Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11084. 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 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_monomer_f req.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine pseudo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; -------------- MONOMER FREQ 1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5267 Cl 0. -1.81492 -1.58849 Cl 0. 1.81492 -1.58849 Br 0. 0. 1.73874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.526702 2 17 0 0.000000 -1.814922 -1.588493 3 17 0 0.000000 1.814922 -1.588493 4 35 0 0.000000 0.000000 1.738740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102699 0.000000 3 Cl 2.102699 3.629844 0.000000 4 Br 2.265442 3.790042 3.790042 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 -0.526702 2 17 0 0.000000 1.814922 -1.588493 3 17 0 0.000000 -1.814922 -1.588493 4 35 0 0.000000 0.000000 1.738740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1937639 1.1983191 0.7749897 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8860831817 Hartrees. Warning! Br atom 4 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1299277. 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) = -285.703001089 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.1099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=1272972. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.54D-15 8.33D-09 XBig12= 5.98D+01 3.83D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.54D-15 8.33D-09 XBig12= 5.87D+00 7.33D-01. 12 vectors produced by pass 2 Test12= 3.54D-15 8.33D-09 XBig12= 4.50D-02 6.72D-02. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 1.79D-04 3.94D-03. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 4.02D-07 1.89D-04. 6 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.21D-10 8.25D-06. 2 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 5.75D-13 2.55D-07. InvSVY: IOpt=1 It= 1 EMax= 3.78D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 45.98 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) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79836 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78663 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35646 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33184 -0.32200 Alpha virt. eigenvalues -- -0.07899 -0.06240 0.04627 0.05263 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17185 0.18445 0.38093 0.39063 Alpha virt. eigenvalues -- 0.40085 0.47841 0.48396 0.52807 0.54564 Alpha virt. eigenvalues -- 0.60304 0.68931 0.72014 0.72780 0.74101 Alpha virt. eigenvalues -- 0.75224 0.76782 7.98750 8.11543 18.97692 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79836 1 1 Al 1S 0.99722 -0.26240 0.00000 0.00000 -0.00008 2 2S 0.01094 1.02664 0.00000 0.00000 0.00028 3 2PX 0.00000 0.00000 0.99289 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99165 0.00000 5 2PZ -0.00002 -0.00014 0.00000 0.00000 0.99179 6 3S -0.00384 0.02717 0.00000 0.00000 -0.00086 7 3PX 0.00000 0.00000 0.02903 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03655 0.00000 9 3PZ 0.00024 -0.00077 0.00000 0.00000 0.03523 10 4S 0.00093 -0.00720 0.00000 0.00000 -0.00046 11 4PX 0.00000 0.00000 -0.00855 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00720 0.00000 13 4PZ 0.00011 -0.00021 0.00000 0.00000 -0.00761 14 5D 0 -0.00008 0.00041 0.00000 0.00000 0.00242 15 5D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.00394 0.00000 17 5D+2 0.00034 -0.00143 0.00000 0.00000 0.00193 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00018 0.00028 0.00000 0.00127 -0.00076 20 2S 0.00069 -0.00177 0.00000 -0.00415 0.00238 21 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 22 3PY 0.00000 -0.00030 0.00000 -0.00121 0.00089 23 3PZ 0.00002 0.00014 0.00000 0.00088 -0.00028 24 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 25 4PY -0.00063 0.00239 0.00000 0.00400 -0.00287 26 4PZ 0.00031 -0.00127 0.00000 -0.00296 0.00082 27 3 Cl 1S -0.00018 0.00028 0.00000 -0.00127 -0.00076 28 2S 0.00069 -0.00177 0.00000 0.00415 0.00238 29 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 30 3PY 0.00000 0.00030 0.00000 -0.00121 -0.00089 31 3PZ 0.00002 0.00014 0.00000 -0.00088 -0.00028 32 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 33 4PY 0.00063 -0.00239 0.00000 0.00400 0.00287 34 4PZ 0.00031 -0.00127 0.00000 0.00296 0.00082 35 4 Br 1S -0.00002 -0.00004 0.00000 0.00000 0.00021 36 2S 0.00021 -0.00055 0.00000 0.00000 -0.00208 37 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 39 3PZ -0.00010 0.00008 0.00000 0.00000 -0.00040 40 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 -0.00075 0.00000 42 4PZ -0.00038 0.00182 0.00000 0.00000 0.00442 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84324 -0.83038 -0.78663 -0.46681 -0.40677 1 1 Al 1S 0.01837 0.00000 0.00875 0.04327 0.00000 2 2S -0.08793 0.00000 -0.04157 -0.20128 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06506 0.00000 0.00000 -0.13136 5 2PZ 0.03061 0.00000 -0.05179 0.01179 0.00000 6 3S 0.17025 0.00000 0.08246 0.51781 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.12276 0.00000 0.00000 0.33687 9 3PZ -0.05614 0.00000 0.09661 -0.02391 0.00000 10 4S -0.01689 0.00000 -0.00340 0.00604 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01950 0.00000 0.00000 -0.03436 13 4PZ 0.00920 0.00000 -0.01632 0.00048 0.00000 14 5D 0 -0.00339 0.00000 0.03413 0.01478 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.04724 0.00000 0.00000 -0.06772 17 5D+2 -0.03700 0.00000 0.00676 -0.04103 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.39755 0.41458 -0.06534 -0.13343 -0.09231 20 2S 0.26334 0.27353 -0.04432 -0.14867 -0.12629 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.05291 -0.04608 0.00415 -0.21517 -0.26030 23 3PZ 0.02980 0.02873 -0.00013 0.12306 0.22391 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY -0.02269 -0.01424 -0.00048 -0.16758 -0.19858 26 4PZ 0.01272 0.00956 0.00389 0.09478 0.18891 27 3 Cl 1S 0.39755 -0.41458 -0.06534 -0.13343 0.09231 28 2S 0.26334 -0.27353 -0.04432 -0.14867 0.12629 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.05291 -0.04608 -0.00415 0.21517 -0.26030 31 3PZ 0.02980 -0.02873 -0.00013 0.12306 -0.22391 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.02269 -0.01424 0.00048 0.16758 -0.19858 34 4PZ 0.01272 -0.00956 0.00389 0.09478 -0.18891 35 4 Br 1S 0.03323 0.00000 0.27282 -0.05602 0.00000 36 2S 0.08736 0.00000 0.71571 -0.17654 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00207 0.00000 0.00000 0.08057 39 3PZ -0.01740 0.00000 -0.07253 -0.18649 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00183 0.00000 0.00000 0.07626 42 4PZ -0.00861 0.00000 -0.02211 -0.12436 0.00000 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.39640 -0.37236 -0.35646 -0.35330 -0.35028 1 1 Al 1S -0.00499 0.00000 -0.00241 0.00000 0.00000 2 2S 0.02323 0.00000 0.01122 0.00000 0.00000 3 2PX 0.00000 -0.08017 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00268 5 2PZ 0.12910 0.00000 0.02536 0.00000 0.00000 6 3S -0.06161 0.00000 -0.03111 0.00000 0.00000 7 3PX 0.00000 0.20396 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00788 9 3PZ -0.33616 0.00000 -0.07237 0.00000 0.00000 10 4S 0.00131 0.00000 -0.00541 0.00000 0.00000 11 4PX 0.00000 0.07949 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.08650 13 4PZ 0.01684 0.00000 