Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** 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; ------------------------- AlCl2Br frequency gen no1 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.62268 0.46013 Al 0. 1.62268 0.46013 Br 0. -2.76359 -1.5077 Br 0. 2.76359 -1.5077 Cl 0. -2.61832 2.30217 Cl 0. 2.61832 2.30217 Cl -1.62738 0. 0.45007 Cl 1.62738 0. 0.45007 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 -1.622685 0.460129 2 13 0 0.000000 1.622685 0.460129 3 35 0 0.000000 -2.763588 -1.507703 4 35 0 0.000000 2.763588 -1.507703 5 17 0 0.000000 -2.618320 2.302166 6 17 0 0.000000 2.618320 2.302166 7 17 0 -1.627383 0.000000 0.450066 8 17 0 1.627383 0.000000 0.450066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245370 0.000000 3 Br 2.274648 4.807468 0.000000 4 Br 4.807468 2.274648 5.527176 0.000000 5 Cl 2.093893 4.623767 3.812637 6.593939 0.000000 6 Cl 4.623767 2.093893 6.593939 3.812637 5.236639 7 Cl 2.298170 2.298170 3.757480 3.757480 3.596421 8 Cl 2.298170 2.298170 3.757480 3.757480 3.596421 6 7 8 6 Cl 0.000000 7 Cl 3.596421 0.000000 8 Cl 3.596421 3.254766 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 1.622685 0.460129 2 13 0 0.000000 -1.622685 0.460129 3 35 0 0.000000 2.763588 -1.507703 4 35 0 0.000000 -2.763588 -1.507703 5 17 0 0.000000 2.618320 2.302166 6 17 0 0.000000 -2.618320 2.302166 7 17 0 1.627383 0.000000 0.450066 8 17 0 -1.627383 0.000000 0.450066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381774 0.2511523 0.1958184 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 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 17 No pseudopotential on this center. 8 17 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 0.1398310000D+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 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 0.2518010000D+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 **** 8 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 **** 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 825.9168077695 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-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) = -2352.41626677 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 4.48D+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 8.43D-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= 1.43D-02 2.36D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.37D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.40D-07 1.06D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.56D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 1.54D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.38D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 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) (B1) (A2) (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 -- -101.59183-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05136 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50576 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63110 0.64140 0.65059 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74052 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81569 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25845 19.15927 19.51547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290018 -0.043771 0.449385 -0.002331 0.420040 -0.004527 2 Al -0.043771 11.290018 -0.002331 0.449385 -0.004527 0.420040 3 Br 0.449385 -0.002331 6.755239 0.000005 -0.017279 -0.000003 4 Br -0.002331 0.449385 0.000005 6.755239 -0.000003 -0.017279 5 Cl 0.420040 -0.004527 -0.017279 -0.000003 16.823616 0.000022 6 Cl -0.004527 0.420040 -0.000003 -0.017279 0.000022 16.823616 7 Cl 0.199052 0.199052 -0.018076 -0.018076 -0.018412 -0.018412 8 Cl 0.199052 0.199052 -0.018076 -0.018076 -0.018412 -0.018412 7 8 1 Al 0.199052 0.199052 2 Al 0.199052 0.199052 3 Br -0.018076 -0.018076 4 Br -0.018076 -0.018076 5 Cl -0.018412 -0.018412 6 Cl -0.018412 -0.018412 7 Cl 16.884073 -0.050030 8 Cl -0.050030 16.884073 Mulliken charges: 1 1 Al 0.493080 2 Al 0.493080 3 Br -0.148864 4 Br -0.148864 5 Cl -0.185045 6 Cl -0.185045 7 Cl -0.159171 8 Cl -0.159171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493080 2 Al 0.493080 3 Br -0.148864 4 Br -0.148864 5 Cl -0.185045 6 Cl -0.185045 7 Cl -0.159171 8 Cl -0.159171 APT charges: 1 1 Al 1.822831 2 Al 1.822831 3 Br -0.516285 4 Br -0.516285 5 Cl -0.584098 6 Cl -0.584098 7 Cl -0.722448 8 Cl -0.722448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822831 2 Al 1.822831 3 Br -0.516285 4 Br -0.516285 5 Cl -0.584098 6 Cl -0.584098 7 Cl -0.722448 8 Cl -0.722448 Electronic spatial extent (au): = 2830.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1659 Tot= 0.1659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9067 YY= -116.8680 ZZ= -114.5132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5226 YY= -5.4387 ZZ= -3.0839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0402 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7086 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7943 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4152 YYYY= -3098.3866 ZZZZ= -1427.4235 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.9200 XXZZ= -330.4027 YYZZ= -767.7584 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259168077695D+02 E-N=-7.235259626753D+03 KE= 2.329922825517D+03 Symmetry A1 KE= 1.052370410395D+03 Symmetry A2 KE= 1.119186272427D+02 Symmetry B1 KE= 4.820989944612D+02 Symmetry B2 KE= 6.835347934174D+02 Exact polarizability: 78.145 0.000 117.718 0.000 0.000 118.543 Approx polarizability: 111.022 0.000 143.342 0.000 0.000 171.541 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 --- -3.8218 -2.2346 0.0035 0.0035 0.0037 1.3828 Low frequencies --- 17.2009 50.9459 78.5398 Diagonal vibrational polarizability: 41.1598341 98.5978649 73.5516654 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 -- 17.2009 50.9459 78.5398 Red. masses -- 51.6983 43.2940 42.3578 Frc consts -- 0.0090 0.0662 0.1539 IR Inten -- 0.4372 0.0000 0.0224 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 -0.03 2 13 0.00 0.00 -0.09 0.12 0.00 0.00 0.00 -0.13 -0.03 3 35 0.00 0.41 0.15 0.31 0.00 0.00 0.00 0.29 0.06 4 35 0.00 -0.41 0.15 -0.31 0.00 0.00 0.00 -0.29 0.06 5 17 0.00 -0.37 0.11 -0.61 0.00 0.00 0.00 0.55 -0.25 6 17 0.00 0.37 0.11 0.61 0.00 0.00 0.00 -0.55 -0.25 7 17 0.00 0.00 -0.39 0.00 0.12 0.00 -0.08 0.00 0.15 8 17 0.00 0.00 -0.39 0.00 -0.12 0.00 0.08 0.00 0.15 4 5 6 B2 B1 B2 Frequencies -- 98.9721 103.1896 120.5162 Red. masses -- 41.9897 37.9334 38.6292 Frc consts -- 0.2423 0.2380 0.3306 IR Inten -- 0.1725 2.7605 12.9167 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.15 -0.36 -0.25 0.00 0.00 0.00 0.28 0.01 2 13 0.00 -0.15 0.36 -0.25 0.00 0.00 0.00 0.28 -0.01 3 35 0.00 0.30 -0.15 0.21 0.00 0.00 0.00 -0.06 -0.23 4 35 0.00 0.30 0.15 0.21 0.00 0.00 0.00 -0.06 0.23 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 17 0.00 -0.17 0.00 -0.32 0.00 -0.54 0.00 0.29 0.00 8 17 0.00 -0.17 0.00 -0.32 0.00 0.54 0.00 0.29 0.00 7 8 9 B1 A2 A1 Frequencies -- 122.7398 156.7699 158.4643 Red. masses -- 34.1950 31.3210 41.2720 Frc consts -- 0.3035 0.4535 0.6106 IR Inten -- 5.9800 0.0000 5.1372 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 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 -0.17 0.22 4 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.17 0.22 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 17 -0.35 0.00 0.36 0.00 -0.38 0.00 0.02 0.00 -0.55 8 17 -0.35 0.00 -0.36 