -0.00009 -0.00834 -0.03818 -0.04062 3.04078 X14 7.19003 -0.00006 -0.00556 0.03436 0.02157 7.21159 Y14 -2.25980 -0.00001 0.01008 0.02986 0.03114 -2.22866 Z14 0.02786 -0.00014 -0.01569 -0.12958 -0.12474 -0.09688 X15 4.45037 -0.00018 -0.02004 -0.06860 -0.08098 4.36939 Y15 0.01209 -0.00032 -0.00146 -0.05279 -0.04933 -0.03724 Z15 -2.99443 0.00021 -0.00851 -0.09773 -0.08988 -3.08432 X16 -0.16403 0.00024 -0.01445 -0.06850 -0.07737 -0.24140 Y16 -0.72119 -0.00044 -0.01637 -0.11238 -0.11551 -0.83670 Z16 -2.96787 0.00031 0.00825 0.01884 0.02462 -2.94326 X17 -2.02894 0.00017 0.00813 0.01249 0.00927 -2.01966 Y17 -3.72698 0.00003 -0.02337 -0.06402 -0.07953 -3.80651 Z17 0.07555 0.00006 0.01592 0.11601 0.11484 0.19039 X18 0.70928 0.00012 0.02309 0.11534 0.11217 0.82145 Y18 -5.98903 0.00027 -0.01289 0.01568 -0.00309 -5.99211 Z18 3.10899 -0.00027 0.00779 0.08473 0.07962 3.18861 X19 -7.62334 -0.00079 -0.00497 -0.00611 -0.00655 -7.62989 Y19 1.05121 0.00066 0.01169 0.02720 0.06246 1.11368 Z19 -1.59837 -0.00009 -0.00924 -0.00345 -0.03633 -1.63470 X20 -4.83651 -0.00031 -0.00750 -0.00593 -0.01792 -4.85443 Y20 2.15686 -0.00014 0.00648 0.02269 0.03891 2.19577 Z20 1.46200 -0.00049 -0.00674 0.00624 -0.01111 1.45089 X21 -11.29319 0.00121 -0.00621 -0.01115 -0.01500 -11.30819 Y21 2.01849 -0.00052 0.00698 -0.01034 0.02416 2.04264 Z21 -0.49728 -0.00026 -0.00419 -0.01395 -0.05244 -0.54972 X22 0.15368 0.00107 0.00869 0.00774 0.02993 0.18361 Y22 5.31927 0.00025 -0.01506 -0.07745 -0.08286 5.23642 Z22 -1.89418 -0.00058 -0.00893 -0.04612 -0.03911 -1.93329 X23 -5.18021 -0.00008 0.03202 0.11161 0.15508 -5.02512 Y23 8.81273 -0.00001 0.00623 0.03259 0.05146 8.86418 Z23 0.51486 0.00005 0.00097 0.02069 0.02895 0.54381 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.155085 0.001800 NO RMS Displacement 0.066249 0.001200 NO Predicted change in Energy=-1.963555D-04 Optimization stopped. -- Number of steps exceeded, NStep= 79 -- Flag reset to prevent archiving. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.940142 2.902329 -0.512350 2 17 0 -3.627944 -1.351603 -1.584413 3 17 0 -3.211570 2.160053 -2.230565 4 17 0 1.270038 1.186590 2.218031 5 6 0 2.675540 1.737542 1.621422 6 7 0 3.678463 2.131932 1.219467 7 6 0 2.180676 -2.259332 0.927333 8 6 0 2.736516 -1.369062 0.017094 9 6 0 1.922075 -0.694680 -0.882143 10 6 0 0.550837 -0.912424 -0.874189 11 6 0 -0.004399 -1.803776 0.034629 12 6 0 0.809521 -2.476333 0.935480 13 1 0 2.815176 -2.782780 1.630608 14 1 0 3.804798 -1.195835 0.014740 15 1 0 2.355035 0.006398 -1.584587 16 1 0 -0.086801 -0.381636 -1.570532 17 1 0 -1.073666 -1.972231 0.039981 18 1 0 0.375333 -3.169256 1.645208 19 13 0 -4.034096 0.556279 -0.845821 20 17 0 -2.559370 1.141359 0.773658 21 17 0 -5.976097 1.068137 -0.263149 22 17 0 0.081324 2.814839 -1.002357 23 17 0 -2.741247 4.663493 0.272452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.700418 0.000000 3 Cl 2.262690 3.594803 0.000000 4 Cl 4.550164 6.700092 6.389244 0.000000 5 C 5.216727 7.717130 