Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5072. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\FREQUENCY ANALYSIS\A l2Cl2Br2_4th_Iso_FRE.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------- Al2Cl2Br2 4th Isomer Frequency Analysis --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62294 0.46257 Al 0. -1.62294 0.46257 Cl 1.62707 0. 0.46309 Cl -1.62707 0. 0.46309 Cl 0. 2.63104 2.29775 Cl 0. -2.63104 2.29775 Br 0. 2.75072 -1.51279 Br 0. -2.75072 -1.51279 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 1.622936 0.462573 2 13 0 0.000000 -1.622936 0.462573 3 17 0 1.627069 0.000000 0.463089 4 17 0 -1.627069 0.000000 0.463089 5 17 0 0.000000 2.631039 2.297754 6 17 0 0.000000 -2.631039 2.297754 7 35 0 0.000000 2.750722 -1.512794 8 35 0 0.000000 -2.750722 -1.512794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245872 0.000000 3 Cl 2.298102 2.298102 0.000000 4 Cl 2.298102 2.298102 3.254138 0.000000 5 Cl 2.093839 4.632946 3.596626 3.596626 0.000000 6 Cl 4.632946 2.093839 3.596626 3.596626 5.262078 7 Br 2.274638 4.799058 3.757385 3.757385 3.812427 8 Br 4.799058 2.274638 3.757385 3.757385 6.594212 6 7 8 6 Cl 0.000000 7 Br 6.594212 0.000000 8 Br 3.812427 5.501444 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462573 2 13 0 0.000000 -1.622936 0.462573 3 17 0 1.627069 0.000000 0.463089 4 17 0 -1.627069 0.000000 0.463089 5 17 0 0.000000 2.631039 2.297754 6 17 0 0.000000 -2.631039 2.297754 7 35 0 0.000000 2.750722 -1.512794 8 35 0 0.000000 -2.750722 -1.512794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371013 0.2519732 0.1961628 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 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 8 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 0.1398310000D+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 **** 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 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7393848076 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626573 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=37666058. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.49D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.39D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.53D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.44D-02 2.37D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.46D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.41D-07 1.06D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.56D-10 4.00D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 1.47D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.62D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.79 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) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35492 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32276 -0.31968 -0.31906 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01942 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05133 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18194 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32847 0.33011 0.33485 Alpha virt. eigenvalues -- 0.33662 0.34859 0.37535 0.37717 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50550 0.51309 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54377 0.55274 0.55303 0.58690 0.61791 Alpha virt. eigenvalues -- 0.61979 0.63147 0.64125 0.65071 0.65101 Alpha virt. eigenvalues -- 0.66651 0.69241 0.73926 0.79883 0.80722 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85750 0.86048 0.89710 0.95229 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97519 1.05781 1.06504 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25506 1.25831 19.16211 19.51568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289962 -0.043783 0.199070 0.199070 0.420138 -0.004531 2 Al -0.043783 11.289962 0.199070 0.199070 -0.004531 