Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1776. 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 12-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\isomer 2\S O_al2Br2Cl4_isomer2_opt_2_freq_calc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ------------------------------------- so optimisation isomer 2 P2 freq calc ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.62749 Cl 0. 0. -1.62749 Br -0.79693 -3.29181 0. Br 0.79693 3.29181 0. Cl -2.68903 1.74786 0. Cl 2.68903 -1.74786 0. Al -0.60945 1.50401 0. Al 0.60945 -1.50401 0. 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 17 0 0.000000 0.000000 1.627485 2 17 0 0.000000 0.000000 -1.627485 3 35 0 -0.796928 -3.291806 0.000000 4 35 0 0.796928 3.291806 0.000000 5 17 0 -2.689027 1.747857 0.000000 6 17 0 2.689027 -1.747857 0.000000 7 13 0 -0.609451 1.504011 0.000000 8 13 0 0.609451 -1.504011 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254970 0.000000 3 Br 3.757631 3.757631 0.000000 4 Br 3.757631 3.757631 6.773796 0.000000 5 Cl 3.596467 3.596467 5.383144 3.812566 0.000000 6 Cl 3.596467 3.596467 3.812566 5.383144 6.414318 7 Al 2.298301 2.298301 4.799480 2.274668 2.093823 8 Al 2.298301 2.298301 2.274668 4.799480 4.631911 6 7 8 6 Cl 0.000000 7 Al 4.631911 0.000000 8 Al 2.093823 3.245600 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627485 2 17 0 0.000000 0.000000 -1.627485 3 35 0 -1.974848 -2.751555 0.000000 4 35 0 1.974848 2.751555 0.000000 5 17 0 -1.835773 2.629792 0.000000 6 17 0 1.835773 -2.629792 0.000000 7 13 0 0.000000 1.622800 0.000000 8 13 0 0.000000 -1.622800 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236682 0.2264046 0.1891362 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 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 **** 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 **** 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 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 **** 8 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9145529096 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41630099 A.U. after 11 cycles NFock= 11 Conv=0.79D-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= 4231. 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=37662844. 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 4.40D+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= 1.06D+01 8.68D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.28D-01 1.56D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.96D-02 2.80D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.18D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.45D-07 1.53D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.99D-10 5.58D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-12 2.53D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.70D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42998 -0.41236 -0.40893 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43377 0.44139 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54345 0.55207 0.55374 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63471 0.63953 0.64569 0.64675 Alpha virt. eigenvalues -- 0.67041 0.68872 0.74312 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86735 0.89809 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96890 0.97989 1.05150 1.06555 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25520 1.25842 19.29801 19.41001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883991 -0.050001 -0.018007 -0.018007 -0.018505 -0.018505 2 Cl -0.050001 16.883991 -0.018007 -0.018007 -0.018505 -0.018505 3 Br -0.018007 -0.018007 6.756505 -0.000003 0.000001 -0.017318 4 Br -0.018007 -0.018007 -0.000003 6.756505 -0.017318 0.000001 5 Cl -0.018505 -0.018505 0.000001 -0.017318 