Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8536. 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. 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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 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd3717\Desktop\hunt_comp_lab\yd3717_alcl2br_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput 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=-5,140=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; ------------ AlCl2Br freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53451 Cl 0. 1.80765 -1.58162 Cl 0. -1.80765 -1.58162 Br 0. 0. 1.73496 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 -0.534507 2 17 0 0.000000 1.807650 -1.581620 3 17 0 0.000000 -1.807650 -1.581620 4 35 0 0.000000 0.000000 1.734962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089029 0.000000 3 Cl 2.089029 3.615300 0.000000 4 Br 2.269469 3.777210 3.777210 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 -0.534507 2 17 0 0.000000 1.807650 -1.581620 3 17 0 0.000000 -1.807650 -1.581620 4 35 0 0.000000 0.000000 1.734962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2114500 1.2049827 0.7799829 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 No pseudopotential on this center. 3 17 No pseudopotential on this center. 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+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 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8273510661 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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (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) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19013679 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. 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=2799180. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.22D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 5.01D-06 7.21D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.08D-08 3.41D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.09D-11 1.44D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.54D-14 5.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.22 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53977-101.53976 -56.14797 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23331 -7.23328 -7.22900 -7.22898 -7.22816 Alpha occ. eigenvalues -- -7.22815 -4.23873 -2.79426 -2.79030 -2.78982 Alpha occ. eigenvalues -- -0.84467 -0.83293 -0.78136 -0.46804 -0.40755 Alpha occ. eigenvalues -- -0.39281 -0.36949 -0.35310 -0.35099 -0.34723 Alpha occ. eigenvalues -- -0.32710 -0.31729 Alpha virt. eigenvalues -- -0.07144 -0.05948 0.04773 0.05092 0.08901 Alpha virt. eigenvalues -- 0.14391 0.16492 0.17409 0.33293 0.33746 Alpha virt. eigenvalues -- 0.36290 0.37748 0.37982 0.45478 0.45953 Alpha virt. eigenvalues -- 0.46162 0.48494 0.53246 0.55040 0.56069 Alpha virt. eigenvalues -- 0.59621 0.61687 0.62013 0.65794 0.84731 Alpha virt. eigenvalues -- 0.84890 0.84922 0.85564 0.89709 0.91340 Alpha virt. eigenvalues -- 0.95079 0.99839 1.19901 1.27347 19.06126 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53977-101.53976 -56.14797 -9.47372 -9.47370 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00005 0.01094 0.00000 0.00030 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00028 -0.00409 0.00000 0.00129 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00165 0.00000 9 3PZ 0.00000 0.00025 0.00041 0.00000 -0.00118 10 4S 0.00000 -0.00164 0.00063 0.00000 0.00916 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00139 0.00000 0.00000 0.00769 0.00000 13 4PZ 0.00000 0.00081 0.00022 0.00000 -0.00449 14 5D 0 0.00000 -0.00007 -0.00006 0.00000 0.00039 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00005 0.00000 0.00000 0.00037 0.00000 17 5D+2 0.00000 0.00007 0.00047 0.00000 -0.00026 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 23 2PZ 0.00004 0.00002 -0.00003 0.00126 0.00136 24 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 27 