Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Default route: MaxDisk=10GB --------------------------------------------------------- # opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- fragment_opt_freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Br 0. 0. 1.72211 Cl 0. 1.79088 -1.58101 Cl 0. -1.79088 -1.58101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2236 estimate D2E/DX2 ! ! R2 R(1,3) 2.0911 estimate D2E/DX2 ! ! R3 R(1,4) 2.0911 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.0811 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0811 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.8379 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501496 2 35 0 0.000000 0.000000 1.722112 3 17 0 0.000000 1.790875 -1.581014 4 17 0 0.000000 -1.790875 -1.581014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.223608 0.000000 3 Cl 2.091074 3.757376 0.000000 4 Cl 2.091074 3.757376 3.581750 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501496 2 35 0 0.000000 0.000000 1.722112 3 17 0 0.000000 1.790875 -1.581014 4 17 0 0.000000 -1.790875 -1.581014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530730 1.2182035 0.7906894 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 36.6677331872 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.10D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -45.2113104015 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 3.7353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.85917 -0.84230 -0.80653 -0.47816 -0.41576 Alpha occ. eigenvalues -- -0.41170 -0.38320 -0.35827 -0.35614 -0.35360 Alpha occ. eigenvalues -- -0.34093 -0.33172 Alpha virt. eigenvalues -- -0.08524 -0.07696 0.04040 0.05119 0.15531 Alpha virt. eigenvalues -- 0.18291 0.19900 0.46679 0.49835 0.52932 Alpha virt. eigenvalues -- 0.63866 0.65171 0.70581 0.72799 0.74039 Alpha virt. eigenvalues -- 0.74726 3.59690 7.53194 7.55628 18.83075 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.85917 -0.84230 -0.80653 -0.47816 -0.41576 1 1 Al 1S 0.14217 0.00000 0.06378 0.34464 0.00000 2 2S -0.00756 0.00000 0.00694 0.15362 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.10015 0.00000 0.00000 0.30247 5 3PZ -0.04234 0.00000 0.09412 -0.00447 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.02077 0.00000 0.00000 -0.00692 8 4PZ 0.00880 0.00000 -0.01769 -0.00201 0.00000 9 2 Br 1S 0.04517 0.00000 0.26999 -0.06594 0.00000 10 2S 0.11714 0.00000 0.71294 -0.21514 0.00000 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00501 0.00000 0.00000 0.11665 13 3PZ -0.02430 0.00000 -0.09432 -0.19726 0.00000 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 -0.00111 0.00000 0.00000 0.09935 16 4PZ -0.01643 0.00000 -0.04434 -0.15101 0.00000 17 3 Cl 1S 0.39037 0.41453 -0.08611 -0.14488 -0.10220 18 2S 0.26854 0.28893 -0.06224 -0.15929 -0.11945 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY -0.06194 -0.05407 0.01008 -0.19670 -0.23264 21 3PZ 0.03518 0.03656 -0.00085 0.11713 0.23336 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY -0.04431 -0.03853 0.00192 -0.17686 -0.19548 24 4PZ 0.02816 0.02291 -0.00136 0.10475 0.20710 25 4 Cl 1S 0.39037 -0.41453 -0.08611 -0.14488 0.10220 26 2S 0.26854 -0.28893 -0.06224 -0.15929 0.11945 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.06194 -0.05407 -0.01008 0.19670 -0.23264 29 3PZ 0.03518 -0.03656 -0.00085 0.11713 -0.23336 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.04431 -0.03853 -0.00192 0.17686 -0.19548 32 4PZ 0.02816 -0.02291 -0.00136 0.10475 -0.20710 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.41170 -0.38320 -0.35827 -0.35614 -0.35360 1 1 Al 1S -0.02770 0.00000 -0.01599 0.00000 0.00000 2 2S -0.01154 0.00000 -0.01848 0.00000 0.00000 3 3PX 0.00000 0.21087 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01834 5 3PZ -0.31563 0.00000 -0.04248 0.00000 0.00000 6 4PX 0.00000 0.10605 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.10602 8 4PZ -0.00260 0.00000 0.10974 0.00000 0.00000 9 2 Br 1S 0.06078 0.00000 0.01005 0.00000 0.00000 10 2S 0.20488 0.00000 0.00004 0.00000 0.00000 11 3PX 0.00000 0.17818 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.22782 13 3PZ 0.35758 0.00000 0.23842 0.00000 0.00000 14 4PX 0.00000 0.13490 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.20698 16 4PZ 0.25758 0.00000 0.21320 0.00000 0.00000 17 3 Cl 1S -0.04931 0.00000 -0.00717 0.00000 0.00492 18 2S -0.06189 0.00000 0.02110 0.00000 -0.03944 19 3PX 0.00000 0.31799 0.00000 0.37261 0.00000 20 3PY -0.22229 0.00000 0.07599 0.00000 0.27890 21 3PZ -0.05368 0.00000 0.33049 0.00000 0.19832 22 4PX 0.00000 0.31427 0.00000 0.41089 0.00000 23 4PY -0.19621 0.00000 0.07435 0.00000 0.30651 24 4PZ -0.06470 0.00000 0.35357 0.00000 0.19373 25 4 Cl 1S -0.04931 0.00000 -0.00717 0.00000 -0.00492 26 2S -0.06189 0.00000 0.02110 0.00000 0.03944 27 3PX 0.00000 0.31799 0.00000 -0.37261 0.00000 28 3PY 0.22229 0.00000 -0.07599 0.00000 0.27890 29 3PZ -0.05368 0.00000 0.33049 0.00000 -0.19832 30 4PX 0.00000 0.31427 0.00000 -0.41089 0.00000 31 4PY 0.19621 0.00000 -0.07435 0.00000 0.30651 32 4PZ -0.06470 0.00000 0.35357 0.00000 -0.19373 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.34093 -0.33172 -0.08524 -0.07696 0.04040 1 1 Al 1S 0.00000 0.00000 0.43381 0.00000 0.00000 2 2S 0.00000 0.00000 1.14513 0.00000 0.00000 3 3PX 0.05378 0.00000 0.00000 0.62030 0.00000 4 3PY 0.00000 0.02549 0.00000 0.00000 0.44056 5 3PZ 0.00000 0.00000 0.02657 0.00000 0.00000 6 4PX 0.01649 0.00000 0.00000 0.57220 0.00000 7 4PY 0.00000 0.03706 0.00000 0.00000 1.37236 8 4PZ 0.00000 0.00000 -0.01487 0.00000 0.00000 9 2 Br 1S 0.00000 0.00000 -0.07266 0.00000 0.00000 10 2S 0.00000 0.00000 -0.38016 0.00000 0.00000 11 3PX 0.50242 0.00000 0.00000 -0.18446 0.00000 12 3PY 0.00000 0.48409 0.00000 0.00000 -0.20290 13 3PZ 0.00000 0.00000 0.26175 0.00000 0.00000 14 4PX 0.49153 0.00000 0.00000 -0.26306 0.00000 15 4PY 0.00000 0.44837 0.00000 0.00000 -0.34471 16 4PZ 0.00000 0.00000 0.44304 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00173 -0.12074 0.00000 -0.15602 18 2S 0.00000 -0.02050 -0.33073 0.00000 -0.60756 19 3PX -0.14647 0.00000 0.00000 -0.17347 0.00000 20 3PY 0.00000 -0.06278 0.17940 0.00000 0.03039 21 3PZ 0.00000 -0.19264 -0.11322 0.00000 -0.13432 22 4PX -0.16839 0.00000 0.00000 -0.26016 0.00000 23 4PY 0.00000 -0.05435 0.32921 0.00000 0.17330 24 4PZ 0.00000 -0.21008 -0.19617 0.00000 -0.29785 25 4 Cl 1S 0.00000 0.00173 -0.12074 0.00000 0.15602 26 2S 0.00000 0.02050 -0.33073 0.00000 0.60756 27 3PX -0.14647 0.00000 0.00000 -0.17347 0.00000 28 3PY 0.00000 -0.06278 -0.17940 0.00000 0.03039 29 3PZ 0.00000 0.19264 -0.11322 0.00000 0.13432 30 4PX -0.16839 0.00000 0.00000 -0.26016 0.00000 31 4PY 0.00000 -0.05435 -0.32921 0.00000 0.17330 32 4PZ 0.00000 0.21008 -0.19617 0.00000 0.29785 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.05119 0.15531 0.18291 0.19900 0.46679 1 1 Al 1S -0.02308 0.00000 -0.01338 0.00000 -0.12439 2 2S -0.06588 0.00000 -0.04038 0.00000 0.91565 3 3PX 0.00000 -1.12308 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.51331 0.00000 5 3PZ 0.40591 0.00000 1.49571 0.00000 0.17957 6 4PX 0.00000 1.30840 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.18658 0.00000 8 4PZ 1.34875 0.00000 -1.13483 0.00000 0.10174 9 2 Br 1S -0.10943 0.00000 -0.01665 0.00000 -0.05618 10 2S -0.74004 0.00000 0.12767 0.00000 -0.32260 11 3PX 0.00000 -0.06134 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00386 0.00000 13 3PZ 0.11019 0.00000 0.16713 0.00000 -1.21765 14 4PX 0.00000 -0.11025 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.06325 0.00000 16 4PZ 0.38614 0.00000 0.45409 0.00000 1.51860 17 3 Cl 1S 0.09923 0.00000 0.03206 -0.03920 -0.02757 18 2S 0.37596 0.00000 -0.03476 0.09401 -0.13278 19 3PX 0.00000 -0.03514 0.00000 0.00000 0.00000 20 3PY -0.13477 0.00000 -0.09239 0.13377 -0.09413 21 3PZ -0.10840 0.00000 0.03457 -0.09172 0.19335 22 4PX 0.00000 -0.09501 0.00000 0.00000 0.00000 23 4PY -0.30166 0.00000 -0.21085 0.36346 0.11808 24 4PZ -0.12491 0.00000 0.16935 -0.19234 -0.20496 25 4 Cl 1S 0.09923 0.00000 0.03206 0.03920 -0.02757 26 2S 0.37596 0.00000 -0.03476 -0.09401 -0.13278 27 3PX 0.00000 -0.03514 0.00000 0.00000 0.00000 28 3PY 0.13477 0.00000 0.09239 0.13377 0.09413 29 3PZ -0.10840 0.00000 0.03457 0.09172 0.19335 30 4PX 0.00000 -0.09501 0.00000 0.00000 0.00000 31 4PY 0.30166 0.00000 0.21085 0.36346 -0.11808 32 4PZ -0.12491 0.00000 0.16935 0.19234 -0.20496 21 22 23 24 25 (B1)--V (B2)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.49835 0.52932 0.63866 0.65171 0.70581 1 1 Al 1S 0.00000 0.00000 -0.11038 0.00000 0.00000 2 2S 0.00000 0.00000 0.75953 0.00000 0.00000 3 3PX 0.02663 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.12115 0.00000 0.00000 -0.41317 5 3PZ 0.00000 0.00000 -0.33943 0.00000 0.00000 6 4PX -0.31119 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.65626 0.00000 0.00000 -0.11619 8 4PZ 0.00000 0.00000 -0.22234 0.00000 0.00000 9 2 Br 1S 0.00000 0.00000 0.01086 0.00000 0.00000 10 2S 0.00000 0.00000 0.03118 0.00000 0.00000 11 3PX -1.23972 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 -1.25953 0.00000 0.00000 0.20512 13 3PZ 0.00000 0.00000 0.21975 0.00000 0.00000 14 4PX 1.33834 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 1.47233 0.00000 0.00000 -0.17586 16 4PZ 0.00000 0.00000 -0.32727 0.00000 0.00000 17 3 Cl 1S 0.00000 0.07310 -0.09798 0.00000 0.07516 18 2S 0.00000 0.23995 -0.23232 0.00000 0.11743 19 3PX 0.17197 0.00000 0.00000 0.84331 0.00000 20 3PY 0.00000 0.09225 -0.81693 0.00000 0.24169 21 3PZ 0.00000 -0.09685 0.14089 0.00000 -0.80786 22 4PX -0.09945 0.00000 0.00000 -0.83340 0.00000 23 4PY 0.00000 -0.13808 0.99937 0.00000 -0.38176 24 4PZ 0.00000 0.18311 -0.19415 0.00000 0.94564 25 4 Cl 1S 0.00000 -0.07310 -0.09798 0.00000 -0.07516 26 2S 0.00000 -0.23995 -0.23232 0.00000 -0.11743 27 3PX 0.17197 0.00000 0.00000 -0.84331 0.00000 28 3PY 0.00000 0.09225 0.81693 0.00000 0.24169 29 3PZ 0.00000 0.09685 0.14089 0.00000 0.80786 30 4PX -0.09945 0.00000 0.00000 0.83340 0.00000 31 4PY 0.00000 -0.13808 -0.99937 0.00000 -0.38176 32 4PZ 0.00000 -0.18311 -0.19415 0.00000 -0.94564 26 27 28 29 30 (A1)--V (B1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.72799 0.74039 0.74726 3.59690 7.53194 1 1 Al 1S 0.02643 0.00000 0.00000 2.06176 0.00000 2 2S -0.13144 0.00000 0.00000 -1.80597 0.00000 3 3PX 0.00000 -0.02455 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.28326 0.00000 -0.48930 5 3PZ 0.03716 0.00000 0.00000 -0.09081 0.00000 6 4PX 0.00000 -0.56902 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 -0.39917 0.00000 -1.23537 8 4PZ -0.59770 0.00000 0.00000 0.04564 0.00000 9 2 Br 1S 0.03637 0.00000 0.00000 0.01123 0.00000 10 2S 0.27877 0.00000 0.00000 0.16227 0.00000 11 3PX 0.00000 -0.29391 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 -0.11149 0.00000 -0.17661 13 3PZ -0.31489 0.00000 0.00000 -0.13929 0.00000 14 4PX 0.00000 0.46089 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.18081 0.00000 0.52884 16 4PZ 0.27890 0.00000 0.00000 0.29993 0.00000 17 3 Cl 1S -0.02049 0.00000 -0.00558 -0.01015 -1.54562 18 2S -0.08310 0.00000 0.07098 0.15495 2.32176 19 3PX 0.00000 -0.84355 0.00000 0.00000 0.00000 20 3PY -0.16378 0.00000 -0.82918 -0.14587 0.09621 21 3PZ -0.82348 0.00000 -0.24581 0.08720 -0.15798 22 4PX 0.00000 0.97816 0.00000 0.00000 0.00000 23 4PY 0.21136 0.00000 0.95317 0.36088 -0.33135 24 4PZ 0.92686 0.00000 0.23357 -0.21337 0.48245 25 4 Cl 1S -0.02049 0.00000 0.00558 -0.01015 1.54562 26 2S -0.08310 0.00000 -0.07098 0.15495 -2.32176 27 3PX 0.00000 -0.84355 0.00000 0.00000 0.00000 28 3PY 0.16378 0.00000 -0.82918 0.14587 0.09621 29 3PZ -0.82348 0.00000 0.24581 0.08720 0.15798 30 4PX 0.00000 0.97816 0.00000 0.00000 0.00000 31 4PY -0.21136 0.00000 0.95317 -0.36088 -0.33135 32 4PZ 0.92686 0.00000 -0.23357 -0.21337 -0.48245 31 32 (A1)--V (A1)--V Eigenvalues -- 7.55628 18.83075 1 1 Al 1S -0.12373 -0.00851 2 2S -1.44288 -0.40984 3 3PX 0.00000 0.00000 4 3PY 0.00000 0.00000 5 3PZ 0.32828 -0.16033 6 4PX 0.00000 0.00000 7 4PY 0.00000 0.00000 8 4PZ 0.72090 -0.42432 9 2 Br 1S -0.00770 -1.45871 10 2S -0.04971 1.66396 11 3PX 0.00000 0.00000 12 3PY 0.00000 0.00000 13 3PZ 0.03364 0.09536 14 4PX 0.00000 0.00000 15 4PY 0.00000 0.00000 16 4PZ -0.08999 -0.36521 17 3 Cl 1S -1.54596 0.00854 18 2S 2.31105 -0.03234 19 3PX 0.00000 0.00000 20 3PY 0.21228 -0.01710 21 3PZ -0.02688 -0.05047 22 4PX 0.00000 0.00000 23 4PY -0.67703 0.05530 24 4PZ 0.12175 0.13644 25 4 Cl 1S -1.54596 0.00854 26 2S 2.31105 -0.03234 27 3PX 0.00000 0.00000 28 3PY -0.21228 0.01710 29 3PZ -0.02688 -0.05047 30 4PX 0.00000 0.00000 31 4PY 0.67703 -0.05530 32 4PZ 0.12175 0.13644 Density Matrix: 1 2 3 4 5 1 1 Al 1S 0.28815 2 2S 0.10585 0.04836 3 3PX 0.00000 0.00000 0.09472 4 3PY 0.00000 0.00000 0.00000 0.20500 5 3PZ 0.01573 0.00943 0.00000 0.00000 0.22419 6 4PX 0.00000 0.00000 0.04650 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -0.00257 0.00000 8 4PZ -0.00450 -0.00499 0.00000 0.00000 -0.01174 9 2 Br 1S -0.00186 -0.01897 0.00000 0.00000 0.00836 10 2S -0.03540 -0.06272 0.00000 0.00000 -0.00313 11 3PX 0.00000 0.00000 0.12919 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.10460 0.00000 13 3PZ -0.18234 -0.07862 0.00000 0.00000 -0.25992 14 4PX 0.00000 0.00000 0.10977 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.09033 0.00000 16 4PZ -0.13550 -0.06059 0.00000 0.00000 -0.18632 17 3 Cl 1S 0.00311 -0.05021 0.00000 0.02130 -0.01624 18 2S -0.03863 -0.05322 0.00000 -0.01688 0.00424 19 3PX 0.00000 0.00000 0.11836 0.00000 0.00000 20 3PY -0.14202 -0.05704 0.00000 -0.14453 0.14277 21 3PZ 0.08304 0.02447 0.00000 0.14594 0.00162 22 4PX 0.00000 0.00000 0.11443 0.00000 0.00000 23 4PY -0.12577 -0.05186 0.00000 -0.11750 0.12323 24 4PZ 0.07231 0.02016 0.00000 0.12627 0.00723 25 4 Cl 1S 0.00311 -0.05021 0.00000 -0.02130 -0.01624 26 2S -0.03863 -0.05322 0.00000 0.01688 0.00424 27 3PX 0.00000 0.00000 0.11836 0.00000 0.00000 28 3PY 0.14202 0.05704 0.00000 -0.14453 -0.14277 29 3PZ 0.08304 0.02447 0.00000 -0.14594 0.00162 30 4PX 0.00000 0.00000 0.11443 0.00000 0.00000 31 4PY 0.12577 0.05186 0.00000 -0.11750 -0.12323 32 4PZ 0.07231 0.02016 0.00000 -0.12627 0.00723 6 7 8 9 10 6 4PX 0.02304 7 4PY 0.00000 0.02619 8 4PZ 0.00000 0.00000 0.02489 9 2 Br 1S 0.00000 0.00000 -0.00660 0.16615 10 2S 0.00000 0.00000 -0.02335 0.44883 1.22052 11 3PX 0.05436 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.08237 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.05417 0.02115 0.09123 14 4PX 0.04482 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.07579 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.04734 0.03008 0.10346 17 3 Cl 1S 0.00000 -0.01489 0.00918 0.00174 0.01081 18 2S 0.00000 -0.02023 0.01252 0.00456 0.01735 19 3PX 0.06261 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 0.05995 0.01718 0.00029 -0.00658 21 3PZ 0.00000 0.02302 0.07300 -0.01261 -0.06534 22 4PX 0.06110 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.06527 0.01720 -0.00200 -0.01193 24 4PZ 0.00000 0.02169 0.07807 -0.01276 -0.06689 25 4 Cl 1S 0.00000 0.01489 0.00918 0.00174 0.01081 26 2S 0.00000 0.02023 0.01252 0.00456 0.01735 27 3PX 0.06261 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.05995 -0.01718 -0.00029 0.00658 29 3PZ 0.00000 -0.02302 0.07300 -0.01261 -0.06534 30 4PX 0.06110 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.06527 -0.01720 0.00200 0.01193 32 4PZ 0.00000 -0.02169 0.07807 -0.01276 -0.06689 11 12 13 14 15 11 3PX 0.56835 12 3PY 0.00000 0.59975 13 3PZ 0.00000 0.00000 0.46621 14 4PX 0.54198 0.00000 0.00000 0.51960 15 4PY 0.00000 0.55157 0.00000 0.00000 0.50749 16 4PZ 0.00000 0.00000 0.35461 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.01912 0.01575 