0.420138 3 Cl 0.199070 0.199070 16.884114 -0.050100 -0.018398 -0.018398 4 Cl 0.199070 0.199070 -0.050100 16.884114 -0.018398 -0.018398 5 Cl 0.420138 -0.004531 -0.018398 -0.018398 16.823441 0.000022 6 Cl -0.004531 0.420138 -0.018398 -0.018398 0.000022 16.823441 7 Br 0.449264 -0.002273 -0.018079 -0.018079 -0.017297 -0.000003 8 Br -0.002273 0.449264 -0.018079 -0.018079 -0.000003 -0.017297 7 8 1 Al 0.449264 -0.002273 2 Al -0.002273 0.449264 3 Cl -0.018079 -0.018079 4 Cl -0.018079 -0.018079 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755370 0.000004 8 Br 0.000004 6.755370 Mulliken charges: 1 1 Al 0.493084 2 Al 0.493084 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.184975 6 Cl -0.184975 7 Br -0.148908 8 Br -0.148908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493084 2 Al 0.493084 3 Cl -0.159201 4 Cl -0.159201 5 Cl -0.184975 6 Cl -0.184975 7 Br -0.148908 8 Br -0.148908 APT charges: 1 1 Al 1.822761 2 Al 1.822761 3 Cl -0.722410 4 Cl -0.722410 5 Cl -0.584270 6 Cl -0.584270 7 Br -0.516081 8 Br -0.516081 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822761 2 Al 1.822761 3 Cl -0.722410 4 Cl -0.722410 5 Cl -0.584270 6 Cl -0.584270 7 Br -0.516081 8 Br -0.516081 Electronic spatial extent (au): = 2834.6335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1878 Tot= 0.1878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8631 ZZ= -114.4944 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5145 YY= -5.4416 ZZ= -3.0729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3515 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7985 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0451 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2827 YYYY= -3095.5406 ZZZZ= -1429.0836 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4060 XXZZ= -330.6602 YYZZ= -767.7715 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257393848076D+02 E-N=-7.234905035379D+03 KE= 2.329923321648D+03 Symmetry A1 KE= 1.052371226387D+03 Symmetry A2 KE= 1.119189034817D+02 Symmetry B1 KE= 4.820990946896D+02 Symmetry B2 KE= 6.835340970893D+02 Exact polarizability: 78.137 0.000 117.595 0.000 0.000 118.636 Approx polarizability: 111.006 0.000 143.164 0.000 0.000 171.708 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -4.2111 -2.4732 0.0025 0.0030 0.0042 0.9356 Low frequencies --- 17.0899 50.8290 78.6237 Diagonal vibrational polarizability: 41.1330714 98.4897159 74.0188849 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 A1 A2 A1 Frequencies -- 17.0899 50.8290 78.6237 Red. masses -- 51.8422 43.4127 42.2921 Frc consts -- 0.0089 0.0661 0.1540 IR Inten -- 0.4359 0.0000 0.0268 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.09 0.12 0.00 0.00 0.00 0.13 -0.02 2 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.02 3 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 4 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.15 5 17 0.00 -0.37 0.12 0.61 0.00 0.00 0.00 0.55 -0.25 6 17 0.00 0.37 0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 7 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 8 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 4 5 6 B2 B1 B2 Frequencies -- 98.8121 103.6375 120.5745 Red. masses -- 42.0434 37.8921 38.6587 Frc consts -- 0.2419 0.2398 0.3311 IR Inten -- 0.2000 2.7204 12.8808 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 0.24 0.00 0.00 0.00 -0.28 0.00 2 13 0.00 0.15 -0.36 0.24 0.00 0.00 0.00 -0.28 0.00 3 17 0.00 0.17 0.00 0.31 0.00 0.55 0.00 -0.29 0.00 4 17 0.00 0.17 0.00 0.31 0.00 -0.55 0.00 -0.29 0.00 5 17 0.00 0.38 0.25 -0.03 0.00 0.00 0.00 0.37 -0.38 6 17 0.00 0.38 -0.25 -0.03 0.00 0.00 0.00 0.37 0.38 7 35 0.00 -0.30 0.15 -0.21 0.00 0.00 0.00 0.06 0.23 8 35 0.00 -0.30 -0.15 -0.21 0.00 0.00 0.00 0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.2541 156.8106 158.4725 Red. masses -- 34.1988 31.3182 41.2398 Frc consts -- 