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 28 4S 0.00291 0.00294 0.00104 -0.01699 -0.01715 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 31 4PZ 0.00048 0.00013 0.00033 -0.00259 -0.00071 32 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00003 -0.00022 -0.00001 -0.00002 35 5D+2 -0.00001 -0.00004 -0.00020 -0.00008 0.00009 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 41 2PZ -0.00004 0.00002 -0.00003 -0.00126 0.00136 42 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 45 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 46 4S -0.00291 0.00294 0.00104 0.01699 -0.01715 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 49 4PZ -0.00048 0.00013 0.00033 0.00259 -0.00071 50 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00003 0.00022 -0.00001 0.00002 53 5D+2 0.00001 -0.00004 -0.00020 0.00008 0.00009 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00019 0.00000 0.00001 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 59 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 62 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23331 -7.23328 -7.22900 -7.22898 -7.22816 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00060 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY 0.00162 0.00000 0.00000 0.00000 0.00033 9 3PZ 0.00000 -0.00073 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00173 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 12 4PY -0.00024 0.00000 0.00000 0.00000 0.00303 13 4PZ 0.00000 0.00021 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00053 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 16 5D-1 -0.00259 0.00000 0.00000 0.00000 -0.00030 17 5D+2 0.00000 -0.00185 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 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59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.17628 57 3PX 0.00000 0.56807 58 3PY 0.00000 0.00000 0.59553 59 3PZ 0.00000 0.00000 0.00000 0.46831 60 4PX 0.00000 0.36441 0.00000 0.00000 0.50696 61 4PY 0.00000 0.00000 0.37139 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22612 0.00000 61 62 61 4PY 0.50193 62 4PZ 0.00000 0.23893 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99576 3 2PX 1.98685 4 2PY 1.98837 5 2PZ 1.98820 6 3S 0.84392 7 3PX 0.22828 8 3PY 0.49762 9 3PZ 0.51006 10 4S -0.00860 11 4PX 0.08108 12 4PY 0.03930 13 4PZ 0.00680 14 5D 0 0.08393 15 5D+1 0.03479 16 5D-1 0.10241 17 5D+2 0.04326 18 5D-2 0.04008 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99156 22 2PY 1.99041 23 2PZ 1.99133 24 3S 1.41134 25 3PX 1.24241 26 3PY 1.15706 27 3PZ 1.23646 28 4S 0.52024 29 4PX 0.64116 30 4PY 0.43579 31 4PZ 0.56524 32 5D 0 0.00134 33 5D+1 0.00057 34 5D-1 0.00458 35 5D+2 0.00329 36 5D-2 0.00165 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99156 40 2PY 1.99041 41 2PZ 1.99133 42 3S 1.41134 43 3PX 1.24241 44 3PY 1.15706 45 3PZ 1.23646 46 4S 0.52024 47 4PX 0.64116 48 4PY 0.43579 49 4PZ 0.56524 50 5D 0 0.00134 51 5D+1 0.00057 52 5D-1 0.00458 53 5D+2 0.00329 54 5D-2 0.00165 55 4 Br 1S 0.48112 56 2S 1.47759 57 3PX 0.95316 58 3PY 0.98707 59 3PZ 0.82227 60 4PX 0.92107 61 4PY 0.91343 62 4PZ 0.60041 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271502 0.385475 0.385475 0.419364 2 Cl 0.385475 16.844502 -0.019546 -0.019397 3 Cl 0.385475 -0.019546 16.844502 -0.019397 4 Br 0.419364 -0.019397 -0.019397 6.775546 Mulliken charges: 1 1 Al 0.538184 2 Cl -0.191034 3 Cl -0.191034 4 Br -0.156117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538184 2 Cl -0.191034 3 Cl -0.191034 4 Br -0.156117 APT charges: 1 1 Al 1.647431 2 Cl -0.570084 3 Cl -0.570084 4 Br -0.507263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647431 2 Cl -0.570084 3 Cl -0.570084 4 Br -0.507263 Electronic spatial extent (au): = 910.2907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1075 Tot= 0.