0.00000 -0.02074 18 2S 0.00000 -0.06279 0.02734 0.00000 -0.05909 19 3PX -0.03386 0.00000 0.00000 -0.05820 0.00000 20 3PY 0.00000 0.01147 -0.04403 0.00000 0.01304 21 3PZ 0.00000 -0.04134 0.07144 0.00000 -0.04437 22 4PX -0.05721 0.00000 0.00000 -0.08074 0.00000 23 4PY 0.00000 0.04104 -0.03330 0.00000 0.03938 24 4PZ 0.00000 -0.06658 0.07988 0.00000 -0.06709 25 4 Cl 1S 0.00000 0.01912 0.01575 0.00000 0.02074 26 2S 0.00000 0.06279 0.02734 0.00000 0.05909 27 3PX -0.03386 0.00000 0.00000 -0.05820 0.00000 28 3PY 0.00000 0.01147 0.04403 0.00000 0.01304 29 3PZ 0.00000 0.04134 0.07144 0.00000 0.04437 30 4PX -0.05721 0.00000 0.00000 -0.08074 0.00000 31 4PY 0.00000 0.04104 0.03330 0.00000 0.03938 32 4PZ 0.00000 0.06658 0.07988 0.00000 0.06709 16 17 18 19 20 16 4PZ 0.27368 17 3 Cl 1S 0.01010 0.73117 18 2S 0.02192 0.53598 0.41073 19 3PX 0.00000 0.00000 0.00000 0.52281 20 3PY -0.02157 0.03342 0.06377 0.00000 0.47318 21 3PZ 0.07681 -0.02054 -0.04009 0.00000 0.04591 22 4PX 0.00000 0.00000 0.00000 0.55539 0.00000 23 4PY -0.01467 0.04582 0.06221 0.00000 0.44655 24 4PZ 0.08499 -0.02753 -0.03806 0.00000 0.07338 25 4 Cl 1S 0.01010 0.00195 0.00870 0.00000 0.02205 26 2S 0.02192 0.00870 0.01182 0.00000 0.05396 27 3PX 0.00000 0.00000 0.00000 -0.03253 0.00000 28 3PY 0.02157 -0.02205 -0.05396 0.00000 0.08191 29 3PZ 0.07681 0.00900 0.04465 0.00000 0.00136 30 4PX 0.00000 0.00000 0.00000 -0.05700 0.00000 31 4PY 0.01467 -0.02339 -0.05725 0.00000 0.09928 32 4PZ 0.08499 0.01388 0.04776 0.00000 0.00217 21 22 23 24 25 21 3PZ 0.51860 22 4PX 0.00000 0.59189 23 4PY 0.07411 0.00000 0.42775 24 4PZ 0.52329 0.00000 0.09728 0.53210 25 4 Cl 1S 0.00900 0.00000 0.02339 0.01388 0.73117 26 2S 0.04465 0.00000 0.05725 0.04776 0.53598 27 3PX 0.00000 -0.05700 0.00000 0.00000 0.00000 28 3PY -0.00136 0.00000 0.09928 -0.00217 -0.03342 29 3PZ -0.01034 0.00000 -0.02281 0.01106 -0.02054 30 4PX 0.00000 -0.08342 0.00000 0.00000 0.00000 31 4PY 0.02281 0.00000 0.11867 0.02045 -0.04582 32 4PZ 0.01106 0.00000 -0.02045 0.03177 -0.02753 26 27 28 29 30 26 2S 0.41073 27 3PX 0.00000 0.52281 28 3PY -0.06377 0.00000 0.47318 29 3PZ -0.04009 0.00000 -0.04591 0.51860 30 4PX 0.00000 0.55539 0.00000 0.00000 0.59189 31 4PY -0.06221 0.00000 0.44655 -0.07411 0.00000 32 4PZ -0.03806 0.00000 -0.07338 0.52329 0.00000 31 32 31 4PY 0.42775 32 4PZ -0.09728 0.53210 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 0.28815 2 2S 0.09022 0.04836 3 3PX 0.00000 0.00000 0.09472 4 3PY 0.00000 0.00000 0.00000 0.20500 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.22419 6 4PX 0.00000 0.00000 0.02975 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -0.00164 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00751 9 2 Br 1S -0.00019 -0.00337 0.00000 0.00000 0.00158 10 2S -0.00776 -0.02160 0.00000 0.00000 -0.00103 11 3PX 0.00000 0.00000 0.00967 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00783 0.00000 13 3PZ 0.03187 0.01163 0.00000 0.00000 0.07526 14 4PX 0.00000 0.00000 0.02504 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.02060 0.00000 16 4PZ 0.06141 0.02517 0.00000 0.00000 0.07981 17 3 Cl 1S 0.00046 -0.01182 0.00000 0.00491 0.00226 18 2S -0.01112 -0.02205 0.00000 -0.00563 -0.00085 19 3PX 0.00000 0.00000 0.00758 0.00000 0.00000 20 3PY 0.01722 0.00513 0.00000 0.02306 0.01924 21 3PZ 0.00607 0.00133 0.00000 0.01967 -0.00003 22 4PX 0.00000 0.00000 0.02593 0.00000 0.00000 23 4PY 0.04535 0.01551 0.00000 0.03141 0.03669 24 4PZ 0.01572 0.00364 0.00000 0.03759 0.00034 25 4 Cl 1S 0.00046 -0.01182 0.00000 0.00491 0.00226 26 2S -0.01112 -0.02205 0.00000 -0.00563 -0.00085 27 3PX 0.00000 0.00000 0.00758 0.00000 0.00000 28 3PY 0.01722 0.00513 0.00000 0.02306 0.01924 29 3PZ 0.00607 0.00133 0.00000 0.01967 -0.00003 30 4PX 0.00000 0.00000 0.02593 0.00000 0.00000 31 4PY 0.04535 0.01551 0.00000 0.03141 0.03669 32 4PZ 0.01572 0.00364 0.00000 0.03759 0.00034 6 7 8 9 10 6 4PX 0.02304 7 4PY 0.00000 0.02619 8 4PZ 0.00000 0.00000 0.02489 9 2 Br 1S 0.00000 0.00000 -0.00215 0.16615 10 2S 0.00000 0.00000 -0.01286 0.32388 1.22052 11 3PX 0.00737 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.01117 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 -0.00594 0.00000 0.00000 14 4PX 0.01738 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.02939 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 -0.00810 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00513 -0.00191 0.00000 0.00001 18 2S 0.00000 -0.01029 -0.00384 0.00001 0.00021 19 3PX 0.00632 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 -0.00131 0.00127 0.00000 0.00000 21 3PZ 0.00000 0.00170 0.00411 0.00000 -0.00007 22 4PX 0.02086 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 -0.00016 0.00357 0.00000 0.00016 24 4PZ 0.00000 0.00450 0.01690 -0.00005 -0.00167 25 4 Cl 1S 0.00000 -0.00513 -0.00191 0.00000 0.00001 26 2S 0.00000 -0.01029 -0.00384 0.00001 0.00021 27 3PX 0.00632 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00131 0.00127 0.00000 0.00000 29 3PZ 0.00000 0.00170 0.00411 0.00000 -0.00007 30 4PX 0.02086 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00016 0.00357 0.00000 0.00016 32 4PZ 0.00000 0.00450 0.01690 -0.00005 -0.00167 11 12 13 14 15 11 3PX 0.56835 12 3PY 0.00000 0.59975 13 3PZ 0.00000 0.00000 0.46621 14 4PX 0.36833 0.00000 0.00000 0.51960 15 4PY 0.00000 0.37484 0.00000 0.00000 0.50749 16 4PZ 0.00000 0.00000 0.24099 0.00000 0.00000 17 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 18 2S 0.00000 -0.00016 -0.00013 0.00000 -0.00186 19 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 21 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 22 4PX -0.00007 0.00000 0.00000 -0.00152 0.00000 23 4PY 0.00000 -0.00010 -0.00022 0.00000 -0.00059 24 4PZ 0.00000 -0.00044 -0.00088 0.00000 -0.00417 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 26 2S 0.00000 -0.00016 -0.00013 0.00000 -0.00186 27 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 30 4PX -0.00007 0.00000 0.00000 -0.00152 0.00000 31 4PY 0.00000 -0.00010 -0.00022 0.00000 -0.00059 32 4PZ 0.00000 -0.00044 -0.00088 0.00000 -0.00417 16 17 18 19 20 16 4PZ 0.27368 17 3 Cl 1S -0.00015 0.73117 18 2S -0.00127 0.45510 0.41073 19 3PX 0.00000 0.00000 0.00000 0.52281 20 3PY -0.00018 0.00000 0.00000 0.00000 0.47318 21 3PZ -0.00104 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35416 0.00000 23 4PY -0.00091 0.00000 0.00000 0.00000 0.28476 24 4PZ -0.00815 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S -0.00015 0.00000 0.00003 0.00000 0.00000 26 2S -0.00127 0.00003 0.00028 0.00000 -0.00023 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00018 0.00000 -0.00023 0.00000 0.00000 29 3PZ -0.00104 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00006 0.00000 31 4PY -0.00091 -0.00024 -0.00303 0.00000 -0.00117 32 4PZ -0.00815 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.51860 22 4PX 0.00000 0.59189 23 4PY 0.00000 0.00000 0.42775 24 4PZ 0.33369 0.00000 0.00000 0.53210 25 4 Cl 1S 0.00000 0.00000 -0.00024 0.00000 0.73117 26 2S 0.00000 0.00000 -0.00303 0.00000 0.45510 27 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00117 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 30 4PX 0.00000 -0.00129 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01349 0.00000 0.00000 32 4PZ 0.00001 0.00000 0.00000 0.00049 0.00000 26 27 28 29 30 26 2S 0.41073 27 3PX 0.00000 0.52281 28 3PY 0.00000 0.00000 0.47318 29 3PZ 0.00000 0.00000 0.00000 0.51860 30 4PX 0.00000 0.35416 0.00000 0.00000 0.59189 31 4PY 0.00000 0.00000 0.28476 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.33369 0.00000 31 32 31 4PY 0.42775 32 4PZ 0.00000 0.53210 Gross orbital populations: 1 1 1 Al 1S 0.61109 2 2S 0.13390 3 3PX 0.22619 4 3PY 0.45381 5 3PZ 0.48760 6 4PX 0.13189 7 4PY 0.04371 8 4PZ 0.02853 9 2 Br 1S 0.48584 10 2S 1.49843 11 3PX 0.95357 12 3PY 0.99220 13 3PZ 0.81756 14 4PX 0.92711 15 4PY 0.91796 16 4PZ 0.64956 17 3 Cl 1S 1.17452 18 2S 0.80589 19 3PX 0.89071 20 3PY 0.82093 21 3PZ 0.88366 22 4PX 0.98991 23 4PY 0.82528 24 4PZ 0.92961 25 4 Cl 1S 1.17452 26 2S 0.80589 27 3PX 0.89071 28 3PY 0.82093 29 3PZ 0.88366 30 4PX 0.98991 31 4PY 0.82528 32 4PZ 0.92961 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.156156 0.352208 0.304181 0.304181 2 Br 0.352208 6.937843 -0.023911 -0.023911 3 Cl 0.304181 -0.023911 7.063645 -0.023394 4 Cl 0.304181 -0.023911 -0.023394 7.063645 Mulliken charges: 1 1 Al 0.883274 2 Br -0.242229 3 Cl -0.320522 4 Cl -0.320522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.883274 2 Br -0.242229 3 Cl -0.320522 4 Cl -0.320522 Electronic spatial extent (au): = 483.1714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6745 Tot= 0.6745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1898 YY= -58.2411 ZZ= -57.3586 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0734 YY= -3.9780 ZZ= -3.0954 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 59.0573 XYY= 0.0000 XXY= 0.0000 XXZ= 15.0717 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.8396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.3787 YYYY= -559.3404 ZZZZ= -731.3051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4574 XXZZ= -131.9583 YYZZ= -228.3820 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.666773318724D+01 E-N=-1.630760381332D+02 KE= 1.652888406431D+01 Symmetry A1 KE= 6.157130062999D+00 Symmetry A2 KE= 1.750254811118D+00 Symmetry B1 KE= 2.777680616633D+00 Symmetry B2 KE= 5.843818573554D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.859166 0.499539 2 (B2)--O -0.842305 0.556868 3 (A1)--O -0.806534 0.462283 4 (A1)--O -0.478161 0.593843 5 (B2)--O -0.415758 0.791204 6 (A1)--O -0.411699 0.688851 7 (B1)--O -0.383203 0.706421 8 (A1)--O -0.358266 0.834049 9 (A2)--O -0.356144 0.875127 10 (B2)--O -0.353600 0.830512 11 (B1)--O -0.340935 0.682419 12 (B2)--O -0.331720 0.743326 13 (A1)--V -0.085236 0.730455 14 (B1)--V -0.076960 0.574392 15 (B2)--V 0.040398 0.552328 16 (A1)--V 0.051189 0.564900 17 (B1)--V 0.155310 0.478568 18 (A1)--V 0.182909 0.771084 19 (B2)--V 0.199000 0.804496 20 (A1)--V 0.466791 1.170440 21 (B1)--V 0.498346 1.205012 22 (B2)--V 0.529322 1.196124 23 (A1)--V 0.638664 1.567072 24 (A2)--V 0.651707 1.643896 25 (B2)--V 0.705805 1.632165 26 (A1)--V 0.727992 1.680052 27 (B1)--V 0.740389 1.660711 28 (B2)--V 0.747257 1.709068 29 (A1)--V 3.596900 1.218020 30 (B2)--V 7.531939 2.837375 31 (A1)--V 7.556283 2.814565 32 (A1)--V 18.830746 4.335605 Total kinetic energy from orbitals= 1.652888406430D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: fragment_opt_freq Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.63897 -0.06632 2 Al 1 S Ryd( 4S) 0.00012 3.09296 3 Al 1 px Val( 3p) 0.31079 -0.11692 4 Al 1 px Ryd( 4p) 0.00097 0.14869 5 Al 1 py Val( 3p) 0.34407 0.04229 6 Al 1 py Ryd( 4p) 0.00684 0.23497 7 Al 1 pz Val( 3p) 0.37296 0.03732 8 Al 1 pz Ryd( 4p) 0.00922 0.25166 9 Br 2 S Val( 4S) 1.90484 -0.73301 10 Br 2 S Ryd( 5S) 0.00012 18.57502 11 Br 2 px Val( 4p) 1.89289 -0.33098 12 Br 2 px Ryd( 5p) 0.00032 0.50894 13 Br 2 py Val( 4p) 1.93930 -0.32644 14 Br 2 py Ryd( 5p) 0.00008 0.58057 15 Br 2 pz Val( 4p) 1.64274 -0.32696 16 Br 2 pz Ryd( 5p) 0.00090 0.66529 17 Cl 3 S Val( 3S) 1.90421 -0.76792 18 Cl 3 S Ryd( 4S) 0.00034 7.14851 19 Cl 3 px Val( 3p) 1.89736 -0.35052 20 Cl 3 px Ryd( 4p) 0.00016 0.68991 21 Cl 3 py Val( 3p) 1.78236 -0.35413 22 Cl 3 py Ryd( 4p) 0.00046 0.92988 23 Cl 3 pz Val( 3p) 1.88234 -0.34947 24 Cl 3 pz Ryd( 4p) 0.00020 0.81084 25 Cl 4 S Val( 3S) 1.90421 -0.76792 26 Cl 4 S Ryd( 4S) 0.00034 7.14851 27 Cl 4 px Val( 3p) 1.89736 -0.35052 28 Cl 4 px Ryd( 4p) 0.00016 0.68991 29 Cl 4 py Val( 3p) 1.78236 -0.35413 30 Cl 4 py Ryd( 4p) 0.00046 0.92988 31 Cl 4 pz Val( 3p) 1.88234 -0.34947 32 Cl 4 pz Ryd( 4p) 0.00020 0.81084 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31606 10.00000 1.66679 0.01715 11.68394 Br 2 -0.38119 28.00000 7.37977 0.00142 35.38119 Cl 3 -0.46744 10.00000 7.46628 0.00116 17.46744 Cl 4 -0.46744 10.00000 7.46628 0.00116 17.46744 ======================================================================= * Total * 0.00000 58.00000 23.97911 0.02089 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97911 ( 99.9130% of 24) Natural Minimal Basis 81.97911 ( 99.9745% of 82) Natural Rydberg Basis 0.02089 ( 0.0255% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 1.03)4p( 0.02) Br 2 [core]4S( 1.90)4p( 5.47) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.51850 0.48150 0 4 0 8 2 1 0.05 2(2) 1.90 81.51850 0.48150 0 4 0 8 2 1 0.05 3(1) 1.80 81.41163 0.58837 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.41163 ( 97.548% of 24) ================== ============================ Total Lewis 81.41163 ( 99.282% of 82) ----------------------------------------------------- Valence non-Lewis 0.56813 ( 0.693% of 82) Rydberg non-Lewis 0.02023 ( 0.025% of 82) ================== ============================ Total non-Lewis 0.58837 ( 0.718% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97702) BD ( 1)Al 1 -Br 2 ( 21.84%) 0.4674*Al 1 s( 33.96%)p 1.94( 66.04%) -0.5827 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0767 ( 78.16%) 0.8841*Br 2 s( 19.07%)p 4.24( 80.93%) -0.4367 -0.0037 0.0000 0.0000 0.0000 0.0000 0.8993 0.0218 2. (1.98160) BD ( 1)Al 1 -Cl 3 ( 18.04%) 0.4248*Al 1 s( 33.02%)p 2.03( 66.98%) -0.5746 0.0044 0.0000 0.0000 -0.7052 0.0518 0.4106 -0.0340 ( 81.96%) 0.9053*Cl 3 s( 23.75%)p 3.21( 76.25%) -0.4873 0.0048 0.0000 0.0000 0.7448 0.0109 -0.4556 -0.0065 3. (1.98160) BD ( 1)Al 1 -Cl 4 ( 18.04%) 0.4248*Al 1 s( 33.02%)p 2.03( 66.98%) 0.5746 -0.0044 0.0000 0.0000 -0.7052 0.0518 -0.4106 0.0340 ( 81.96%) 0.9053*Cl 4 s( 23.75%)p 3.21( 76.25%) 0.4873 -0.0048 0.0000 0.0000 0.7448 0.0109 0.4556 0.0065 4. (0.31170) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9985 0.0539 0.0000 0.0000 0.0000 0.0000 5. (1.98578) LP ( 1)Br 2 s( 80.92%)p 0.24( 19.08%) 0.8995 -0.0010 0.0000 0.0000 0.0000 0.0000 0.4368 -0.0017 6. (1.93937) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0058 0.0000 0.0000 7. (1.89305) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0093 0.0000 0.0000 0.0000 0.0000 8. (1.98660) LP ( 1)Cl 3 s( 76.24%)p 0.31( 23.76%) 0.8731 0.0014 0.0000 0.0000 0.4213 -0.0003 -0.2452 0.0001 9. (1.94258) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.99%) 0.0094 0.0003 0.0000 0.0000 -0.5173 0.0016 -0.8557 0.0028 10. (1.89742) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0058 0.0000 0.0000 0.0000 0.0000 11. (1.98660) LP ( 1)Cl 4 s( 76.24%)p 0.31( 23.76%) 0.8731 0.0014 0.0000 0.0000 -0.4213 0.0003 -0.2452 0.0001 12. (1.94258) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.99%) 0.0094 0.0003 0.0000 0.0000 0.5173 -0.0016 -0.8557 0.0028 13. (1.89742) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0058 0.0000 0.0000 0.0000 0.0000 14. (0.01016) RY*( 1)Al 1 s( 0.01%)p99.99( 99.99%) -0.0056 0.0092 0.0000 0.0000 0.0000 0.0000 -0.0904 -0.9958 15. (0.00783) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0732 0.9973 0.0000 0.0000 16. (0.00011) RY*( 3)Al 1 s( 99.99%)p 0.00( 0.01%) 0.0020 0.9999 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0099 17. (0.00007) RY*( 4)Al 1 s( 0.00%)p 1.00(100.00%) 18. (0.00017) RY*( 1)Br 2 s( 9.99%)p 9.01( 90.01%) -0.0107 0.3158 0.0000 0.0000 0.0000 0.0000 0.0191 -0.9486 19. (0.00015) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0093 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00010) RY*( 3)Br 2 s( 90.03%)p 0.11( 9.97%) 0.0028 0.9488 0.0000 0.0000 0.0000 0.0000 -0.0024 0.3158 21. (0.00002) RY*( 4)Br 2 s( 0.00%)p 1.00(100.00%) 22. (0.00040) RY*( 1)Cl 3 s( 42.22%)p 1.37( 57.78%) 0.0056 0.6498 0.0000 0.0000 -0.0099 0.5861 0.0057 -0.4839 23. (0.00029) RY*( 2)Cl 3 s( 53.94%)p 0.85( 46.06%) -0.0034 0.7344 0.0000 0.0000 0.0029 -0.6483 -0.0021 0.2008 24. (0.00009) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 4)Cl 3 s( 3.84%)p25.01( 96.16%) 26. (0.00040) RY*( 1)Cl 4 s( 42.22%)p 1.37( 57.78%) 0.0056 0.6498 0.0000 0.0000 0.0099 -0.5861 0.0057 -0.4839 27. (0.00029) RY*( 2)Cl 4 s( 53.94%)p 0.85( 46.06%) -0.0034 0.7344 0.0000 0.0000 -0.0029 0.6483 -0.0021 0.2008 28. (0.00009) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 29. (0.00003) RY*( 4)Cl 4 s( 3.84%)p25.01( 96.16%) 30. (0.07937) BD*( 1)Al 1 -Br 2 ( 78.16%) 0.8841*Al 1 s( 33.96%)p 1.94( 66.04%) -0.5827 -0.0053 0.0000 0.0000 0.0000 0.0000 -0.8090 0.0767 ( 21.84%) -0.4674*Br 2 s( 19.07%)p 4.24( 80.93%) -0.4367 -0.0037 0.0000 0.0000 0.0000 0.0000 0.8993 0.0218 31. (0.08853) BD*( 1)Al 1 -Cl 3 ( 81.96%) 0.9053*Al 1 s( 33.02%)p 2.03( 66.98%) -0.5746 0.0044 0.0000 0.0000 -0.7052 0.0518 0.4106 -0.0340 ( 18.04%) -0.4248*Cl 3 s( 23.75%)p 3.21( 76.25%) -0.4873 0.0048 0.0000 0.0000 0.7448 0.0109 -0.4556 -0.0065 32. (0.08853) BD*( 1)Al 1 -Cl 4 ( 81.96%) 0.9053*Al 1 s( 33.02%)p 2.03( 66.98%) 0.5746 -0.0044 0.0000 0.0000 -0.7052 0.0518 -0.4106 0.0340 ( 18.04%) -0.4248*Cl 4 s( 23.75%)p 3.21( 76.25%) 0.4873 -0.0048 0.0000 0.0000 0.7448 0.0109 0.4556 0.0065 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Al 1 -Cl 3 121.1 90.0 120.0 90.0 1.1 -- -- -- 3. BD ( 1)Al 1 -Cl 4 121.1 270.0 120.0 270.0 1.1 -- -- -- 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 148.8 270.