7.048006 1.623246 0.000000 6 N 5.929707 8.566233 7.705587 2.773322 1.150202 7 C 6.759924 6.393192 7.653731 3.790718 4.086765 8 C 6.355802 6.562886 7.272300 3.677776 3.496937 9 C 5.290741 5.632712 6.026778 3.684482 3.570889 10 C 4.570366 4.261397 5.043369 3.805909 4.214826 11 C 5.117979 3.994476 5.579336 3.915830 4.716028 12 C 6.211832 5.225512 6.905729 3.908199 4.659322 13 H 7.715295 7.341554 8.698386 4.299816 4.522487 14 H 7.076518 7.604420 8.095233 4.117699 3.530063 15 H 5.290053 6.135162 6.003550 4.126739 3.657605 16 H 3.916510 3.671610 4.081668 4.318976 4.723347 17 H 4.981685 3.090011 5.177044 4.496110 5.506353 18 H 6.846942 5.455322 7.502601 4.483527 5.419241 19 Al 3.162245 2.085783 2.272919 6.157785 7.245819 20 Cl 2.266776 3.594052 3.238589 4.092996 5.336517 21 Cl 4.440190 3.621422 3.564494 7.660075 8.879782 22 Cl 2.081847 5.608626 3.574967 3.799360 3.843793 23 Cl 2.087914 6.357323 3.571205 5.653719 6.302579 6 7 8 9 10 6 N 0.000000 7 C 4.648861 0.000000 8 C 3.819676 1.389270 0.000000 9 C 3.935912 2.406078 1.388068 0.000000 10 C 4.840821 2.777772 2.404184 1.388442 0.000000 11 C 5.518796 2.403956 2.775229 2.404551 1.388793 12 C 5.435769 1.388244 2.404743 2.777736 2.405750 13 H 5.006865 1.082213 2.146674 3.386991 3.859983 14 H 3.541378 2.145139 1.082238 2.144808 3.385082 15 H 3.759265 3.387280 2.145413 1.082770 2.145701 16 H 5.317832 3.860896 3.386249 2.146499 1.083148 17 H 6.388903 3.385345 3.857697 3.384807 2.144273 18 H 6.260552 2.145360 3.386242 3.860497 3.386953 19 Al 8.138284 7.049477 7.091738 6.086230 4.814509 20 Cl 6.331709 5.835782 5.909400 5.118209 4.075146 21 Cl 9.825494 8.889445 9.051414 8.116144 6.848127 22 Cl 4.282788 5.820497 5.059086 3.964787 3.758904 23 Cl 6.965509 8.519372 8.152473 7.196505 6.575976 11 12 13 14 15 11 C 0.000000 12 C 1.387923 0.000000 13 H 3.384612 2.144706 0.000000 14 H 3.857456 3.385132 2.471593 0.000000 15 H 3.386077 3.860479 4.281205 2.470834 0.000000 16 H 2.146116 3.386922 4.943102 4.280251 2.472516 17 H 1.082469 2.145328 4.279039 4.939923 4.279041 18 H 2.145389 1.082763 2.470306 4.279491 4.943235 19 Al 4.752211 5.985849 8.012149 8.078287 6.455164 20 Cl 3.968358 4.946040 6.709618 6.822101 5.567839 21 Cl 6.633079 7.748844 9.782758 10.043340 8.501838 22 Cl 4.734374 5.681723 6.763120 5.566350 3.660068 23 Cl 7.026555 8.001543 9.389644 8.789132 7.149072 16 17 18 19 20 16 H 0.000000 17 H 2.469341 0.000000 18 H 4.280814 2.471684 0.000000 19 Al 4.121411 3.992762 6.287121 0.000000 20 Cl 3.732069 3.527045 5.287105 2.267124 0.000000 21 Cl 6.204425 5.776638 7.870069 2.091141 3.571324 22 Cl 3.250929 5.033539 6.550224 4.697050 3.595556 23 Cl 5.991328 6.846000 8.541047 4.448731 3.562263 21 22 23 21 Cl 0.000000 22 Cl 6.347420 0.000000 23 Cl 4.865975 3.606878 0.000000 Stoichiometry C7H6Al2Cl7N Framework group C1[X(C7H6Al2Cl7N)] Deg. of freedom 63 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 13 0 1.145704 -1.627625 -0.367326 2 17 0 1.919251 3.006121 -0.522086 3 17 0 2.563595 -0.363311 -1.596497 4 17 0 -2.949179 -1.105983 1.546783 5 6 0 -3.986627 -1.846076 0.541351 6 7 0 -4.732294 -2.379175 -0.153452 7 6 0 -4.358118 2.221340 0.400767 8 6 0 -4.438440 1.388544 -0.708318 9 6 0 -3.290175 1.058845 -1.415083 10 6 0 -2.060424 1.564426 -1.015242 11 6 0 -1.980601 2.398360 0.092425 12 6 0 -3.128306 2.726156 0.800699 13 1 0 -5.252853 2.475897 0.953791 14 1 0 -5.396514 0.990593 -1.016490 15 1 0 -3.352403 0.401769 -2.273436 16 1 0 -1.162567 1.302374 -1.561494 17 1 0 -1.021124 2.791450 0.403269 18 1 0 -3.064627 3.374483 1.665564 19 13 0 2.601631 1.138837 0.108866 20 17 0 0.977280 -0.002390 1.203825 21 17 0 4.412055 0.973772 1.142302 22 17 0 -0.655072 -1.903276 -1.374951 23 17 0 2.150715 -3.275385 0.429056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2718738 0.1408375 0.1098665 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.77337-101.74634-101.74549-101.69405-101.69288 Alpha occ. eigenvalues -- -101.69203-101.69156 -56.26748 -56.26573 -14.46031 Alpha occ. eigenvalues -- -10.38946 -10.29045 -10.29016 -10.29005 -10.28958 Alpha occ. eigenvalues -- -10.28943 -10.28910 -9.65713 -9.63387 -9.63305 Alpha occ. eigenvalues -- -9.58147 -9.58037 -9.57943 -9.57903 -7.40481 Alpha occ. eigenvalues -- -7.39434 -7.39430 -7.37572 -7.37511 -7.37490 Alpha occ. eigenvalues -- -7.37430 -7.37229 -7.37148 -7.32451 -7.32340 Alpha occ. eigenvalues -- -7.32247 -7.32205 -7.32083 -7.32067 -7.31974 Alpha occ. eigenvalues -- -7.31956 -7.31877 -7.31864 -7.31838 -7.31825 Alpha occ. eigenvalues -- -4.33415 -4.33264 -2.87491 -2.87363 -2.87339 Alpha occ. eigenvalues -- -2.87210 -2.87190 -2.87042 -1.06445 -1.00446 Alpha occ. eigenvalues -- -0.99084 -0.96623 -0.96262 -0.92781 -0.92447 Alpha occ. eigenvalues -- -0.91672 -0.91619 -0.84997 -0.84965 -0.69984 Alpha occ. eigenvalues -- -0.69974 -0.66035 -0.61927 -0.58279 -0.58217 Alpha occ. eigenvalues -- -0.54980 -0.53834 -0.53152 -0.52982 -0.52665 Alpha occ. eigenvalues -- -0.51254 -0.50982 -0.50741 -0.50605 -0.48905 Alpha occ. eigenvalues -- -0.48422 -0.47831 -0.47521 -0.46916 -0.46410 Alpha occ. eigenvalues -- -0.45286 -0.43565 -0.43547 -0.43128 -0.42749 Alpha occ. eigenvalues -- -0.42650 -0.42355 -0.42310 -0.41706 -0.41607 Alpha occ. eigenvalues -- -0.41468 -0.41389 -0.41142 -0.33718 -0.33663 Alpha virt. eigenvalues -- 0.03789 0.05023 0.05070 0.05572 0.06089 Alpha virt. eigenvalues -- 0.07224 0.08159 0.08342 0.09316 0.09986 Alpha virt. eigenvalues -- 0.10140 0.11910 0.12621 0.12918 0.14140 Alpha virt. eigenvalues -- 0.16048 0.16128 0.16586 0.17376 0.17934 Alpha virt. eigenvalues -- 0.18186 0.19080 0.19257 0.19930 0.20012 Alpha virt. eigenvalues -- 0.20896 0.21845 0.22122 0.22674 0.24279 Alpha virt. eigenvalues -- 0.24525 0.25093 0.25845 0.26103 0.27016 Alpha virt. eigenvalues -- 0.27505 0.28257 0.28857 0.28926 0.29234 Alpha virt. eigenvalues -- 0.29488 0.30090 0.30603 0.30790 0.31154 Alpha virt. eigenvalues -- 0.31458 0.32116 0.32912 0.33618 0.33892 Alpha virt. eigenvalues -- 0.34496 0.35148 0.35588 