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5844 YY= -56.7532 ZZ= -56.8395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8079 YY= -2.3608 ZZ= -2.4471 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1823 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3264 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2429 YYYY= -563.8852 ZZZZ= -740.0229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5734 XXZZ= -135.6410 YYZZ= -220.9061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088273510661D+02 E-N=-3.210416099182D+03 KE= 1.164927543811D+03 Symmetry A1 KE= 6.168573449528D+02 Symmetry A2 KE= 4.563151145104D+01 Symmetry B1 KE= 6.619362019042D+01 Symmetry B2 KE= 4.362450672167D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539765 137.061504 2 (A1)--O -101.539760 137.062122 3 (A1)--O -56.147972 79.224140 4 (B2)--O -9.473721 21.707937 5 (A1)--O -9.473703 21.709794 6 (B2)--O -7.233307 20.533710 7 (A1)--O -7.233283 20.537541 8 (B1)--O -7.228997 20.546171 9 (A2)--O -7.228981 20.548957 10 (B2)--O -7.228157 20.546722 11 (A1)--O -7.228152 20.547640 12 (A1)--O -4.238730 10.838669 13 (B1)--O -2.794264 9.821806 14 (A1)--O -2.790298 9.803764 15 (B2)--O -2.789817 9.802847 16 (A1)--O -0.844670 2.956592 17 (B2)--O -0.832934 3.127479 18 (A1)--O -0.781360 0.542565 19 (A1)--O -0.468045 1.897621 20 (B2)--O -0.407555 2.267121 21 (A1)--O -0.392809 1.348505 22 (B1)--O -0.369489 1.946968 23 (A1)--O -0.353096 1.959719 24 (A2)--O -0.350991 2.266798 25 (B2)--O -0.347234 2.050651 26 (B1)--O -0.327097 0.781866 27 (B2)--O -0.317290 1.024561 28 (A1)--V -0.071437 1.581723 29 (B1)--V -0.059479 1.180608 30 (B2)--V 0.047728 0.954062 31 (A1)--V 0.050918 0.994479 32 (A1)--V 0.089006 1.065521 33 (B1)--V 0.143910 0.918511 34 (A1)--V 0.164924 1.487101 35 (B2)--V 0.174086 1.648927 36 (B2)--V 0.332934 1.697254 37 (A1)--V 0.337462 1.770395 38 (A2)--V 0.362900 1.711904 39 (A1)--V 0.377477 1.224055 40 (B1)--V 0.379823 1.415005 41 (A2)--V 0.454783 2.384699 42 (A1)--V 0.459528 2.402005 43 (B2)--V 0.461625 2.146831 44 (B1)--V 0.484943 2.113537 45 (B2)--V 0.532465 2.126149 46 (A1)--V 0.550402 2.269467 47 (B1)--V 0.560688 1.676996 48 (A1)--V 0.596212 2.491056 49 (A1)--V 0.616871 2.280684 50 (B2)--V 0.620127 2.554599 51 (B2)--V 0.657936 2.888453 52 (A2)--V 0.847307 2.625327 53 (B2)--V 0.848899 2.628387 54 (B1)--V 0.849223 2.628962 55 (A1)--V 0.855643 2.627316 56 (B2)--V 0.897093 2.750835 57 (B1)--V 0.913401 2.679101 58 (A2)--V 0.950792 2.635564 59 (A1)--V 0.998389 2.738210 60 (A1)--V 1.199011 3.074757 61 (B2)--V 1.273471 3.216793 62 (A1)--V 19.061258 4.346052 Total kinetic energy from orbitals= 1.164927543811D+03 Exact polarizability: 32.506 0.000 55.385 0.000 0.000 65.777 Approx polarizability: 42.122 0.000 74.809 0.000 0.000 91.785 ******************************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: AlCl2Br freq Storage needed: 11864 in NPA, 15596 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 -55.20148 2 Al 1 S Cor( 2S) 1.99990 -5.15050 3 Al 1 S Val( 3S) 0.63039 -0.21521 4 Al 1 S Ryd( 4S) 0.00018 0.11136 5 Al 1 px Cor( 2p) 1.99986 -2.79339 6 Al 1 px Val( 3p) 0.25632 -0.08588 7 Al 1 px Ryd( 4p) 0.00057 0.13804 8 Al 1 py Cor( 2p) 1.99996 -2.78575 9 Al 1 py Val( 3p) 0.31425 -0.00095 10 Al 1 py Ryd( 4p) 0.00456 0.15889 11 Al 1 pz Cor( 2p) 1.99996 -2.78671 12 Al 1 pz Val( 3p) 0.33847 0.03240 13 Al 1 pz Ryd( 4p) 0.00613 0.20770 14 Al 1 dxy Ryd( 3d) 0.00799 0.45692 15 Al 1 dxz Ryd( 3d) 0.00718 0.42664 16 Al 1 dyz Ryd( 3d) 0.01645 0.64341 17 Al 1 dx2y2 Ryd( 3d) 0.00661 0.58567 18 Al 1 dz2 Ryd( 3d) 0.01567 0.55130 19 Cl 2 S Cor( 1S) 2.00000 -100.82524 20 Cl 2 S Cor( 2S) 1.99979 -9.86653 21 Cl 2 S Val( 3S) 1.90380 -1.08130 22 Cl 2 S Ryd( 4S) 0.00040 0.61286 23 Cl 2 px Cor( 2p) 1.99999 -7.22528 24 Cl 2 px Val( 3p) 1.90944 -0.34642 25 Cl 2 px Ryd( 4p) 0.00051 0.47712 26 Cl 2 py Cor( 2p) 1.99995 -7.22788 27 Cl 2 py Val( 3p) 1.78241 -0.36672 28 Cl 2 py Ryd( 4p) 0.00113 0.48883 29 Cl 2 pz Cor( 2p) 1.99998 -7.22562 30 Cl 2 pz Val( 3p) 1.88743 -0.35118 31 Cl 2 pz Ryd( 4p) 0.00055 0.50608 32 Cl 2 dxy Ryd( 3d) 0.00126 0.85928 33 Cl 2 dxz Ryd( 3d) 0.00043 0.85204 34 Cl 2 dyz Ryd( 3d) 0.00330 0.94262 35 Cl 2 dx2y2 Ryd( 3d) 0.00232 0.91747 36 Cl 2 dz2 Ryd( 3d) 0.00101 0.86308 37 Cl 3 S Cor( 1S) 