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 148.8 90.0 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 16. RY*( 3)Al 1 1.65 3.66 0.070 1. BD ( 1)Al 1 -Br 2 / 31. BD*( 1)Al 1 -Cl 3 3.28 0.74 0.045 1. BD ( 1)Al 1 -Br 2 / 32. BD*( 1)Al 1 -Cl 4 3.28 0.74 0.045 2. BD ( 1)Al 1 -Cl 3 / 16. RY*( 3)Al 1 1.25 3.71 0.061 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Br 2 2.37 0.76 0.038 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Cl 4 2.73 0.79 0.042 3. BD ( 1)Al 1 -Cl 4 / 16. RY*( 3)Al 1 1.25 3.71 0.061 3. BD ( 1)Al 1 -Cl 4 / 30. BD*( 1)Al 1 -Br 2 2.37 0.76 0.038 3. BD ( 1)Al 1 -Cl 4 / 31. BD*( 1)Al 1 -Cl 3 2.73 0.79 0.042 5. LP ( 1)Br 2 / 14. RY*( 1)Al 1 2.47 0.91 0.042 5. LP ( 1)Br 2 / 31. BD*( 1)Al 1 -Cl 3 0.78 0.82 0.023 5. LP ( 1)Br 2 / 32. BD*( 1)Al 1 -Cl 4 0.78 0.82 0.023 6. LP ( 2)Br 2 / 22. RY*( 1)Cl 3 0.68 4.97 0.053 6. LP ( 2)Br 2 / 23. RY*( 2)Cl 3 0.78 3.58 0.048 6. LP ( 2)Br 2 / 26. RY*( 1)Cl 4 0.68 4.97 0.053 6. LP ( 2)Br 2 / 27. RY*( 2)Cl 4 0.78 3.58 0.048 6. LP ( 2)Br 2 / 31. BD*( 1)Al 1 -Cl 3 8.26 0.49 0.057 6. LP ( 2)Br 2 / 32. BD*( 1)Al 1 -Cl 4 8.26 0.49 0.057 7. LP ( 3)Br 2 / 4. LP*( 1)Al 1 20.75 0.21 0.062 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.91 0.021 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.44 0.89 0.032 8. LP ( 1)Cl 3 / 30. BD*( 1)Al 1 -Br 2 0.80 0.79 0.023 8. LP ( 1)Cl 3 / 32. BD*( 1)Al 1 -Cl 4 0.58 0.82 0.020 9. LP ( 2)Cl 3 / 18. RY*( 1)Br 2 0.59 3.50 0.041 9. LP ( 2)Cl 3 / 20. RY*( 3)Br 2 0.70 16.43 0.097 9. LP ( 2)Cl 3 / 26. RY*( 1)Cl 4 0.60 4.99 0.050 9. LP ( 2)Cl 3 / 27. RY*( 2)Cl 4 0.62 3.60 0.043 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Br 2 7.81 0.49 0.055 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Cl 4 8.56 0.51 0.060 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 20.93 0.23 0.065 11. LP ( 1)Cl 4 / 14. RY*( 1)Al 1 0.62 0.91 0.021 11. LP ( 1)Cl 4 / 15. RY*( 2)Al 1 1.44 0.89 0.032 11. LP ( 1)Cl 4 / 30. BD*( 1)Al 1 -Br 2 0.80 0.79 0.023 11. LP ( 1)Cl 4 / 31. BD*( 1)Al 1 -Cl 3 0.58 0.82 0.020 12. LP ( 2)Cl 4 / 18. RY*( 1)Br 2 0.59 3.50 0.041 12. LP ( 2)Cl 4 / 20. RY*( 3)Br 2 0.70 16.43 0.097 12. LP ( 2)Cl 4 / 22. RY*( 1)Cl 3 0.60 4.99 0.050 12. LP ( 2)Cl 4 / 23. RY*( 2)Cl 3 0.62 3.60 0.043 12. LP ( 2)Cl 4 / 30. BD*( 1)Al 1 -Br 2 7.81 0.49 0.055 12. LP ( 2)Cl 4 / 31. BD*( 1)Al 1 -Cl 3 8.56 0.51 0.060 13. LP ( 3)Cl 4 / 4. LP*( 1)Al 1 20.93 0.23 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97702 -0.56995 31(g),32(g),16(g) 2. BD ( 1)Al 1 -Cl 3 1.98160 -0.61927 32(g),30(g),16(g) 3. BD ( 1)Al 1 -Cl 4 1.98160 -0.61927 31(g),30(g),16(g) 4. LP*( 1)Al 1 0.31170 -0.12044 5. LP ( 1)Br 2 1.98578 -0.65074 14(v),31(v),32(v) 6. LP ( 2)Br 2 1.93937 -0.32657 31(v),32(v),23(r),27(r) 22(r),26(r) 7. LP ( 3)Br 2 1.89305 -0.33111 4(v) 8. LP ( 1)Cl 3 1.98660 -0.65351 15(v),30(v),14(v),32(v) 9. LP ( 2)Cl 3 1.94258 -0.34665 32(v),30(v),20(r),27(r) 26(r),18(r) 10. LP ( 3)Cl 3 1.89742 -0.35059 4(v) 11. LP ( 1)Cl 4 1.98660 -0.65351 15(v),30(v),14(v),31(v) 12. LP ( 2)Cl 4 1.94258 -0.34665 31(v),30(v),20(r),23(r) 22(r),18(r) 13. LP ( 3)Cl 4 1.89742 -0.35059 4(v) 14. RY*( 1)Al 1 0.01016 0.25626 15. RY*( 2)Al 1 0.00783 0.23551 16. RY*( 3)Al 1 0.00011 3.08894 17. RY*( 4)Al 1 0.00007 0.15221 18. RY*( 1)Br 2 0.00017 3.15082 19. RY*( 2)Br 2 0.00015 0.50907 20. RY*( 3)Br 2 0.00010 16.08681 21. RY*( 4)Br 2 0.00002 0.58070 22. RY*( 1)Cl 3 0.00040 4.64402 23. RY*( 2)Cl 3 0.00029 3.25265 24. RY*( 3)Cl 3 0.00009 0.68998 25. RY*( 4)Cl 3 0.00003 0.98986 26. RY*( 1)Cl 4 0.00040 4.64402 27. RY*( 2)Cl 4 0.00029 3.25265 28. RY*( 3)Cl 4 0.00009 0.68998 29. RY*( 4)Cl 4 0.00003 0.98986 30. BD*( 1)Al 1 -Br 2 0.07937 0.14092 31. BD*( 1)Al 1 -Cl 3 0.08853 0.16792 32. BD*( 1)Al 1 -Cl 4 0.08853 0.16792 ------------------------------- Total Lewis 81.41163 ( 99.2825%) Valence non-Lewis 0.56813 ( 0.6928%) Rydberg non-Lewis 0.02023 ( 0.0247%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.003063193 2 35 0.000000000 0.000000000 0.031921190 3 17 0.000000000 0.025341663 -0.014428998 4 17 0.000000000 -0.025341663 -0.014428998 ------------------------------------------------------------------- Cartesian Forces: Max 0.031921190 RMS 0.015080720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031921190 RMS 0.019727341 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12891 R2 0.00000 0.25948 R3 0.00000 0.00000 0.25948 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02872 ITU= 0 Eigenvalues --- 0.02872 0.12891 0.25000 0.25000 0.25948 Eigenvalues --- 0.25948 RFO step: Lambda=-1.34088906D-02 EMin= 2.87155116D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09255536 RMS(Int)= 0.00918446 Iteration 2 RMS(Cart)= 0.00788003 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20201 0.03192 0.00000 0.22429 0.22429 4.42630 R2 3.95156 0.02915 0.00000 0.10683 0.10683 4.05839 R3 3.95156 0.02915 0.00000 0.10683 0.10683 4.05839 A1 2.11326 -0.00096 0.00000 -0.00363 -0.00363 2.10964 A2 2.11326 -0.00096 0.00000 -0.00363 -0.00363 2.10964 A3 2.05666 0.00191 0.00000 0.00725 0.00725 2.06391 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.031921 0.000450 NO RMS Force 0.019727 0.000300 NO Maximum Displacement 0.189482 0.001800 NO RMS Displacement 0.099071 0.001200 NO Predicted change in Energy=-7.195266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.519914 2 35 0 0.000000 0.000000 1.822382 3 17 0 0.000000 1.843298 -1.621940 4 17 0 0.000000 -1.843298 -1.621940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.342296 0.000000 3 Cl 2.147605 3.906546 0.000000 4 Cl 2.147605 3.906546 3.686596 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.542823 2 35 0 0.000000 0.000000 1.799473 3 17 0 0.000000 1.843298 -1.644849 4 17 0 0.000000 -1.843298 -1.644849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1267417 1.1184663 0.7329851 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.4018104067 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.47D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -45.2184539822 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 3.7541 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.009495837 2 35 0.000000000 0.000000000 -0.001575047 3 17 0.000000000 0.008135046 -0.003960395 4 17 0.000000000 -0.008135046 -0.003960395 ------------------------------------------------------------------- Cartesian Forces: Max 0.009495837 RMS 0.004622221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009014585 RMS 0.004951260 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.14D-03 DEPred=-7.20D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.0454D-01 8.1171D-01 Trust test= 9.93D-01 RLast= 2.71D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15662 R2 -0.00739 0.23198 R3 -0.00739 -0.02750 0.23198 A1 0.00237 0.00218 0.00218 0.24993 A2 0.00237 0.00218 0.00218 -0.00007 0.24993 A3 -0.00475 -0.00436 -0.00436 0.00013 0.00013 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24974 D1 0.00000 0.02872 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02872 0.15388 0.20580 0.25000 0.25102 Eigenvalues --- 0.25948 RFO step: Lambda=-6.01889063D-04 EMin= 2.87155116D-02 Quartic linear search produced a step of 0.16976. Iteration 1 RMS(Cart)= 0.02759553 RMS(Int)= 0.00005900 Iteration 2 RMS(Cart)= 0.00010622 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42630 -0.00158 0.03808 -0.03504 0.00304 4.42933 R2 4.05839 0.00901 0.01814 0.02923 0.04736 4.10575 R3 4.05839 0.00901 0.01814 0.02923 0.04736 4.10575 A1 2.10964 -0.00105 -0.00062 -0.00451 -0.00513 2.10451 A2 2.10964 -0.00105 -0.00062 -0.00451 -0.00513 2.10451 A3 2.06391 0.00210 0.00123 0.00903 0.01026 2.07417 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009015 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.051411 0.001800 NO RMS Displacement 0.027647 0.001200 NO Predicted change in Energy=-4.109983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.518674 2 35 0 0.000000 0.000000 1.825228 3 17 0 0.000000 1.870503 -1.623983 4 17 0 0.000000 -1.870503 -1.623983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.343902 0.000000 3 Cl 2.172668 3.923753 0.000000 4 Cl 2.172668 3.923753 3.741006 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.542148 2 35 0 0.000000 0.000000 1.801755 3 17 0 0.000000 1.870503 -1.647456 4 17 0 0.000000 -1.870503 -1.647456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653274 1.1154381 0.7242737 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1186634416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.67D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -45.2189650356 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 3.7582 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.003009388 2 35 0.000000000 0.000000000 -0.001950412 3 17 0.000000000 0.001481005 -0.000529488 4 17 0.000000000 -0.001481005 -0.000529488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009388 RMS 0.001218195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950412 RMS 0.001169229 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.11D-04 DEPred=-4.11D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 8.4853D-01 2.0465D-01 Trust test= 1.24D+00 RLast= 6.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16151 R2 -0.00045 0.21072 R3 -0.00045 -0.04876 0.21072 A1 0.00235 0.00648 0.00648 0.24936 A2 0.00235 0.00648 0.00648 -0.00064 0.24936 A3 -0.00469 -0.01296 -0.01296 0.00129 0.00129 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24743 D1 0.00000 0.02872 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02872 0.15562 0.16191 0.25000 0.25208 Eigenvalues --- 0.25948 RFO step: Lambda=-2.69310671D-05 EMin= 2.87155116D-02 Quartic linear search produced a step of 0.22347. Iteration 1 RMS(Cart)= 0.00850677 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42933 -0.00195 0.00068 -0.01247 -0.01179 4.41755 R2 4.10575 0.00154 0.01058 0.00006 0.01064 4.11639 R3 4.10575 0.00154 0.01058 0.00006 0.01064 4.11639 A1 2.10451 -0.00041 -0.00115 -0.00100 -0.00215 2.10236 A2 2.10451 -0.00041 -0.00115 -0.00100 -0.00215 2.10236 A3 2.07417 0.00081 0.00229 0.00200 0.00429 2.07846 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.013647 0.001800 NO RMS Displacement 0.008514 0.001200 NO Predicted change in Energy=-2.944947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.517697 2 35 0 0.000000 0.000000 1.819967 3 17 0 0.000000 1.877725 -1.621841 4 17 0 0.000000 -1.877725 -1.621841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.337664 0.000000 3 Cl 2.178299 3.920701 0.000000 4 Cl 2.178299 3.920701 3.755450 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539968 2 35 0 0.000000 0.000000 1.797697 3 17 0 0.000000 1.877725 -1.644112 4 17 0 0.000000 -1.877725 -1.644112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0494713 1.1203397 0.7243662 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.0885031579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.72D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. SCF Done: E(RB3LYP) = -45.2189993922 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 3.7586 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 0.000335401 2 35 0.000000000 0.000000000 -0.000543598 3 17 0.000000000 0.000029977 0.000104099 4 17 0.000000000 -0.000029977 0.000104099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543598 RMS 0.000189618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543598 RMS 0.000245335 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.44D-05 DEPred=-2.94D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9474D-02 Trust test= 1.17D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13703 R2 0.00775 0.21377 R3 0.00775 -0.04572 0.21377 A1 -0.00340 0.00974 0.00974 0.24797 A2 -0.00340 0.00974 0.00974 -0.00203 0.24797 A3 0.00679 -0.01948 -0.01948 0.00406 0.00406 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24189 D1 0.00000 0.02872 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02872 0.12978 0.16155 0.25000 0.25159 Eigenvalues --- 0.25948 RFO step: Lambda=-1.70044555D-06 EMin= 2.87155116D-02 Quartic linear search produced a step of 0.14468. Iteration 1 RMS(Cart)= 0.00217055 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.03D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41755 -0.00054 -0.00171 -0.00240 -0.00411 4.41344 R2 4.11639 -0.00003 0.00154 -0.00127 0.00027 4.11666 R3 4.11639 -0.00003 0.00154 -0.00127 0.00027 4.11666 A1 2.10236 -0.00014 -0.00031 -0.00038 -0.00069 2.10167 A2 2.10236 -0.00014 -0.00031 -0.00038 -0.00069 2.10167 A3 2.07846 0.00029 0.00062 0.00075 0.00137 2.07984 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.004232 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-1.403092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.517762 2 35 0 0.000000 0.000000 1.817728 3 17 0 0.000000 1.878609 -1.620689 4 17 0 0.000000 -1.878609 -1.620689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.335490 0.000000 3 Cl 2.178444 3.918148 0.000000 4 Cl 2.178444 3.918148 3.757217 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539544 2 35 0 0.000000 0.000000 1.795946 3 17 0 0.000000 1.878609 -1.642471 4 17 0 0.000000 -1.878609 -1.642471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0475437 1.1225403 0.7250440 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.0976202529 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. SCF Done: E(RB3LYP) = -45.2190010063 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 3.7585 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000125566 2 35 0.000000000 0.000000000 -0.000036580 3 17 0.000000000 -0.000033092 0.000081073 4 17 0.000000000 0.000033092 0.000081073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125566 RMS 0.000051994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145895 RMS 0.000078331 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-06 DEPred=-1.40D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-03 DXNew= 8.4853D-01 1.3371D-02 Trust test= 1.15D+00 RLast= 4.