0.00 0.38 0.00 -0.02 0.00 -0.55 10 11 12 A1 A2 B2 Frequencies -- 193.9267 263.8546 278.8580 Red. masses -- 35.0485 31.0098 38.3003 Frc consts -- 0.7766 1.2720 1.7548 IR Inten -- 1.5891 0.0000 25.4516 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 0.50 0.00 0.00 0.00 0.10 0.18 2 13 0.00 -0.39 0.18 -0.50 0.00 0.00 0.00 0.10 -0.18 3 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 0.11 -0.19 4 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 0.11 0.19 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 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 -0.52 0.00 8 17 0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 -0.52 0.00 13 14 15 A1 B1 B2 Frequencies -- 308.6341 413.2083 419.9319 Red. masses -- 36.3716 29.3582 30.2082 Frc consts -- 2.0413 2.9534 3.1386 IR Inten -- 2.2082 149.1044 411.0045 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 -0.22 2 13 0.00 0.05 0.13 0.59 0.00 0.00 0.00 0.60 0.22 3 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 4 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 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 17 0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 8 17 -0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 16 17 18 A1 B2 A1 Frequencies -- 461.1620 570.2325 582.2664 Red. masses -- 29.5950 29.4404 29.3166 Frc consts -- 3.7083 5.6402 5.8561 IR Inten -- 34.5108 32.1505 277.8302 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 3 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 4 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 5 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 6 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 7 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 8 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 ------------------- - 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 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3353.431997185.844849216.40196 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) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53818 0.25115 0.19582 Zero-point vibrational energy 26314.3 (Joules/Mol) 6.28928 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.75 73.30 113.00 142.40 148.47 (Kelvin) 173.40 176.60 225.56 227.99 279.02 379.63 401.21 444.06 594.51 604.19 663.51 820.44 837.75 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033484 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.449751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.385 Vibrational 12.383 30.801 44.106 Vibration 1 0.593 1.986 6.934 Vibration 2 0.595 1.977 4.780 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.474 Vibration 5 0.605 1.947 3.393 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.636 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.442 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.252175D+16 15.401702 35.463729 Total V=0 0.102747D+21 20.011768 46.078799 Vib (Bot) 0.364715D+01 0.561953 1.293945 Vib (Bot) 1 0.120439D+02 1.080767 2.488557 Vib (Bot) 2 0.405732D+01 0.608240 1.400524 Vib (Bot) 3 0.262274D+01 0.418756 0.964221 Vib (Bot) 4 0.207400D+01 0.316809 0.729480 Vib (Bot) 5 0.198760D+01 0.298328 0.686926 Vib (Bot) 6 0.169548D+01 0.229293 0.527967 Vib (Bot) 7 0.166390D+01 0.221126 0.509163 Vib (Bot) 8 0.129084D+01 0.110872 0.255292 Vib (Bot) 9 0.127638D+01 0.105980 0.244027 Vib (Bot) 10 0.103055D+01 0.013071 0.030096 Vib (Bot) 11 0.734728D+00 -0.133873 -0.308255 Vib (Bot) 12 0.689876D+00 -0.161229 -0.371243 Vib (Bot) 13 0.613162D+00 -0.212425 -0.489127 Vib (Bot) 14 0.427137D+00 -0.369433 -0.850650 Vib (Bot) 15 0.418160D+00 -0.378658 -0.871892 Vib (Bot) 16 0.368470D+00 -0.433597 -0.998395 Vib (Bot) 17 0.269837D+00 -0.568898 -1.309936 Vib (Bot) 18 