0.36520 0.36957 Alpha virt. eigenvalues -- 0.37324 0.38692 0.38950 0.39264 0.40134 Alpha virt. eigenvalues -- 0.40348 0.40952 0.41208 0.41371 0.41607 Alpha virt. eigenvalues -- 0.41835 0.42364 0.42763 0.43579 0.43943 Alpha virt. eigenvalues -- 0.44725 0.44824 0.46428 0.46775 0.47253 Alpha virt. eigenvalues -- 0.47536 0.47970 0.48237 0.49238 0.49864 Alpha virt. eigenvalues -- 0.50183 0.50594 0.51664 0.51894 0.52015 Alpha virt. eigenvalues -- 0.52260 0.52602 0.52762 0.53595 0.54131 Alpha virt. eigenvalues -- 0.54786 0.54893 0.55539 0.56113 0.56280 Alpha virt. eigenvalues -- 0.56810 0.57322 0.57786 0.58265 0.58405 Alpha virt. eigenvalues -- 0.59192 0.59906 0.59963 0.60720 0.60870 Alpha virt. eigenvalues -- 0.61760 0.61993 0.62567 0.63366 0.64182 Alpha virt. eigenvalues -- 0.65144 0.65509 0.66109 0.66371 0.66564 Alpha virt. eigenvalues -- 0.66786 0.67838 0.68518 0.69148 0.69687 Alpha virt. eigenvalues -- 0.70452 0.71892 0.72439 0.72867 0.73515 Alpha virt. eigenvalues -- 0.74458 0.74907 0.75464 0.75794 0.76478 Alpha virt. eigenvalues -- 0.76920 0.77237 0.78714 0.79436 0.81026 Alpha virt. eigenvalues -- 0.81378 0.81961 0.82477 0.83100 0.84006 Alpha virt. eigenvalues -- 0.84411 0.84573 0.84895 0.85748 0.86231 Alpha virt. eigenvalues -- 0.87092 0.87392 0.87630 0.88365 0.89106 Alpha virt. eigenvalues -- 0.89719 0.92305 0.92998 0.94401 0.95355 Alpha virt. eigenvalues -- 0.96957 0.97913 1.00041 1.01413 1.01564 Alpha virt. eigenvalues -- 1.05057 1.05525 1.06868 1.07336 1.07502 Alpha virt. eigenvalues -- 1.07866 1.08399 1.08635 1.09453 1.10397 Alpha virt. eigenvalues -- 1.11123 1.11564 1.11986 1.12593 1.13104 Alpha virt. eigenvalues -- 1.13769 1.14525 1.14961 1.15471 1.16212 Alpha virt. eigenvalues -- 1.16428 1.17551 1.17838 1.18122 1.18646 Alpha virt. eigenvalues -- 1.18872 1.19402 1.19918 1.20517 1.21099 Alpha virt. eigenvalues -- 1.22230 1.22439 1.24595 1.25725 1.26615 Alpha virt. eigenvalues -- 1.26911 1.28241 1.28563 1.30164 1.31570 Alpha virt. eigenvalues -- 1.32280 1.32602 1.33892 1.35235 1.36413 Alpha virt. eigenvalues -- 1.37721 1.38744 1.39099 1.41483 1.43643 Alpha virt. eigenvalues -- 1.44056 1.45053 1.45695 1.46197 1.48185 Alpha virt. eigenvalues -- 1.51505 1.54904 1.55478 1.58250 1.58902 Alpha virt. eigenvalues -- 1.60708 1.62375 1.65185 1.66617 1.66937 Alpha virt. eigenvalues -- 1.67335 1.68460 1.69541 1.71071 1.71539 Alpha virt. eigenvalues -- 1.76471 1.77509 1.81273 1.81654 1.82376 Alpha virt. eigenvalues -- 1.82464 1.83317 1.83723 1.84168 1.84884 Alpha virt. eigenvalues -- 1.85128 1.86009 1.86185 1.86577 1.87207 Alpha virt. eigenvalues -- 1.87628 1.87977 1.88194 1.88792 1.88946 Alpha virt. eigenvalues -- 1.89352 1.89797 1.90268 1.91653 1.91821 Alpha virt. eigenvalues -- 1.93936 1.95027 1.95161 1.95663 1.96199 Alpha virt. eigenvalues -- 1.96886 1.97228 1.98048 1.98620 1.99152 Alpha virt. eigenvalues -- 1.99997 2.00326 2.00867 2.01547 2.01699 Alpha virt. eigenvalues -- 2.02499 2.02777 2.04011 2.04826 2.06185 Alpha