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13914 R2 -0.00742 0.21361 R3 -0.00742 -0.04588 0.21361 A1 -0.01666 0.00820 0.00820 0.24325 A2 -0.01666 0.00820 0.00820 -0.00675 0.24325 A3 0.03332 -0.01641 -0.01641 0.01351 0.01351 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22298 D1 0.00000 0.02872 ITU= 1 1 1 1 0 Eigenvalues --- 0.02872 0.12030 0.15536 0.24069 0.25000 Eigenvalues --- 0.25948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.75443326D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17211 -0.17211 Iteration 1 RMS(Cart)= 0.00072547 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.92D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41344 -0.00004 -0.00071 0.00015 -0.00056 4.41287 R2 4.11666 -0.00007 0.00005 -0.00038 -0.00033 4.11633 R3 4.11666 -0.00007 0.00005 -0.00038 -0.00033 4.11633 A1 2.10167 -0.00007 -0.00012 -0.00025 -0.00037 2.10131 A2 2.10167 -0.00007 -0.00012 -0.00025 -0.00037 2.10131 A3 2.07984 0.00015 0.00024 0.00050 0.00073 2.08057 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-1.136824D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3355 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1784 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.1784 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.4171 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.4171 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 119.1658 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.517762 2 35 0 0.000000 0.000000 1.817728 3 17 0 0.000000 1.878609 -1.620689 4 17 0 0.000000 -1.878609 -1.620689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.335490 0.000000 3 Cl 2.178444 3.918148 0.000000 4 Cl 2.178444 3.918148 3.757217 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539544 2 35 0 0.000000 0.000000 1.795946 3 17 0 0.000000 1.878609 -1.642471 4 17 0 0.000000 -1.878609 -1.642471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0475437 1.1225403 0.7250440 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84702 -0.83498 -0.79587 -0.47423 -0.41040 Alpha occ. eigenvalues -- -0.40359 -0.37453 -0.35440 -0.35290 -0.35063 Alpha occ. eigenvalues -- -0.33582 -0.32893 Alpha virt. eigenvalues -- -0.11202 -0.08949 0.02573 0.03105 0.15922 Alpha virt. eigenvalues -- 0.16998 0.18767 0.48719 0.49716 0.52954 Alpha virt. eigenvalues -- 0.64969 0.66786 0.70667 0.72072 0.72823 Alpha virt. eigenvalues -- 0.73507 3.39608 7.17327 7.18908 18.60659 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84702 -0.83498 -0.79587 -0.47423 -0.41040 1 1 Al 1S 0.12197 0.00000 0.05911 0.35000 0.00000 2 2S 0.00221 0.00000 0.01341 0.19071 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08970 0.00000 0.00000 0.28914 5 3PZ -0.04052 0.00000 0.07892 -0.00720 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.01896 0.00000 0.00000 -0.00197 8 4PZ 0.00882 0.00000 -0.01287 -0.00082 0.00000 9 2 Br 1S 0.03429 0.00000 0.27413 -0.06027 0.00000 10 2S 0.08809 0.00000 0.72721 -0.19780 0.00000 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00365 0.00000 0.00000 0.09545 13 3PZ -0.01659 0.00000 -0.08189 -0.18541 0.00000 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 -0.00001 0.00000 0.00000 0.08464 16 4PZ -0.01255 0.00000 -0.04469 -0.14284 0.00000 17 3 Cl 1S 0.39833 0.41568 -0.06672 -0.13690 -0.09658 18 2S 0.27750 0.29366 -0.05023 -0.15142 -0.10471 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY -0.05502 -0.04894 0.00627 -0.19480 -0.24505 21 3PZ 0.03051 0.03139 0.00013 0.11295 0.22325 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY -0.04394 -0.03822 0.00166 -0.17768 -0.21836 24 4PZ 0.02638 0.02235 -0.00078 0.10223 0.20646 25 4 Cl 1S 0.39833 -0.41568 -0.06672 -0.13690 0.09658 26 2S 0.27750 -0.29366 -0.05023 -0.15142 0.10471 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.05502 -0.04894 -0.00627 0.19480 -0.24505 29 3PZ 0.03051 -0.03139 0.00013 0.11295 -0.22325 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.04394 -0.03822 -0.00166 0.17768 -0.21836 32 4PZ 0.02638 -0.02235 -0.00078 0.10223 -0.20646 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.40359 -0.37453 -0.35440 -0.35290 -0.35063 1 1 Al 1S -0.03307 0.00000 -0.01801 0.00000 0.00000 2 2S -0.01969 0.00000 -0.01964 0.00000 0.00000 3 3PX 0.00000 0.19007 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01645 5 3PZ -0.30172 0.00000 -0.03791 0.00000 0.00000 6 4PX 0.00000 0.11169 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.09891 8 4PZ -0.01532 0.00000 0.10705 0.00000 0.00000 9 2 Br 1S 0.05643 0.00000 0.00859 0.00000 0.00000 10 2S 0.18594 0.00000 -0.00332 0.00000 0.00000 11 3PX 0.00000 0.15660 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.18346 13 3PZ 0.36512 0.00000 0.22001 0.00000 0.00000 14 4PX 0.00000 0.11928 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.16831 16 4PZ 0.27850 0.00000 0.20881 0.00000 0.00000 17 3 Cl 1S -0.04433 0.00000 -0.00587 0.00000 0.00357 18 2S -0.05150 0.00000 0.02122 0.00000 -0.03592 19 3PX 0.00000 0.32730 0.00000 0.37224 0.00000 20 3PY -0.21657 0.00000 0.08248 0.00000 0.26583 21 3PZ -0.04766 0.00000 0.33257 0.00000 0.23258 22 4PX 0.00000 0.32883 0.00000 0.41044 0.00000 23 4PY -0.20006 0.00000 0.07751 0.00000 0.29537 24 4PZ -0.05587 0.00000 0.35686 0.00000 0.23162 25 4 Cl 1S -0.04433 0.00000 -0.00587 0.00000 -0.00357 26 2S -0.05150 0.00000 0.02122 0.00000 0.03592 27 3PX 0.00000 0.32730 0.00000 -0.37224 0.00000 28 3PY 0.21657 0.00000 -0.08248 0.00000 0.26583 29 3PZ -0.04766 0.00000 0.33257 0.00000 -0.23258 30 4PX 0.00000 0.32883 0.00000 -0.41044 0.00000 31 4PY 0.20006 0.00000 -0.07751 0.00000 0.29537 32 4PZ -0.05587 0.00000 0.35686 0.00000 -0.23162 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33582 -0.32893 -0.11202 -0.08949 0.02573 1 1 Al 1S 0.00000 0.00000 0.44087 0.00000 0.00000 2 2S 0.00000 0.00000 0.98041 0.00000 0.00000 3 3PX 0.05606 0.00000 0.00000 0.60935 0.00000 4 3PY 0.00000 0.02440 0.00000 0.00000 0.49354 5 3PZ 0.00000 0.00000 0.02768 0.00000 0.00000 6 4PX 0.02445 0.00000 0.00000 0.55703 0.00000 7 4PY 0.00000 0.04858 0.00000 0.00000 1.24440 8 4PZ 0.00000 0.00000 -0.00878 0.00000 0.00000 9 2 Br 1S 0.00000 0.00000 -0.06182 0.00000 0.00000 10 2S 0.00000 0.00000 -0.30730 0.00000 0.00000 11 3PX 0.51036 0.00000 0.00000 -0.17297 0.00000 12 3PY 0.00000 0.50597 0.00000 0.00000 -0.19493 13 3PZ 0.00000 0.00000 0.27302 0.00000 0.00000 14 4PX 0.50020 0.00000 0.00000 -0.23467 0.00000 15 4PY 0.00000 0.47294 0.00000 0.00000 -0.29626 16 4PZ 0.00000 0.00000 0.41763 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00228 -0.10586 0.00000 -0.15144 18 2S 0.00000 -0.02318 -0.26807 0.00000 -0.54742 19 3PX -0.12999 0.00000 0.00000 -0.16506 0.00000 20 3PY 0.00000 -0.03841 0.19173 0.00000 0.05079 21 3PZ 0.00000 -0.16249 -0.11552 0.00000 -0.13988 22 4PX -0.15025 0.00000 0.00000 -0.23832 0.00000 23 4PY 0.00000 -0.02816 0.31765 0.00000 0.20712 24 4PZ 0.00000 -0.17968 -0.18554 0.00000 -0.29085 25 4 Cl 1S 0.00000 0.00228 -0.10586 0.00000 0.15144 26 2S 0.00000 0.02318 -0.26807 0.00000 0.54742 27 3PX -0.12999 0.00000 0.00000 -0.16506 0.00000 28 3PY 0.00000 -0.03841 -0.19173 0.00000 0.05079 29 3PZ 0.00000 0.16249 -0.11552 0.00000 0.13988 30 4PX -0.15025 0.00000 0.00000 -0.23832 0.00000 31 4PY 0.00000 -0.02816 -0.31765 0.00000 0.20712 32 4PZ 0.00000 0.17968 -0.18554 0.00000 0.29085 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.03105 0.15922 0.16998 0.18767 0.48719 1 1 Al 1S -0.02365 0.00000 -0.01169 0.00000 -0.05620 2 2S -0.05446 0.00000 -0.03817 0.00000 0.77846 3 3PX 0.00000 -1.13396 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.41658 0.00000 5 3PZ 0.51471 0.00000 1.36943 0.00000 0.25571 6 4PX 0.00000 1.30536 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.30263 0.00000 8 4PZ 1.16317 0.00000 -1.30205 0.00000 0.09037 9 2 Br 1S -0.10247 0.00000 0.00654 0.00000 -0.05485 10 2S -0.64559 0.00000 0.27639 0.00000 -0.28507 11 3PX 0.00000 -0.06380 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.02691 0.00000 13 3PZ 0.14337 0.00000 0.16333 0.00000 -1.25114 14 4PX 0.00000 -0.11546 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.10525 0.00000 16 4PZ 0.42260 0.00000 0.27204 0.00000 1.57580 17 3 Cl 1S 0.09408 0.00000 0.01385 -0.01838 -0.02502 18 2S 0.32229 0.00000 -0.10860 0.19316 -0.10086 19 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 20 3PY -0.14615 0.00000 -0.07356 0.13583 -0.06342 21 3PZ -0.09800 0.00000 0.05497 -0.07714 0.14506 22 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 23 4PY -0.29956 0.00000 -0.12359 0.28817 0.08268 24 4PZ -0.09610 0.00000 0.16204 -0.12006 -0.16847 25 4 Cl 1S 0.09408 0.00000 0.01385 0.01838 -0.02502 26 2S 0.32229 0.00000 -0.10860 -0.19316 -0.10086 27 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 28 3PY 0.14615 0.00000 0.07356 0.13583 0.06342 29 3PZ -0.09800 0.00000 0.05497 0.07714 0.14506 30 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 31 4PY 0.29956 0.00000 0.12359 0.28817 -0.08268 32 4PZ -0.09610 0.00000 0.16204 0.12006 -0.16847 21 22 23 24 25 (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.49716 0.52954 0.64969 0.66786 0.70667 1 1 Al 1S 0.00000 0.00000 0.00000 -0.06367 0.00000 2 2S 0.00000 0.00000 0.00000 0.73721 0.00000 3 3PX 0.03304 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.06795 0.00000 0.00000 -0.36058 5 3PZ 0.00000 0.00000 0.00000 -0.33233 0.00000 6 4PX -0.29046 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.61936 0.00000 0.00000 -0.20610 8 4PZ 0.00000 0.00000 0.00000 -0.16555 0.00000 9 2 Br 1S 0.00000 0.00000 0.00000 0.00378 0.00000 10 2S 0.00000 0.00000 0.00000 -0.00572 0.00000 11 3PX -1.23892 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 -1.26815 0.00000 0.00000 0.10533 13 3PZ 0.00000 0.00000 0.00000 0.16611 0.00000 14 4PX 1.32296 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 1.45268 0.00000 0.00000 -0.05244 16 4PZ 0.00000 0.00000 0.00000 -0.22816 0.00000 17 3 Cl 1S 0.00000 0.06889 0.00000 -0.10290 0.07661 18 2S 0.00000 0.20941 0.00000 -0.19441 0.11939 19 3PX 0.16581 0.00000 0.84210 0.00000 0.00000 20 3PY 0.00000 0.06387 0.00000 -0.81711 0.13329 21 3PZ 0.00000 -0.05298 0.00000 0.20477 -0.83852 22 4PX -0.09957 0.00000 -0.82945 0.00000 0.00000 23 4PY 0.00000 -0.10587 0.00000 1.00708 -0.25082 24 4PZ 0.00000 0.13212 0.00000 -0.26403 0.96161 25 4 Cl 1S 0.00000 -0.06889 0.00000 -0.10290 -0.07661 26 2S 0.00000 -0.20941 0.00000 -0.19441 -0.11939 27 3PX 0.16581 0.00000 -0.84210 0.00000 0.00000 28 3PY 0.00000 0.06387 0.00000 0.81711 0.13329 29 3PZ 0.00000 0.05298 0.00000 0.20477 0.83852 30 4PX -0.09957 0.00000 0.82945 0.00000 0.00000 31 4PY 0.00000 -0.10587 0.00000 -1.00708 -0.25082 32 4PZ 0.00000 -0.13212 0.00000 -0.26403 -0.96161 26 27 28 29 30 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.72072 0.72823 0.73507 3.39608 7.17327 1 1 Al 1S 0.01468 0.00000 0.00000 2.01547 0.07077 2 2S -0.11265 0.00000 0.00000 -1.87087 -1.41024 3 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 4 3PY 0.00000 0.36766 0.00000 0.00000 0.00000 5 3PZ 0.05581 0.00000 0.00000 -0.07935 0.26031 6 4PX 0.00000 0.00000 -0.52971 0.00000 0.00000 7 4PY 0.00000 -0.32429 0.00000 0.00000 0.00000 8 4PZ -0.59083 0.00000 0.00000 0.00317 0.65824 9 2 Br 1S 0.03760 0.00000 0.00000 0.02771 -0.00472 10 2S 0.26515 0.00000 0.00000 0.20249 -0.03971 11 3PX 0.00000 0.00000 -0.28163 0.00000 0.00000 12 3PY 0.00000 -0.09830 0.00000 0.00000 0.00000 13 3PZ -0.22239 0.00000 0.00000 -0.12694 0.02865 14 4PX 0.00000 0.00000 0.42545 0.00000 0.00000 15 4PY 0.00000 0.14249 0.00000 0.00000 0.00000 16 4PZ 0.15433 0.00000 0.00000 0.20170 -0.07252 17 3 Cl 1S -0.02518 -0.01677 0.00000 0.08829 -1.51440 18 2S -0.07968 0.04089 0.00000 0.08628 2.17020 19 3PX 0.00000 0.00000 -0.84236 0.00000 0.00000 20 3PY -0.21318 -0.85131 0.00000 -0.14075 0.21098 21 3PZ -0.81867 -0.12903 0.00000 0.07627 -0.02184 22 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 23 4PY 0.26301 0.97272 0.00000 0.30063 -0.61222 24 4PZ 0.90705 0.09098 0.00000 -0.16069 0.09350 25 4 Cl 1S -0.02518 0.01677 0.00000 0.08829 -1.51440 26 2S -0.07968 -0.04089 0.00000 0.08628 2.17020 27 3PX 0.00000 0.00000 -0.84236 0.00000 0.00000 28 3PY 0.21318 -0.85131 0.00000 0.14075 -0.21098 29 3PZ -0.81867 0.12903 0.00000 0.07627 -0.02184 30 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 31 4PY -0.26301 0.97272 0.00000 -0.30063 0.61222 32 4PZ 0.90705 -0.09098 0.00000 -0.16069 0.09350 31 32 (B2)--V (A1)--V Eigenvalues -- 7.18908 18.60659 1 1 Al 1S 0.00000 0.02916 2 2S 0.00000 -0.39580 3 3PX 0.00000 0.00000 4 3PY -0.40767 0.00000 5 3PZ 0.00000 -0.12725 6 4PX 0.00000 0.00000 7 4PY -1.17780 0.00000 8 4PZ 0.00000 -0.41078 9 2 Br 1S 0.00000 -1.45552 10 2S 0.00000 1.60988 11 3PX 0.00000 0.00000 12 3PY -0.18135 0.00000 13 3PZ 0.00000 0.10338 14 4PX 0.00000 0.00000 15 4PY 0.49556 0.00000 16 4PZ 0.00000 -0.34690 17 3 Cl 1S -1.51992 0.00662 18 2S 2.21484 -0.02846 19 3PX 0.00000 0.00000 20 3PY 0.09380 -0.01706 21 3PZ -0.15713 -0.05125 22 4PX 0.00000 0.00000 23 4PY -0.30739 0.05153 24 4PZ 0.44769 0.13108 25 4 Cl 1S 1.51992 0.00662 26 2S -2.21484 -0.02846 27 3PX 0.00000 0.00000 28 3PY 0.09380 0.01706 29 3PZ 0.15713 -0.05125 30 4PX 0.00000 0.00000 31 4PY -0.30739 -0.05153 32 4PZ -0.44769 0.13108 Density Matrix: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.13763 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18503 5 3PZ 0.01573 0.01256 0.00000 0.00000 0.20078 6 4PX 0.00000 0.00000 0.04520 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00109 0.00000 8 4PZ -0.00278 -0.00422 0.00000 0.00000 -0.00161 9 2 Br 1S -0.00546 -0.01804 0.00000 0.00000 0.00665 10 2S -0.04318 -0.06274 0.00000 0.00000 -0.00146 11 3PX 0.00000 0.00000 0.11675 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.08658 0.00000 13 3PZ -0.17559 -0.09600 0.00000 0.00000 -0.24592 14 4PX 0.00000 0.00000 0.10143 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.07756 0.00000 16 4PZ -0.13428 -0.07490 0.00000 0.00000 -0.18787 17 3 Cl 1S -0.00340 -0.05027 0.00000 0.01873 -0.01364 18 2S -0.04160 -0.05668 0.00000 -0.01018 0.00123 19 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 20 3PY -0.13769 -0.06909 0.00000 -0.14361 0.13269 21 3PZ 0.07770 0.03203 0.00000 0.13446 -0.00053 22 4PX 0.00000 0.00000 0.10816 0.00000 0.00000 23 4PY -0.12446 -0.06309 0.00000 -0.12478 0.12123 24 4PZ 0.06874 0.02727 0.00000 0.12226 0.00292 25 4 Cl 1S -0.00340 -0.05027 0.00000 -0.01873 -0.01364 26 2S -0.04160 -0.05668 0.00000 0.01018 0.00123 27 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 28 3PY 0.13769 0.06909 0.00000 -0.14361 -0.13269 29 3PZ 0.07770 0.03203 0.00000 -0.13446 -0.00053 30 4PX 0.00000 0.00000 0.10816 0.00000 0.00000 31 4PY 0.12446 0.06309 0.00000 -0.12478 -0.12123 32 4PZ 0.06874 0.02727 0.00000 -0.12226 0.00292 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Br 1S 0.00000 0.00000 -0.00624 0.16643 10 2S 0.00000 0.00000 -0.02324 0.44952 1.22062 11 3PX 0.05994 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.08494 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.03803 0.02131 0.08564 14 4PX 0.05111 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.07891 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.03733 0.02688 0.09147 17 3 Cl 1S 0.00000 -0.01490 0.00907 0.00214 0.01085 18 2S 0.00000 -0.02008 0.01256 0.00430 0.01644 19 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 0.05168 0.02348 0.00012 -0.00459 21 3PZ 0.00000 0.02815 0.07301 -0.01112 -0.05906 22 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.05800 0.02220 -0.00193 -0.00994 24 4PZ 0.00000 0.02670 0.07843 -0.01111 -0.06008 25 4 Cl 1S 0.00000 0.01490 0.00907 0.00214 0.01085 26 2S 0.00000 0.02008 0.01256 0.00430 0.01644 27 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.05168 -0.02348 -0.00012 0.00459 29 3PZ 0.00000 -0.02815 0.07301 -0.01112 -0.05906 30 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.05800 -0.02220 0.00193 0.00994 32 4PZ 0.00000 -0.02670 0.07843 -0.01111 -0.06008 11 12 13 14 15 11 3PX 0.56999 12 3PY 0.00000 0.59756 13 3PZ 0.00000 0.00000 0.44615 14 4PX 0.54792 0.00000 0.00000 0.52885 