0.3012 0.4537 0.6102 IR Inten -- 6.0119 0.0000 5.1949 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.35 0.00 -0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 4 17 0.35 0.00 0.35 0.00 0.38 0.00 0.02 0.00 0.55 5 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 6 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 7 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.22 8 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.22 10 11 12 A1 A2 B2 Frequencies -- 194.0053 263.9333 278.9901 Red. masses -- 35.0361 31.0094 38.2854 Frc consts -- 0.7769 1.2727 1.7557 IR Inten -- 1.5121 0.0000 25.5380 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.17 0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 -0.39 0.17 -0.50 0.00 0.00 0.00 -0.11 0.18 3 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 4 17 0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 5 17 0.00 0.14 0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 6 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 7 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.10 0.19 8 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.10 -0.19 13 14 15 A1 B1 B2 Frequencies -- 308.5858 413.2433 419.9298 Red. masses -- 36.3837 29.3580 30.2088 Frc consts -- 2.0413 2.9539 3.1386 IR Inten -- 2.1963 149.0743 409.3555 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.05 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 0.05 0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 17 0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 4 17 -0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 6 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 7 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 0.12 8 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1714 570.3261 582.3316 Red. masses -- 29.5984 29.4400 29.3157 Frc consts -- 3.7089 5.6420 5.8572 IR Inten -- 35.7946 33.7762 276.5179 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 4 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3360.150667162.432789200.21933 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 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) 0.02578 0.01209 0.00941 Rotational constants (GHZ): 0.53710 0.25197 0.19616 Zero-point vibrational energy 26315.6 (Joules/Mol) 6.28957 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.59 73.13 113.12 142.17 149.11 (Kelvin) 173.48 175.90 225.62 228.01 279.13 379.74 401.40 443.99 594.56 604.18 663.52 820.57 837.84 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033489 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393698 Sum of electronic and thermal Enthalpies= -2352.392754 Sum of electronic and thermal Free Energies= -2352.449755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.382 Vibrational 12.384 30.801 44.120 Vibration 1 0.593 1.986 6.946 Vibration 2 0.595 1.977 4.785 Vibration 3 0.600 1.964 3.925 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.946 3.385 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.931 3.064 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.189 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.712 1.540 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.095 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.253434D+16 15.403865 35.468709 Total V=0 0.103312D+21 20.014149 46.084281 Vib (Bot) 0.367089D+01 0.564772 1.300435 Vib (Bot) 1 0.121221D+02 1.083579 2.495033 Vib (Bot) 2 0.406670D+01 0.609242 1.402832 Vib (Bot) 3 0.261991D+01 0.418286 0.963140 Vib (Bot) 4 0.207742D+01 0.317525 0.731129 Vib (Bot) 5 0.197883D+01 0.296408 0.682505 Vib (Bot) 6 0.169464D+01 0.229077 0.527470 Vib (Bot) 7 0.167070D+01 0.222898 0.513243 Vib (Bot) 8 0.129049D+01 0.110754 0.255019 Vib (Bot) 9 0.127631D+01 0.105956 0.243974 Vib (Bot) 10 0.103011D+01 0.012882 0.029662 Vib (Bot) 11 0.734480D+00 -0.134020 -0.308593 Vib (Bot) 