virt. eigenvalues -- 2.06300 2.06748 2.08321 2.08955 2.10395 Alpha virt. eigenvalues -- 2.10457 2.10659 2.11354 2.12485 2.12631 Alpha virt. eigenvalues -- 2.13119 2.13338 2.13484 2.13770 2.14339 Alpha virt. eigenvalues -- 2.14742 2.14747 2.15224 2.15398 2.15539 Alpha virt. eigenvalues -- 2.16458 2.16519 2.17012 2.17273 2.17376 Alpha virt. eigenvalues -- 2.17708 2.17932 2.18762 2.19001 2.20156 Alpha virt. eigenvalues -- 2.22966 2.25000 2.25305 2.25742 2.26472 Alpha virt. eigenvalues -- 2.27057 2.28034 2.28292 2.31252 2.31446 Alpha virt. eigenvalues -- 2.31879 2.32480 2.33015 2.33216 2.33766 Alpha virt. eigenvalues -- 2.34167 2.34590 2.35207 2.35576 2.36291 Alpha virt. eigenvalues -- 2.36431 2.36665 2.37044 2.37736 2.38031 Alpha virt. eigenvalues -- 2.38133 2.38943 2.39268 2.39385 2.40104 Alpha virt. eigenvalues -- 2.41324 2.42070 2.42515 2.43504 2.45100 Alpha virt. eigenvalues -- 2.45378 2.46167 2.46635 2.47324 2.47911 Alpha virt. eigenvalues -- 2.48853 2.49369 2.50135 2.52364 2.53708 Alpha virt. eigenvalues -- 2.54343 2.55073 2.55698 2.57108 2.60408 Alpha virt. eigenvalues -- 2.60648 2.61184 2.62078 2.66816 2.68020 Alpha virt. eigenvalues -- 2.69494 2.70968 2.71164 2.71565 2.72580 Alpha virt. eigenvalues -- 2.73039 2.73263 2.73910 2.77600 2.78454 Alpha virt. eigenvalues -- 2.78793 2.82106 2.83685 2.84388 2.84887 Alpha virt. eigenvalues -- 2.85085 2.85253 2.85945 2.86378 2.90076 Alpha virt. eigenvalues -- 2.90685 2.91333 2.91831 2.97172 2.97910 Alpha virt. eigenvalues -- 2.98412 2.98534 3.00366 3.00601 3.01627 Alpha virt. eigenvalues -- 3.06161 3.06312 3.06475 3.09736 3.10981 Alpha virt. eigenvalues -- 3.13346 3.13878 3.14242 3.14494 3.14791 Alpha virt. eigenvalues -- 3.15314 3.16086 3.17006 3.21194 3.21580 Alpha virt. eigenvalues -- 3.23130 3.23506 3.25525 3.26730 3.28289 Alpha virt. eigenvalues -- 3.29467 3.31548 3.31975 3.32456 3.35115 Alpha virt. eigenvalues -- 3.36302 3.39703 3.39881 3.39995 3.40057 Alpha virt. eigenvalues -- 3.40599 3.40748 3.42155 3.43510 3.49431 Alpha virt. eigenvalues -- 3.49784 3.49917 3.50192 3.53908 3.59501 Alpha virt. eigenvalues -- 3.59585 3.63318 3.64463 3.65074 3.68060 Alpha virt. eigenvalues -- 3.69642 3.71543 3.72120 3.77331 3.84734 Alpha virt. eigenvalues -- 3.85439 3.85719 3.86124 3.86630 3.86652 Alpha virt. eigenvalues -- 3.86926 3.88806 3.89496 3.90840 3.91643 Alpha virt. eigenvalues -- 3.91944 3.92240 3.93369 3.94696 3.94960 Alpha virt. eigenvalues -- 3.96900 3.97103 3.98534 4.00015 4.01688 Alpha virt. eigenvalues -- 4.02806 4.03706 4.03721 4.07647 4.07713 Alpha virt. eigenvalues -- 4.15935 4.18651 4.19175 4.23818 4.24401 Alpha virt. eigenvalues -- 4.25039 4.30613 4.32143 4.32666 4.32973 Alpha virt. eigenvalues -- 4.36063 4.36220 4.40463 4.40887 4.40981 Alpha virt. eigenvalues -- 4.41475 4.41892 4.49452 4.55674 4.55998 Alpha virt. eigenvalues -- 4.57526 4.57722 4.63969 4.67860 4.68213 Alpha virt. eigenvalues -- 4.69061 4.74201 4.74536 4.75496 4.76388 Alpha virt. eigenvalues -- 4.81108 