15 4PY 0.00000 0.55650 0.00000 0.00000 0.51834 16 4PZ 0.00000 0.00000 0.35596 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.01641 0.01352 0.00000 -0.01732 18 2S 0.00000 -0.05449 0.02690 0.00000 -0.05175 19 3PX -0.03018 0.00000 0.00000 -0.05196 0.00000 20 3PY 0.00000 0.01153 -0.04882 0.00000 0.01167 21 3PZ 0.00000 -0.03625 0.06861 0.00000 -0.03762 22 4PX -0.05038 0.00000 0.00000 -0.07186 0.00000 23 4PY 0.00000 0.03792 -0.04491 0.00000 0.03583 24 4PZ 0.00000 -0.05726 0.07757 0.00000 -0.05704 25 4 Cl 1S 0.00000 0.01641 0.01352 0.00000 0.01732 26 2S 0.00000 0.05449 0.02690 0.00000 0.05175 27 3PX -0.03018 0.00000 0.00000 -0.05196 0.00000 28 3PY 0.00000 0.01153 0.04882 0.00000 0.01167 29 3PZ 0.00000 0.03625 0.06861 0.00000 0.03762 30 4PX -0.05038 0.00000 0.00000 -0.07186 0.00000 31 4PY 0.00000 0.03792 0.04491 0.00000 0.03583 32 4PZ 0.00000 0.05726 0.07757 0.00000 0.05704 16 17 18 19 20 16 4PZ 0.28744 17 3 Cl 1S 0.00793 0.73200 18 2S 0.02096 0.53777 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY -0.02971 0.03562 0.05889 0.00000 0.45862 21 3PZ 0.07929 -0.02094 -0.03575 0.00000 0.05179 22 4PX 0.00000 0.00000 0.00000 0.55988 0.00000 23 4PY -0.02735 0.04289 0.05652 0.00000 0.44348 24 4PZ 0.08811 -0.02493 -0.03376 0.00000 0.07390 25 4 Cl 1S 0.00793 0.00345 0.00933 0.00000 0.01817 26 2S 0.02096 0.00933 0.01306 0.00000 0.04838 27 3PX 0.00000 0.00000 0.00000 -0.02909 0.00000 28 3PY 0.02971 -0.01817 -0.04838 0.00000 0.07973 29 3PZ 0.07929 0.00831 0.03923 0.00000 0.00449 30 4PX 0.00000 0.00000 0.00000 -0.05125 0.00000 31 4PY 0.02735 -0.01760 -0.04979 0.00000 0.09644 32 4PZ 0.08811 0.01272 0.04308 0.00000 0.00675 21 22 23 24 25 21 3PZ 0.51576 22 4PX 0.00000 0.59833 23 4PY 0.07446 0.00000 0.43343 24 4PZ 0.52710 0.00000 0.09410 0.54135 25 4 Cl 1S 0.00831 0.00000 0.01760 0.01272 0.73200 26 2S 0.03923 0.00000 0.04979 0.04308 0.53777 27 3PX 0.00000 -0.05125 0.00000 0.00000 0.00000 28 3PY -0.00449 0.00000 0.09644 -0.00675 -0.03562 29 3PZ -0.00952 0.00000 -0.01884 0.00767 -0.02094 30 4PX 0.00000 -0.07551 0.00000 0.00000 0.00000 31 4PY 0.01884 0.00000 0.11529 0.01604 -0.04289 32 4PZ 0.00767 0.00000 -0.01604 0.02512 -0.02493 26 27 28 29 30 26 2S 0.40918 27 3PX 0.00000 0.52518 28 3PY -0.05889 0.00000 0.45862 29 3PZ -0.03575 0.00000 -0.05179 0.51576 30 4PX 0.00000 0.55988 0.00000 0.00000 0.59833 31 4PY -0.05652 0.00000 0.44348 -0.07446 0.00000 32 4PZ -0.03376 0.00000 -0.07390 0.52710 0.00000 31 32 31 4PY 0.43343 32 4PZ -0.09410 0.54135 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.11730 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18503 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.20078 6 4PX 0.00000 0.00000 0.02892 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00069 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 9 2 Br 1S -0.00043 -0.00289 0.00000 0.00000 0.00103 10 2S -0.00807 -0.01977 0.00000 0.00000 -0.00042 11 3PX 0.00000 0.00000 0.00680 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00504 0.00000 13 3PZ 0.02584 0.01344 0.00000 0.00000 0.06265 14 4PX 0.00000 0.00000 0.01994 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.01525 0.00000 16 4PZ 0.05621 0.03014 0.00000 0.00000 0.08037 17 3 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 18 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 19 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 20 3PY 0.01465 0.00603 0.00000 0.02134 0.01565 21 3PZ 0.00485 0.00164 0.00000 0.01586 0.00001 22 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 23 4PY 0.04234 0.01856 0.00000 0.03486 0.03409 24 4PZ 0.01373 0.00471 0.00000 0.03438 0.00010 25 4 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 26 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 27 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 28 3PY 0.01465 0.00603 0.00000 0.02134 0.01565 29 3PZ 0.00485 0.00164 0.00000 0.01586 0.00001 30 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 31 4PY 0.04234 0.01856 0.00000 0.03486 0.03409 32 4PZ 0.01373 0.00471 0.00000 0.03438 0.00010 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Br 1S 0.00000 0.00000 -0.00194 0.16643 10 2S 0.00000 0.00000 -0.01240 0.32438 1.22062 11 3PX 0.00740 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.01049 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 -0.00468 0.00000 0.00000 14 4PX 0.01840 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.02841 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 -0.00793 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00503 -0.00180 0.00000 0.00001 18 2S 0.00000 -0.01012 -0.00372 0.00000 0.00013 19 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 -0.00165 0.00173 0.00000 0.00000 21 3PZ 0.00000 0.00208 0.00369 0.00000 -0.00004 22 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 -0.00203 0.00465 0.00000 0.00009 24 4PZ 0.00000 0.00560 0.01561 -0.00003 -0.00104 25 4 Cl 1S 0.00000 -0.00503 -0.00180 0.00000 0.00001 26 2S 0.00000 -0.01012 -0.00372 0.00000 0.00013 27 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00165 0.00173 0.00000 0.00000 29 3PZ 0.00000 0.00208 0.00369 0.00000 -0.00004 30 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00203 0.00465 0.00000 0.00009 32 4PZ 0.00000 0.00560 0.01561 -0.00003 -0.00104 11 12 13 14 15 11 3PX 0.56999 12 3PY 0.00000 0.59756 13 3PZ 0.00000 0.00000 0.44615 14 4PX 0.37236 0.00000 0.00000 0.52885 15 4PY 0.00000 0.37819 0.00000 0.00000 0.51834 16 4PZ 0.00000 0.00000 0.24191 0.00000 0.00000 17 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 18 2S 0.00000 -0.00009 -0.00008 0.00000 -0.00123 19 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 21 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 22 4PX -0.00003 0.00000 0.00000 -0.00096 0.00000 23 4PY 0.00000 -0.00006 -0.00018 0.00000 -0.00046 24 4PZ 0.00000 -0.00023 -0.00053 0.00000 -0.00274 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 26 2S 0.00000 -0.00009 -0.00008 0.00000 -0.00123 27 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 30 4PX -0.00003 0.00000 0.00000 -0.00096 0.00000 31 4PY 0.00000 -0.00006 -0.00018 0.00000 -0.00046 32 4PZ 0.00000 -0.00023 -0.00053 0.00000 -0.00274 16 17 18 19 20 16 4PZ 0.28744 17 3 Cl 1S -0.00008 0.73200 18 2S -0.00091 0.45662 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY -0.00016 0.00000 0.00000 0.00000 0.45862 21 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35703 0.00000 23 4PY -0.00131 0.00000 0.00000 0.00000 0.28280 24 4PZ -0.00658 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S -0.00008 0.00000 0.00002 0.00000 0.00000 26 2S -0.00091 0.00002 0.00021 0.00000 -0.00012 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00016 0.00000 -0.00012 0.00000 0.00000 29 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 31 4PY -0.00131 -0.00011 -0.00186 0.00000 -0.00066 32 4PZ -0.00658 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.51576 22 4PX 0.00000 0.59833 23 4PY 0.00000 0.00000 0.43343 24 4PZ 0.33613 0.00000 0.00000 0.54135 25 4 Cl 1S 0.00000 0.00000 -0.00011 0.00000 0.73200 26 2S 0.00000 0.00000 -0.00186 0.00000 0.45662 27 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00066 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00077 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00961 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000 26 27 28 29 30 26 2S 0.40918 27 3PX 0.00000 0.52518 28 3PY 0.00000 0.00000 0.45862 29 3PZ 0.00000 0.00000 0.00000 0.51576 30 4PX 0.00000 0.35703 0.00000 0.00000 0.59833 31 4PY 0.00000 0.00000 0.28280 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.33613 0.00000 31 32 31 4PY 0.43343 32 4PZ 0.00000 0.54135 Gross orbital populations: 1 1 1 Al 1S 0.60418 2 2S 0.20870 3 3PX 0.18885 4 3PY 0.42013 5 3PZ 0.44586 6 4PX 0.13598 7 4PY 0.04231 8 4PZ 0.03625 9 2 Br 1S 0.48654 10 2S 1.50266 11 3PX 0.95648 12 3PY 0.99053 13 3PZ 0.78373 14 4PX 0.93754 15 4PY 0.93068 16 4PZ 0.66862 17 3 Cl 1S 1.17554 18 2S 0.81183 19 3PX 0.89413 20 3PY 0.79821 21 3PZ 0.87906 22 4PX 0.99644 23 4PY 0.83454 24 4PZ 0.94071 25 4 Cl 1S 1.17554 26 2S 0.81183 27 3PX 0.89413 28 3PY 0.79821 29 3PZ 0.87906 30 4PX 0.99644 31 4PY 0.83454 32 4PZ 0.94071 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190387 0.322887 0.284497 0.284497 2 Br 0.322887 6.969078 -0.017589 -0.017589 3 Cl 0.284497 -0.017589 7.078975 -0.015411 4 Cl 0.284497 -0.017589 -0.015411 7.078975 Mulliken charges: 1 1 Al 0.917731 2 Br -0.256787 3 Cl -0.330472 4 Cl -0.330472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917731 2 Br -0.256787 3 Cl -0.330472 4 Cl -0.330472 Electronic spatial extent (au): = 517.4760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5315 Tot= 0.5315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5455 YY= -59.1332 ZZ= -57.9772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3398 YY= -4.2479 ZZ= -3.0919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.2233 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6764 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5382 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6062 YYYY= -609.7365 ZZZZ= -789.8192 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.0142 XXZZ= -142.0588 YYZZ= -248.2211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.509762025286D+01 E-N=-1.599921934265D+02 KE= 1.639253415311D+01 Symmetry A1 KE= 6.072645611740D+00 Symmetry A2 KE= 1.745617222445D+00 Symmetry B1 KE= 2.792591617215D+00 Symmetry B2 KE= 5.781679701708D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.847019 0.506993 2 (B2)--O -0.834975 0.551787 3 (A1)--O -0.795867 0.457724 4 (A1)--O -0.474231 0.564880 5 (B2)--O -0.410395 0.787009 6 (A1)--O -0.403585 0.673670 7 (B1)--O -0.374534 0.725115 8 (A1)--O -0.354402 0.833055 9 (A2)--O -0.352902 0.872809 10 (B2)--O -0.350635 0.841027 11 (B1)--O -0.335817 0.671181 12 (B2)--O -0.328929 0.711016 13 (A1)--V -0.112024 0.748579 14 (B1)--V -0.089494 0.544798 15 (B2)--V 0.025729 0.581799 16 (A1)--V 0.031048 0.612231 17 (B1)--V 0.159220 0.486952 18 (A1)--V 0.169983 0.691914 19 (B2)--V 0.187671 0.748459 20 (A1)--V 0.487185 1.165419 21 (B1)--V 0.497159 1.200540 22 (B2)--V 0.529540 1.193831 23 (A2)--V 0.649690 1.639247 24 (A1)--V 0.667858 1.595467 25 (B2)--V 0.706670 1.639441 26 (A1)--V 0.720718 1.674447 27 (B2)--V 0.728228 1.692449 28 (B1)--V 0.735069 1.658763 29 (A1)--V 3.396078 1.173483 30 (A1)--V 7.173270 2.745744 31 (B2)--V 7.189076 2.764793 32 (A1)--V 18.606589 4.319696 Total kinetic energy from orbitals= 1.639253415311D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: fragment_opt_freq Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69910 -0.17107 2 Al 1 S Ryd( 4S) 0.00003 3.19306 3 Al 1 px Val( 3p) 0.27919 -0.12425 4 Al 1 px Ryd( 4p) 0.00093 0.15519 5 Al 1 py Val( 3p) 0.31522 0.01495 6 Al 1 py Ryd( 4p) 0.00745 0.24244 7 Al 1 pz Val( 3p) 0.34526 0.00157 8 Al 1 pz Ryd( 4p) 0.00927 0.25461 9 Br 2 S Val( 4S) 1.92086 -0.73864 10 Br 2 S Ryd( 5S) 0.00012 18.36913 11 Br 2 px Val( 4p) 1.90618 -0.32732 12 Br 2 px Ryd( 5p) 0.00020 0.50694 13 Br 2 py Val( 4p) 1.94740 -0.32356 14 Br 2 py Ryd( 5p) 0.00005 0.57583 15 Br 2 pz Val( 4p) 1.61915 -0.33292 16 Br 2 pz Ryd( 5p) 0.00054 0.62252 17 Cl 3 S Val( 3S) 1.91813 -0.77448 18 Cl 3 S Ryd( 4S) 0.00037 6.81373 19 Cl 3 px Val( 3p) 1.90665 -0.34801 20 Cl 3 px Ryd( 4p) 0.00010 0.68692 21 Cl 3 py Val( 3p) 1.76500 -0.35741 22 Cl 3 py Ryd( 4p) 0.00028 0.87843 23 Cl 3 pz Val( 3p) 1.88390 -0.34919 24 Cl 3 pz Ryd( 4p) 0.00011 0.78877 25 Cl 4 S Val( 3S) 1.91813 -0.77448 26 Cl 4 S Ryd( 4S) 0.00037 6.81373 27 Cl 4 px Val( 3p) 1.90665 -0.34801 28 Cl 4 px Ryd( 4p) 0.00010 0.68692 29 Cl 4 py Val( 3p) 1.76500 -0.35741 30 Cl 4 py Ryd( 4p) 0.00028 0.87843 31 Cl 4 pz Val( 3p) 1.88390 -0.34919 32 Cl 4 pz Ryd( 4p) 0.00011 0.78877 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34355 10.00000 1.63877 0.01768 11.65645 Br 2 -0.39451 28.00000 7.39360 0.00091 35.39451 Cl 3 -0.47452 10.00000 7.47367 0.00085 17.47452 Cl 4 -0.47452 10.00000 7.47367 0.00085 17.47452 ======================================================================= * Total * 0.00000 58.00000 23.97972 0.02028 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97972 ( 99.9155% of 24) Natural Minimal Basis 81.97972 ( 99.9753% of 82) Natural Rydberg Basis 0.02028 ( 0.0247% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.94)4p( 0.02) Br 2 [core]4S( 1.92)4p( 5.47) Cl 3 [core]3S( 1.92)3p( 5.56) Cl 4 [core]3S( 1.92)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.42488 0.57512 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.42488 ( 97.604% of 24) ================== ============================ Total Lewis 81.42488 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.55410 ( 0.676% of 82) Rydberg non-Lewis 0.02101 ( 0.026% of 82) ================== ============================ Total non-Lewis 0.57512 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96489) BD ( 1)Al 1 -Br 2 ( 21.80%) 0.4670*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8112 -0.0810 ( 78.20%) 0.8843*Br 2 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 2. (1.97221) BD ( 1)Al 1 -Cl 3 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 82.07%) 0.9059*Cl 3 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7751 0.0070 -0.4550 -0.0043 3. (1.97221) BD ( 1)Al 1 -Cl 4 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 82.07%) 0.9059*Cl 4 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7751 0.0070 0.4550 0.0043 4. (0.28007) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0563 0.0000 0.0000 0.0000 0.0000 5. (1.98507) LP ( 1)Br 2 s( 85.08%)p 0.18( 14.92%) 0.9224 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3863 -0.0020 6. (1.94743) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 7. (1.90627) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 8. (1.98537) LP ( 1)Cl 3 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 0.3773 -0.0005 -0.2231 0.0002 9. (1.94635) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0013 -0.0002 0.0000 0.0000 0.5067 -0.0009 0.8621 -0.0015 10. (1.90669) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 11. (1.98537) LP ( 1)Cl 4 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 -0.3773 0.0005 -0.2231 0.0002 12. (1.94635) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0013 -0.0002 0.0000 0.0000 -0.5067 0.0009 0.8621 -0.0015 13. (1.90669) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 14. (0.01049) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0036 0.0009 0.0000 0.0000 0.0000 0.0000 0.0968 -0.9953 15. (0.00868) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0849 0.9964 0.0000 0.0000 16. (0.00004) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) RY*( 4)Al 1 s( 99.99%)p 0.00( 0.01%) 18. (0.00016) RY*( 1)Br 2 s( 20.22%)p 3.95( 79.78%) -0.0074 0.4496 0.0000 0.0000 0.0000 0.0000 0.0141 -0.8931 19. (0.00011) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00010) RY*( 3)Br 2 s( 79.79%)p 0.25( 20.21%) 21. (0.00002) RY*( 4)Br 2 s( 0.00%)p 1.00(100.00%) 22. (0.00037) RY*( 1)Cl 3 s( 94.39%)p 0.06( 5.61%) 0.0020 0.9715 0.0000 0.0000 -0.0058 0.0950 0.0033 -0.2169 23. (0.00024) RY*( 2)Cl 3 s( 3.46%)p27.94( 96.54%) -0.0038 0.1859 0.0000 0.0000 0.0051 -0.8737 -0.0031 0.4495 24. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 4)Cl 3 s( 2.15%)p45.42( 97.85%) 26. (0.00037) RY*( 1)Cl 4 s( 94.39%)p 0.06( 5.61%) 0.0020 0.9715 0.0000 0.0000 0.0058 -0.0950 0.0033 -0.2169 27. (0.00024) RY*( 2)Cl 4 s( 3.46%)p27.94( 96.54%) -0.0038 0.1859 0.0000 0.0000 -0.0051 0.8737 -0.0031 0.4495 28. (0.00007) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 29. (0.00002) RY*( 4)Cl 4 s( 2.15%)p45.42( 97.85%) 30. (0.08666) BD*( 1)Al 1 -Br 2 ( 78.20%) 0.8843*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8112 -0.0810 ( 21.80%) -0.4670*Br 2 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 31. (0.09369) BD*( 1)Al 1 -Cl 3 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 17.93%) -0.4234*Cl 3 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7751 0.0070 -0.4550 -0.0043 32. (0.09369) BD*( 1)Al 1 -Cl 4 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 17.93%) -0.4234*Cl 4 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7751 0.0070 0.4550 0.0043 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 30.4 90.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 30.4 270.0 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 17. RY*( 4)Al 1 1.30 3.72 0.063 1. BD ( 1)Al 1 -Br 2 / 31. BD*( 1)Al 1 -Cl 3 3.97 0.62 0.045 1. BD ( 1)Al 1 -Br 2 / 32. BD*( 1)Al 1 -Cl 4 3.97 0.62 0.045 2. BD ( 1)Al 1 -Cl 3 / 17. RY*( 4)Al 1 0.94 3.77 0.054 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Br 2 2.95 0.64 0.039 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Cl 4 3.28 0.67 0.042 3. BD ( 1)Al 1 -Cl 4 / 17. RY*( 4)Al 1 0.94 3.77 0.054 3. BD ( 1)Al 1 -Cl 4 / 30. BD*( 1)Al 1 -Br 2 2.95 0.64 0.039 3. BD ( 1)Al 1 -Cl 4 / 31. BD*( 1)Al 1 -Cl 3 3.28 0.67 0.042 5. LP ( 1)Br 2 / 14. RY*( 1)Al 1 2.57 0.93 0.044 5. LP ( 1)Br 2 / 31. BD*( 1)Al 1 -Cl 3 0.57 0.75 0.019 5. LP ( 1)Br 2 / 32. BD*( 1)Al 1 -Cl 4 0.57 0.75 0.019 6. LP ( 2)Br 2 / 22. RY*( 1)Cl 3 0.69 7.17 0.064 6. LP ( 2)Br 2 / 26. RY*( 1)Cl 4 0.69 7.17 0.064 6. LP ( 2)Br 2 / 31. BD*( 1)Al 1 -Cl 3 6.98 0.41 0.048 6. LP ( 2)Br 2 / 32. BD*( 1)Al 1 -Cl 4 6.98 0.41 0.048 7. LP ( 3)Br 2 / 4. LP*( 1)Al 1 16.48 0.20 0.054 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.93 0.022 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.62 0.92 0.034 8. LP ( 1)Cl 3 / 30. BD*( 1)Al 1 -Br 2 0.59 0.73 0.019 9. LP ( 2)Cl 3 / 14. RY*( 1)Al 1 0.53 0.60 0.016 9. LP ( 2)Cl 3 / 18. RY*( 1)Br 2 0.51 5.47 0.048 9. LP ( 2)Cl 3 / 20. RY*( 3)Br 2 0.55 14.21 0.080 9. LP ( 2)Cl 3 / 26. RY*( 1)Cl 4 0.56 7.19 0.057 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Br 2 6.96 0.40 0.047 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Cl 4 7.47 0.43 0.051 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 17.52 0.22 0.058 11. LP ( 1)Cl 4 / 14. RY*( 1)Al 1 0.62 0.93 0.022 11. LP ( 1)Cl 4 / 15. RY*( 2)Al 1 1.62 0.92 0.034 11. LP ( 1)Cl 4 / 30. BD*( 1)Al 1 -Br 2 0.59 0.73 0.019 12. LP ( 2)Cl 4 / 14. RY*( 1)Al 1 0.53 0.60 0.016 12. LP ( 2)Cl 4 / 18. RY*( 1)Br 2 0.51 5.47 0.048 12. LP ( 2)Cl 4 / 20. RY*( 3)Br 2 0.55 14.21 0.080 12. LP ( 2)Cl 4 / 22. RY*( 1)Cl 3 0.56 7.19 0.057 12. LP ( 2)Cl 4 / 30. BD*( 1)Al 1 -Br 2 6.96 0.40 0.047 12. LP ( 2)Cl 4 / 31. BD*( 1)Al 1 -Cl 3 7.47 0.43 0.051 13. LP ( 3)Cl 4 / 4. LP*( 1)Al 1 17.52 0.22 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.96489 -0.53177 31(g),32(g),17(g) 2. BD ( 1)Al 1 -Cl 3 1.97221 -0.58247 32(g),30(g),17(g) 3. BD ( 1)Al 1 -Cl 4 1.97221 -0.58247 31(g),30(g),17(g) 4. LP*( 1)Al 1 0.28007 -0.12711 5. LP ( 1)Br 2 1.98507 -0.66951 14(v),31(v),32(v) 6. LP ( 2)Br 2 1.94743 -0.32363 31(v),32(v),22(r),26(r) 7. LP ( 3)Br 2 1.90627 -0.32739 4(v) 8. LP ( 1)Cl 3 1.98537 -0.67608 15(v),14(v),30(v),32(v) 9. LP ( 2)Cl 3 1.94635 -0.34475 32(v),30(v),26(r),20(r) 14(v),18(r) 10. LP ( 3)Cl 3 1.90669 -0.34804 4(v) 11. LP ( 1)Cl 4 1.98537 -0.67608 15(v),14(v),30(v),31(v) 12. LP ( 2)Cl 4 1.94635 -0.34475 31(v),30(v),22(r),20(r) 14(v),18(r) 13. LP ( 3)Cl 4 1.90669 -0.34804 4(v) 14. RY*( 1)Al 1 0.01049 0.25845 15. RY*( 2)Al 1 0.00868 0.24362 16. RY*( 3)Al 1 0.00004 0.15806 17. RY*( 4)Al 1 0.00002 3.19163 18. RY*( 1)Br 2 0.00016 5.12335 19. RY*( 2)Br 2 0.00011 0.50701 20. RY*( 3)Br 2 0.00010 13.86535 21. RY*( 4)Br 2 0.00002 0.57590 22. RY*( 1)Cl 3 0.00037 6.84202 23. RY*( 2)Cl 3 0.00024 0.76521 24. RY*( 3)Cl 3 0.00007 0.68695 25. RY*( 4)Cl 3 0.00002 0.87078 26. RY*( 1)Cl 4 0.00037 6.84202 27. RY*( 2)Cl 4 0.00024 0.76521 28. RY*( 3)Cl 4 0.00007 0.68695 29. RY*( 4)Cl 4 0.00002 0.87078 30. BD*( 1)Al 1 -Br 2 0.08666 0.05538 31. BD*( 1)Al 1 -Cl 3 0.09369 0.08470 32. BD*( 1)Al 1 -Cl 4 0.09369 0.08470 ------------------------------- Total Lewis 81.42488 ( 99.2986%) Valence non-Lewis 0.55410 ( 0.6757%) Rydberg non-Lewis 0.02101 ( 0.0256%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|LANL2DZ|Al1Br1Cl2|MG441 7|14-May-2019|0||# opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connecti vity||fragment_opt_freq||0,1|Al,0.,0.,-0.5177621024|Br,0.,0.,1.8177280 104|Cl,0.,1.8786086631,-1.620688954|Cl,0.,-1.8786086631,-1.620688954|| Version=EM64W-G09RevD.01|State=1-A1|HF=-45.219001|RMSD=3.461e-009|RMSF =5.199e-005|Dipole=0.,0.,0.209123|Quadrupole=5.4569514,-3.1581968,-2.2 987546,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:57:51 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" ----------------- fragment_opt_freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.5177621024 Br,0,0.,0.,1.8177280104 Cl,0,0.,1.8786086631,-1.620688954 Cl,0,0.,-1.8786086631,-1.620688954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3355 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1784 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1784 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4171 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.4171 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.1658 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.517762 2 35 0 0.000000 0.000000 1.817728 3 17 0 0.000000 1.878609 -1.620689 4 17 0 0.000000 -1.878609 -1.620689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.335490 0.000000 3 Cl 2.178444 3.918148 0.000000 4 Cl 2.178444 3.918148 3.757217 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539544 2 35 0 0.000000 0.000000 1.795946 3 17 0 0.000000 1.878609 -1.642471 4 17 0 0.000000 -1.878609 -1.642471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0475437 1.1225403 0.7250440 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.0976202529 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-12472.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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. SCF Done: E(RB3LYP) = -45.2190010063 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 3.7585 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 32 NOA= 12 NOB= 12 NVA= 20 NVB= 20 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1001501. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 8.43D+01 4.68D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 7.75D+00 9.34D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 5.87D-02 9.17D-02. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 1.93D-04 4.60D-03. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 2.16D-07 2.14D-04. 6 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 1.62D-10 3.78D-06. 2 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 8.57D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.18D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 48.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84702 -0.83498 -0.79587 -0.47423 -0.41040 Alpha occ. eigenvalues -- -0.40359 -0.37453 -0.35440 -0.35290 -0.35063 Alpha occ. eigenvalues -- -0.33582 -0.32893 Alpha virt. eigenvalues -- -0.11202 -0.08949 0.02573 0.03105 0.15922 Alpha virt. eigenvalues -- 0.16998 0.18767 0.48719 0.49716 0.52954 Alpha virt. eigenvalues -- 0.64969 0.66786 0.70667 0.72072 0.72823 Alpha virt. eigenvalues -- 0.73507 3.39608 7.17327 7.18908 18.60659 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84702 -0.83498 -0.79587 -0.47423 -0.41040 1 1 Al 1S 0.12197 0.00000 0.05911 0.35000 0.00000 2 2S 0.00221 0.00000 0.01341 0.19071 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08970 0.00000 0.00000 0.28914 5 3PZ -0.04052 0.00000 0.07892 -0.00720 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.01896 0.00000 0.00000 -0.00197 8 4PZ 0.00882 0.00000 -0.01287 -0.00082 0.00000 9 2 Br 1S 0.03429 0.00000 0.27413 -0.06027 0.00000 10 2S 0.08809 0.00000 0.72721 -0.19780 0.00000 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00365 0.00000 0.00000 0.09545 13 3PZ -0.01659 0.00000 -0.08189 -0.18541 0.00000 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 -0.00001 0.00000 0.00000 0.08464 16 4PZ -0.01255 0.00000 -0.04469 -0.14284 0.00000 17 3 Cl 1S 0.39833 0.41568 -0.06672 -0.13690 -0.09658 18 2S 0.27750 0.29366 -0.05023 -0.15142 -0.10471 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY -0.05502 -0.04894 0.00627 -0.19480 -0.24505 21 3PZ 0.03051 0.03139 0.00013 0.11295 0.22325 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY -0.04394 -0.03822 0.00166 -0.17768 -0.21836 24 4PZ 0.02638 0.02235 -0.00078 0.10223 0.20646 25 4 Cl 1S 0.39833 -0.41568 -0.06672 -0.13690 0.09658 26 2S 0.27750 -0.29366 -0.05023 -0.15142 0.10471 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.05502 -0.04894 -0.00627 0.19480 -0.24505 29 3PZ 0.03051 -0.03139 0.00013 0.11295 -0.22325 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.04394 -0.03822 -0.00166 0.17768 -0.21836 32 4PZ 0.02638 -0.02235 -0.00078 0.10223 -0.20646 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.40359 -0.37453 -0.35440 -0.35290 -0.35063 1 1 Al 1S -0.03307 0.00000 -0.01801 0.00000 0.00000 2 2S -0.01969 0.00000 -0.01964 0.00000 0.00000 3 3PX 0.00000 0.19007 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01645 5 3PZ -0.30172 0.00000 -0.03791 0.00000 0.00000 6 4PX 0.00000 0.11169 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.09891 8 4PZ -0.01532 0.00000 0.10705 0.00000 0.00000 9 2 Br 1S 0.05643 0.00000 0.00859 0.00000 0.00000 10 2S 0.18594 0.00000 -0.00332 0.00000 0.00000 11 3PX 0.00000 0.15660 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.18346 13 3PZ 0.36512 0.00000 0.22001 0.00000 0.00000 14 4PX 0.00000 0.11928 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.16831 16 4PZ 0.27850 0.00000 0.20881 0.00000 0.00000 17 3 Cl 1S -0.04433 0.00000 -0.00587 0.00000 0.00357 18 2S -0.05150 0.00000 0.02122 0.00000 -0.03592 19 3PX 0.00000 0.32730 0.00000 0.37224 0.00000 20 3PY -0.21657 0.00000 0.08248 0.00000 0.26583 21 3PZ -0.04766 0.00000 0.33257 0.00000 0.23258 22 4PX 0.00000 0.32883 0.00000 0.41044 0.00000 23 4PY -0.20006 0.00000 0.07751 0.00000 0.29537 24 4PZ -0.05587 0.00000 0.35686 0.00000 0.23162 25 4 Cl 1S -0.04433 0.00000 -0.00587 0.00000 -0.00357 26 2S -0.05150 0.00000 0.02122 0.00000 0.03592 27 3PX 0.00000 0.32730 0.00000 -0.37224 0.00000 28 3PY 0.21657 0.00000 -0.08248 0.00000 0.26583 29 3PZ -0.04766 0.00000 0.33257 0.00000 -0.23258 30 4PX 0.00000 0.32883 0.00000 -0.41044 0.00000 31 4PY 0.20006 0.00000 -0.07751 0.00000 0.29537 32 4PZ -0.05587 0.00000 0.35686 0.00000 -0.23162 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33582 -0.32893 -0.11202 -0.08949 0.02573 1 1 Al 1S 0.00000 0.00000 0.44087 0.00000 0.00000 2 2S 0.00000 0.00000 0.98041 0.00000 0.00000 3 3PX 0.05606 0.00000 0.00000 0.60935 0.00000 4 3PY 0.00000 0.02440 0.00000 0.00000 0.49354 5 3PZ 0.00000 0.00000 0.02768 0.00000 0.00000 6 4PX 0.02445 0.00000 0.00000 0.55703 0.00000 7 4PY 0.00000 0.04858 0.00000 0.00000 1.24440 8 4PZ 0.00000 0.00000 -0.00878 0.00000 0.00000 9 2 Br 1S 0.00000 0.00000 -0.06182 0.00000 0.00000 10 2S 0.00000 0.00000 -0.30730 0.00000 0.00000 11 3PX 0.51036 0.00000 0.00000 -0.17297 0.00000 12 3PY 0.00000 0.50597 0.00000 0.00000 -0.19493 13 3PZ 0.00000 0.00000 0.27302 0.00000 0.00000 14 4PX 0.50020 0.00000 0.00000 -0.23467 0.00000 15 4PY 0.00000 0.47294 0.00000 0.00000 -0.29626 16 4PZ 0.00000 0.00000 0.41763 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00228 -0.10586 0.00000 -0.15144 18 2S 0.00000 -0.02318 -0.26807 0.00000 -0.54742 19 3PX -0.12999 0.00000 0.00000 -0.16506 0.00000 20 3PY 0.00000 -0.03841 0.19173 0.00000 0.05079 21 3PZ 0.00000 -0.16249 -0.11552 0.00000 -0.13988 22 4PX -0.15025 0.00000 0.00000 -0.23832 0.00000 23 4PY 0.00000 -0.02816 0.31765 0.00000 0.20712 24 4PZ 0.00000 -0.17968 -0.18554 0.00000 -0.29085 25 4 Cl 1S 0.00000 0.00228 -0.10586 0.00000 0.15144 26 2S 0.00000 0.02318 -0.26807 0.00000 0.54742 27 3PX -0.12999 0.00000 0.00000 -0.16506 0.00000 28 3PY 0.00000 -0.03841 -0.19173 0.00000 0.05079 29 3PZ 0.00000 0.16249 -0.11552 0.00000 0.13988 30 4PX -0.15025 0.00000 0.00000 -0.23832 0.00000 31 4PY 0.00000 -0.02816 -0.31765 0.00000 0.20712 32 4PZ 0.00000 0.17968 -0.18554 0.00000 0.29085 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.03105 0.15922 0.16998 0.18767 0.48719 1 1 Al 1S -0.02365 0.00000 -0.01169 0.00000 -0.05620 2 2S -0.05446 0.00000 -0.03817 0.00000 0.77846 3 3PX 0.00000 -1.13396 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.41658 0.00000 5 3PZ 0.51471 0.00000 1.36943 0.00000 0.25571 6 4PX 0.00000 1.30536 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.30263 0.00000 8 4PZ 1.16317 0.00000 -1.30205 0.00000 0.09037 9 2 Br 1S -0.10247 0.00000 0.00654 0.00000 -0.05485 10 2S -0.64559 0.00000 0.27639 0.00000 -0.28507 11 3PX 0.00000 -0.06380 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.02691 0.00000 13 3PZ 0.14337 0.00000 0.16333 0.00000 -1.25114 14 4PX 0.00000 -0.11546 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.10525 0.00000 16 4PZ 0.42260 0.00000 0.27204 0.00000 1.57580 17 3 Cl 1S 0.09408 0.00000 0.01385 -0.01838 -0.02502 18 2S 0.32229 0.00000 -0.10860 0.19316 -0.10086 19 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 20 3PY -0.14615 0.00000 -0.07356 0.13583 -0.06342 21 3PZ -0.09800 0.00000 0.05497 -0.07714 0.14506 22 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 23 4PY -0.29956 0.00000 -0.12359 0.28817 0.08268 24 4PZ -0.09610 0.00000 0.16204 -0.12006 -0.16847 25 4 Cl 1S 0.09408 0.00000 0.01385 0.01838 -0.02502 26 2S 0.32229 0.00000 -0.10860 -0.19316 -0.10086 27 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 28 3PY 0.14615 0.00000 0.07356 0.13583 0.06342 29 3PZ -0.09800 0.00000 0.05497 0.07714 0.14506 30 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 31 4PY 0.29956 0.00000 0.12359 0.28817 -0.08268 32 4PZ -0.09610 0.00000 0.16204 0.12006 -0.16847 21 22 23 24 25 (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.49716 0.52954 0.64969 0.66786 0.70667 1 1 Al 1S 0.00000 0.00000 0.00000 -0.06367 0.00000 2 2S 0.00000 0.00000 0.00000 0.73721 0.00000 3 3PX 0.03304 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.06795 0.00000 0.00000 -0.36058 5 3PZ 0.00000 0.00000 0.00000 -0.33233 0.00000 6 4PX -0.29046 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.61936 0.00000 0.00000 -0.20610 8 4PZ 0.00000 0.00000 0.00000 -0.16555 0.00000 9 2 Br 1S 0.00000 0.00000 0.00000 0.00378 0.00000 10 2S 0.00000 0.00000 0.00000 -0.00572 0.00000 11 3PX -1.23892 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 -1.26815 0.00000 0.00000 0.10533 13 3PZ 0.00000 0.00000 0.00000 0.16611 0.00000 14 4PX 1.32296 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 1.45268 0.00000 0.00000 -0.05244 16 4PZ 0.00000 0.00000 0.00000 -0.22816 0.00000 17 3 Cl 1S 0.00000 0.06889 0.00000 -0.10290 0.07661 18 2S 0.00000 0.20941 0.00000 -0.19441 0.11939 19 3PX 0.16581 0.00000 0.84210 0.00000 0.00000 20 3PY 0.00000 0.06387 0.00000 -0.81711 0.13329 21 3PZ 0.00000 -0.05298 0.00000 0.20477 -0.83852 22 4PX -0.09957 0.00000 -0.82945 0.00000 0.00000 23 4PY 0.00000 -0.10587 0.00000 1.00708 -0.25082 24 4PZ 0.00000 0.13212 0.00000 -0.26403 0.96161 25 4 Cl 1S 0.00000 -0.06889 0.00000 -0.10290 -0.07661 26 2S 0.00000 -0.20941 0.00000 -0.19441 -0.11939 27 3PX 0.16581 0.00000 -0.84210 0.00000 0.00000 28 3PY 0.00000 0.06387 0.00000 0.81711 0.13329 29 3PZ 0.00000 0.05298 0.00000 0.20477 0.83852 30 4PX -0.09957 0.00000 0.82945 0.00000 0.00000 31 4PY 0.00000 -0.10587 0.00000 -1.00708 -0.25082 32 4PZ 0.00000 -0.13212 0.00000 -0.26403 -0.96161 26 27 28 29 30 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.72072 