12 0.689501D+00 -0.161465 -0.371787 Vib (Bot) 13 0.613275D+00 -0.212345 -0.488943 Vib (Bot) 14 0.427090D+00 -0.369481 -0.850761 Vib (Bot) 15 0.418162D+00 -0.378655 -0.871886 Vib (Bot) 16 0.368460D+00 -0.433610 -0.998423 Vib (Bot) 17 0.269768D+00 -0.569009 -1.310192 Vib (Bot) 18 0.261065D+00 -0.583252 -1.342987 Vib (V=0) 0.149643D+06 5.175056 11.916006 Vib (V=0) 1 0.126324D+02 1.101487 2.536268 Vib (V=0) 2 0.459732D+01 0.662505 1.525474 Vib (V=0) 3 0.316720D+01 0.500675 1.152847 Vib (V=0) 4 0.263675D+01 0.421069 0.969546 Vib (V=0) 5 0.254102D+01 0.405008 0.932566 Vib (V=0) 6 0.226686D+01 0.355425 0.818397 Vib (V=0) 7 0.224391D+01 0.351006 0.808222 Vib (V=0) 8 0.188396D+01 0.275073 0.633378 Vib (V=0) 9 0.187076D+01 0.272017 0.626342 Vib (V=0) 10 0.164504D+01 0.216177 0.497765 Vib (V=0) 11 0.138852D+01 0.142551 0.328235 Vib (V=0) 12 0.135171D+01 0.130884 0.301371 Vib (V=0) 13 0.129127D+01 0.111017 0.255625 Vib (V=0) 14 0.115758D+01 0.063549 0.146328 Vib (V=0) 15 0.115181D+01 0.061382 0.141337 Vib (V=0) 16 0.112110D+01 0.049644 0.114309 Vib (V=0) 17 0.106813D+01 0.028625 0.065912 Vib (V=0) 18 0.106405D+01 0.026963 0.062084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266333D+07 6.425425 14.795088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000001336 0.000025265 2 13 0.000000000 0.000001336 0.000025265 3 17 0.000002439 0.000000000 -0.000032606 4 17 -0.000002439 0.000000000 -0.000032606 5 17 0.000000000 -0.000004771 0.000002690 6 17 0.000000000 0.000004771 0.000002690 7 35 0.000000000 0.000009973 0.000004652 8 35 0.000000000 -0.000009973 0.000004652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032606 RMS 0.000012451 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. ITU= 0 Eigenvalues --- 0.00058 0.00471 0.01113 0.01642 0.01662 Eigenvalues --- 0.01957 0.02237 0.03008 0.03880 0.05398 Eigenvalues --- 0.08371 0.11801 0.13754 0.19265 0.23344 Eigenvalues --- 0.26915 0.37787 0.39091 Angle between quadratic step and forces= 54.13 degrees. ClnCor: largest displacement from symmetrization is 3.76D-10 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.89D-27 for atom 3. TrRot= 0.000000 0.000000 -0.001183 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 3.06690 0.00000 0.00000 -0.00003 -0.00003 3.06687 Z1 0.87414 0.00003 0.00000 -0.00061 -0.00179 0.87235 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06690 0.00000 0.00000 0.00003 0.00003 -3.06687 Z2 0.87414 0.00003 0.00000 -0.00061 -0.00179 0.87235 X3 3.07471 0.00000 0.00000 0.00003 0.00003 3.07475 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.87511 -0.00003 0.00000 -0.01990 -0.02108 0.85403 X4 -3.07471 0.00000 0.00000 -0.00003 -0.00003 -3.07475 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.87511 -0.00003 0.00000 -0.01990 -0.02108 0.85403 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.97194 0.00000 0.00000 -0.02256 -0.02256 4.94938 Z5 4.34213 0.00000 0.00000 0.01181 0.01063 4.35276 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -4.97194 0.00000 0.00000 0.02256 0.02256 -4.94938 Z6 4.34213 0.00000 0.00000 0.01181 0.01063 4.35276 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.19811 0.00001 0.00000 0.02452 0.02452 5.22263 Z7 -2.85877 0.00000 0.00000 0.01342 0.01224 -2.84653 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -5.19811 -0.00001 0.00000 -0.02452 -0.02452 -5.22263 Z8 -2.85877 0.00000 0.00000 0.01342 0.01224 -2.84653 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.024519 0.001800 NO RMS Displacement 0.012317 0.001200 NO Predicted change in Energy=-1.079928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2 Br2 4th Isomer Frequency Analysis||0,1|Al,0.,1.622936,0.462573|Al,0.,- 1.622936,0.462573|Cl,1.627069,0.,0.463089|Cl,-1.627069,0.,0.463089|Cl, 0.,2.631039,2.297754|Cl,0.,-2.631039,2.297754|Br,0.,2.750722,-1.512794 |Br,0.,-2.750722,-1.512794||Version=EM64W-G09RevD.01|State=1-A1|HF=-23 52.4162657|RMSD=4.930e-009|RMSF=1.245e-005|ZeroPoint=0.0100231|Thermal =0.0225673|Dipole=0.,0.,0.0738826|DipoleDeriv=1.3036468,0.,0.,0.,2.274 2054,-0.0175227,0.,-0.03018,1.8904306,1.3036468,0.,0.,0.,2.2742054,0.0 175227,0.,0.03018,1.8904306,-0.7023161,0.,-0.022166,0.,-1.1517904,0.,- 0.0119388,0.,-0.3131249,-0.7023161,0.,0.022166,0.,-1.1517904,0.,0.0119 388,0.,-0.3131249,-0.3116173,0.,0.,0.,-0.5853455,-0.2360192,0.,-0.3125 33,-0.8558465,-0.3116173,0.,0.,0.,-0.5853455,0.2360192,0.,0.312533,-0. 