2.00000 -100.82524 38 Cl 3 S Cor( 2S) 1.99979 -9.86653 39 Cl 3 S Val( 3S) 1.90380 -1.08130 40 Cl 3 S Ryd( 4S) 0.00040 0.61286 41 Cl 3 px Cor( 2p) 1.99999 -7.22528 42 Cl 3 px Val( 3p) 1.90944 -0.34642 43 Cl 3 px Ryd( 4p) 0.00051 0.47712 44 Cl 3 py Cor( 2p) 1.99995 -7.22788 45 Cl 3 py Val( 3p) 1.78241 -0.36672 46 Cl 3 py Ryd( 4p) 0.00113 0.48883 47 Cl 3 pz Cor( 2p) 1.99998 -7.22562 48 Cl 3 pz Val( 3p) 1.88743 -0.35118 49 Cl 3 pz Ryd( 4p) 0.00055 0.50608 50 Cl 3 dxy Ryd( 3d) 0.00126 0.85928 51 Cl 3 dxz Ryd( 3d) 0.00043 0.85204 52 Cl 3 dyz Ryd( 3d) 0.00330 0.94262 53 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91747 54 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 55 Br 4 S Val( 4S) 1.91212 -0.72336 56 Br 4 S Ryd( 5S) 0.00006 18.78385 57 Br 4 px Val( 4p) 1.90448 -0.31533 58 Br 4 px Ryd( 5p) 0.00032 0.52801 59 Br 4 py Val( 4p) 1.94311 -0.31236 60 Br 4 py Ryd( 5p) 0.00016 0.55796 61 Br 4 pz Val( 4p) 1.64670 -0.33113 62 Br 4 pz Ryd( 5p) 0.00117 0.57230 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.39554 9.99969 1.53944 0.06533 11.60446 Cl 2 -0.49371 9.99971 7.48309 0.01091 17.49371 Cl 3 -0.49371 9.99971 7.48309 0.01091 17.49371 Br 4 -0.40812 28.00000 7.40641 0.00171 35.40812 ======================================================================= * Total * 0.00000 57.99911 23.91203 0.08886 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91203 ( 99.6335% of 24) Natural Minimal Basis 81.91114 ( 99.8916% of 82) Natural Rydberg Basis 0.08886 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Cl 2 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Br 4 [core]4S( 1.91)4p( 5.49) 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 81.45263 0.54737 15 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.997% of 30) Valence Lewis 23.45353 ( 97.723% of 24) ================== ============================ Total Lewis 81.45263 ( 99.332% of 82) ----------------------------------------------------- Valence non-Lewis 0.47935 ( 0.585% of 82) Rydberg non-Lewis 0.06802 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54737 ( 0.668% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98041) BD ( 1)Al 1 -Cl 2 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 82.67%) 0.9092*Cl 2 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4955 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4383 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 2. (1.98041) BD ( 1)Al 1 -Cl 3 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 82.67%) 0.9092*Cl 3 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4955 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4383 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 3. (1.97420) BD ( 1)Al 1 -Br 4 ( 20.96%) 0.4579*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1617 ( 79.04%) 0.8890*Br 4 s( 17.68%)p 4.66( 82.32%) -0.4205 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 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. (1.99990) 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. (2.00000) CR ( 1)Cl 2 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 10. (1.99979) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 13. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 14. (2.00000) CR ( 1)Cl 3 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 15. (1.99979) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 18. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 19. (0.25681) 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 0.9990 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 20. (1.98706) LP ( 1)Cl 2 s( 75.41%)p 0.33( 24.57%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 0.0001 0.4321 -0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 0.0089 0.0083 0.0014 21. (1.94437) LP ( 2)Cl 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5016 -0.0050 0.0000 -0.8646 -0.0089 0.0000 0.0000 0.0134 -0.0120 -0.0207 22. (1.91148) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0148 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.41%)p 0.33( 