0.10237 0.00000 0.00000 14 5D 0 -0.03390 0.00000 -0.09164 0.00000 0.00000 15 5D+1 0.00000 -0.02277 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.08235 17 5D+2 -0.01857 0.00000 -0.05240 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.06966 0.00000 19 2 Cl 1S -0.03692 0.00000 -0.00713 0.00000 0.00356 20 2S -0.05710 0.00000 0.00487 0.00000 -0.01918 21 3PX 0.00000 0.33428 0.00000 0.37229 0.00000 22 3PY -0.21583 0.00000 0.07535 0.00000 0.25686 23 3PZ -0.06140 0.00000 0.32982 0.00000 0.22841 24 4PX 0.00000 0.33275 0.00000 0.39717 0.00000 25 4PY -0.18887 0.00000 0.08640 0.00000 0.25260 26 4PZ -0.07822 0.00000 0.32642 0.00000 0.23895 27 3 Cl 1S -0.03692 0.00000 -0.00713 0.00000 -0.00356 28 2S -0.05710 0.00000 0.00487 0.00000 0.01918 29 3PX 0.00000 0.33428 0.00000 -0.37229 0.00000 30 3PY 0.21583 0.00000 -0.07535 0.00000 0.25686 31 3PZ -0.06140 0.00000 0.32982 0.00000 -0.22841 32 4PX 0.00000 0.33275 0.00000 -0.39717 0.00000 33 4PY 0.18887 0.00000 -0.08640 0.00000 0.25260 34 4PZ -0.07822 0.00000 0.32642 0.00000 -0.23895 35 4 Br 1S 0.05530 0.00000 0.01403 0.00000 0.00000 36 2S 0.19465 0.00000 0.02463 0.00000 0.00000 37 3PX 0.00000 0.13241 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.21561 39 3PZ 0.37109 0.00000 0.23555 0.00000 0.00000 40 4PX 0.00000 0.10065 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.18832 42 4PZ 0.25989 0.00000 0.18025 0.00000 0.00000 16 17 18 19 20 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33184 -0.32200 -0.07899 -0.06240 0.04627 1 1 Al 1S 0.00000 0.00000 0.04371 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21832 0.00000 0.00000 3 2PX -0.02668 0.00000 0.00000 -0.21306 0.00000 4 2PY 0.00000 -0.00703 0.00000 0.00000 -0.12422 5 2PZ 0.00000 0.00000 -0.01062 0.00000 0.00000 6 3S 0.00000 0.00000 0.55078 0.00000 0.00000 7 3PX 0.07160 0.00000 0.00000 0.69631 0.00000 8 3PY 0.00000 0.02114 0.00000 0.00000 0.40908 9 3PZ 0.00000 0.00000 0.03433 0.00000 0.00000 10 4S 0.00000 0.00000 0.96134 0.00000 0.00000 11 4PX 0.01955 0.00000 0.00000 0.51011 0.00000 12 4PY 0.00000 0.03365 0.00000 0.00000 1.31721 13 4PZ 0.00000 0.00000 -0.01744 0.00000 0.00000 14 5D 0 0.00000 0.00000 -0.05331 0.00000 0.00000 15 5D+1 0.06273 0.00000 0.00000 0.01008 0.00000 16 5D-1 0.00000 0.03806 0.00000 0.00000 0.12178 17 5D+2 0.00000 0.00000 0.09281 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00244 -0.11630 0.00000 -0.14269 20 2S 0.00000 -0.01349 -0.30124 0.00000 -0.56477 21 3PX -0.11400 0.00000 0.00000 -0.16507 0.00000 22 3PY 0.00000 -0.05895 0.17357 0.00000 0.02127 23 3PZ 0.00000 -0.17453 -0.10404 0.00000 -0.12422 24 4PX -0.12790 0.00000 0.00000 -0.25118 0.00000 25 4PY 0.00000 -0.06533 0.28176 0.00000 0.10975 26 4PZ 0.00000 -0.18607 -0.16328 0.00000 -0.25871 27 3 Cl 1S 0.00000 0.00244 -0.11630 0.00000 0.14269 28 2S 0.00000 0.01349 -0.30124 0.00000 0.56477 29 3PX -0.11400 0.00000 0.00000 -0.16507 0.00000 30 3PY 0.00000 -0.05895 -0.17357 0.00000 0.02127 31 3PZ 0.00000 0.17453 -0.10404 0.00000 0.12422 32 4PX -0.12790 0.00000 0.00000 -0.25118 0.00000 33 4PY 0.00000 -0.06533 -0.28176 0.00000 0.10975 34 4PZ 0.00000 0.18607 -0.16328 0.00000 0.25871 35 4 Br 1S 0.00000 0.00000 -0.06757 0.00000 0.00000 36 2S 0.00000 0.00000 -0.34682 0.00000 0.00000 37 3PX 0.51676 0.00000 0.00000 -0.17308 0.00000 38 3PY 0.00000 0.49487 0.00000 0.00000 -0.19413 39 3PZ 0.00000 0.00000 0.24530 0.00000 0.00000 40 4PX 0.49396 0.00000 0.00000 -0.25215 0.00000 41 4PY 0.00000 0.45915 0.00000 0.00000 -0.34887 42 4PZ 0.00000 0.00000 0.38743 0.00000 0.00000 21 22 23 24 25 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.05263 0.09137 0.14177 0.17185 0.18445 1 1 Al 1S 0.00310 -0.05745 0.00000 -0.01057 0.00000 2 2S 0.00298 0.05244 0.00000 0.01606 0.00000 3 2PX 0.00000 0.00000 0.23200 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.28789 5 2PZ -0.12652 0.03398 0.00000 -0.29045 0.00000 6 3S 0.12460 -1.87184 0.00000 -0.31846 0.00000 7 3PX 0.00000 0.00000 -1.18150 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.54100 9 3PZ 0.41309 -0.19207 0.00000 1.54482 0.00000 10 4S -0.19629 1.97990 0.00000 0.31387 0.00000 11 4PX 0.00000 0.00000 1.36738 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -1.25359 13 4PZ 1.25585 0.25722 0.00000 -1.19321 0.00000 14 5D 0 -0.08566 -0.04418 0.00000 -0.05438 0.00000 15 5D+1 0.00000 0.00000 -0.00660 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.15329 17 5D+2 -0.06172 0.02289 0.00000 -0.06865 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.08920 -0.01733 0.00000 0.01577 -0.01761 20 2S 0.35054 -0.19413 0.00000 -0.07383 0.10336 21 3PX 0.00000 0.00000 -0.03689 0.00000 0.00000 22 3PY -0.11968 -0.09227 0.00000 -0.10405 0.11874 23 3PZ -0.11735 0.04001 0.00000 0.03690 -0.08664 24 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 25 4PY -0.25456 -0.10709 0.00000 -0.20536 0.30497 26 4PZ -0.16700 0.03332 0.00000 0.13629 -0.17129 27 3 Cl 1S 0.08920 -0.01733 0.00000 0.01577 0.01761 28 2S 0.35054 -0.19413 0.00000 -0.07383 -0.10336 29 3PX 0.00000 0.00000 -0.03689 0.00000 0.00000 30 3PY 0.11968 0.09227 0.00000 0.10405 0.11874 31 3PZ -0.11735 0.04001 0.00000 0.03690 0.08664 32 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 33 4PY 0.25456 0.10709 0.00000 0.20536 0.30497 34 4PZ -0.16700 0.03332 0.00000 0.13629 0.17129 35 4 Br 1S -0.09835 -0.02515 0.00000 -0.01259 0.00000 36 2S -0.66172 -0.30467 0.00000 0.08395 0.00000 37 3PX 0.00000 0.00000 -0.05720 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00495 39 3PZ 0.10620 -0.11665 0.00000 0.12256 0.00000 40 4PX 0.00000 0.00000 -0.11180 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.04059 42 4PZ 0.34080 -0.13640 0.00000 0.42240 0.00000 26 27 28 29 30 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.38093 0.39063 0.40085 0.47841 0.48396 1 1 Al 1S 0.00277 0.00000 0.00000 -0.01301 0.00000 2 2S 0.01342 0.00000 0.00000 0.03398 0.00000 3 2PX 0.00000 0.00322 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.11608 5 2PZ -0.03508 0.00000 0.00000 -0.05623 0.00000 6 3S 0.20045 0.00000 0.00000 -0.38796 0.00000 7 3PX 0.00000 -0.01416 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.94498 9 3PZ 0.45906 0.00000 0.00000 0.46953 0.00000 10 4S 0.39463 0.00000 0.00000 -0.52770 0.00000 11 4PX 0.00000 -0.04569 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.26214 13 4PZ 0.17974 0.00000 0.00000 0.06763 0.00000 14 5D 0 0.79324 0.00000 0.00000 -0.03740 0.00000 15 5D+1 0.00000 0.94281 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 1.00155 17 5D+2 0.00241 0.00000 0.00000 1.07446 0.00000 18 5D-2 0.00000 0.00000 0.98412 0.00000 0.00000 19 2 Cl 1S 0.00794 0.00000 0.00000 0.16462 0.18215 20 2S 0.01282 0.00000 0.00000 0.36788 0.44939 21 3PX 0.00000 0.13634 -0.22238 0.00000 0.00000 22 3PY 0.05369 0.00000 0.00000 0.17123 0.15894 23 3PZ 0.09443 0.00000 0.00000 -0.02628 -0.17644 24 4PX 0.00000 0.00330 -0.00090 0.00000 0.00000 25 4PY -0.06631 0.00000 0.00000 -0.64135 -0.76274 26 4PZ 0.01286 0.00000 0.00000 0.34677 0.49401 27 3 Cl 1S 0.00794 0.00000 0.00000 0.16462 -0.18215 28 2S 0.01282 0.00000 0.00000 0.36788 -0.44939 29 3PX 0.00000 0.13634 0.22238 0.00000 0.00000 30 3PY -0.05369 0.00000 0.00000 -0.17123 0.15894 31 3PZ 0.09443 0.00000 0.00000 -0.02628 0.17644 32 4PX 0.00000 0.00330 0.00090 0.00000 0.00000 33 4PY 0.06631 0.00000 0.00000 0.64135 -0.76274 34 4PZ 0.01286 0.00000 0.00000 0.34677 -0.49401 35 4 Br 1S -0.10227 