16.823068 -0.000003 6 Cl -0.018505 -0.018505 -0.017318 0.000001 -0.000003 16.823068 7 Al 0.199117 0.199117 -0.001675 0.448320 0.419845 -0.004635 8 Al 0.199117 0.199117 0.448320 -0.001675 -0.004635 0.419845 7 8 1 Cl 0.199117 0.199117 2 Cl 0.199117 0.199117 3 Br -0.001675 0.448320 4 Br 0.448320 -0.001675 5 Cl 0.419845 -0.004635 6 Cl -0.004635 0.419845 7 Al 11.291004 -0.044063 8 Al -0.044063 11.291004 Mulliken charges: 1 1 Cl -0.159200 2 Cl -0.159200 3 Br -0.149817 4 Br -0.149817 5 Cl -0.183951 6 Cl -0.183951 7 Al 0.492967 8 Al 0.492967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159200 2 Cl -0.159200 3 Br -0.149817 4 Br -0.149817 5 Cl -0.183951 6 Cl -0.183951 7 Al 0.492967 8 Al 0.492967 APT charges: 1 1 Cl -0.722350 2 Cl -0.722350 3 Br -0.519554 4 Br -0.519554 5 Cl -0.580824 6 Cl -0.580824 7 Al 1.822727 8 Al 1.822727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722350 2 Cl -0.722350 3 Br -0.519554 4 Br -0.519554 5 Cl -0.580824 6 Cl -0.580824 7 Al 1.822727 8 Al 1.822727 Electronic spatial extent (au): = 2637.1260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6723 YY= -116.8632 ZZ= -102.9084 XY= -0.5872 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1910 YY= -5.3819 ZZ= 8.5729 XY= -0.5872 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.7297 YYYY= -3095.3149 ZZZZ= -521.4866 XXXY= -130.7288 XXXZ= 0.0000 YYYX= -137.6164 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5741 XXZZ= -322.3695 YYZZ= -572.4112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7060 N-N= 8.239145529096D+02 E-N=-7.231256326393D+03 KE= 2.329923690670D+03 Symmetry AG KE= 1.006872208411D+03 Symmetry BG KE= 1.577370291451D+02 Symmetry AU KE= 4.362802612133D+02 Symmetry BU KE= 7.290341919005D+02 Exact polarizability: 118.845 9.480 117.569 0.000 0.000 78.181 Approx polarizability: 171.725 13.485 143.194 0.000 0.000 111.071 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -0.7737 -0.6941 -0.0042 -0.0039 -0.0032 2.1609 Low frequencies --- 18.3066 49.2144 72.9031 Diagonal vibrational polarizability: 71.4111691 98.6991495 41.1951090 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 BU AU AG Frequencies -- 18.3066 49.2144 72.9031 Red. masses -- 43.7705 46.9669 52.2081 Frc consts -- 0.0086 0.0670 0.1635 IR Inten -- 0.4678 0.0736 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 2 17 0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 3 35 -0.14 0.29 0.00 0.00 0.00 0.38 0.04 0.45 0.00 4 35 -0.14 0.29 0.00 0.00 0.00 0.38 -0.04 -0.45 0.00 5 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 -0.35 0.00 6 17 -0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 0.35 0.00 7 13 0.08 -0.11 0.00 0.00 0.00 -0.16 -0.21 -0.12 0.00 8 13 0.08 -0.11 0.00 0.00 0.00 -0.16 0.21 0.12 0.00 4 5 6 AG BG AU Frequencies -- 104.9308 109.2490 117.4639 Red. masses -- 39.5327 36.5423 34.6944 Frc consts -- 0.2565 0.2570 0.2820 IR Inten -- 0.0000 0.0000 8.6328 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.64 -0.10 0.00 0.00 0.00 -0.45 2 17 0.00 0.00 0.04 0.64 0.10 0.00 0.00 0.00 -0.45 3 35 0.22 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 4 35 -0.22 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 5 17 0.00 0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.42 6 17 0.00 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.42 7 13 -0.29 0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 8 13 0.29 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 7 8 9 BU BG BU Frequencies -- 119.6786 157.3044 159.4070 Red. masses -- 37.6781 31.3063 39.3975 Frc consts -- 0.3180 0.4564 0.5898 IR Inten -- 12.7465 0.0000 6.3594 Atom AN X Y Z X Y Z X Y Z 1 17 -0.06 -0.32 0.00 -0.07 0.38 0.00 0.56 0.07 0.00 2 17 -0.06 -0.32 0.00 0.07 -0.38 0.00 0.56 0.07 0.00 3 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 