8558465,-0.2897134,0.,0.,0.,-0.5370695,0.2118226,0.,0.3048776,-0.72145 92,-0.2897134,0.,0.,0.,-0.5370695,-0.2118226,0.,-0.3048776,-0.7214592| Polar=78.1373101,0.,117.5949171,0.,-0.0000001,118.6362962|PG=C02V [SGV (Al2Br2Cl2),SGV'(Cl2)]|NImag=0||0.07915914,0.,0.15623867,0.,0.01245924 ,0.23866628,0.03627983,0.,0.,0.07915914,0.,-0.02302421,0.00018060,0.,0 .15623867,0.,-0.00018060,0.00562954,0.,-0.01245924,0.23866628,-0.04489 016,0.02452447,-0.00002605,-0.04489016,-0.02452447,-0.00002605,0.10657 812,0.01434147,-0.02974070,0.00016414,-0.01434147,-0.02974070,-0.00016 414,0.,0.07017897,-0.00042715,0.00049014,-0.00936341,-0.00042715,-0.00 049014,-0.00936341,-0.00009729,0.,0.01672302,-0.04489016,-0.02452447,0 .00002605,-0.04489016,0.02452447,0.00002605,-0.02068385,0.,0.00021865, 0.10657812,-0.01434147,-0.02974070,0.00016414,0.01434147,-0.02974070,- 0.00016414,0.,0.00775097,0.,0.,0.07017897,0.00042715,0.00049014,-0.009 36341,0.00042715,-0.00049014,-0.00936341,-0.00021865,0.,0.00387522,0.0 0009729,0.,0.01672302,-0.00904714,0.,0.,-0.00459921,0.,0.,0.00102874,0 .00539213,0.00292493,0.00102874,-0.00539213,-0.00292493,0.00792352,0., -0.04361271,-0.06244509,0.,0.00315462,0.00003968,0.00237508,-0.0048408 2,-0.00441790,-0.00237507,-0.00484082,-0.00441790,0.,0.04935513,0.,-0. 06122182,-0.12580498,0.,0.00256223,-0.00153556,0.00077891,-0.00402147, -0.00049424,-0.00077891,-0.00402147,-0.00049424,0.,0.06927493,0.134415 90,-0.00459921,0.,0.,-0.00904714,0.,0.,0.00102874,-0.00539213,0.002924 93,0.00102874,0.00539213,-0.00292493,0.00054778,0.,0.,0.00792352,0.,0. 00315462,-0.00003968,0.,-0.04361271,0.06244509,-0.00237507,-0.00484082 ,0.00441790,0.00237508,-0.00484082,0.00441790,0.,-0.00067574,-0.000512 70,0.,0.04935513,0.,-0.00256223,-0.00153556,0.,0.06122182,-0.12580498, 0.00077891,0.00402147,-0.00049424,-0.00077891,0.00402147,-0.00049424,0 .,0.00051270,0.00105466,0.,-0.06927493,0.13441590,-0.00800915,0.,0.,-0 .00400314,0.,0.,0.00091428,0.00483986,-0.00255847,0.00091429,-0.004839 86,0.00255847,0.00251161,0.,0.,0.00060596,0.,0.,0.00664759,0.,-0.03601 494,0.04955811,0.,0.00273998,0.00004145,0.00200057,-0.00438345,0.00387 653,-0.00200057,-0.00438345,0.00387653,0.,0.00205062,-0.00156714,0.,-0 .00059028,0.00049255,0.,0.04110421,0.,0.04806236,-0.09696386,0.,-0.002 46277,-0.00126462,-0.00059489,0.00365741,-0.00044147,0.00059489,0.0036 5741,-0.00044147,0.,0.00198342,-0.00705562,0.,0.00052983,-0.00008592,0 .,-0.05585284,0.10542439,-0.00400314,0.,0.,-0.00800915,0.,0.,0.0009142 9,-0.00483986,-0.00255847,0.00091428,0.00483986,0.00255847,0.00060596, 0.,0.,0.00251161,0.,0.,0.00041857,0.,0.,0.00664759,0.,0.00273998,-0.00 004145,0.,-0.03601494,-0.04955811,-0.00200057,-0.00438345,-0.00387653, 0.00200057,-0.00438345,-0.00387653,0.,-0.00059028,-0.00049255,0.,0.002 05062,0.00156714,0.,-0.00052270,0.00042519,0.,0.04110421,0.,0.00246277 ,-0.00126462,0.,-0.04806236,-0.09696386,-0.00059489,-0.00365741,-0.000 44147,0.00059489,-0.00365741,-0.00044147,0.,-0.00052983,-0.00008592,0. ,-0.00198342,-0.00705562,0.,-0.00042519,0.00082857,0.,0.05585284,0.105 42439||0.,0.00000134,-0.00002526,0.,-0.00000134,-0.00002526,-0.0000024 4,0.,0.00003261,0.00000244,0.,0.00003261,0.,0.00000477,-0.00000269,0., -0.00000477,-0.00000269,0.,-0.00000997,-0.00000465,0.,0.00000997,-0.00 000465|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:39:49 2014.