0.00000 0.00000 0.00607 0.00000 36 2S -0.49997 0.00000 0.00000 0.02998 0.00000 37 3PX 0.00000 -0.40314 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.40696 39 3PZ -0.69250 0.00000 0.00000 -0.06448 0.00000 40 4PX 0.00000 0.20654 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 0.39159 42 4PZ 1.39064 0.00000 0.00000 0.07829 0.00000 31 32 33 34 35 (B1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.52807 0.54564 0.60304 0.68931 0.72014 1 1 Al 1S 0.00000 0.00000 -0.00389 0.00000 0.00292 2 2S 0.00000 0.00000 -0.06182 0.00000 0.04050 3 2PX -0.00662 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.03468 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.05465 0.00000 -0.01369 6 3S 0.00000 0.00000 -0.49571 0.00000 0.35819 7 3PX 0.02622 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.26129 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.14676 0.00000 -0.15324 10 4S 0.00000 0.00000 0.02462 0.00000 -0.00561 11 4PX -0.32024 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.54626 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.07561 0.00000 -0.29470 14 5D 0 0.00000 0.00000 0.72817 0.00000 0.30496 15 5D+1 -0.40455 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.44073 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.02133 0.00000 0.33196 18 5D-2 0.00000 0.00000 0.00000 -0.35620 0.00000 19 2 Cl 1S 0.00000 -0.00474 0.04151 0.00000 -0.03990 20 2S 0.00000 0.05289 0.10255 0.00000 -0.06278 21 3PX 0.09841 0.00000 0.00000 -0.81859 0.00000 22 3PY 0.00000 0.00541 0.20171 0.00000 -0.79979 23 3PZ 0.00000 -0.00043 -0.09812 0.00000 -0.15645 24 4PX -0.07676 0.00000 0.00000 0.88240 0.00000 25 4PY 0.00000 0.20886 -0.30733 0.00000 0.89519 26 4PZ 0.00000 -0.05185 0.24227 0.00000 0.25684 27 3 Cl 1S 0.00000 0.00474 0.04151 0.00000 -0.03990 28 2S 0.00000 -0.05289 0.10255 0.00000 -0.06278 29 3PX 0.09841 0.00000 0.00000 0.81859 0.00000 30 3PY 0.00000 0.00541 -0.20171 0.00000 0.79979 31 3PZ 0.00000 0.00043 -0.09812 0.00000 -0.15645 32 4PX -0.07676 0.00000 0.00000 -0.88240 0.00000 33 4PY 0.00000 0.20886 0.30733 0.00000 -0.89519 34 4PZ 0.00000 0.05185 0.24227 0.00000 0.25684 35 4 Br 1S 0.00000 0.00000 -0.02999 0.00000 0.00390 36 2S 0.00000 0.00000 -0.14176 0.00000 0.07538 37 3PX -1.18838 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -1.20618 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 1.05752 0.00000 0.17605 40 4PX 1.37227 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 1.42722 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 -0.87405 0.00000 -0.10041 36 37 38 39 40 (B2)--V (A1)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 0.72780 0.74101 0.75224 0.76782 7.98750 1 1 Al 1S 0.00000 -0.00282 0.00000 0.00000 0.00000 2 2S 0.00000 -0.03117 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00369 0.00000 0.00000 4 2PY -0.00602 0.00000 0.00000 -0.03852 0.04546 5 2PZ 0.00000 0.02655 0.00000 0.00000 0.00000 6 3S 0.00000 -0.30211 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04163 0.00000 0.00000 8 3PY -0.04944 0.00000 0.00000 -0.23895 -0.70857 9 3PZ 0.00000 0.11460 0.00000 0.00000 0.00000 10 4S 0.00000 0.02788 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.53001 0.00000 0.00000 12 4PY -0.27809 0.00000 0.00000 0.29415 -1.23214 13 4PZ 0.00000 -0.50889 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00554 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.15535 0.00000 0.00000 16 5D-1 -0.23815 0.00000 0.00000 -0.38486 0.32057 17 5D+2 0.00000 -0.11112 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.02520 -0.00432 0.00000 -0.01108 -1.56417 20 2S 0.06173 -0.06412 0.00000 -0.09898 2.47627 21 3PX 0.00000 0.00000 -0.84623 0.00000 0.00000 22 3PY -0.25817 0.13699 0.00000 0.81923 0.08931 23 3PZ -0.80302 -0.83706 0.00000 -0.23040 -0.14492 24 4PX 0.00000 0.00000 0.99183 0.00000 0.00000 25 4PY 0.32618 -0.14762 0.00000 -0.80376 -0.45391 26 4PZ 0.85038 0.93704 0.00000 0.23103 0.52021 27 3 Cl 1S -0.02520 -0.00432 0.00000 0.01108 1.56417 28 2S -0.06173 -0.06412 0.00000 0.09898 -2.47627 29 3PX 0.00000 0.00000 -0.84623 0.00000 0.00000 30 3PY -0.25817 -0.13699 0.00000 0.81923 0.08931 31 3PZ 0.80302 -0.83706 0.00000 0.23040 0.14492 32 4PX 0.00000 0.00000 0.99183 0.00000 0.00000 33 4PY 0.32618 0.14762 0.00000 -0.80376 -0.45391 34 4PZ -0.85038 0.93704 0.00000 -0.23103 -0.52021 35 4 Br 1S 0.00000 0.03046 0.00000 0.00000 0.00000 36 2S 0.00000 0.21827 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.23837 0.00000 0.00000 38 3PY 0.06748 0.00000 0.00000 0.13596 -0.16854 39 3PZ 0.00000 -0.27564 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 0.35927 0.00000 0.00000 41 4PY 0.01615 0.00000 0.00000 -0.13033 0.48737 42 4PZ 0.00000 0.23392 0.00000 0.00000 0.00000 41 42 (A1)--V (A1)--V Eigenvalues -- 8.11543 18.97692 1 1 Al 1S -0.01022 -0.00261 2 2S 0.03076 0.01710 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ -0.02962 0.01668 6 3S -0.37932 -0.05760 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.44143 -0.19092 10 4S -1.38221 -0.40432 11 4PX 0.00000 0.00000 12 4PY 0.00000 0.00000 13 4PZ 0.68692 -0.38883 14 5D 0 0.00443 -0.12201 15 5D+1 0.00000 0.00000 16 5D-1 0.00000 0.00000 17 5D+2 0.34838 0.02428 18 5D-2 0.00000 0.00000 19 2 Cl 1S -1.57359 -0.01509 20 2S 2.44970 0.01041 21 3PX 0.00000 0.00000 22 3PY 0.19909 -0.01269 23 3PZ -0.02320 -0.04416 24 4PX 0.00000 0.00000 25 4PY -0.74879 0.03792 26 4PZ 0.18210 0.11789 27 3 Cl 1S -1.57359 -0.01509 28 2S 2.44970 0.01041 29 3PX 0.00000 0.00000 30 3PY -0.19909 0.01269 31 3PZ -0.02320 -0.04416 32 4PX 0.00000 0.00000 33 4PY 0.74879 -0.03792 34 4PZ 0.18210 0.11789 35 4 Br 1S 0.00631 -1.45878 36 2S -0.04594 1.68593 37 3PX 0.00000 0.00000 38 3PY 0.00000 0.00000 39 3PZ 0.02699 0.07540 40 4PX 0.00000 0.00000 41 4PY 0.00000 0.00000 42 4PZ -0.06626 -0.38064 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13125 2 2S -0.53862 2.20949 3 2PX 0.00000 0.00000 1.98593 4 2PY 0.00000 0.00000 0.00000 2.00984 5 2PZ -0.00031 0.00101 0.00000 0.00000 2.00945 6 3S 0.03135 -0.19310 0.00000 0.00000 -0.00511 7 3PX 0.00000 0.00000 0.02112 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03233 0.00000 9 3PZ 0.00214 -0.00732 0.00000 0.00000 -0.03459 10 4S 0.00548 -0.01399 0.00000 0.00000 -0.00139 11 4PX 0.00000 0.00000 -0.03077 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00366 0.00000 13 4PZ -0.00023 0.00218 0.00000 0.00000 -0.00329 14 5D 0 0.00216 -0.01098 0.00000 0.00000 -0.01200 15 5D+1 0.00000 0.00000 0.00020 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.01514 0.00000 17 5D+2 -0.00292 0.01750 0.00000 0.00000 -0.00755 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00181 -0.01207 0.00000 -0.02717 0.01655 20 2S -0.00110 0.01106 0.00000 -0.01034 0.00743 21 3PX 0.00000 0.00000 -0.04740 0.00000 0.00000 22 3PY -0.01853 0.08662 0.00000 0.07143 -0.05887 23 3PZ 0.01072 -0.04994 0.00000 -0.05958 0.00505 24 4PX 0.00000 0.00000 -0.04708 0.00000 0.00000 25 4PY -0.01639 0.06955 0.00000 0.06152 -0.05537 26 4PZ 0.00923 -0.03963 0.00000 -0.05542 0.00060 27 3 Cl 1S 0.00181 -0.01207 0.00000 0.02717 0.01655 28 2S -0.00110 0.01106 0.00000 0.01034 0.00743 29 3PX 0.00000 0.00000 -0.04740 0.00000 0.00000 30 3PY 0.01853 -0.08662 0.00000 0.07143 0.05887 31 3PZ 0.01072 -0.04994 0.00000 0.05958 0.00505 32 4PX 0.00000 0.00000 -0.04708 0.00000 0.00000 33 4PY 0.01639 -0.06955 0.00000 0.06152 0.05537 34 4PZ 0.00923 -0.03963 0.00000 