0.261111D+00 -0.583175 -1.342810 Vib (V=0) 0.148600D+06 5.172019 11.909015 Vib (V=0) 1 0.125543D+02 1.098791 2.530060 Vib (V=0) 2 0.458802D+01 0.661625 1.523448 Vib (V=0) 3 0.316998D+01 0.501056 1.153725 Vib (V=0) 4 0.263342D+01 0.420520 0.968284 Vib (V=0) 5 0.254952D+01 0.406459 0.935906 Vib (V=0) 6 0.226767D+01 0.355580 0.818753 Vib (V=0) 7 0.223740D+01 0.349743 0.805314 Vib (V=0) 8 0.188429D+01 0.275148 0.633552 Vib (V=0) 9 0.187082D+01 0.272032 0.626376 Vib (V=0) 10 0.164544D+01 0.216283 0.498010 Vib (V=0) 11 0.138872D+01 0.142615 0.328383 Vib (V=0) 12 0.135201D+01 0.130981 0.301596 Vib (V=0) 13 0.129118D+01 0.110987 0.255557 Vib (V=0) 14 0.115761D+01 0.063561 0.146354 Vib (V=0) 15 0.115181D+01 0.061381 0.141335 Vib (V=0) 16 0.112110D+01 0.049646 0.114314 Vib (V=0) 17 0.106817D+01 0.028639 0.065943 Vib (V=0) 18 0.106407D+01 0.026972 0.062104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266735D+07 6.426081 14.796598 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000008255 0.000002025 2 13 0.000000000 0.000008255 0.000002025 3 35 0.000000000 -0.000003825 0.000006707 4 35 0.000000000 0.000003825 0.000006707 5 17 0.000000000 0.000001164 -0.000013238 6 17 0.000000000 -0.000001164 -0.000013238 7 17 0.000047871 0.000000000 0.000004506 8 17 -0.000047871 0.000000000 0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047871 RMS 0.000014777 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 --- 0.00059 0.00471 0.01112 0.01632 0.01664 Eigenvalues --- 0.01971 0.02234 0.03007 0.03881 0.05399 Eigenvalues --- 0.08366 0.11795 0.13750 0.19262 0.23340 Eigenvalues --- 0.26910 0.37778 0.39085 Angle between quadratic step and forces= 65.32 degrees. ClnCor: largest displacement from symmetrization is 2.38D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.73D-30 for atom 7. TrRot= 0.000000 0.000000 0.000014 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 -3.06643 -0.00001 0.00000 -0.00041 -0.00041 -3.06684 Z1 0.86952 0.00000 0.00000 0.00000 0.00001 0.86953 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.06643 0.00001 0.00000 0.00041 0.00041 3.06684 Z2 0.86952 0.00000 0.00000 0.00000 0.00001 0.86953 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.22242 0.00000 0.00000 -0.00007 -0.00007 -5.22250 Z3 -2.84915 0.00001 0.00000 -0.00016 -0.00014 -2.84929 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.22242 0.00000 0.00000 0.00007 0.00007 5.22250 Z4 -2.84915 0.00001 0.00000 -0.00016 -0.00014 -2.84929 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -4.94791 0.00000 0.00000 -0.00145 -0.00145 -4.94935 Z5 4.35046 -0.00001 0.00000 -0.00064 -0.00062 4.34984 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.94791 0.00000 0.00000 0.00145 0.00145 4.94935 Z6 4.35046 -0.00001 0.00000 -0.00064 -0.00062 4.34984 X7 -3.07531 0.00005 0.00000 0.00058 0.00058 -3.07473 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.85050 0.00000 0.00000 0.00074 0.00075 0.85125 X8 3.07531 -0.00005 0.00000 -0.00058 -0.00058 3.07473 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.85050 0.00000 0.00000 0.00074 0.00075 0.85125 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-4.038865D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|Gen|Al2Br2Cl4|AK7611|14-Oct -2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||AlCl2 Br frequency gen no1||0,1|Al,0.,-1.62268489,0.46012863|Al,0.,1.6226848 9,0.46012863|Br,0.,-2.76358807,-1.50770327|Br,0.,2.76358807,-1.5077032 7|Cl,0.,-2.61831972,2.30216572|Cl,0.,2.61831972,2.30216572|Cl,-1.62738 319,0.,0.45006619|Cl,1.62738319,0.,0.45006619||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-2352.4162668|RMSD=5.023e-009|RMSF=1.478e-005|ZeroPoin t=0.0100226|Thermal=0.0225668|Dipole=0.,0.,0.0652871|DipoleDeriv=1.303 