0.72823 0.73507 3.39608 7.17327 1 1 Al 1S 0.01468 0.00000 0.00000 2.01547 0.07077 2 2S -0.11265 0.00000 0.00000 -1.87087 -1.41024 3 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 4 3PY 0.00000 0.36766 0.00000 0.00000 0.00000 5 3PZ 0.05581 0.00000 0.00000 -0.07935 0.26031 6 4PX 0.00000 0.00000 -0.52971 0.00000 0.00000 7 4PY 0.00000 -0.32429 0.00000 0.00000 0.00000 8 4PZ -0.59083 0.00000 0.00000 0.00317 0.65824 9 2 Br 1S 0.03760 0.00000 0.00000 0.02771 -0.00472 10 2S 0.26515 0.00000 0.00000 0.20249 -0.03971 11 3PX 0.00000 0.00000 -0.28163 0.00000 0.00000 12 3PY 0.00000 -0.09830 0.00000 0.00000 0.00000 13 3PZ -0.22239 0.00000 0.00000 -0.12694 0.02865 14 4PX 0.00000 0.00000 0.42545 0.00000 0.00000 15 4PY 0.00000 0.14249 0.00000 0.00000 0.00000 16 4PZ 0.15433 0.00000 0.00000 0.20170 -0.07252 17 3 Cl 1S -0.02518 -0.01677 0.00000 0.08829 -1.51440 18 2S -0.07968 0.04089 0.00000 0.08628 2.17020 19 3PX 0.00000 0.00000 -0.84236 0.00000 0.00000 20 3PY -0.21318 -0.85131 0.00000 -0.14075 0.21098 21 3PZ -0.81867 -0.12903 0.00000 0.07627 -0.02184 22 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 23 4PY 0.26301 0.97272 0.00000 0.30063 -0.61222 24 4PZ 0.90705 0.09098 0.00000 -0.16069 0.09350 25 4 Cl 1S -0.02518 0.01677 0.00000 0.08829 -1.51440 26 2S -0.07968 -0.04089 0.00000 0.08628 2.17020 27 3PX 0.00000 0.00000 -0.84236 0.00000 0.00000 28 3PY 0.21318 -0.85131 0.00000 0.14075 -0.21098 29 3PZ -0.81867 0.12903 0.00000 0.07627 -0.02184 30 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 31 4PY -0.26301 0.97272 0.00000 -0.30063 0.61222 32 4PZ 0.90705 -0.09098 0.00000 -0.16069 0.09350 31 32 (B2)--V (A1)--V Eigenvalues -- 7.18908 18.60659 1 1 Al 1S 0.00000 0.02916 2 2S 0.00000 -0.39580 3 3PX 0.00000 0.00000 4 3PY -0.40767 0.00000 5 3PZ 0.00000 -0.12725 6 4PX 0.00000 0.00000 7 4PY -1.17780 0.00000 8 4PZ 0.00000 -0.41078 9 2 Br 1S 0.00000 -1.45552 10 2S 0.00000 1.60988 11 3PX 0.00000 0.00000 12 3PY -0.18135 0.00000 13 3PZ 0.00000 0.10338 14 4PX 0.00000 0.00000 15 4PY 0.49556 0.00000 16 4PZ 0.00000 -0.34690 17 3 Cl 1S -1.51992 0.00662 18 2S 2.21484 -0.02846 19 3PX 0.00000 0.00000 20 3PY 0.09380 -0.01706 21 3PZ -0.15713 -0.05125 22 4PX 0.00000 0.00000 23 4PY -0.30739 0.05153 24 4PZ 0.44769 0.13108 25 4 Cl 1S 1.51992 0.00662 26 2S -2.21484 -0.02846 27 3PX 0.00000 0.00000 28 3PY 0.09380 0.01706 29 3PZ 0.15713 -0.05125 30 4PX 0.00000 0.00000 31 4PY -0.30739 -0.05153 32 4PZ -0.44769 0.13108 Density Matrix: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.13763 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18503 5 3PZ 0.01573 0.01256 0.00000 0.00000 0.20078 6 4PX 0.00000 0.00000 0.04520 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00109 0.00000 8 4PZ -0.00278 -0.00422 0.00000 0.00000 -0.00161 9 2 Br 1S -0.00546 -0.01804 0.00000 0.00000 0.00665 10 2S -0.04318 -0.06274 0.00000 0.00000 -0.00146 11 3PX 0.00000 0.00000 0.11675 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.08658 0.00000 13 3PZ -0.17559 -0.09600 0.00000 0.00000 -0.24592 14 4PX 0.00000 0.00000 0.10143 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.07756 0.00000 16 4PZ -0.13428 -0.07490 0.00000 0.00000 -0.18787 17 3 Cl 1S -0.00340 -0.05027 0.00000 0.01873 -0.01364 18 2S -0.04160 -0.05668 0.00000 -0.01018 0.00123 19 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 20 3PY -0.13769 -0.06909 0.00000 -0.14361 0.13269 21 3PZ 0.07770 0.03203 0.00000 0.13446 -0.00053 22 4PX 0.00000 0.00000 0.10816 0.00000 0.00000 23 4PY -0.12446 -0.06309 0.00000 -0.12478 0.12123 24 4PZ 0.06874 0.02727 0.00000 0.12226 0.00292 25 4 Cl 1S -0.00340 -0.05027 0.00000 -0.01873 -0.01364 26 2S -0.04160 -0.05668 0.00000 0.01018 0.00123 27 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 28 3PY 0.13769 0.06909 0.00000 -0.14361 -0.13269 29 3PZ 0.07770 0.03203 0.00000 -0.13446 -0.00053 30 4PX 0.00000 0.00000 0.10816 0.00000 0.00000 31 4PY 0.12446 0.06309 0.00000 -0.12478 -0.12123 32 4PZ 0.06874 0.02727 0.00000 -0.12226 0.00292 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Br 1S 0.00000 0.00000 -0.00624 0.16643 10 2S 0.00000 0.00000 -0.02324 0.44952 1.22062 11 3PX 0.05994 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.08494 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.03803 0.02131 0.08564 14 4PX 0.05111 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.07891 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.03733 0.02688 0.09147 17 3 Cl 1S 0.00000 -0.01490 0.00907 0.00214 0.01085 18 2S 0.00000 -0.02008 0.01256 0.00430 0.01644 19 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 0.05168 0.02348 0.00012 -0.00459 21 3PZ 0.00000 0.02815 0.07301 -0.01112 -0.05906 22 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.05800 0.02220 -0.00193 -0.00994 24 4PZ 0.00000 0.02670 0.07843 -0.01111 -0.06008 25 4 Cl 1S 0.00000 0.01490 0.00907 0.00214 0.01085 26 2S 0.00000 0.02008 0.01256 0.00430 0.01644 27 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.05168 -0.02348 -0.00012 0.00459 29 3PZ 0.00000 -0.02815 0.07301 -0.01112 -0.05906 30 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.05800 -0.02220 0.00193 0.00994 32 4PZ 0.00000 -0.02670 0.07843 -0.01111 -0.06008 11 12 13 14 15 11 3PX 0.56999 12 3PY 0.00000 0.59756 13 3PZ 0.00000 0.00000 0.44615 14 4PX 0.54792 0.00000 0.00000 0.52885 15 4PY 0.00000 0.55650 0.00000 0.00000 0.51834 16 4PZ 0.00000 0.00000 0.35596 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.01641 0.01352 0.00000 -0.01732 18 2S 0.00000 -0.05449 0.02690 0.00000 -0.05175 19 3PX -0.03018 0.00000 0.00000 -0.05196 0.00000 20 3PY 0.00000 0.01153 -0.04882 0.00000 0.01167 21 3PZ 0.00000 -0.03625 0.06861 0.00000 -0.03762 22 4PX -0.05038 0.00000 0.00000 -0.07186 0.00000 23 4PY 0.00000 0.03792 -0.04491 0.00000 0.03583 24 4PZ 0.00000 -0.05726 0.07757 0.00000 -0.05704 25 4 Cl 1S 0.00000 0.01641 0.01352 0.00000 0.01732 26 2S 0.00000 0.05449 0.02690 0.00000 0.05175 27 3PX -0.03018 0.00000 0.00000 -0.05196 0.00000 28 3PY 0.00000 0.01153 0.04882 0.00000 0.01167 29 3PZ 0.00000 0.03625 0.06861 0.00000 0.03762 30 4PX -0.05038 0.00000 0.00000 -0.07186 0.00000 31 4PY 0.00000 0.03792 0.04491 0.00000 0.03583 32 4PZ 0.00000 0.05726 0.07757 0.00000 0.05704 16 17 18 19 20 16 4PZ 0.28744 17 3 Cl 1S 0.00793 0.73200 18 2S 0.02096 0.53777 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY -0.02971 0.03562 0.05889 0.00000 0.45862 21 3PZ 0.07929 -0.02094 -0.03575 0.00000 0.05179 22 4PX 0.00000 0.00000 0.00000 0.55988 0.00000 23 4PY -0.02735 0.04289 0.05652 0.00000 0.44348 24 4PZ 0.08811 -0.02493 -0.03376 0.00000 0.07390 25 4 Cl 1S 0.00793 0.00345 0.00933 0.00000 0.01817 26 2S 0.02096 0.00933 0.01306 0.00000 0.04838 27 3PX 0.00000 0.00000 0.00000 -0.02909 0.00000 28 3PY 0.02971 -0.01817 -0.04838 0.00000 0.07973 29 3PZ 0.07929 0.00831 0.03923 0.00000 0.00449 30 4PX 0.00000 0.00000 0.00000 -0.05125 0.00000 31 4PY 0.02735 -0.01760 -0.04979 0.00000 0.09644 32 4PZ 0.08811 0.01272 0.04308 0.00000 0.00675 21 22 23 24 25 21 3PZ 0.51576 22 4PX 0.00000 0.59833 23 4PY 0.07446 0.00000 0.43343 24 4PZ 0.52710 0.00000 0.09410 0.54135 25 4 Cl 1S 0.00831 0.00000 0.01760 0.01272 0.73200 26 2S 0.03923 0.00000 0.04979 0.04308 0.53777 27 3PX 0.00000 -0.05125 0.00000 0.00000 0.00000 28 3PY -0.00449 0.00000 0.09644 -0.00675 -0.03562 29 3PZ -0.00952 0.00000 -0.01884 0.00767 -0.02094 30 4PX 0.00000 -0.07551 0.00000 0.00000 0.00000 31 4PY 0.01884 0.00000 0.11529 0.01604 -0.04289 32 4PZ 0.00767 0.00000 -0.01604 0.02512 -0.02493 26 27 28 29 30 26 2S 0.40918 27 3PX 0.00000 0.52518 28 3PY -0.05889 0.00000 0.45862 29 3PZ -0.03575 0.00000 -0.05179 0.51576 30 4PX 0.00000 0.55988 0.00000 0.00000 0.59833 31 4PY -0.05652 0.00000 0.44348 -0.07446 0.00000 32 4PZ -0.03376 0.00000 -0.07390 0.52710 0.00000 31 32 31 4PY 0.43343 32 4PZ -0.09410 0.54135 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.11730 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18503 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.20078 6 4PX 0.00000 0.00000 0.02892 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00069 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 9 2 Br 1S -0.00043 -0.00289 0.00000 0.00000 0.00103 10 2S -0.00807 -0.01977 0.00000 0.00000 -0.00042 11 3PX 0.00000 0.00000 0.00680 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00504 0.00000 13 3PZ 0.02584 0.01344 0.00000 0.00000 0.06265 14 4PX 0.00000 0.00000 0.01994 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.01525 0.00000 16 4PZ 0.05621 0.03014 0.00000 0.00000 0.08037 17 3 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 18 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 19 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 20 3PY 0.01465 0.00603 0.00000 0.02134 0.01565 21 3PZ 0.00485 0.00164 0.00000 0.01586 0.00001 22 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 23 4PY 0.04234 0.01856 0.00000 0.03486 0.03409 24 4PZ 0.01373 0.00471 0.00000 0.03438 0.00010 25 4 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 26 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 27 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 28 3PY 0.01465 0.00603 0.00000 0.02134 0.01565 29 3PZ 0.00485 0.00164 0.00000 0.01586 0.00001 30 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 31 4PY 0.04234 0.01856 0.00000 0.03486 0.03409 32 4PZ 0.01373 0.00471 0.00000 0.03438 0.00010 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Br 1S 0.00000 0.00000 -0.00194 0.16643 10 2S 0.00000 0.00000 -0.01240 0.32438 1.22062 11 3PX 0.00740 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.01049 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 -0.00468 0.00000 0.00000 14 4PX 0.01840 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.02841 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 -0.00793 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00503 -0.00180 0.00000 0.00001 18 2S 0.00000 -0.01012 -0.00372 0.00000 0.00013 19 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 -0.00165 0.00173 0.00000 0.00000 21 3PZ 0.00000 0.00208 0.00369 0.00000 -0.00004 22 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 -0.00203 0.00465 0.00000 0.00009 24 4PZ 0.00000 0.00560 0.01561 -0.00003 -0.00104 25 4 Cl 1S 0.00000 -0.00503 -0.00180 0.00000 0.00001 26 2S 0.00000 -0.01012 -0.00372 0.00000 0.00013 27 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00165 0.00173 0.00000 0.00000 29 3PZ 0.00000 0.00208 0.00369 0.00000 -0.00004 30 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00203 0.00465 0.00000 0.00009 32 4PZ 0.00000 0.00560 0.01561 -0.00003 -0.00104 11 12 13 14 15 11 3PX 0.56999 12 3PY 0.00000 0.59756 13 3PZ 0.00000 0.00000 0.44615 14 4PX 0.37236 0.00000 0.00000 0.52885 15 4PY 0.00000 0.37819 0.00000 0.00000 0.51834 16 4PZ 0.00000 0.00000 0.24191 0.00000 0.00000 17 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 18 2S 0.00000 -0.00009 -0.00008 0.00000 -0.00123 19 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 21 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 22 4PX -0.00003 0.00000 0.00000 -0.00096 0.00000 23 4PY 0.00000 -0.00006 -0.00018 0.00000 -0.00046 24 4PZ 0.00000 -0.00023 -0.00053 0.00000 -0.00274 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 26 2S 0.00000 -0.00009 -0.00008 0.00000 -0.00123 27 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 30 4PX -0.00003 0.00000 0.00000 -0.00096 0.00000 31 4PY 0.00000 -0.00006 -0.00018 0.00000 -0.00046 32 4PZ 0.00000 -0.00023 -0.00053 0.00000 -0.00274 16 17 18 19 20 16 4PZ 0.28744 17 3 Cl 1S -0.00008 0.73200 18 2S -0.00091 0.45662 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY -0.00016 0.00000 0.00000 0.00000 0.45862 21 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35703 0.00000 23 4PY -0.00131 0.00000 0.00000 0.00000 0.28280 24 4PZ -0.00658 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S -0.00008 0.00000 0.00002 0.00000 0.00000 26 2S -0.00091 0.00002 0.00021 0.00000 -0.00012 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00016 0.00000 -0.00012 0.00000 0.00000 29 3PZ -0.00071 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 31 4PY -0.00131 -0.00011 -0.00186 0.00000 -0.00066 32 4PZ -0.00658 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.51576 22 4PX 0.00000 0.59833 23 4PY 0.00000 0.00000 0.43343 24 4PZ 0.33613 0.00000 0.00000 0.54135 25 4 Cl 1S 0.00000 0.00000 -0.00011 0.00000 0.73200 26 2S 0.00000 0.00000 -0.00186 0.00000 0.45662 27 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00066 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00077 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00961 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000 26 27 28 29 30 26 2S 0.40918 27 3PX 0.00000 0.52518 28 3PY 0.00000 0.00000 0.45862 29 3PZ 0.00000 0.00000 0.00000 0.51576 30 4PX 0.00000 0.35703 0.00000 0.00000 0.59833 31 4PY 0.00000 0.00000 0.28280 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.33613 0.00000 31 32 31 4PY 0.43343 32 4PZ 0.00000 0.54135 Gross orbital populations: 1 1 1 Al 1S 0.60418 2 2S 0.20870 3 3PX 0.18885 4 3PY 0.42013 5 3PZ 0.44586 6 4PX 0.13598 7 4PY 0.04231 8 4PZ 0.03625 9 2 Br 1S 0.48654 10 2S 1.50266 11 3PX 0.95648 12 3PY 0.99053 13 3PZ 0.78373 14 4PX 0.93754 15 4PY 0.93068 16 4PZ 0.66862 17 3 Cl 1S 1.17554 18 2S 0.81183 19 3PX 0.89413 20 3PY 0.79821 21 3PZ 0.87906 22 4PX 0.99644 23 4PY 0.83454 24 4PZ 0.94071 25 4 Cl 1S 1.17554 26 2S 0.81183 27 3PX 0.89413 28 3PY 0.79821 29 3PZ 0.87906 30 4PX 0.99644 31 4PY 0.83454 32 4PZ 0.94071 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190387 0.322887 0.284497 0.284497 2 Br 0.322887 6.969078 -0.017589 -0.017589 3 Cl 0.284497 -0.017589 7.078975 -0.015411 4 Cl 0.284497 -0.017589 -0.015411 7.078975 Mulliken charges: 1 1 Al 0.917731 2 Br -0.256787 3 Cl -0.330472 4 Cl -0.330472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917731 2 Br -0.256787 3 Cl -0.330472 4 Cl -0.330472 APT charges: 1 1 Al 1.503220 2 Br -0.457354 3 Cl -0.522933 4 Cl -0.522933 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.503220 2 Br -0.457354 3 Cl -0.522933 4 Cl -0.522933 Electronic spatial extent (au): = 517.4760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5315 Tot= 0.5315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5455 YY= -59.1332 ZZ= -57.9772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3398 YY= -4.2479 ZZ= -3.0919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.2233 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6764 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5382 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6062 YYYY= -609.7365 ZZZZ= -789.8192 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.0142 XXZZ= -142.0588 YYZZ= -248.2211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.509762025286D+01 E-N=-1.599921934633D+02 KE= 1.639253417547D+01 Symmetry A1 KE= 6.072645620462D+00 Symmetry A2 KE= 1.745617224783D+00 Symmetry B1 KE= 2.792591622033D+00 Symmetry B2 KE= 5.781679708196D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.847019 0.506993 2 (B2)--O -0.834975 0.551787 3 (A1)--O -0.795867 0.457724 4 (A1)--O -0.474231 0.564880 5 (B2)--O -0.410395 0.787009 6 (A1)--O -0.403585 0.673670 7 (B1)--O -0.374534 0.725115 8 (A1)--O -0.354402 0.833055 9 (A2)--O -0.352902 0.872809 10 (B2)--O -0.350635 0.841027 11 (B1)--O -0.335817 0.671181 12 (B2)--O -0.328929 0.711016 13 (A1)--V -0.112024 0.748579 14 (B1)--V -0.089494 0.544798 15 (B2)--V 0.025729 0.581799 16 (A1)--V 0.031048 0.612231 17 (B1)--V 0.159220 0.486952 18 (A1)--V 0.169983 0.691914 19 (B2)--V 0.187671 0.748459 20 (A1)--V 0.487185 1.165419 21 (B1)--V 0.497159 1.200540 22 (B2)--V 0.529540 1.193831 23 (A2)--V 0.649690 1.639247 24 (A1)--V 0.667858 1.595467 25 (B2)--V 