0.05542 0.00060 35 4 Br 1S 0.00050 -0.00318 0.00000 0.00000 -0.01214 36 2S -0.00091 0.00467 0.00000 0.00000 -0.02557 37 3PX 0.00000 0.00000 -0.04912 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02934 0.00000 39 3PZ -0.02312 0.10685 0.00000 0.00000 0.10902 40 4PX 0.00000 0.00000 -0.04228 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 -0.02923 0.00000 42 4PZ -0.01665 0.07327 0.00000 0.00000 0.08384 6 7 8 9 10 6 3S 0.61886 7 3PX 0.00000 0.09514 8 3PY 0.00000 0.00000 0.26080 9 3PZ 0.01787 0.00000 0.00000 0.26508 10 4S -0.00028 0.00000 0.00000 0.00083 0.00083 11 4PX 0.00000 0.03473 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.02568 0.00000 0.00000 13 4PZ -0.00750 0.00000 0.00000 -0.03088 -0.00125 14 5D 0 0.02967 0.00000 0.00000 0.04249 0.00095 15 5D+1 0.00000 -0.00031 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 -0.05460 0.00000 0.00000 17 5D+2 -0.04851 0.00000 0.00000 0.02763 0.00125 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00859 0.00000 0.03964 -0.02508 -0.01462 20 2S -0.06498 0.00000 -0.01911 0.00683 -0.01057 21 3PX 0.00000 0.12004 0.00000 0.00000 0.00000 22 3PY -0.21828 0.00000 -0.18522 0.15130 -0.00222 23 3PZ 0.12462 0.00000 0.15420 -0.01573 -0.00325 24 4PX 0.00000 0.11740 0.00000 0.00000 0.00000 25 4PY -0.16332 0.00000 -0.13578 0.12474 -0.00272 26 4PZ 0.09239 0.00000 0.12531 0.00020 -0.00303 27 3 Cl 1S -0.00859 0.00000 -0.03964 -0.02508 -0.01462 28 2S -0.06498 0.00000 0.01911 0.00683 -0.01057 29 3PX 0.00000 0.12004 0.00000 0.00000 0.00000 30 3PY 0.21828 0.00000 -0.18522 -0.15130 0.00222 31 3PZ 0.12462 0.00000 -0.15420 -0.01573 -0.00325 32 4PX 0.00000 0.11740 0.00000 0.00000 0.00000 33 4PY 0.16332 0.00000 -0.13578 -0.12474 0.00272 34 4PZ 0.09239 0.00000 -0.12531 0.00020 -0.00303 35 4 Br 1S -0.00940 0.00000 0.00000 0.01247 -0.00366 36 2S -0.06060 0.00000 0.00000 0.00235 -0.00970 37 3PX 0.00000 0.12801 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.07912 0.00000 0.00000 39 3PZ -0.27139 0.00000 0.00000 -0.28675 -0.00275 40 4PX 0.00000 0.11180 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.07416 0.00000 0.00000 42 4PZ -0.17851 0.00000 0.00000 -0.19787 -0.00236 11 12 13 14 15 11 4PX 0.01355 12 4PY 0.00000 0.02045 13 4PZ 0.00000 0.00000 0.02235 14 5D 0 0.00000 0.00000 -0.02110 0.02190 15 5D+1 -0.00117 0.00000 0.00000 0.00000 0.00891 16 5D-1 0.00000 0.02336 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.01232 0.01037 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00939 0.00662 -0.00729 0.00000 20 2S 0.00000 -0.00616 0.00519 -0.00622 0.00000 21 3PX 0.04868 0.00000 0.00000 0.00000 -0.02953 22 3PY 0.00000 0.06017 0.00683 -0.00489 0.00000 23 3PZ 0.00000 0.01125 0.06614 -0.05287 0.00000 24 4PX 0.04790 0.00000 0.00000 0.00000 -0.03120 25 4PY 0.00000 0.05345 0.01081 -0.00787 0.00000 26 4PZ 0.00000 0.01550 0.06439 -0.05154 0.00000 27 3 Cl 1S 0.00000 0.00939 0.00662 -0.00729 0.00000 28 2S 0.00000 0.00616 0.00519 -0.00622 0.00000 29 3PX 0.04868 0.00000 0.00000 0.00000 -0.02953 30 3PY 0.00000 0.06017 -0.00683 0.00489 0.00000 31 3PZ 0.00000 -0.01125 0.06614 -0.05287 0.00000 32 4PX 0.04790 0.00000 0.00000 0.00000 -0.03120 33 4PY 0.00000 0.05345 -0.01081 0.00787 0.00000 34 4PZ 0.00000 -0.01550 0.06439 -0.05154 0.00000 35 4 Br 1S 0.00000 0.00000 -0.00361 0.01042 0.00000 36 2S 0.00000 0.00000 -0.01029 0.02532 0.00000 37 3PX 0.04126 0.00000 0.00000 0.00000 0.05881 38 3PY 0.00000 0.06498 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.06260 -0.07868 0.00000 40 4PX 0.03532 0.00000 0.00000 0.00000 0.05739 41 4PY 0.00000 0.05818 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.04603 -0.05576 0.00000 16 17 18 19 20 16 5D-1 0.03013 17 5D+2 0.00000 0.01239 18 5D-2 0.00000 0.00000 0.00970 19 2 Cl 1S -0.02628 -0.01723 0.00000 0.72390 20 2S -0.01289 -0.00626 0.00000 0.50902 0.37609 21 3PX 0.00000 0.00000 0.05187 0.00000 0.00000 22 3PY 0.07744 0.02175 0.00000 0.04164 0.09342 23 3PZ -0.00871 -0.04459 0.00000 -0.02434 -0.05556 24 4PX 0.00000 0.00000 0.05533 0.00000 0.00000 25 4PY 0.06484 0.01337 0.00000 0.06644 0.09472 26 4PZ -0.00127 -0.03996 0.00000 -0.03892 -0.05631 27 3 Cl 1S 0.02628 -0.01723 0.00000 0.00224 0.00896 28 2S 0.01289 -0.00626 0.00000 0.00896 0.01075 29 3PX 0.00000 0.00000 -0.05187 0.00000 0.00000 30 3PY 0.07744 -0.02175 0.00000 -0.01771 -0.02885 31 3PZ 0.00871 -0.04459 0.00000 0.00575 0.03424 32 4PX 0.00000 0.00000 -0.05533 0.00000 0.00000 33 4PY 0.06484 -0.01337 0.00000 -0.01249 -0.02590 34 4PZ 0.00127 -0.03996 0.00000 0.00979 0.03690 35 4 Br 1S 0.00000 0.00230 0.00000 0.00144 0.00380 36 2S 0.00000 0.00789 0.00000 0.00832 0.01306 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.06207 0.00000 0.00000 -0.01404 -0.04084 39 3PZ 0.00000 -0.02286 0.00000 0.01465 0.01263 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.05547 0.00000 0.00000 -0.01346 -0.03787 42 4PZ 0.00000 -0.01798 0.00000 0.00746 0.00649 21 22 23 24 25 21 3PX 0.52667 22 3PY 0.00000 0.48143 23 3PZ 0.00000 0.03879 0.52435 24 4PX 0.54735 0.00000 0.00000 0.56965 25 4PY 0.00000 0.41121 0.08605 0.00000 0.35895 26 4PZ 0.00000 0.08633 0.50825 0.00000 0.12330 27 3 Cl 1S 0.00000 0.01771 0.00575 0.00000 0.01249 28 2S 0.00000 0.02885 0.03424 0.00000 0.02590 29 3PX -0.02772 0.00000 0.00000 -0.04410 0.00000 30 3PY 0.00000 0.07592 -0.00140 0.00000 0.07309 31 3PZ 0.00000 0.00140 -0.01002 0.00000 -0.01086 32 4PX -0.04410 0.00000 0.00000 -0.06133 0.00000 33 4PY 0.00000 0.07309 0.01086 0.00000 0.07195 34 4PZ 0.00000 -0.00461 -0.01024 0.00000 -0.01611 35 4 Br 1S 0.00000 0.00110 -0.00942 0.00000 -0.00146 36 2S 0.00000 -0.00765 -0.04609 0.00000 -0.01475 37 3PX -0.02929 0.00000 0.00000 -0.04407 0.00000 38 3PY 0.00000 0.01028 -0.03805 0.00000 0.01220 39 3PZ 0.00000 -0.04320 0.06290 0.00000 -0.03611 40 4PX -0.04533 0.00000 0.00000 -0.05937 0.00000 41 4PY 0.00000 0.00274 -0.03999 0.00000 0.00480 42 4PZ 0.00000 -0.03077 0.05587 0.00000 -0.02495 26 27 28 29 30 26 4PZ 0.49867 27 3 Cl 1S 0.00979 0.72390 28 2S 0.03690 0.50902 0.37609 29 3PX 0.00000 0.00000 0.00000 0.52667 30 3PY 0.00461 -0.04164 -0.09342 0.00000 0.48143 31 3PZ -0.01024 -0.02434 -0.05556 0.00000 -0.03879 32 4PX 0.00000 0.00000 0.00000 0.54735 0.00000 33 4PY 0.01611 -0.06644 -0.09472 0.00000 0.41121 34 4PZ -0.01136 -0.03892 -0.05631 0.00000 -0.08633 35 4 Br 1S -0.00715 0.00144 0.00380 0.00000 -0.00110 36 2S -0.04005 0.00832 0.01306 0.00000 0.00765 37 3PX 0.00000 0.00000 0.00000 -0.02929 0.00000 38 3PY -0.05064 0.01404 0.04084 0.00000 0.01028 39 3PZ 0.05936 0.01465 0.01263 0.00000 0.04320 40 4PX 0.00000 0.00000 0.00000 -0.04533 0.00000 41 4PY -0.05202 0.01346 0.03787 0.00000 0.00274 42 4PZ 0.05305 0.00746 0.00649 0.00000 0.03077 31 32 33 34 35 31 3PZ 0.52435 32 4PX 0.00000 0.56965 33 4PY -0.08605 0.00000 0.35895 34 4PZ 0.50825 0.00000 -0.12330 0.49867 35 4 Br 1S -0.00942 0.00000 0.00146 -0.00715 0.16386 36 2S -0.04609 0.00000 0.01475 -0.04005 0.43833 37 3PX 0.00000 -0.04407 0.00000 0.00000 0.00000 38 3PY 0.03805 0.00000 0.01220 0.05064 0.00000 39 3PZ 0.06290 0.00000 0.03611 0.05936 0.02782 40 4PX 0.00000 -0.05937 0.00000 0.00000 0.00000 41 4PY 0.03999 0.00000 0.00480 0.05202 0.00000 42 4PZ 0.05587 0.00000 0.02495 0.05305 0.03510 36 37 38 39 40 36 2S 1.17909 37 3PX 0.00000 0.56915 38 3PY 0.00000 0.00000 0.59576 39 3PZ 0.11506 0.00000 0.00000 0.46707 40 4PX 0.00000 0.53717 0.00000 0.00000 0.50825 41 4PY 0.00000 0.00000 0.54794 0.00000 