4.84972 4.85266 4.85973 4.86941 Alpha virt. eigenvalues -- 4.87012 4.91103 4.96715 5.07962 5.08116 Alpha virt. eigenvalues -- 5.11367 5.12317 5.14989 5.22584 5.22831 Alpha virt. eigenvalues -- 5.30394 5.31061 5.31135 5.44636 5.45253 Alpha virt. eigenvalues -- 5.51798 5.53656 5.55667 5.63910 5.63927 Alpha virt. eigenvalues -- 5.65696 5.67097 5.68455 5.87519 5.87675 Alpha virt. eigenvalues -- 5.91944 5.94868 6.26565 6.26633 6.31921 Alpha virt. eigenvalues -- 6.89838 7.80027 7.86274 8.09671 8.10669 Alpha virt. eigenvalues -- 8.13403 8.13675 8.13895 8.14583 8.15386 Alpha virt. eigenvalues -- 8.16010 8.16999 8.17870 8.18454 8.18612 Alpha virt. eigenvalues -- 8.18898 8.19910 8.20356 8.21487 8.22251 Alpha virt. eigenvalues -- 8.22848 8.23931 8.25092 8.25763 8.27302 Alpha virt. eigenvalues -- 8.28730 8.29730 8.29824 8.30295 8.30325 Alpha virt. eigenvalues -- 8.32464 8.33022 8.34480 8.34872 8.35573 Alpha virt. eigenvalues -- 8.36279 8.45960 8.49734 9.43479 9.46692 Alpha virt. eigenvalues -- 9.49020 9.54505 9.55880 9.60644 10.80995 Alpha virt. eigenvalues -- 10.83261 10.84351 10.85880 10.86177 10.86848 Alpha virt. eigenvalues -- 10.87627 10.88472 10.88864 10.90253 10.92446 Alpha virt. eigenvalues -- 10.94475 11.03707 11.08127 11.09318 11.10322 Alpha virt. eigenvalues -- 11.20992 11.23213 11.27624 11.28788 11.44294 Alpha virt. eigenvalues -- 22.49519 22.68003 23.28489 23.29059 23.39299 Alpha virt. eigenvalues -- 23.39484 24.25568 24.95289 24.99261 25.04055 Alpha virt. eigenvalues -- 25.23216 25.29902 25.48630 26.63596 32.23554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 10.929546 -0.001526 0.276977 0.002364 -0.000293 -0.000061 2 Cl -0.001526 16.778518 -0.011488 0.000000 0.000000 0.000000 3 Cl 0.276977 -0.011488 16.633478 -0.000001 0.000002 -0.000000 4 Cl 0.002364 0.000000 -0.000001 16.516547 0.401388 -0.050411 5 C -0.000293 0.000000 0.000002 0.401388 4.782584 0.857739 6 N -0.000061 0.000000 -0.000000 -0.050411 0.857739 6.286615 7 C 0.000031 -0.000016 0.000001 0.003808 -0.001834 -0.000631 8 C -0.000110 0.000012 -0.000003 -0.004769 0.003008 -0.001738 9 C 0.000035 -0.000177 -0.000056 -0.000820 0.001383 -0.001248 10 C 0.000414 -0.000547 0.000002 0.001690 -0.002000 -0.000209 11 C 0.000470 -0.004804 0.000054 -0.002161 0.000085 0.000054 12 C -0.000066 0.000044 -0.000002 -0.002714 0.000138 0.000072 13 H 0.000000 0.000000 0.000000 0.000071 -0.000043 -0.000012 14 H -0.000002 0.000000 0.000000 -0.000200 0.000452 0.001120 15 H 0.000067 -0.000003 0.000002 -0.000263 0.000680 0.000597 16 H 0.000297 0.001756 0.000044 0.000026 -0.000083 -0.000007 17 H 0.000135 0.005694 0.000119 -0.000189 0.000004 0.000001 18 H -0.000003 -0.000005 -0.000000 -0.000179 0.000007 0.000001 19 Al 0.014163 0.479941 0.272298 -0.000020 -0.000001 -0.000000 20 Cl 0.270734 -0.012282 -0.038711 -0.000499 -0.000033 -0.000001 21 Cl -0.000756 -0.014239 -0.013737 0.000000 0.000000 0.000000 22 Cl 0.481235 0.000006 -0.011859 -0.003247 0.003953 -0.000616 23 Cl 0.488507 -0.000005 -0.013419 -0.000012 -0.000007 0.000000 7 8 9 10 11 12 1 Al 0.000031 -0.000110 0.000035 0.000414 0.000470 -0.000066 2 Cl -0.000016 0.000012 -0.000177 -0.000547 -0.004804 0.000044 3 Cl 0.000001 -0.000003 -0.000056 0.000002 0.000054 -0.000002 4 Cl 0.003808 -0.004769 -0.000820 0.001690 -0.002161 -0.002714 5 C -0.001834 0.003008 0.001383 -0.002000 0.000085 0.000138 6 N -0.000631 -0.001738 -0.001248 -0.000209 0.000054 0.000072 7 C 4.949485 0.441723 -0.046164 -0.037901 -0.041765 0.475517 8 C 0.441723 5.038277 0.424459 -0.029435 -0.045387 -0.034664 9 C -0.046164 0.424459 5.002416 0.427566 -0.031569 -0.028672 10 C -0.037901 -0.029435 0.427566 5.043919 0.414342 -0.035173 11 C -0.041765 -0.045387 -0.031569 0.414342 4.984462 0.483715 12 C 0.475517 -0.034664 -0.028672 -0.035173 0.483715 4.902494 13 H 0.443270 -0.039732 0.007184 -0.002430 0.008542 -0.037835 14 H -0.039784 0.452112 -0.045522 0.009244 -0.003247 0.008179 15 H 0.008367 -0.040615 0.452647 -0.045357 0.009060 -0.003146 16 H -0.001589 0.005525 -0.029723 0.433186 -0.036346 0.005388 17 H 0.005113 -0.001283 0.003866 -0.049626 0.426200 -0.011642 18 H -0.035300 0.006767 -0.002146 0.007368 -0.035690 0.438931 19 Al -0.000024 0.000022 -0.000231 0.000659 -0.000083 0.000175 20 Cl -0.000067 0.000036 -0.000254 -0.000216 -0.001212 0.000474 21 Cl 0.000000 0.000000 -0.000000 -0.000001 0.000012 -0.000000 22 Cl 0.000159 -0.001027 -0.003164 -0.001922 0.000488 -0.000105 23 Cl 0.000000 -0.000000 0.000005 -0.000018 0.000009 -0.000000 13 14 15 16 17 18 1 Al 0.000000 -0.000002 0.000067 0.000297 0.000135 -0.000003 2 Cl 0.000000 0.000000 -0.000003 0.001756 0.005694 -0.000005 3 Cl 0.000000 0.000000 0.000002 0.000044 0.000119 -0.000000 4 Cl 0.000071 -0.000200 -0.000263 0.000026 -0.000189 -0.000179 5 C -0.000043 0.000452 0.000680 -0.000083 0.000004 0.000007 6 N -0.000012 0.001120 0.000597 -0.000007 0.000001 0.000001 7 C 0.443270 -0.039784 0.008367 -0.001589 0.005113 -0.035300 8 C -0.039732 0.452112 -0.040615 0.005525 -0.001283 0.006767 9 C 0.007184 -0.045522 0.452647 -0.029723 0.003866 -0.002146 10 C -0.002430 0.009244 -0.045357 0.433186 -0.049626 0.007368 11 C 0.008542 -0.003247 0.009060 -0.036346 0.426200 -0.035690 12 C -0.037835 0.008179 -0.003146 0.005388 -0.011642 0.438931 13 H 0.488549 -0.004300 -0.000120 0.000039 -0.000198 -0.004110 14 H -0.004300 0.484690 -0.004340 -0.000133 0.000038 -0.000123 15 H -0.000120 -0.004340 0.485998 -0.003839 -0.000072 0.000026 16 H 0.000039 -0.000133 -0.003839 0.492646 -0.004609 -0.000106 17 H -0.000198 0.000038 -0.000072 -0.004609 0.493518 -0.003391 18 H -0.004110 -0.000123 0.000026 -0.000106 -0.003391 0.486511 19 Al 0.000000 0.000000 -0.000014 0.000636 0.000222 -0.000003 20 Cl -0.000001 0.000000 0.000008 -0.001104 0.000206 0.000001 21 Cl 0.000000 0.000000 0.000000 -0.000014 -0.000024 0.000000 22 Cl 0.000000 -0.000014 0.002235 0.001112 0.000016 -0.000000 23 Cl 0.000000 -0.000000 0.000001 -0.000021 0.000001 -0.000000 19 20 21 22 23 1 Al 0.014163 0.270734 -0.000756 