24.57%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 -0.0001 -0.4321 0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 -0.0089 0.0083 0.0014 24. (1.94437) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 0.5016 0.0050 0.0000 -0.8646 -0.0089 0.0000 0.0000 -0.0134 -0.0120 -0.0207 25. (1.91148) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0148 0.0000 0.0000 0.0000 26. (1.98468) LP ( 1)Br 4 s( 82.31%)p 0.21( 17.69%) 0.9073 0.0013 0.0000 0.0000 0.0000 0.0000 0.4206 0.0017 27. (1.94325) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 28. (1.90475) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 29. (0.02344) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.71%) 0.0000 0.0000 0.0030 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2104 0.3855 0.0000 0.0000 0.0000 -0.4498 -0.7776 30. (0.02166) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.82%)d 4.31( 81.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1989 0.3856 0.0000 0.0000 0.0000 0.0000 0.0000 0.9010 0.0000 0.0000 31. (0.00799) 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 32. (0.00725) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 33. (0.00342) RY*( 5)Al 1 s( 0.56%)p99.99( 84.23%)d26.93( 15.21%) 0.0000 0.0000 0.0019 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1900 0.3405 34. (0.00222) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.86%)d 0.18( 15.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3892 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.72%)p 0.00( 0.43%)d 0.05( 4.85%) 36. (0.00004) RY*( 8)Al 1 s( 5.19%)p 0.01( 0.04%)d18.27( 94.77%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 38. (0.00044) RY*( 1)Cl 2 s( 72.33%)p 0.29( 21.19%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 -0.1750 -0.0827 -0.1651 39. (0.00016) RY*( 2)Cl 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2754 -0.1959 0.0000 0.0000 0.0000 40. (0.00015) RY*( 3)Cl 2 s( 0.04%)p45.43( 1.75%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0196 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.1251 0.0000 -0.0233 -0.0335 0.0000 0.0000 -0.5452 0.3849 0.7327 41. (0.00006) RY*( 4)Cl 2 s( 0.33%)p73.36( 24.31%)d99.99( 75.36%) 42. (0.00004) RY*( 5)Cl 2 s( 0.20%)p99.99( 97.60%)d10.77( 2.20%) 43. (0.00001) RY*( 6)Cl 2 s( 0.00%)p 1.00( 3.55%)d27.20( 96.45%) 44. (0.00001) RY*( 7)Cl 2 s( 22.16%)p 1.23( 27.21%)d 2.28( 50.63%) 45. (0.00001) RY*( 8)Cl 2 s( 4.96%)p 5.71( 28.29%)d13.46( 66.76%) 46. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 47. (0.00044) RY*( 1)Cl 3 s( 72.33%)p 0.29( 21.19%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 0.1750 -0.0827 -0.1651 48. (0.00016) RY*( 2)Cl 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2754 -0.1959 0.0000 0.0000 0.0000 49. (0.00015) RY*( 3)Cl 3 s( 0.04%)p45.43( 1.75%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0196 0.0000 0.0000 0.0000 0.0000 0.0120 0.1251 0.0000 -0.0233 -0.0335 0.0000 0.0000 0.5452 0.3849 0.7327 50. (0.00006) RY*( 4)Cl 3 s( 0.33%)p73.36( 24.31%)d99.99( 75.36%) 51. (0.00004) RY*( 5)Cl 3 s( 0.20%)p99.99( 97.60%)d10.77( 2.20%) 52. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.20( 96.45%) 53. (0.00001) RY*( 7)Cl 3 s( 22.16%)p 1.23( 27.21%)d 2.28( 50.63%) 54. (0.00001) RY*( 8)Cl 3 s( 4.96%)p 5.71( 28.29%)d13.46( 66.76%) 55. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 56. (0.00008) RY*( 1)Br 4 s( 36.82%)p 1.72( 63.18%) 57. (0.00005) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 59. (0.00001) RY*( 4)Br 4 s( 63.19%)p 0.58( 36.81%) 60. (0.07556) BD*( 1)Al 1 -Cl 2 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 17.33%) -0.4163*Cl 2 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 -0.4955 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4383 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 61. (0.07556) BD*( 1)Al 1 -Cl 3 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 17.33%) -0.4163*Cl 3 s( 24.55%)p 3.06( 75.16%)d 0.01( 0.28%) 0.0000 0.0000 0.4955 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4383 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 62. (0.07141) BD*( 1)Al 1 -Br 4 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1617 ( 20.96%) -0.4579*Br 4 s( 17.68%)p 4.66( 82.32%) -0.4205 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 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 ======================================================================================== 19. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2)Cl 2 -- -- 149.9 270.0 -- -- -- -- 22. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 90.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 28. 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 / 30. RY*( 2)Al 1 0.73 1.22 0.027 1. BD ( 1)Al 1 -Cl 2 / 61. BD*( 1)Al 1 -Cl 3 1.84 0.81 0.035 1. BD ( 1)Al 1 -Cl 2 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 30. RY*( 2)Al 1 0.73 1.22 0.027 2. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Cl 2 1.84 0.81 0.035 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 3. BD ( 1)Al 1 -Br 4 / 60. BD*( 1)Al 1 -Cl 2 3.28 0.66 0.042 3. BD ( 1)Al 1 -Br 4 / 61. BD*( 1)Al 1 -Cl 3 3.28 0.66 0.042 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 2 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 2 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 19. LP*( 1)Al 1 / 37. RY*( 9)Al 1 0.59 0.23 0.029 20. LP ( 1)Cl 2 / 29. RY*( 1)Al 1 0.52 1.44 0.025 20. LP ( 1)Cl 2 / 30. RY*( 2)Al 1 1.07 1.44 0.035 20. LP ( 1)Cl 2 / 34. RY*( 6)Al 1 0.71 1.11 0.025 20. LP ( 1)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 0.77 1.03 0.026 20. LP ( 1)Cl 2 / 62. BD*( 1)Al 1 -Br 4 0.88 1.00 0.027 21. LP ( 2)Cl 2 / 29. RY*( 1)Al 1 2.78 0.87 0.044 21. LP ( 2)Cl 2 / 30. RY*( 2)Al 1 0.56 0.87 0.020 21. LP ( 2)Cl 2 / 56. RY*( 1)Br 4 0.63 8.73 0.067 21. LP ( 2)Cl 2 / 59. RY*( 4)Br 4 0.61 11.31 0.075 21. LP ( 2)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 21. LP ( 2)Cl 2 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 22. LP ( 3)Cl 2 / 19. LP*( 1)Al 1 17.90 0.26 0.063 22. LP ( 3)Cl 2 / 31. RY*( 3)Al 1 1.97 0.80 0.036 22. LP ( 3)Cl 2 / 32. RY*( 4)Al 1 0.77 0.77 0.022 23. LP ( 1)Cl 3 / 29. RY*( 1)Al 1 0.52 1.44 0.025 23. LP ( 1)Cl 3 / 30. RY*( 2)Al 1 1.07 1.44 0.035 23. LP ( 1)Cl 3 / 34. RY*( 6)Al 1 0.71 1.11 0.025 23. LP ( 1)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 0.77 1.03 0.026 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Br 4 0.88 1.00 0.027 24. LP ( 2)Cl 3 / 29. RY*( 1)Al 1 2.78 0.87 0.044 24. LP ( 2)Cl 3 / 30. RY*( 2)Al 1 0.56 0.87 0.020 24. LP ( 2)Cl 3 / 56. RY*( 1)Br 4 0.63 8.73 0.067 24. LP ( 2)Cl 3 / 59. RY*( 4)Br 4 0.61 11.31 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 5.58 0.46 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 25. LP ( 3)Cl 3 / 19. LP*( 1)Al 1 17.90 0.26 0.063 25. LP ( 3)Cl 3 / 31. RY*( 3)Al 1 1.97 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.77 0.77 0.022 26. LP ( 1)Br 4 / 29. RY*( 1)Al 1 1.23 1.18 0.034 26. LP ( 1)Br 4 / 33. RY*( 5)Al 1 1.04 0.89 0.027 26. LP ( 1)Br 4 / 56. RY*( 1)Br 4 0.61 9.04 0.066 26. LP ( 1)Br 4 / 59. RY*( 4)Br 4 0.62 11.61 0.076 26. LP ( 1)Br 4 / 60. BD*( 1)Al 1 -Cl 2 0.63 0.77 0.020 26. LP ( 1)Br 4 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 27. LP ( 2)Br 4 / 30. RY*( 2)Al 1 1.67 0.84 0.034 27. LP ( 2)Br 4 / 60. BD*( 1)Al 1 -Cl 2 5.01 0.43 0.042 27. LP ( 2)Br 4 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 28. LP ( 3)Br 4 / 19. LP*( 1)Al 1 17.05 0.23 0.058 28. LP ( 3)Br 4 / 32. RY*( 4)Al 1 1.81 0.74 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.98041 -0.68564 61(g),62(g),30(g) 2. BD ( 1)Al 1 -Cl 3 1.98041 -0.68564 60(g),62(g),30(g) 3. BD ( 1)Al 1 -Br 4 1.97420 -0.53711 60(g),61(g) 4. CR ( 1)Al 1 2.00000 -55.20148 5. CR ( 2)Al 1 1.99990 -5.15050 6. CR ( 3)Al 1 1.99986 -2.79339 19(g) 7. CR ( 4)Al 1 1.99996 -2.78575 8. CR ( 5)Al 1 1.99996 -2.78671 9. CR ( 1)Cl 2 2.00000 -100.82527 10. CR ( 2)Cl 2 1.99979 -9.86738 30(v),34(v) 11. CR ( 3)Cl 2 1.99999 -7.22525 12. CR ( 4)Cl 2 1.99995 -7.22787 13. CR ( 5)Cl 2 1.99998 -7.22562 14. CR ( 1)Cl 3 2.00000 -100.82527 