8035,0.,0.,0.,2.2744649,0.018823,0.,0.0289472,1.8902247,1.3038035,0.,0 .,0.,2.2744649,-0.018823,0.,-0.0289472,1.8902247,-0.2897022,0.,0.,0.,- 0.5404089,-0.2136965,0.,-0.3063645,-0.718744,-0.2897022,0.,0.,0.,-0.54 04089,0.2136965,0.,0.3063645,-0.718744,-0.3116359,0.,0.,0.,-0.5819158, 0.2333532,0.,0.3105794,-0.8587435,-0.3116359,0.,0.,0.,-0.5819158,-0.23 33532,0.,-0.3105794,-0.8587435,-0.7024654,0.,0.0189782,0.,-1.1521402,0 .,0.0086715,0.,-0.3127371,-0.7024654,0.,-0.0189782,0.,-1.1521402,0.,-0 .0086715,0.,-0.3127371|Polar=78.145123,0.,117.7179474,0.,0.,118.542766 4|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]|NImag=0||0.07913815,0.,0.15602433 ,0.,-0.01176923,0.23882029,0.03628326,0.,0.,0.07913815,0.,-0.02304005, -0.00009946,0.,0.15602433,0.,0.00009946,0.00564300,0.,0.01176923,0.238 82029,-0.00801403,0.,0.,-0.00401111,0.,0.,0.00664934,0.,-0.03666310,-0 .04995844,0.,0.00275284,-0.00003357,0.,0.04184602,0.,-0.04846057,-0.09 631162,0.,0.00243385,-0.00123349,0.,0.05627306,0.10467418,-0.00401111, 0.,0.,-0.00801403,0.,0.,0.00041981,0.,0.,0.00664934,0.,0.00275284,0.00 003357,0.,-0.03666310,0.04995844,0.,-0.00052537,-0.00042797,0.,0.04184 602,0.,-0.00243385,-0.00123349,0.,0.04846057,-0.09631162,0.,0.00042797 ,0.00081513,0.,-0.05627306,0.10467418,-0.00903705,0.,0.,-0.00459207,0. ,0.,0.00251022,0.,0.,0.00060608,0.,0.,0.00792866,0.,-0.04276457,0.0618 5178,0.,0.00314229,-0.00003433,0.,0.00204657,-0.00204415,0.,-0.0005902 2,0.00052240,0.,0.04840597,0.,0.06063032,-0.12661965,0.,-0.00259557,-0 .00157195,0.,0.00150516,-0.00704817,0.,0.00050004,-0.00008639,0.,-0.06 866445,0.13532871,-0.00459207,0.,0.,-0.00903705,0.,0.,0.00060608,0.,0. ,0.00251022,0.,0.,0.00054643,0.,0.,0.00792866,0.,0.00314229,0.00003433 ,0.,-0.04276457,-0.06185178,0.,-0.00059022,-0.00052240,0.,0.00204657,0 .00204415,0.,-0.00067308,0.00050922,0.,0.04840597,0.,0.00259557,-0.001 57195,0.,-0.06063032,-0.12661965,0.,-0.00050004,-0.00008639,0.,-0.0015 0516,-0.00704817,0.,-0.00050922,0.00107321,0.,0.06866445,0.13532871,-0 .04488357,0.02450681,-0.00020145,-0.04488357,-0.02450681,-0.00020145,0 .00091984,0.00199695,0.00058118,0.00091984,-0.00199695,0.00058118,0.00 101886,0.00238157,-0.00079717,0.00101886,-0.00238157,-0.00079717,0.106 53923,0.01433111,-0.02972587,-0.00004627,-0.01433111,-0.02972587,0.000 04627,0.00485477,-0.00443337,-0.00362591,-0.00485477,-0.00443337,0.003 62590,0.00537669,-0.00478348,0.00405764,-0.00537669,-0.00478348,-0.004 05764,0.,0.07014183,0.00018209,-0.00033085,-0.00936329,0.00018209,0.00 033085,-0.00936329,0.00254035,-0.00385707,-0.00040481,0.00254035,0.003 85707,-0.00040481,-0.00294677,0.00443899,-0.00053788,-0.00294677,-0.00 443899,-0.00053788,0.00064177,0.,0.01674134,-0.04488357,-0.02450681,0. 00020145,-0.04488357,0.02450681,0.00020145,0.00091984,-0.00199695,-0.0 0058118,0.00091984,0.00199695,-0.00058118,0.00101886,-0.00238157,0.000 79717,0.00101886,0.00238157,0.00079717,-0.02064949,0.,-0.00019310,0.10 653923,-0.01433111,-0.02972587,-0.00004627,0.01433111,-0.02972587,0.00 004627,-0.00485477,-0.00443337,-0.00362590,0.00485477,-0.00443337,0.00 362591,-0.00537669,-0.00478348,0.00405764,0.00537669,-0.00478348,-0.00 405764,0.,0.00774360,0.,0.,0.07014183,-0.00018209,-0.00033085,-0.00936 329,-0.00018209,0.00033085,-0.00936329,-0.00254035,-0.00385707,-0.0004 0481,-0.00254035,0.00385707,-0.00040481,0.00294677,0.00443899,-0.00053 788,0.00294677,-0.00443899,-0.00053788,0.00019310,0.,0.00387061,-0.000 64177,0.,0.01674134||0.,0.00000826,-0.00000202,0.,-0.00000826,-0.00000 202,0.,0.00000382,-0.00000671,0.,-0.00000382,-0.00000671,0.,-0.0000011 6,0.00001324,0.,0.00000116,0.00001324,-0.00004787,0.,-0.00000451,0.000 04787,0.,-0.00000451|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:33:50 2013.