4 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 5 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 6 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 7 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 8 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 10 11 12 AG BG BU Frequencies -- 191.6898 263.4125 279.8308 Red. masses -- 36.5419 31.0014 37.8695 Frc consts -- 0.7911 1.2674 1.7472 IR Inten -- 0.0000 0.0000 29.2225 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 2 17 0.00 0.00 0.27 0.00 0.50 0.00 -0.06 0.51 0.00 3 35 -0.22 -0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 4 35 0.22 0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 5 17 -0.43 0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 6 17 0.43 -0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 7 13 -0.16 0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 8 13 0.16 -0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 13 14 15 AG AU BU Frequencies -- 307.7464 412.9129 421.0885 Red. masses -- 36.4754 29.3561 30.1936 Frc consts -- 2.0353 2.9489 3.1544 IR Inten -- 0.0000 149.1389 438.1123 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.02 0.21 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.02 0.21 0.00 3 35 -0.12 -0.08 0.00 0.00 0.00 0.02 0.12 0.07 0.00 4 35 0.12 0.08 0.00 0.00 0.00 0.02 0.12 0.07 0.00 5 17 -0.20 0.14 0.00 0.00 0.00 0.04 -0.13 0.09 0.00 6 17 0.20 -0.14 0.00 0.00 0.00 0.04 -0.13 0.09 0.00 7 13 -0.14 -0.05 0.00 0.00 0.00 -0.59 -0.22 -0.60 0.00 8 13 0.14 0.05 0.00 0.00 0.00 -0.59 -0.22 -0.60 0.00 16 17 18 AG AG BU Frequencies -- 459.1817 574.8000 579.6255 Red. masses -- 29.6334 29.3901 29.3574 Frc consts -- 3.6813 5.7212 5.8112 IR Inten -- 0.0000 0.0000 316.1518 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.02 -0.01 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.02 -0.01 0.00 3 35 0.12 0.07 0.00 0.05 0.02 0.00 0.06 0.03 0.00 4 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 0.06 0.03 0.00 5 17 0.07 -0.06 0.00 -0.32 0.17 0.00 0.31 -0.16 0.00 6 17 -0.07 0.06 0.00 0.32 -0.17 0.00 0.31 -0.16 0.00 7 13 0.27 0.60 0.00 0.57 -0.21 0.00 -0.60 0.14 0.00 8 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 -0.60 0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.752007971.308509542.02011 X 0.39883 0.91702 0.00000 Y 0.91702 -0.39883 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62367 0.22640 0.18914 Zero-point vibrational energy 26310.3 (Joules/Mol) 6.28832 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.34 70.81 104.89 150.97 157.18 (Kelvin) 169.00 172.19 226.33 229.35 275.80 378.99 402.61 442.78 594.09 605.85 660.66 827.01 833.95 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033465 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.449766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.917 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.801 44.075 Vibration 1 0.593 1.986 6.810 Vibration 2 0.595 1.978 4.849 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.142 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.582 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.768 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.247052D+16 15.392788 35.443204 Total V=0 0.100497D+21 20.002155 46.056664 Vib (Bot) 0.358912D+01 0.554988 1.277907 Vib (Bot) 1 0.113160D+02 1.053692 2.426216 Vib (Bot) 2 0.420078D+01 0.623330 1.435270 Vib (Bot) 3 0.282787D+01 0.451459 1.039522 Vib (Bot) 4 0.195393D+01 0.290909 0.669843 Vib (Bot) 5 0.187502D+01 0.273006 0.628620 Vib (Bot) 6 0.174076D+01 0.240739 0.554321 Vib (Bot) 7 0.170768D+01 0.232407 0.535136 Vib (Bot) 8 0.128624D+01 0.109323 0.251726 Vib (Bot) 9 0.126847D+01 0.103279 0.237808 Vib (Bot) 10 0.104344D+01 0.018468 0.042524 Vib (Bot) 11 0.736123D+00 -0.133049 -0.306358 Vib (Bot) 12 0.687126D+00 -0.162964 -0.375238 Vib (Bot) 13 0.615245D+00 -0.210952 -0.485734 Vib (Bot) 14 0.427538D+00 -0.369026 -0.849713 Vib (Bot) 15 0.416642D+00 -0.380237 -0.875527 Vib (Bot) 16 0.370666D+00 -0.431017 -0.992453 Vib (Bot) 17 0.266484D+00 -0.574329 -1.322441 Vib (Bot) 18 0.262996D+00 -0.580051 -1.335616 Vib (V=0) 0.146001D+06 5.164355 11.891367 Vib (V=0) 1 0.118270D+02 1.072875 2.470387 Vib (V=0) 2 0.473043D+01 0.674901 1.554016 Vib (V=0) 3 0.337173D+01 0.527853 1.215426 Vib (V=0) 4 0.251689D+01 0.400864 0.923024 Vib (V=0) 5 0.244054D+01 0.387486 0.892221 Vib (V=0) 6 0.231114D+01 0.363827 0.837743 Vib (V=0) 7 0.227937D+01 0.357816 0.823901 Vib (V=0) 8 0.188001D+01 0.274160 0.631276 Vib (V=0) 9 0.186345D+01 0.270319 0.622432 Vib (V=0) 10 0.165705D+01 0.219336 0.505040 Vib (V=0) 11 0.138987D+01 0.142976 0.329214 Vib (V=0) 12 0.134979D+01 0.130266 0.299948 Vib (V=0) 13 0.129280D+01 0.111530 0.256808 Vib (V=0) 14 0.115787D+01 0.063659 0.146579 Vib (V=0) 15 0.115084D+01 0.061014 0.140491 Vib (V=0) 16 0.112241D+01 0.050151 0.115478 Vib (V=0) 17 0.106658D+01 0.027994 0.064458 Vib (V=0) 18 0.106495D+01 0.027329 0.062927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265541D+07 6.424132 14.792111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000000196 2 17 0.000000000 0.000000000 -0.000000196 3 35 -0.000000998 0.000000301 0.000000000 4 35 0.000000998 -0.000000301 0.000000000 5 17 0.000000797 0.000000564 0.000000000 6 17 -0.000000797 -0.000000564 0.000000000 7 13 -0.000000419 0.000000873 0.000000000 8 13 0.000000419 -0.000000873 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000998 RMS 0.000000501 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 --- 0.00060 0.00479 0.01079 0.01690 0.01723 Eigenvalues --- 0.01931 0.02246 0.02989 0.03859 0.05389 Eigenvalues --- 0.08327 0.11729 0.13749 0.19234 0.23293 Eigenvalues --- 0.26918 0.38127 0.38940 Angle between quadratic step and forces= 69.74 degrees. ClnCor: largest displacement from symmetrization is 6.12D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 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 3.07550 0.00000 0.00000 0.00000 0.00000 3.07550 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.07550 0.00000 0.00000 0.00000 0.00000 -3.07550 X3 -1.50598 0.00000 0.00000 -0.00002 -0.00001 -1.50599 Y3 -6.22061 0.00000 0.00000 0.00002 0.00002 -6.22060 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.50598 0.00000 0.00000 0.00002 0.00001 1.50599 Y4 6.22061 0.00000 0.00000 -0.00002 -0.00002 6.22060 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.08152 0.00000 0.00000 -0.00001 -0.00001 -5.08153 Y5 3.30297 0.00000 0.00000 -0.00001 -0.00001 3.30296 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.08152 0.00000 0.00000 0.00001 0.00001 5.08153 Y6 -3.30297 0.00000 0.00000 0.00001 0.00001 -3.30296 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -1.15170 0.00000 0.00000 -0.00001 -0.00001 -1.15170 Y7 2.84217 0.00000 0.00000 0.00000 0.00000 2.84217 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.15170 0.00000 0.00000 0.00001 0.00001 1.15170 Y8 -2.84217 0.00000 0.00000 0.00000 0.00000 -2.84217 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.813595D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|Gen|Al2Br2Cl4|SO1612|12-Dec -2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read||so optimisation isomer 2 P2 freq calc||0,1|Cl,0.,0. ,1.627485|Cl,0.,0.,-1.627485|Br,-0.79692827,-3.29180572,0.|Br,0.796928 27,3.29180572,0.|Cl,-2.68902659,1.7478571,0.|Cl,2.68902659,-1.7478571, 0.|Al,-0.60945103,1.50401106,0.|Al,0.60945103,-1.50401106,0.||Version= EM64W-G09RevD.01|State=1-AG|HF=-2352.416301|RMSD=7.889e-009|RMSF=5.014 e-007|ZeroPoint=0.0100211|Thermal=0.0225673|Dipole=0.,0.,0.