0.00000 42 4PZ 0.12079 0.00000 0.00000 0.32769 0.00000 41 42 41 4PY 0.50420 42 4PZ 0.00000 0.23216 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13125 2 2S -0.13249 2.20949 3 2PX 0.00000 0.00000 1.98593 4 2PY 0.00000 0.00000 0.00000 2.00984 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.00945 6 3S 0.00016 -0.05067 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00538 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00824 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00881 10 4S 0.00014 -0.00313 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00196 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00023 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00005 0.00000 -0.00016 -0.00006 20 2S 0.00000 0.00050 0.00000 -0.00029 -0.00012 21 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 22 3PY 0.00000 -0.00034 0.00000 -0.00044 -0.00024 23 3PZ 0.00000 -0.00011 0.00000 -0.00024 -0.00001 24 4PX 0.00000 0.00000 -0.00085 0.00000 0.00000 25 4PY 0.00017 -0.00680 0.00000 -0.00305 -0.00219 26 4PZ 0.00006 -0.00227 0.00000 -0.00219 0.00000 27 3 Cl 1S 0.00000 -0.00005 0.00000 -0.00016 -0.00006 28 2S 0.00000 0.00050 0.00000 -0.00029 -0.00012 29 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 30 3PY 0.00000 -0.00034 0.00000 -0.00044 -0.00024 31 3PZ 0.00000 -0.00011 0.00000 -0.00024 -0.00001 32 4PX 0.00000 0.00000 -0.00085 0.00000 0.00000 33 4PY 0.00017 -0.00680 0.00000 -0.00305 -0.00219 34 4PZ 0.00006 -0.00227 0.00000 -0.00219 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 36 2S 0.00000 0.00011 0.00000 0.00000 -0.00053 37 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 39 3PZ 0.00001 -0.00081 0.00000 0.00000 -0.00133 40 4PX 0.00000 0.00000 -0.00074 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 -0.00051 0.00000 42 4PZ 0.00022 -0.00865 0.00000 0.00000 -0.00521 6 7 8 9 10 6 3S 0.61886 7 3PX 0.00000 0.09514 8 3PY 0.00000 0.00000 0.26080 9 3PZ 0.00000 0.00000 0.00000 0.26508 10 4S -0.00024 0.00000 0.00000 0.00000 0.00083 11 4PX 0.00000 0.02292 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.01695 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.02039 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00128 0.00000 0.00962 0.00356 -0.00350 20 2S -0.01908 0.00000 -0.00675 -0.00141 -0.00446 21 3PX 0.00000 0.00808 0.00000 0.00000 0.00000 22 3PY 0.02519 0.00000 0.02744 0.01907 0.00018 23 3PZ 0.00841 0.00000 0.01943 0.00010 -0.00015 24 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 25 4PY 0.05945 0.00000 0.03569 0.03644 0.00074 26 4PZ 0.01967 0.00000 0.03661 0.00001 -0.00048 27 3 Cl 1S -0.00128 0.00000 0.00962 0.00356 -0.00350 28 2S -0.01908 0.00000 -0.00675 -0.00141 -0.00446 29 3PX 0.00000 0.00808 0.00000 0.00000 0.00000 30 3PY 0.02519 0.00000 0.02744 0.01907 0.00018 31 3PZ 0.00841 0.00000 0.01943 0.00010 -0.00015 32 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 33 4PY 0.05945 0.00000 0.03569 0.03644 0.00074 34 4PZ 0.01967 0.00000 0.03661 0.00001 -0.00048 35 4 Br 1S -0.00090 0.00000 0.00000 0.00238 -0.00066 36 2S -0.01301 0.00000 0.00000 0.00080 -0.00337 37 3PX 0.00000 0.00966 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00597 0.00000 0.00000 39 3PZ 0.04374 0.00000 0.00000 0.07657 0.00036 40 4PX 0.00000 0.02595 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.01721 0.00000 0.00000 42 4PZ 0.08006 0.00000 0.00000 0.08402 0.00090 11 12 13 14 15 11 4PX 0.01355 12 4PY 0.00000 0.02045 13 4PZ 0.00000 0.00000 0.02235 14 5D 0 0.00000 0.00000 0.00000 0.02190 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00891 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00321 -0.00133 0.00019 0.00000 20 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 21 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 22 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 23 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 24 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 25 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 26 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 27 3 Cl 1S 0.00000 -0.00321 -0.00133 0.00019 0.00000 28 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 29 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 30 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 31 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 32 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 33 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 34 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 35 4 Br 1S 0.00000 0.00000 -0.00115 0.00151 0.00000 36 2S 0.00000 0.00000 -0.00559 0.00499 0.00000 37 3PX 0.00537 0.00000 0.00000 0.00000 0.00533 38 3PY 0.00000 0.00846 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.00661 0.01995 0.00000 40 4PX 0.01333 0.00000 0.00000 0.00000 0.01132 41 4PY 0.00000 0.02195 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 -0.00787 0.00982 0.00000 16 17 18 19 20 16 5D-1 0.03013 17 5D+2 0.00000 0.01239 18 5D-2 0.00000 0.00000 0.00970 19 2 Cl 1S 0.00428 0.00240 0.00000 0.72390 20 2S 0.00212 0.00088 0.00000 0.43221 0.37609 21 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 22 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 23 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 25 4PY 0.01327 0.00100 0.00000 0.00000 0.00000 26 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 27 3 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00003 28 2S 0.00212 0.00088 0.00000 0.00003 0.00023 29 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 30 3PY 0.01407 0.00254 0.00000 0.00000 -0.00011 31 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 33 4PY 0.01327 0.00100 0.00000 -0.00011 -0.00125 34 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 36 2S 0.00000 0.00000 0.00000 0.00001 0.00014 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00562 0.00000 0.00000 0.00000 -0.00010 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.01094 0.00000 0.00000 -0.00010 -0.00113 42 4PZ 0.00000 0.00000 0.00000 -0.00010 -0.00035 21 22 23 24 25 21 3PX 0.52667 22 3PY 0.00000 0.48143 23 3PZ 0.00000 0.00000 0.52435 24 4PX 0.34903 0.00000 0.00000 0.56965 25 4PY 0.00000 0.26222 0.00000 0.00000 0.35895 26 4PZ 0.00000 0.00000 0.32411 0.00000 0.00000 27 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 28 2S 0.00000 -0.00011 0.00000 0.00000 -0.00125 29 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.00004 0.00000 0.00000 -0.00085 0.00000 33 4PY 0.00000 -0.00075 0.00000 0.00000 -0.00753 34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00005 0.00000 0.00019 37 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 40 4PX -0.00007 0.00000 0.00000 -0.00104 0.00000 41 4PY 0.00000 -0.00001 -0.00031 0.00000 -0.00007 42 4PZ 0.00000 -0.00024 -0.00070 0.00000 -0.00148 26 27 28 29 30 26 4PZ 0.49867 27 3 Cl 1S 0.00000 0.72390 28 2S 0.00000 0.43221 0.37609 29 3PX 0.00000 0.00000 0.00000 0.52667 30 3PY 0.00000 0.00000 0.00000 0.00000 0.48143 31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.34903 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.26222 34 4PZ -0.00016 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S -0.00003 0.00000 0.00001 0.00000 0.00000 36 2S -0.00093 0.00001 0.00014 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00031 0.00000 -0.00010 0.00000 0.00000 39 3PZ -0.00059 0.00000 -0.00005 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 