15. CR ( 2)Cl 3 1.99979 -9.86738 30(v),34(v) 16. CR ( 3)Cl 3 1.99999 -7.22525 17. CR ( 4)Cl 3 1.99995 -7.22787 18. CR ( 5)Cl 3 1.99998 -7.22562 19. LP*( 1)Al 1 0.25681 -0.08895 37(g) 20. LP ( 1)Cl 2 1.98706 -0.90785 30(v),62(v),61(v),34(v) 29(v) 21. LP ( 2)Cl 2 1.94437 -0.34329 62(v),61(v),29(v),56(r) 59(r),30(v) 22. LP ( 3)Cl 2 1.91148 -0.34667 19(v),31(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90785 30(v),62(v),60(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94437 -0.34329 62(v),60(v),29(v),56(r) 59(r),30(v) 25. LP ( 3)Cl 3 1.91148 -0.34667 19(v),31(v),32(v) 26. LP ( 1)Br 4 1.98468 -0.64810 29(v),33(v),60(v),61(v) 59(g),56(g) 27. LP ( 2)Br 4 1.94325 -0.31245 60(v),61(v),30(v) 28. LP ( 3)Br 4 1.90475 -0.31548 19(v),32(v) 29. RY*( 1)Al 1 0.02344 0.52729 30. RY*( 2)Al 1 0.02166 0.53151 31. RY*( 3)Al 1 0.00799 0.45692 32. RY*( 4)Al 1 0.00725 0.42455 33. RY*( 5)Al 1 0.00342 0.24159 34. RY*( 6)Al 1 0.00222 0.20629 35. RY*( 7)Al 1 0.00010 0.12279 36. RY*( 8)Al 1 0.00004 0.52559 37. RY*( 9)Al 1 0.00001 0.14320 38. RY*( 1)Cl 2 0.00044 0.75903 39. RY*( 2)Cl 2 0.00016 0.49248 40. RY*( 3)Cl 2 0.00015 0.85616 41. RY*( 4)Cl 2 0.00006 0.74869 42. RY*( 5)Cl 2 0.00004 0.52765 43. RY*( 6)Cl 2 0.00001 0.84573 44. RY*( 7)Cl 2 0.00001 0.68921 45. RY*( 8)Cl 2 0.00001 0.74765 46. RY*( 9)Cl 2 0.00000 0.85044 47. RY*( 1)Cl 3 0.00044 0.75903 48. RY*( 2)Cl 3 0.00016 0.49248 49. RY*( 3)Cl 3 0.00015 0.85616 50. RY*( 4)Cl 3 0.00006 0.74869 51. RY*( 5)Cl 3 0.00004 0.52765 52. RY*( 6)Cl 3 0.00001 0.84573 53. RY*( 7)Cl 3 0.00001 0.68921 54. RY*( 8)Cl 3 0.00001 0.74765 55. RY*( 9)Cl 3 0.00000 0.85044 56. RY*( 1)Br 4 0.00008 8.38998 57. RY*( 2)Br 4 0.00005 0.52816 58. RY*( 3)Br 4 0.00001 0.55804 59. RY*( 4)Br 4 0.00001 10.96566 60. BD*( 1)Al 1 -Cl 2 0.07556 0.11995 61. BD*( 1)Al 1 -Cl 3 0.07556 0.11995 62. BD*( 1)Al 1 -Br 4 0.07141 0.09289 ------------------------------- Total Lewis 81.45263 ( 99.3325%) Valence non-Lewis 0.47935 ( 0.5846%) Rydberg non-Lewis 0.06802 ( 0.0829%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. 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 --- 0.0045 0.0048 0.0053 1.3569 3.6367 4.2604 Low frequencies --- 120.5042 133.9178 185.8950 Diagonal vibrational polarizability: 25.8387452 23.2148311 26.6885746 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 -- 120.5040 133.9178 185.8949 Red. masses -- 37.6456 39.5756 28.4745 Frc consts -- 0.3221 0.4182 0.5798 IR Inten -- 5.3432 6.3512 33.1798 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 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 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 -- 313.3025 551.8088 613.0086 Red. masses -- 39.6046 29.7075 29.1684 Frc consts -- 2.2905 5.3296 6.4580 IR Inten -- 6.5293 173.8854 185.8941 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 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 -- 816.089531497.732012313.82154 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) 0.10613 0.05783 0.03743 Rotational constants (GHZ): 2.21145 1.20498 0.77998 Zero-point vibrational energy 11474.8 (Joules/Mol) 2.74254 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.38 192.68 267.46 450.77 793.93 (Kelvin) 881.98 Zero-point correction= 0.004371 (Hartree/Particle) Thermal correction to Energy= 0.009899 Thermal correction to Enthalpy= 0.010844 Thermal correction to Gibbs Free Energy= -0.027173 Sum of electronic and zero-point Energies= -1176.185766 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179293 Sum of electronic and thermal Free Energies= -1176.217310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.212 15.461 80.