|DipoleDeri v=-0.3951559,0.2718759,0.,0.2345887,-1.0694204,0.,0.,0.,-0.7024729,-0. 3951559,0.2718759,0.,0.2345887,-1.0694204,0.,0.,0.,-0.7024729,-0.52097 89,-0.2962978,0.,-0.2154523,-0.748384,0.,0.,0.,-0.2892977,-0.5209789,- 0.2962978,0.,-0.2154523,-0.748384,0.,0.,0.,-0.2892977,-0.9962529,0.147 6091,0.,0.0574439,-0.4342092,0.,0.,0.,-0.3120092,-0.9962529,0.1476091, 0.,0.0574439,-0.4342092,0.,0.,0.,-0.3120092,1.9123877,-0.1231873,0.,-0 .0765802,2.2520137,0.,0.,0.,1.3037798,1.9123877,-0.1231873,0.,-0.07658 02,2.2520137,0.,0.,0.,1.3037798|Polar=112.0658354,7.2503053,124.348323 4,0.,0.,78.1807987|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.024 43733,-0.01886161,0.06205268,0.,0.,0.10634192,0.00440946,-0.00133457,0 .,0.02443733,-0.00133457,0.00719744,0.,-0.01886161,0.06205268,0.,0.,-0 .02059679,0.,0.,0.10634192,0.00160154,-0.00122125,0.00020029,0.0016015 4,-0.00122125,-0.00020029,0.05741368,-0.00149151,-0.00642753,-0.002082 45,-0.00149151,-0.00642753,0.00208245,0.06246066,0.08910128,-0.0005690 8,-0.00542545,0.00090482,0.00056908,0.00542545,0.00090482,0.,0.,0.0066 6643,0.00160154,-0.00122125,-0.00020029,0.00160154,-0.00122125,0.00020 029,0.00014691,-0.00019087,0.,0.05741368,-0.00149151,-0.00642753,0.002 08245,-0.00149151,-0.00642753,-0.00208245,-0.00019087,-0.00079008,0.,0 .06246066,0.08910128,0.00056908,0.00542545,0.00090482,-0.00056908,-0.0 0542545,0.00090482,0.,0.,0.00053413,0.,0.,0.00666643,-0.00400792,0.004 37174,-0.00159369,-0.00400792,0.00437174,0.00159369,0.00073035,0.00098 340,0.,-0.00562456,-0.00153205,0.,0.17117635,0.00471560,-0.00129134,0. 00191072,0.00471560,-0.00129134,-0.00191072,0.00005480,-0.00039840,0., -0.00508486,0.00061017,0.,-0.01999339,0.01314707,-0.00470268,0.0039034 6,0.00101729,0.00470268,-0.00390346,0.00101729,0.,0.,0.00047698,0.,0., 0.00251060,0.,0.,0.00801949,-0.00400792,0.00437174,0.00159369,-0.00400 792,0.00437174,-0.00159369,-0.00562456,-0.00153205,0.,0.00073035,0.000 98340,0.,-0.00052083,0.00061981,0.,0.17117635,0.00471560,-0.00129134,- 0.00191072,0.00471560,-0.00129134,0.00191072,-0.00508486,0.00061017,0. ,0.00005480,-0.00039840,0.,0.00061981,-0.00018055,0.,-0.01999339,0.013 14707,0.00470268,-0.00390346,0.00101729,-0.00470268,0.00390346,0.00101 729,0.,0.,0.00251060,0.,0.,0.00047698,0.,0.,0.00068524,0.,0.,0.0080194 9,-0.01201702,0.00694760,-0.00919206,-0.01201702,0.00694760,0.00919206 ,-0.00153816,-0.00173617,0.,-0.05433130,-0.05700196,0.,-0.15776813,0.0 1623568,0.,0.00002266,-0.00126324,0.,0.23594999,0.00687400,-0.02690620 ,0.02262048,0.00687400,-0.02690620,-0.02262048,0.00070472,0.00301817,0 .,-0.05550195,-0.07868609,0.,0.01504932,-0.01218230,0.,-0.00387058,0.0 0158668,0.,0.01999235,0.15917391,-0.00526475,0.01327580,-0.04479467,0. 00526475,-0.01327580,-0.04479467,0.,0.,-0.00398699,0.,0.,-0.00801078,0 .,0.,-0.00912570,0.,0.,-0.00460119,0.,0.,0.07904271,-0.01201702,0.0069 4760,0.00919206,-0.01201702,0.00694760,-0.00919206,-0.05433130,-0.0570 0196,0.,-0.00153816,-0.00173617,0.,0.00002266,-0.00126324,0.,-0.157768 13,0.01623568,0.,0.00169897,0.00987814,0.,0.23594999,0.00687400,-0.026 90620,-0.02262048,0.00687400,-0.02690620,0.02262048,-0.05550195,-0.078 68609,0.,0.00070472,0.00301817,0.,-0.00387058,0.00158668,0.,0.01504932 ,-0.01218230,0.,0.00987814,-0.01909798,0.,0.01999235,0.15917391,0.0052 6475,-0.01327580,-0.04479467,-0.00526475,0.01327580,-0.04479467,0.,0., -0.00801078,0.,0.,-0.00398699,0.,0.,-0.00460119,0.,0.,-0.00912570,0.,0 .,0.03627131,0.,0.,0.07904271||0.,0.,-0.00000020,0.,0.,0.00000020,0.00 000100,-0.00000030,0.,-0.00000100,0.00000030,0.,-0.00000080,-0.0000005 6,0.,0.00000080,0.00000056,0.,0.00000042,-0.00000087,0.,-0.00000042,0. 00000087,0.|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:04:53 2014.