41 4PY -0.00308 -0.00010 -0.00113 0.00000 -0.00001 42 4PZ -0.00483 -0.00010 -0.00035 0.00000 -0.00024 31 32 33 34 35 31 3PZ 0.52435 32 4PX 0.00000 0.56965 33 4PY 0.00000 0.00000 0.35895 34 4PZ 0.32411 0.00000 0.00000 0.49867 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16386 36 2S -0.00005 0.00000 0.00019 -0.00093 0.31631 37 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00003 -0.00031 0.00000 39 3PZ 0.00000 0.00000 -0.00022 -0.00059 0.00000 40 4PX 0.00000 -0.00104 0.00000 0.00000 0.00000 41 4PY -0.00031 0.00000 -0.00007 -0.00308 0.00000 42 4PZ -0.00070 0.00000 -0.00148 -0.00483 0.00000 36 37 38 39 40 36 2S 1.17909 37 3PX 0.00000 0.56915 38 3PY 0.00000 0.00000 0.59576 39 3PZ 0.00000 0.00000 0.00000 0.46707 40 4PX 0.00000 0.36506 0.00000 0.00000 0.50825 41 4PY 0.00000 0.00000 0.37238 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.22269 0.00000 41 42 41 4PY 0.50420 42 4PZ 0.00000 0.23216 Gross orbital populations: 1 1 1 Al 1S 1.99973 2 2S 1.99573 3 2PX 1.98679 4 2PY 1.98804 5 2PZ 1.98808 6 3S 0.86272 7 3PX 0.23076 8 3PY 0.50286 9 3PZ 0.51520 10 4S -0.02052 11 4PX 0.09511 12 4PY 0.02617 13 4PZ 0.01620 14 5D 0 0.08463 15 5D+1 0.03553 16 5D-1 0.11513 17 5D+2 0.04901 18 5D-2 0.03987 19 2 Cl 1S 1.16628 20 2S 0.77257 21 3PX 0.89376 22 3PY 0.82933 23 3PZ 0.88882 24 4PX 0.97454 25 4PY 0.74725 26 4PZ 0.89648 27 3 Cl 1S 1.16628 28 2S 0.77257 29 3PX 0.89376 30 3PY 0.82933 31 3PZ 0.88882 32 4PX 0.97454 33 4PY 0.74725 34 4PZ 0.89648 35 4 Br 1S 0.48130 36 2S 1.47752 37 3PX 0.95441 38 3PY 0.98730 39 3PZ 0.81990 40 4PX 0.92095 41 4PY 0.91679 42 4PZ 0.59275 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296626 0.402442 0.402442 0.409507 2 Cl 0.402442 6.794857 -0.012769 -0.015500 3 Cl 0.402442 -0.012769 6.794857 -0.015500 4 Br 0.409507 -0.015500 -0.015500 6.772413 Mulliken charges: 1 1 Al 0.488982 2 Cl -0.169031 3 Cl -0.169031 4 Br -0.150921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488982 2 Cl -0.169031 3 Cl -0.169031 4 Br -0.150921 APT charges: 1 1 Al 1.655889 2 Cl -0.576907 3 Cl -0.576907 4 Br -0.502076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.655889 2 Cl -0.576907 3 Cl -0.576907 4 Br -0.502076 Electronic spatial extent (au): = 499.2084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3521 Tot= 0.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9596 YY= -57.1512 ZZ= -56.1911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8078 YY= -3.3839 ZZ= -2.4238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0299 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4811 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9133 YYYY= -550.4705 ZZZZ= -723.1376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4973 XXZZ= -131.7289 YYZZ= -221.8414 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788608318175D+01 E-N=-8.397039631830D+02 KE= 2.574037049527D+02 Symmetry A1 KE= 2.072623643659D+02 Symmetry A2 KE= 1.738190255821D+00 Symmetry B1 KE= 2.256809595620D+01 Symmetry B2 KE= 2.583505437478D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.154374 79.225012 2 (A1)--O -4.247006 10.838195 3 (B1)--O -2.802057 9.821135 4 (B2)--O -2.798490 9.799646 5 (A1)--O -2.798365 9.802050 6 (A1)--O -0.843238 0.583112 7 (B2)--O -0.830378 0.588645 8 (A1)--O -0.786634 0.496174 9 (A1)--O -0.466807 1.004473 10 (B2)--O -0.406767 0.975467 11 (A1)--O -0.396398 0.842207 12 (B1)--O -0.372355 0.795547 13 (A1)--O -0.356464 0.839958 14 (A2)--O -0.353301 0.869095 15 (B2)--O -0.350283 0.827030 16 (B1)--O -0.331845 0.667366 17 (B2)--O -0.322000 0.726739 18 (A1)--V -0.078993 1.099394 19 (B1)--V -0.062402 0.953212 20 (B2)--V 0.046265 0.662565 21 (A1)--V 0.052629 0.691130 22 (A1)--V 0.091370 0.945875 23 (B1)--V 0.141772 0.911845 24 (A1)--V 0.171850 1.476027 25 (B2)--V 0.184453 1.470047 26 (A1)--V 0.380935 1.043732 27 (B1)--V 0.390629 1.228749 28 (A2)--V 0.400853 1.256519 29 (A1)--V 0.478407 1.300312 30 (B2)--V 0.483963 1.383597 31 (B1)--V 0.528072 1.178439 32 (B2)--V 0.545643 1.212135 33 (A1)--V 0.603037 1.513227 34 (A2)--V 0.689314 1.605876 35 (A1)--V 0.720144 1.685159 36 (B2)--V 0.727799 1.672639 37 (A1)--V 0.741013 1.722353 38 (B1)--V 0.752245 1.662650 39 (B2)--V 0.767821 1.868141 40 (B2)--V 7.987504 2.875716 41 (A1)--V 8.115433 2.909768 42 (A1)--V 18.976923 4.336758 Total kinetic energy from orbitals= 2.574037049527D+02 Exact polarizability: 26.945 0.000 50.633 0.000 0.000 60.357 Approx polarizability: 31.207 0.000 67.624 0.000 0.000 82.619 ******************************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: MONOMER FREQ 1 Storage needed: 5544 in NPA, 7216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.25491 2 Al 1 S Cor( 2S) 1.99994 -6.11405 3 Al 1 S Val( 3S) 0.65594 -0.21884 4 Al 1 S Ryd( 4S) 0.00010 0.15454 5 Al 1 px Cor( 2p) 1.99986 -2.80121 6 Al 1 px Val( 3p) 0.27053 -0.09852 7 Al 1 px Ryd( 4p) 0.00075 0.13696 8 Al 1 py Cor( 2p) 1.99996 -2.79421 9 Al 1 py Val( 3p) 0.31461 0.06921 10 Al 1 py Ryd( 4p) 0.00571 0.20959 11 Al 1 pz Cor( 2p) 1.99996 -2.79469 12 Al 1 pz Val( 3p) 0.34459 0.05177 13 Al 1 pz Ryd( 4p) 0.00827 0.22072 14 Al 1 dxy Ryd( 3d) 0.00770 0.41518 15 Al 1 dxz Ryd( 3d) 0.00729 0.40591 16 Al 1 dyz Ryd( 3d) 0.01805 0.58204 17 Al 1 dx2y2 Ryd( 3d) 0.00726 0.58331 18 Al 1 dz2 Ryd( 3d) 0.01572 0.51745 19 Cl 2 S Val( 3S) 1.90682 -0.76765 20 Cl 2 S Ryd( 4S) 0.00031 7.59879 21 Cl 2 px Val( 3p) 1.90494 -0.34499 22 Cl 2 px Ryd( 4p) 0.00027 0.70555 23 Cl 2 py Val( 3p) 1.77760 -0.36149 24 Cl 2 py Ryd( 4p) 0.00058 0.86470 25 Cl 2 pz Val( 3p) 1.88356 -0.34808 26 Cl 2 pz Ryd( 4p) 0.00026 0.78825 27 Cl 3 S Val( 3S) 1.90682 -0.76765 28 Cl 3 S Ryd( 4S) 0.00031 7.59879 29 Cl 3 px Val( 3p) 1.90494 -0.34499 30 Cl 3 px Ryd( 4p) 0.00027 0.70555 31 Cl 3 py Val( 3p) 1.77760 -0.36149 32 Cl 3 py Ryd( 4p) 0.00058 0.86470 33 Cl 3 pz Val( 3p) 1.88356 -0.34808 34 Cl 3 pz Ryd( 4p) 0.00026 0.78825 35 Br 4 S Val( 4S) 1.91054 -0.72733 36 Br 4 S Ryd( 5S) 0.00010 18.70400 37 Br 4 px Val( 4p) 1.90306 -0.32004 38 Br 4 px Ryd( 5p) 0.00041 0.52154 39 Br 4 py Val( 4p) 1.93992 -0.31538 40 Br 4 py Ryd( 5p) 0.00015 0.58426 41 Br 4 pz Val( 4p) 1.63972 -0.33618 42 Br 4 pz Ryd( 5p) 0.00120 0.56865 [ 48 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34377 9.99972 1.58566 0.07085 11.65623 Cl 2 -0.47434 10.00000 7.47292 0.00143 17.47434 Cl 3 -0.47434 10.00000 7.47292 0.00143 17.47434 Br 4 -0.39509 28.00000 7.39324 0.00185 35.39509 ======================================================================= * Total * 0.00000 57.99972 23.92473 0.07555 82.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.9972% of 10) Valence 23.92473 ( 99.6864% of 24) Natural Minimal Basis 81.92445 ( 99.9079% of 82) Natural Rydberg Basis 0.07555 ( 0.0921% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.93)3d( 0.06)4p( 0.01) Cl 2 [core]3S( 1.91)3p( 5.57) Cl 3 [core]3S( 1.91)3p( 5.57) Br 4 [core]4S( 1.91)4p( 5.48) 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 81.40928 0.59072 5 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.997% of 10) Valence Lewis 23.40956 ( 97.540% of 24) ================== ============================ Total Lewis 81.40928 ( 99.280% of 82) ----------------------------------------------------- Valence non-Lewis 0.51645 ( 0.630% of 82) Rydberg non-Lewis 0.07427 ( 0.091% of 82) ================== ============================ Total non-Lewis 0.59072 ( 0.720% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97722) BD ( 1)Al 1 -Cl 2 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 82.49%) 0.9082*Cl 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 2. (1.97722) BD ( 1)Al 1 -Cl 3 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 82.49%) 0.9082*Cl 3 s( 22.86%)p 3.37( 77.14%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 3. (1.97136) BD ( 1)Al 1 -Br 4 ( 21.31%) 0.4616*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 78.69%) 0.8871*Br 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 4. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.27123) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 10. (1.98433) LP ( 1)Cl 2 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 0.4122 0.0023 -0.2422 -0.0014 11. (1.93890) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0007 -0.0002 0.0000 0.0000 0.5056 -0.0032 0.8627 -0.0055 12. (1.90512) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 13. (1.98433) LP ( 1)Cl 3 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 -0.4122 -0.0023 -0.2422 -0.0014 14. (1.93890) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0007 -0.0002 0.0000 0.0000 -0.5056 0.0032 0.8627 -0.0055 15. (1.90512) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 16. (1.98365) LP ( 1)Br 4 s( 82.45%)p 0.21( 17.55%) 0.9080 0.0014 0.0000 0.0000 0.0000 0.0000 0.4189 0.0019 17. (1.94006) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 18. (1.90336) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0125 0.0000 0.0000 0.0000 0.0000 19. (0.02781) RY*( 1)Al 1 s( 0.06%)p99.99( 30.27%)d99.99( 69.67%) 0.0000 0.0000 0.0018 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 0.5035 0.0000 0.0000 0.0000 -0.4211 -0.7207 20. (0.02504) RY*( 2)Al 1 s( 0.00%)p 1.00( 22.30%)d 3.49( 77.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2232 0.4161 0.0000 0.0000 0.0000 0.0000 0.0000 0.8815 0.0000 0.0000 21. (0.00770) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00734) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.0000 0.0000 0.0000 23. (0.00273) RY*( 5)Al 1 s( 0.65%)p99.99( 73.18%)d40.15( 26.17%) 0.0000 0.0000 0.0061 0.0805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 0.8551 0.0000 0.0000 0.0000 0.2639 0.4382 24. (0.00259) RY*( 6)Al 1 s( 0.00%)p 1.00( 82.19%)d 0.22( 17.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.9063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4220 0.0000 0.0000 25. (0.00008) RY*( 7)Al 1 s( 73.31%)p 0.01( 0.45%)d 0.36( 26.24%) 26. (0.00001) RY*( 8)Al 1 s( 26.52%)p 0.01( 0.22%)d 2.76( 73.25%) 27. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 28. (0.00025) RY*( 1)Cl 2 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 -0.0031 0.3992 0.0013 -0.3566 29. (0.00008) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3)Cl 2 s( 9.22%)p 9.84( 90.78%) 31. (0.00001) RY*( 4)Cl 2 s( 19.43%)p 4.15( 80.57%) 32. (0.00025) RY*( 1)Cl 3 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 0.0031 -0.3992 0.0013 -0.3566 33. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 9.22%)p 9.84( 90.78%) 35. (0.00001) RY*( 4)Cl 3 s( 19.43%)p 4.15( 80.57%) 36. (0.00011) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0125 0.9999 0.0000 0.0000 0.0000 0.0000 37. (0.00009) RY*( 2)Br 4 s( 79.99%)p 0.25( 20.01%) 38. (0.00002) RY*( 3)Br 4 s( 20.02%)p 4.00( 79.98%) 39. (0.00001) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 40. (0.08379) BD*( 1)Al 1 -Cl 2 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 17.51%) -0.4185*Cl 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 41. (0.08379) BD*( 1)Al 1 -Cl 3 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 17.51%) -0.4185*Cl 3 s( 22.86%)p 3.37( 77.14%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 42. (0.07765) BD*( 1)Al 1 -Br 4 ( 78.69%) 0.8871*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 21.31%) -0.4616*Br 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 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 ======================================================================================== 9. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 2)Cl 2 -- -- 30.4 90.0 -- -- -- -- 12. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.4 270.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Br 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 -Cl 2 / 41. BD*( 1)Al 1 -Cl 3 3.08 0.73 0.043 1. BD ( 1)Al 1 -Cl 2 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Cl 2 3.08 0.73 0.043 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 3. BD ( 1)Al 1 -Br 4 / 40. BD*( 1)Al 1 -Cl 2 3.56 0.66 0.044 3. BD ( 1)Al 1 -Br 4 / 41. BD*( 1)Al 1 -Cl 3 3.56 0.66 0.044 6. CR ( 3)Al 1 / 9. LP*( 1)Al 1 0.53 2.70 0.036 10. LP ( 1)Cl 2 / 20. RY*( 2)Al 1 0.97 1.21 0.031 10. LP ( 1)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 0.69 0.78 0.021 10. LP ( 1)Cl 2 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 11. LP ( 2)Cl 2 / 19. RY*( 1)Al 1 3.26 0.83 0.047 11. LP ( 2)Cl 2 / 20. RY*( 2)Al 1 1.04 0.89 0.027 11. LP ( 2)Cl 2 / 32. RY*( 1)Cl 3 0.74 7.07 0.065 11. LP ( 2)Cl 2 / 37. RY*( 2)Br 4 0.62 16.35 0.092 11. LP ( 2)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 6.82 0.46 0.050 11. LP ( 2)Cl 2 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 12. LP ( 3)Cl 2 / 9. LP*( 1)Al 1 18.57 0.24 0.063 12. LP ( 3)Cl 2 / 21. RY*( 3)Al 1 1.78 0.76 0.034 12. LP ( 3)Cl 2 / 22. RY*( 4)Al 1 0.61 0.75 0.019 13. LP ( 1)Cl 3 / 20. RY*( 2)Al 1 0.97 1.21 0.031 13. LP ( 1)Cl 3 / 40. BD*( 1)Al 1 -Cl 2 0.69 0.78 0.021 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 14. LP ( 2)Cl 3 / 19. RY*( 1)Al 1 3.26 0.83 0.047 14. LP ( 2)Cl 3 / 20. RY*( 2)Al 1 1.04 0.89 0.027 14. LP ( 2)Cl 3 / 28. RY*( 1)Cl 2 0.74 7.07 0.065 14. LP ( 2)Cl 3 / 37. RY*( 2)Br 4 0.62 16.35 0.092 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Cl 2 6.82 0.46 0.050 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 15. LP ( 3)Cl 3 / 9. LP*( 1)Al 1 18.57 0.24 0.063 15. LP ( 3)Cl 3 / 21. RY*( 3)Al 1 1.78 0.76 0.034 15. LP ( 3)Cl 3 / 22. RY*( 4)Al 1 0.61 0.75 0.019 16. LP ( 1)Br 4 / 19. RY*( 1)Al 1 1.86 1.14 0.041 16. LP ( 1)Br 4 / 23. RY*( 5)Al 1 0.79 0.91 0.024 16. LP ( 1)Br 4 / 37. RY*( 2)Br 4 0.69 16.66 0.096 16. LP ( 1)Br 4 / 38. RY*( 3)Br 4 0.52 3.92 0.041 16. LP ( 1)Br 4 / 40. BD*( 1)Al 1 -Cl 2 0.72 0.77 0.021 16. LP ( 1)Br 4 / 41. BD*( 1)Al 1 -Cl 3 0.72 0.77 0.021 17. LP ( 2)Br 4 / 20. RY*( 2)Al 1 3.53 0.86 0.050 17. LP ( 2)Br 4 / 28. RY*( 1)Cl 2 0.80 7.04 0.068 17. LP ( 2)Br 4 / 32. RY*( 1)Cl 3 0.80 7.04 0.068 17. LP ( 2)Br 4 / 40. BD*( 1)Al 1 -Cl 2 6.32 0.44 0.047 17. LP ( 2)Br 4 / 41. BD*( 1)Al 1 -Cl 3 6.32 0.44 0.047 18. LP ( 3)Br 4 / 9. LP*( 1)Al 1 17.46 0.22 0.058 18. LP ( 3)Br 4 / 22. RY*( 4)Al 1 2.06 0.72 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97722 -0.60459 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.97722 -0.60459 40(g),42(g) 3. BD ( 1)Al 1 -Br 4 1.97136 -0.54331 40(g),41(g) 4. CR ( 1)Al 1 2.00000 -54.25491 5. CR ( 2)Al 1 1.99994 -6.11405 6. CR ( 3)Al 1 1.99986 -2.80121 9(g) 7. CR ( 4)Al 1 1.99996 -2.79421 8. CR ( 5)Al 1 1.99996 -2.79469 9. LP*( 1)Al 1 0.27123 -0.10120 10. LP ( 1)Cl 2 1.98433 -0.65962 20(v),42(v),41(v) 11. LP ( 2)Cl 2 1.93890 -0.34092 41(v),42(v),19(v),20(v) 32(r),37(r) 12. LP ( 3)Cl 2 1.90512 -0.34509 9(v),21(v),22(v) 13. LP ( 1)Cl 3 1.98433 -0.65962 20(v),42(v),40(v) 14. LP ( 2)Cl 