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.434 9.499 10.563 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.919 2.889 Vibration 3 0.632 1.859 2.268 Vibration 4 0.701 1.648 1.345 Vibration 5 0.907 1.136 0.540 Vibration 6 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.315243D+13 12.498645 28.779193 Total V=0 0.322805D+15 14.508940 33.408070 Vib (Bot) 0.114276D+00 -0.942045 -2.169139 Vib (Bot) 1 0.169566D+01 0.229338 0.528071 Vib (Bot) 2 0.152080D+01 0.182072 0.419237 Vib (Bot) 3 0.107822D+01 0.032709 0.075314 Vib (Bot) 4 0.602386D+00 -0.220125 -0.506856 Vib (Bot) 5 0.283903D+00 -0.546831 -1.259124 Vib (Bot) 6 0.240321D+00 -0.619209 -1.425781 Vib (V=0) 0.117017D+02 1.068250 2.459737 Vib (V=0) 1 0.226784D+01 0.355612 0.818828 Vib (V=0) 2 0.210089D+01 0.322402 0.742359 Vib (V=0) 3 0.168851D+01 0.227505 0.523849 Vib (V=0) 4 0.128286D+01 0.108179 0.249092 Vib (V=0) 5 0.107498D+01 0.031400 0.072301 Vib (V=0) 6 0.105476D+01 0.023152 0.053309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.301001D+06 5.478567 12.614867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000081401 2 17 0.000000000 -0.000019464 0.000070943 3 17 0.000000000 0.000019464 0.000070943 4 35 0.000000000 0.000000000 -0.000060485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081401 RMS 0.000041941 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 0.02904 Y1 0.00000 0.26020 Z1 0.00000 0.00000 0.22877 X2 -0.00995 0.00000 0.00000 0.00342 Y2 0.00000 -0.12547 0.06649 0.00000 0.13427 Z2 0.00000 0.06705 -0.05003 0.00000 -0.07105 X3 -0.00995 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12547 -0.06649 0.00000 -0.00876 Z3 0.00000 -0.06705 -0.05003 0.00000 0.00184 X4 -0.00915 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00927 0.00000 0.00000 -0.00003 Z4 0.00000 0.00000 -0.12872 0.00000 0.00272 Z2 X3 Y3 Z3 X4 Z2 0.05248 X3 0.00000 0.00342 Y3 -0.00184 0.00000 0.13427 Z3 0.00284 0.00000 0.07105 0.05248 X4 0.00000 0.00312 0.00000 0.00000 0.00291 Y4 0.00585 0.00000 -0.00003 -0.00585 0.00000 Z4 -0.00529 0.00000 -0.00272 -0.00529 0.00000 Y4 Z4 Y4 0.00933 Z4 0.00000 0.13930 ITU= 0 Eigenvalues --- 0.02258 0.02711 0.03825 0.16753 0.36867 Eigenvalues --- 0.41992 Angle between quadratic step and forces= 42.87 degrees. ClnCor: largest displacement from symmetrization is 6.43D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.51D-29 for atom 4. TrRot= 0.000000 0.000000 0.000209 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 -1.01007 -0.00008 0.00000 -0.00153 -0.00132 -1.01139 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41596 -0.00002 0.00000 0.00121 0.00121 3.41717 Z2 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41596 0.00002 0.00000 -0.00121 -0.00121 -3.41717 Z3 -2.98883 0.00007 0.00000 0.00124 0.00145 -2.98738 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 3.27860 -0.00006 0.00000 -0.00180 -0.00159 3.27702 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-1.810813D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|Gen|Al1Br1Cl2|YD3717|10 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||AlCl2Br freq||0,1|Al,0.,0.,-0.534507|Cl,0.,1.80765,-1.58 162|Cl,0.,-1.80765,-1.58162|Br,0.,0.,1.734962||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-1176.1901368|RMSD=4.572e-009|RMSF=4.194e-005|ZeroPoin t=0.0043705|Thermal=0.0098993|Dipole=0.,0.,-0.04231|DipoleDeriv=0.8703 372,0.,0.,0.,2.0134389,0.,0.,0.,2.0585165,-0.2944113,0.,0.,0.,-0.83677 33,0.2979176,0.,0.2775795,-0.5790665,-0.2944113,0.,0.,0.,-0.8367733,-0 .2979176,0.,-0.2775795,-0.5790665,-0.2815146,0.,0.,0.,-0.3398923,0.,0. ,0.,-0.9003835|Polar=32.5063667,0.,55.384736,0.,0.,65.7768455|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02904187,0.,0.26020495,0.,0.,0.228774 19,-0.00994743,0.,0.,0.00342250,0.,-0.12546883,0.06648799,0.,0.1342674 9,0.,0.06705019,-0.05002864,0.,-0.07105494,0.05247779,-0.00994743,0.,0 .,0.00340500,0.,0.,0.00342250,0.,-0.12546883,-0.06648799,0.,-0.0087649 1,-0.00184461,0.,0.13426749,0.,-0.06705019,-0.05002864,0.,0.00184461,0 .00284482,0.,0.07105494,0.05247779,-0.00914700,0.,0.,0.00311994,0.,0., 0.00311994,0.,0.,0.00290713,0.,-0.00926729,0.,0.,-0.00003375,0.0058493 6,0.,-0.00003375,-0.00584936,0.,0.00933479,0.,0.,-0.12871690,0.,0.0027 2234,-0.00529397,0.,-0.00272234,-0.00529397,0.,0.,0.13930485||0.,0.,0. 00008140,0.,0.00001946,-0.00007094,0.,-0.00001946,-0.00007094,0.,0.,0. 00006049|||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 14:30:58 2019.