0.706670 1.639441 26 (A1)--V 0.720718 1.674447 27 (B2)--V 0.728228 1.692449 28 (B1)--V 0.735069 1.658763 29 (A1)--V 3.396078 1.173483 30 (A1)--V 7.173270 2.745744 31 (B2)--V 7.189076 2.764793 32 (A1)--V 18.606589 4.319696 Total kinetic energy from orbitals= 1.639253417547D+01 Exact polarizability: 22.802 0.000 55.812 0.000 0.000 67.853 Approx polarizability: 24.744 0.000 80.840 0.000 0.000 100.388 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: fragment_opt_freq Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69910 -0.17107 2 Al 1 S Ryd( 4S) 0.00003 3.19306 3 Al 1 px Val( 3p) 0.27919 -0.12425 4 Al 1 px Ryd( 4p) 0.00093 0.15519 5 Al 1 py Val( 3p) 0.31522 0.01495 6 Al 1 py Ryd( 4p) 0.00745 0.24244 7 Al 1 pz Val( 3p) 0.34526 0.00157 8 Al 1 pz Ryd( 4p) 0.00927 0.25461 9 Br 2 S Val( 4S) 1.92086 -0.73864 10 Br 2 S Ryd( 5S) 0.00012 18.36913 11 Br 2 px Val( 4p) 1.90618 -0.32732 12 Br 2 px Ryd( 5p) 0.00020 0.50694 13 Br 2 py Val( 4p) 1.94740 -0.32356 14 Br 2 py Ryd( 5p) 0.00005 0.57583 15 Br 2 pz Val( 4p) 1.61915 -0.33292 16 Br 2 pz Ryd( 5p) 0.00054 0.62252 17 Cl 3 S Val( 3S) 1.91813 -0.77448 18 Cl 3 S Ryd( 4S) 0.00037 6.81373 19 Cl 3 px Val( 3p) 1.90665 -0.34801 20 Cl 3 px Ryd( 4p) 0.00010 0.68692 21 Cl 3 py Val( 3p) 1.76500 -0.35741 22 Cl 3 py Ryd( 4p) 0.00028 0.87843 23 Cl 3 pz Val( 3p) 1.88390 -0.34919 24 Cl 3 pz Ryd( 4p) 0.00011 0.78877 25 Cl 4 S Val( 3S) 1.91813 -0.77448 26 Cl 4 S Ryd( 4S) 0.00037 6.81373 27 Cl 4 px Val( 3p) 1.90665 -0.34801 28 Cl 4 px Ryd( 4p) 0.00010 0.68692 29 Cl 4 py Val( 3p) 1.76500 -0.35741 30 Cl 4 py Ryd( 4p) 0.00028 0.87843 31 Cl 4 pz Val( 3p) 1.88390 -0.34919 32 Cl 4 pz Ryd( 4p) 0.00011 0.78877 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34355 10.00000 1.63877 0.01768 11.65645 Br 2 -0.39451 28.00000 7.39360 0.00091 35.39451 Cl 3 -0.47452 10.00000 7.47367 0.00085 17.47452 Cl 4 -0.47452 10.00000 7.47367 0.00085 17.47452 ======================================================================= * Total * 0.00000 58.00000 23.97972 0.02028 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97972 ( 99.9155% of 24) Natural Minimal Basis 81.97972 ( 99.9753% of 82) Natural Rydberg Basis 0.02028 ( 0.0247% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.94)4p( 0.02) Br 2 [core]4S( 1.92)4p( 5.47) Cl 3 [core]3S( 1.92)3p( 5.56) Cl 4 [core]3S( 1.92)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.42488 0.57512 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.42488 ( 97.604% of 24) ================== ============================ Total Lewis 81.42488 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.55410 ( 0.676% of 82) Rydberg non-Lewis 0.02101 ( 0.026% of 82) ================== ============================ Total non-Lewis 0.57512 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96489) BD ( 1)Al 1 -Br 2 ( 21.80%) 0.4670*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8112 -0.0810 ( 78.20%) 0.8843*Br 2 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 2. (1.97221) BD ( 1)Al 1 -Cl 3 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 82.07%) 0.9059*Cl 3 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7751 0.0070 -0.4550 -0.0043 3. (1.97221) BD ( 1)Al 1 -Cl 4 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 82.07%) 0.9059*Cl 4 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7751 0.0070 0.4550 0.0043 4. (0.28007) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0563 0.0000 0.0000 0.0000 0.0000 5. (1.98507) LP ( 1)Br 2 s( 85.08%)p 0.18( 14.92%) 0.9224 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3863 -0.0020 6. (1.94743) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 7. (1.90627) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 8. (1.98537) LP ( 1)Cl 3 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 0.3773 -0.0005 -0.2231 0.0002 9. (1.94635) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0013 -0.0002 0.0000 0.0000 0.5067 -0.0009 0.8621 -0.0015 10. (1.90669) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 11. (1.98537) LP ( 1)Cl 4 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 -0.3773 0.0005 -0.2231 0.0002 12. (1.94635) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0013 -0.0002 0.0000 0.0000 -0.5067 0.0009 0.8621 -0.0015 13. (1.90669) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 14. (0.01049) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0036 0.0009 0.0000 0.0000 0.0000 0.0000 0.0968 -0.9953 15. (0.00868) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0849 0.9964 0.0000 0.0000 16. (0.00004) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) RY*( 4)Al 1 s( 99.99%)p 0.00( 0.01%) 18. (0.00016) RY*( 1)Br 2 s( 20.22%)p 3.95( 79.78%) -0.0074 0.4496 0.0000 0.0000 0.0000 0.0000 0.0141 -0.8931 19. (0.00011) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00010) RY*( 3)Br 2 s( 79.79%)p 0.25( 20.21%) 21. (0.00002) RY*( 4)Br 2 s( 0.00%)p 1.00(100.00%) 22. (0.00037) RY*( 1)Cl 3 s( 94.39%)p 0.06( 5.61%) 0.0020 0.9715 0.0000 0.0000 -0.0058 0.0950 0.0033 -0.2169 23. (0.00024) RY*( 2)Cl 3 s( 3.46%)p27.94( 96.54%) -0.0038 0.1859 0.0000 0.0000 0.0051 -0.8737 -0.0031 0.4495 24. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 4)Cl 3 s( 2.15%)p45.42( 97.85%) 26. (0.00037) RY*( 1)Cl 4 s( 94.39%)p 0.06( 5.61%) 0.0020 0.9715 0.0000 0.0000 0.0058 -0.0950 0.0033 -0.2169 27. (0.00024) RY*( 2)Cl 4 s( 3.46%)p27.94( 96.54%) -0.0038 0.1859 0.0000 0.0000 -0.0051 0.8737 -0.0031 0.4495 28. (0.00007) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 29. (0.00002) RY*( 4)Cl 4 s( 2.15%)p45.42( 97.85%) 30. (0.08666) BD*( 1)Al 1 -Br 2 ( 78.20%) 0.8843*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8112 -0.0810 ( 21.80%) -0.4670*Br 2 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 31. (0.09369) BD*( 1)Al 1 -Cl 3 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 17.93%) -0.4234*Cl 3 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7751 0.0070 -0.4550 -0.0043 32. (0.09369) BD*( 1)Al 1 -Cl 4 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 17.93%) -0.4234*Cl 4 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7751 0.0070 0.4550 0.0043 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 30.4 90.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Cl 4 -- -- 30.4 270.0 -- -- -- -- 13. LP ( 3)Cl 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 17. RY*( 4)Al 1 1.30 3.72 0.063 1. BD ( 1)Al 1 -Br 2 / 31. BD*( 1)Al 1 -Cl 3 3.97 0.62 0.045 1. BD ( 1)Al 1 -Br 2 / 32. BD*( 1)Al 1 -Cl 4 3.97 0.62 0.045 2. BD ( 1)Al 1 -Cl 3 / 17. RY*( 4)Al 1 0.94 3.77 0.054 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Br 2 2.95 0.64 0.039 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Cl 4 3.28 0.67 0.042 3. BD ( 1)Al 1 -Cl 4 / 17. RY*( 4)Al 1 0.94 3.77 0.054 3. BD ( 1)Al 1 -Cl 4 / 30. BD*( 1)Al 1 -Br 2 2.95 0.64 0.039 3. BD ( 1)Al 1 -Cl 4 / 31. BD*( 1)Al 1 -Cl 3 3.28 0.67 0.042 5. LP ( 1)Br 2 / 14. RY*( 1)Al 1 2.57 0.93 0.044 5. LP ( 1)Br 2 / 31. BD*( 1)Al 1 -Cl 3 0.57 0.75 0.019 5. LP ( 1)Br 2 / 32. BD*( 1)Al 1 -Cl 4 0.57 0.75 0.019 6. LP ( 2)Br 2 / 22. RY*( 1)Cl 3 0.69 7.17 0.064 6. LP ( 2)Br 2 / 26. RY*( 1)Cl 4 0.69 7.17 0.064 6. LP ( 2)Br 2 / 31. BD*( 1)Al 1 -Cl 3 6.98 0.41 0.048 6. LP ( 2)Br 2 / 32. BD*( 1)Al 1 -Cl 4 6.98 0.41 0.048 7. LP ( 3)Br 2 / 4. LP*( 1)Al 1 16.48 0.20 0.054 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.93 0.022 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.62 0.92 0.034 8. LP ( 1)Cl 3 / 30. BD*( 1)Al 1 -Br 2 0.59 0.73 0.019 9. LP ( 2)Cl 3 / 14. RY*( 1)Al 1 0.53 0.60 0.016 9. LP ( 2)Cl 3 / 18. RY*( 1)Br 2 0.51 5.47 0.048 9. LP ( 2)Cl 3 / 20. RY*( 3)Br 2 0.55 14.21 0.080 9. LP ( 2)Cl 3 / 26. RY*( 1)Cl 4 0.56 7.19 0.057 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Br 2 6.96 0.40 0.047 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Cl 4 7.47 0.43 0.051 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 17.52 0.22 0.058 11. LP ( 1)Cl 4 / 14. RY*( 1)Al 1 0.62 0.93 0.022 11. LP ( 1)Cl 4 / 15. RY*( 2)Al 1 1.62 0.92 0.034 11. LP ( 1)Cl 4 / 30. BD*( 1)Al 1 -Br 2 0.59 0.73 0.019 12. LP ( 2)Cl 4 / 14. RY*( 1)Al 1 0.53 0.60 0.016 12. LP ( 2)Cl 4 / 18. RY*( 1)Br 2 0.51 5.47 0.048 12. LP ( 2)Cl 4 / 20. RY*( 3)Br 2 0.55 14.21 0.080 12. LP ( 2)Cl 4 / 22. RY*( 1)Cl 3 0.56 7.19 0.057 12. LP ( 2)Cl 4 / 30. BD*( 1)Al 1 -Br 2 6.96 0.40 0.047 12. LP ( 2)Cl 4 / 31. BD*( 1)Al 1 -Cl 3 7.47 0.43 0.051 13. LP ( 3)Cl 4 / 4. LP*( 1)Al 1 17.52 0.22 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.96489 -0.53177 31(g),32(g),17(g) 2. BD ( 1)Al 1 -Cl 3 1.97221 -0.58247 32(g),30(g),17(g) 3. BD ( 1)Al 1 -Cl 4 1.97221 -0.58247 31(g),30(g),17(g) 4. LP*( 1)Al 1 0.28007 -0.12711 5. LP ( 1)Br 2 1.98507 -0.66951 14(v),31(v),32(v) 6. LP ( 2)Br 2 1.94743 -0.32363 31(v),32(v),22(r),26(r) 7. LP ( 3)Br 2 1.90627 -0.32739 4(v) 8. LP ( 1)Cl 3 1.98537 -0.67608 15(v),14(v),30(v),32(v) 9. LP ( 2)Cl 3 1.94635 -0.34475 32(v),30(v),26(r),20(r) 14(v),18(r) 10. LP ( 3)Cl 3 1.90669 -0.34804 4(v) 11. LP ( 1)Cl 4 1.98537 -0.67608 15(v),14(v),30(v),31(v) 12. LP ( 2)Cl 4 1.94635 -0.34475 31(v),30(v),22(r),20(r) 14(v),18(r) 13. LP ( 3)Cl 4 1.90669 -0.34804 4(v) 14. RY*( 1)Al 1 0.01049 0.25845 15. RY*( 2)Al 1 0.00868 0.24362 16. RY*( 3)Al 1 0.00004 0.15806 17. RY*( 4)Al 1 0.00002 3.19163 18. RY*( 1)Br 2 0.00016 5.12335 19. RY*( 2)Br 2 0.00011 0.50701 20. RY*( 3)Br 2 0.00010 13.86535 21. RY*( 4)Br 2 0.00002 0.57590 22. RY*( 1)Cl 3 0.00037 6.84202 23. RY*( 2)Cl 3 0.00024 0.76521 24. RY*( 3)Cl 3 0.00007 0.68695 25. RY*( 4)Cl 3 0.00002 0.87078 26. RY*( 1)Cl 4 0.00037 6.84202 27. RY*( 2)Cl 4 0.00024 0.76521 28. RY*( 3)Cl 4 0.00007 0.68695 29. RY*( 4)Cl 4 0.00002 0.87078 30. BD*( 1)Al 1 -Br 2 0.08666 0.05538 31. BD*( 1)Al 1 -Cl 3 0.09369 0.08470 32. BD*( 1)Al 1 -Cl 4 0.09369 0.08470 ------------------------------- Total Lewis 81.42488 ( 99.2986%) Valence non-Lewis 0.55410 ( 0.6757%) Rydberg non-Lewis 0.02101 ( 0.0256%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0000 0.0000 0.0000 3.6917 4.9979 6.2169 Low frequencies --- 108.1004 119.9123 168.6209 Diagonal vibrational polarizability: 40.2311786 28.0009610 34.9124522 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 A1 B1 Frequencies -- 108.0999 119.9123 168.6208 Red. masses -- 37.6194 39.3763 28.4794 Frc consts -- 0.2590 0.3336 0.4771 IR Inten -- 7.6423 10.2317 42.5062 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 0.26 0.93 0.00 0.00 2 35 0.00 0.32 0.00 0.00 0.00 0.33 -0.10 0.00 0.00 3 17 0.00 -0.18 0.55 0.00 -0.43 -0.48 -0.24 0.00 0.00 4 17 0.00 -0.18 -0.55 0.00 0.43 -0.48 -0.24 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 281.5475 508.6160 557.7933 Red. masses -- 39.7884 29.7174 29.1971 Frc consts -- 1.8583 4.5294 5.3523 IR Inten -- 5.3453 134.0833 120.2528 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.36 0.00 0.00 0.89 0.00 0.85 0.00 2 35 0.00 0.00 0.37 0.00 0.00 -0.15 0.00 0.00 0.00 3 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 4 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 881.417681607.729592489.14727 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09827 0.05387 0.03480 Rotational constants (GHZ): 2.04754 1.12254 0.72504 Zero-point vibrational energy 10435.0 (Joules/Mol) 2.49402 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.53 172.53 242.61 405.08 731.78 (Kelvin) 802.54 Zero-point correction= 0.003974 (Hartree/Particle) Thermal correction to Energy= 0.009681 Thermal correction to Enthalpy= 0.010626 Thermal correction to Gibbs Free Energy= -0.027962 Sum of electronic and zero-point Energies= -45.215027 Sum of electronic and thermal Energies= -45.209320 Sum of electronic and thermal Enthalpies= -45.208376 Sum of electronic and thermal Free Energies= -45.246963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.075 15.780 81.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.269 Vibrational 4.298 9.818 11.545 Vibration 1 0.606 1.943 3.303 Vibration 2 0.609 1.933 3.102 Vibration 3 0.625 1.881 2.451 Vibration 4 0.681 1.708 1.524 Vibration 5 0.864 1.231 0.637 Vibration 6 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.726971D+13 12.861517 29.614737 Total V=0 0.489375D+15 14.689641 33.824150 Vib (Bot) 0.235969D+00 -0.627145 -1.444054 Vib (Bot) 1 0.189541D+01 0.277703 0.639436 Vib (Bot) 2 0.170426D+01 0.231536 0.533131 Vib (Bot) 3 0.119568D+01 0.077615 0.178714 Vib (Bot) 4 0.682317D+00 -0.166014 -0.382261 Vib (Bot) 5 0.320659D+00 -0.493957 -1.137378 Vib (Bot) 6 0.279237D+00 -0.554028 -1.275696 Vib (V=0) 0.158847D+02 1.200980 2.765358 Vib (V=0) 1 0.246025D+01 0.390979 0.900263 Vib (V=0) 2 0.227609D+01 0.357190 0.822460 Vib (V=0) 3 0.179601D+01 0.254309 0.585569 Vib (V=0) 4 0.134591D+01 0.129015 0.297067 Vib (V=0) 5 0.109399D+01 0.039013 0.089830 Vib (V=0) 6 0.107269D+01 0.030474 0.070169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.336155D+06 5.526539 12.725327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000125566 2 35 0.000000000 0.000000000 -0.000036581 3 17 0.000000000 -0.000033093 0.000081073 4 17 0.000000000 0.000033093 0.000081073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125566 RMS 0.000051994 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145895 RMS 0.000078331 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12016 R2 0.00152 0.14342 R3 0.00152 0.00138 0.14342 A1 0.00395 0.00401 -0.00842 0.04944 A2 0.00395 -0.00842 0.00401 -0.02346 0.04944 A3 -0.00791 0.00441 0.00441 -0.02599 -0.02599 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05197 D1 0.00000 0.03559 ITU= 0 Eigenvalues --- 0.03559 0.07073 0.07494 0.12227 0.14421 Eigenvalues --- 0.14571 Angle between quadratic step and forces= 12.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00163490 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.00D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41344 -0.00004 0.00000 -0.00010 -0.00010 4.41334 R2 4.11666 -0.00007 0.00000 -0.00057 -0.00057 4.11610 R3 4.11666 -0.00007 0.00000 -0.00057 -0.00057 4.11610 A1 2.10167 -0.00007 0.00000 -0.00096 -0.00096 2.10071 A2 2.10167 -0.00007 0.00000 -0.00096 -0.00096 2.10071 A3 2.07984 0.00015 0.00000 0.00193 0.00193 2.08176 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-2.520022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|LANL2DZ|Al1Br1Cl2|MG441 7|14-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/LANL2DZ Freq||fragment_opt_freq||0,1|Al,0.,0.,-0.5177621024|Br,0.,0. ,1.8177280104|Cl,0.,1.8786086631,-1.620688954|Cl,0.,-1.8786086631,-1.6 20688954||Version=EM64W-G09RevD.01|State=1-A1|HF=-45.219001|RMSD=3.148 e-010|RMSF=5.199e-005|ZeroPoint=0.0039745|Thermal=0.0096813|Dipole=0., 0.,0.209123|DipoleDeriv=0.9807028,0.,0.,0.,1.6747025,0.,0.,0.,1.854254 5,-0.282399,0.,0.,0.,-0.3623678,0.,0.,0.,-0.7272947,-0.3491519,0.,0.,0 .,-0.6561674,0.1463079,0.,0.1304413,-0.5634799,-0.3491519,0.,0.,0.,-0. 6561674,-0.1463079,0.,-0.1304413,-0.5634799|Polar=22.8017497,0.,55.811 8536,0.,0.,67.8525969|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.0239227 8,0.,0.21412436,0.,0.,0.19629215,-0.00764232,0.,0.,0.00246105,0.,-0.00 668429,0.,0.,0.00748361,0.,0.,-0.11364947,0.,0.,0.12016177,-0.00814023 ,0.,0.,0.00259064,0.,0.,0.00279133,0.,-0.10372003,0.05576411,0.,-0.000 39966,-0.00014555,0.,0.10908140,0.,0.05669940,-0.04132134,0.,0.0048731 8,-0.00325615,0.,-0.05859557,0.04344117,-0.00814023,0.,0.,0.00259064,0 .,0.,0.00275827,0.,0.,0.00279133,0.,-0.10372003,-0.05576411,0.,-0.0003 9966,0.00014555,0.,-0.00496170,-0.00297701,0.,0.10908140,0.,-0.0566994 0,-0.04132134,0.,-0.00487318,-0.00325615,0.,0.00297701,0.00113631,0.,0 .05859557,0.04344117||0.,0.,0.00012557,0.,0.,0.00003658,0.,0.00003309, -0.00008107,0.,-0.00003309,-0.00008107|||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:58:15 2019.