3 1.93890 -0.34092 40(v),42(v),19(v),20(v) 28(r),37(r) 15. LP ( 3)Cl 3 1.90512 -0.34509 9(v),21(v),22(v) 16. LP ( 1)Br 4 1.98365 -0.65277 19(v),23(v),40(v),41(v) 37(g),38(g) 17. LP ( 2)Br 4 1.94006 -0.31559 40(v),41(v),20(v),28(r) 32(r) 18. LP ( 3)Br 4 1.90336 -0.32020 9(v),22(v) 19. RY*( 1)Al 1 0.02781 0.48477 20. RY*( 2)Al 1 0.02504 0.54668 21. RY*( 3)Al 1 0.00770 0.41518 22. RY*( 4)Al 1 0.00734 0.40383 23. RY*( 5)Al 1 0.00273 0.25933 24. RY*( 6)Al 1 0.00259 0.22211 25. RY*( 7)Al 1 0.00008 0.22811 26. RY*( 8)Al 1 0.00001 0.48481 27. RY*( 9)Al 1 0.00000 0.14170 28. RY*( 1)Cl 2 0.00025 6.72818 29. RY*( 2)Cl 2 0.00008 0.70565 30. RY*( 3)Cl 2 0.00003 0.98947 31. RY*( 4)Cl 2 0.00001 1.53483 32. RY*( 1)Cl 3 0.00025 6.72818 33. RY*( 2)Cl 3 0.00008 0.70565 34. RY*( 3)Cl 3 0.00003 0.98947 35. RY*( 4)Cl 3 0.00001 1.53483 36. RY*( 1)Br 4 0.00011 0.52170 37. RY*( 2)Br 4 0.00009 16.00576 38. RY*( 3)Br 4 0.00002 3.26634 39. RY*( 4)Br 4 0.00001 0.58448 40. BD*( 1)Al 1 -Cl 2 0.08379 0.12113 41. BD*( 1)Al 1 -Cl 3 0.08379 0.12113 42. BD*( 1)Al 1 -Br 4 0.07765 0.08916 ------------------------------- Total Lewis 81.40928 ( 99.2796%) Valence non-Lewis 0.51645 ( 0.6298%) Rydberg non-Lewis 0.07427 ( 0.0906%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- -0.0009 -0.0009 0.0007 1.3337 2.3401 4.2420 Low frequencies --- 119.7829 132.7164 182.6113 Diagonal vibrational polarizability: 31.8872139 23.1010618 29.3724490 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 -- 119.7829 132.7164 182.6113 Red. masses -- 37.6617 39.5133 28.4778 Frc consts -- 0.3184 0.4101 0.5595 IR Inten -- 5.6711 7.8078 39.5129 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.43 0.48 -0.24 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 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 310.2340 550.3764 604.1816 Red. masses -- 39.7241 29.6757 29.1648 Frc consts -- 2.2526 5.2963 6.2726 IR Inten -- 5.8361 177.9738 169.0701 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.37 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 4 35 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 822.668841506.060562328.72940 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) 0.10528 0.05751 0.03719 Rotational constants (GHZ): 2.19376 1.19832 0.77499 Zero-point vibrational energy 11363.9 (Joules/Mol) 2.71605 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.34 190.95 262.74 446.36 791.87 (Kelvin) 869.28 Zero-point correction= 0.004328 (Hartree/Particle) Thermal correction to Energy= 0.009875 Thermal correction to Enthalpy= 0.010819 Thermal correction to Gibbs Free Energy= -0.027252 Sum of electronic and zero-point Energies= -285.698673 Sum of electronic and thermal Energies= -285.693126 Sum of electronic and thermal Enthalpies= -285.692182 Sum of electronic and thermal Free Energies= -285.730253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.197 15.495 80.128 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.069 Vibrational 4.419 9.533 10.659 Vibration 1 0.609 1.933 3.104 Vibration 2 0.613 1.921 2.906 Vibration 3 0.630 1.863 2.302 Vibration 4 0.699 1.654 1.361 Vibration 5 0.906 1.139 0.543 Vibration 6 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.342785D+13 12.535022 28.862955 Total V=0 0.335657D+15 14.525896 33.447112 Vib (Bot) 0.123024D+00 -0.910010 -2.095376 Vib (Bot) 1 0.170615D+01 0.232018 0.534240 Vib (Bot) 2 0.153504D+01 0.186120 0.428558 Vib (Bot) 3 0.109888D+01 0.040952 0.094295 Vib (Bot) 4 0.609434D+00 -0.215073 -0.495224 Vib (Bot) 5 0.285034D+00 -0.545104 -1.255148 Vib (Bot) 6 0.246080D+00 -0.608923 -1.402097 Vib (V=0) 0.120466D+02 1.080864 2.488781 Vib (V=0) 1 0.227791D+01 0.357536 0.823257 Vib (V=0) 2 0.211442D+01 0.325191 0.748781 Vib (V=0) 3 0.170729D+01 0.232307 0.534907 Vib (V=0) 4 0.128830D+01 0.110016 0.253320 Vib (V=0) 5 0.107554D+01 0.031626 0.072821 Vib (V=0) 6 0.105728D+01 0.024188 0.055695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.304025D+06 5.482910 12.624866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000084395 2 17 0.000000000 0.000041187 -0.000018611 3 17 0.000000000 -0.000041187 -0.000018611 4 35 0.000000000 0.000000000 -0.000047173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084395 RMS 0.000033458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.02806 Y1 0.00000 0.25297 Z1 0.00000 0.00000 0.23034 X2 -0.00955 0.00000 0.00000 0.00326 Y2 0.00000 -0.12170 -0.06434 0.00000 0.12891 Z2 0.00000 -0.06525 -0.04944 0.00000 0.06878 X3 -0.00955 0.00000 0.00000 0.00324 0.00000 Y3 0.00000 -0.12170 0.06434 0.00000 -0.00737 Z3 0.00000 0.06525 -0.04944 0.00000 -0.00214 X4 -0.00896 0.00000 0.00000 0.00305 0.00000 Y4 0.00000 -0.00956 0.00000 0.00000 0.00016 Z4 0.00000 0.00000 -0.13146 0.00000 -0.00230 Z2 X3 Y3 Z3 X4 Z2 0.05139 X3 0.00000 0.00326 Y3 0.00214 0.00000 0.12891 Z3 0.00283 0.00000 -0.06878 0.05139 X4 0.00000 0.00305 0.00000 0.00000 0.00287 Y4 -0.00567 0.00000 0.00016 0.00567 0.00000 Z4 -0.00479 0.00000 0.00230 -0.00479 0.00000 Y4 Z4 Y4 0.00924 Z4 0.00000 0.14103 ITU= 0 Eigenvalues --- 0.02318 0.02680 0.03666 0.16616 0.36269 Eigenvalues --- 0.40227 Angle between quadratic step and forces= 47.30 degrees. ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.00D-28 for atom 4. TrRot= 0.000000 0.000000 0.000086 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.99532 0.00008 0.00000 0.00095 0.00104 -0.99429 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.42971 0.00004 0.00000 0.00121 0.00121 -3.42850 Z2 -3.00182 -0.00002 0.00000 -0.00091 -0.00083 -3.00264 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.42971 -0.00004 0.00000 -0.00121 -0.00121 3.42850 Z3 -3.00182 -0.00002 0.00000 -0.00091 -0.00083 -3.00264 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.28574 -0.00005 0.00000 0.00053 0.00061 3.28636 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-9.424037D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|Gen|Al1Br1Cl2|JC8717|02 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=grid=ultrafine pseudo=read||MONOMER FREQ 1||0,1|Al,0.,0.,-0. 526702|Cl,0.,-1.814922,-1.588493|Cl,0.,1.814922,-1.588493|Br,0.,0.,1.7 3874||Version=EM64W-G09RevD.01|State=1-A1|HF=-285.7030011|RMSD=9.363e- 009|RMSF=3.346e-005|ZeroPoint=0.0043283|Thermal=0.0098753|Dipole=0.,0. ,0.1385117|DipoleDeriv=0.9464541,0.,0.,0.,1.9302549,0.,0.,0.,2.0909594 ,-0.3332253,0.,0.,0.,-0.7986876,-0.2609244,0.,-0.2392526,-0.5988075,-0 .3332253,0.,0.,0.,-0.7986876,0.2609244,0.,0.2392526,-0.5988075,-0.2800 036,0.,0.,0.,-0.3328798,0.,0.,0.,-0.8933443|Polar=26.945496,0.,50.6332 449,0.,0.,60.3569416|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02805655 ,0.,0.25297206,0.,0.,0.23034339,-0.00954858,0.,0.,0.00326358,0.,-0.121 70373,-0.06434113,0.,0.12891259,0.,-0.06524777,-0.04944227,0.,0.068776 00,0.05139455,-0.00954858,0.,0.,0.00323977,0.,0.,0.00326358,0.,-0.1217 0373,0.06434113,0.,-0.00737030,0.00213742,0.,0.12891259,0.,0.06524777, -0.04944227,0.,-0.00213742,0.00283382,0.,-0.06877600,0.05139455,-0.008 95938,0.,0.,0.00304523,0.,0.,0.00304523,0.,0.,0.00286892,0.,-0.0095645 9,0.,0.,0.00016144,-0.00566564,0.,0.00016144,0.00566564,0.,0.00924170, 0.,0.,-0.13145885,0.,-0.00229745,-0.00478610,0.,0.00229745,-0.00478610 ,0.,0.,0.14103104||0.,0.,-0.00008440,0.,-0.00004119,0.00001861,0.,0.00 004119,0.00001861,0.,0.,0.00004717|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 16:39:17 2019.