0.481235 0.488507 2 Cl 0.479941 -0.012282 -0.014239 0.000006 -0.000005 3 Cl 0.272298 -0.038711 -0.013737 -0.011859 -0.013419 4 Cl -0.000020 -0.000499 0.000000 -0.003247 -0.000012 5 C -0.000001 -0.000033 0.000000 0.003953 -0.000007 6 N -0.000000 -0.000001 0.000000 -0.000616 0.000000 7 C -0.000024 -0.000067 0.000000 0.000159 0.000000 8 C 0.000022 0.000036 0.000000 -0.001027 -0.000000 9 C -0.000231 -0.000254 -0.000000 -0.003164 0.000005 10 C 0.000659 -0.000216 -0.000001 -0.001922 -0.000018 11 C -0.000083 -0.001212 0.000012 0.000488 0.000009 12 C 0.000175 0.000474 -0.000000 -0.000105 -0.000000 13 H 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000014 -0.000000 15 H -0.000014 0.000008 0.000000 0.002235 0.000001 16 H 0.000636 -0.001104 -0.000014 0.001112 -0.000021 17 H 0.000222 0.000206 -0.000024 0.000016 0.000001 18 H -0.000003 0.000001 0.000000 -0.000000 -0.000000 19 Al 10.926091 0.274790 0.486420 -0.001590 -0.001103 20 Cl 0.274790 16.644155 -0.013924 -0.012169 -0.014064 21 Cl 0.486420 -0.013924 16.781248 -0.000005 -0.000029 22 Cl -0.001590 -0.012169 -0.000005 16.779246 -0.014316 23 Cl -0.001103 -0.014064 -0.000029 -0.014316 16.777380 Mulliken charges: 1 1 Al 0.537841 2 Cl -0.220877 3 Cl -0.093699 4 Cl 0.139591 5 C -0.047127 6 N -0.091265 7 C -0.122401 8 C -0.173177 9 C -0.129813 10 C -0.133556 11 C -0.125226 12 C -0.161108 13 H 0.141125 14 H 0.141830 15 H 0.138082 16 H 0.136918 17 H 0.135902 18 H 0.141444 19 Al 0.547652 20 Cl -0.095865 21 Cl -0.224950 22 Cl -0.218414 23 Cl -0.222907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537841 2 Cl -0.220877 3 Cl -0.093699 4 Cl 0.139591 5 C -0.047127 6 N -0.091265 7 C 0.018724 8 C -0.031347 9 C 0.008269 10 C 0.003363 11 C 0.010676 12 C -0.019664 19 Al 0.547652 20 Cl -0.095865 21 Cl -0.224950 22 Cl -0.218414 23 Cl -0.222907 Electronic spatial extent (au): = 9407.6095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1071 Y= 2.1796 Z= 2.0389 Tot= 3.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.2763 YY= -177.4843 ZZ= -151.7549 XY= -12.3324 XZ= -15.5687 YZ= 1.8993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1045 YY= -7.3124 ZZ= 18.4169 XY= -12.3324 XZ= -15.5687 YZ= 1.8993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.1393 YYY= 7.0065 ZZZ= 11.3270 XYY= 32.8285 XXY= 60.8588 XXZ= 11.8722 XZZ= 4.8316 YZZ= -6.1849 YYZ= 26.3787 XYZ= 2.4843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8395.7450 YYYY= -3786.7559 ZZZZ= -1101.7324 XXXY= -407.4274 XXXZ= -251.2690 YYYX= -37.7407 YYYZ= 41.7647 ZZZX= -52.4691 ZZZY= 9.6773 XXYY= -2172.1079 XXZZ= -1451.9618 YYZZ= -777.6774 XXYZ= -5.1203 YYXZ= -99.1400 ZZXY= 9.6784 N-N= 2.430086979725D+03 E-N=-1.443255450234D+04 KE= 4.024851268382D+03 ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g16-c01-avx/g16/l9999.exe at Sat Nov 28 09:42:08 2020. Job cpu time: 10 days 21 hours 23 minutes 6.1 seconds. Elapsed time: 0 days 13 hours 19 minutes 42.8 seconds. File lengths (MBytes): RWF= 431 Int= 0 D2E= 0 Chk= 38 Scr= 1