Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72951/Gau-14740.inp -scrdir=/home/scan-user-1/run/72951/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14741. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3911241.cx1b/rwf ------------------------------------------------------ # 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=-5/1,2,3; 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; ------------------ Isomer 1 Frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 0. 2.73811 -1.82033 Cl 0. 2.73803 1.82038 Cl 0. -2.73811 -1.82033 Cl 0. -2.73803 1.82038 Br 1.75545 0. -0.00003 Br -1.75545 0. -0.00003 Al 0. 1.69289 0.00001 Al 0. -1.69289 0.00001 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 2.738112 -1.820326 2 17 0 0.000000 2.738034 1.820383 3 17 0 0.000000 -2.738112 -1.820326 4 17 0 0.000000 -2.738034 1.820383 5 35 0 1.755451 0.000000 -0.000030 6 35 0 -1.755451 0.000000 -0.000030 7 13 0 0.000000 1.692891 0.000006 8 13 0 0.000000 -1.692891 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.640709 0.000000 3 Cl 5.476224 6.575936 0.000000 4 Cl 6.575936 5.476068 3.640709 0.000000 5 Br 3.727243 3.727243 3.727243 3.727243 0.000000 6 Br 3.727243 3.727243 3.727243 3.727243 3.510902 7 Al 2.099070 2.099070 4.790344 4.790289 2.438747 8 Al 4.790344 4.790289 2.099070 2.099070 2.438747 6 7 8 6 Br 0.000000 7 Al 2.438747 0.000000 8 Al 2.438747 3.385782 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.738112 -1.820326 2 17 0 0.000000 2.738034 1.820383 3 17 0 0.000000 -2.738112 -1.820326 4 17 0 0.000000 -2.738034 1.820383 5 35 0 1.755451 0.000000 -0.000030 6 35 0 -1.755451 0.000000 -0.000030 7 13 0 0.000000 1.692891 0.000006 8 13 0 0.000000 -1.692891 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320369 0.3032018 0.2990949 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 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 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 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 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 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 **** 6 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 **** 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 basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 754.8330494341 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=37524582. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40498682 A.U. after 12 cycles Convg = 0.4785D-08 -V/T = 2.0096 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= 679 LenP2D= 3992. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=37080046. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 9.14D+01 3.49D+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= 1.04D+01 8.18D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.09D-01 1.66D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 2.13D-02 2.94D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.45D-04 3.93D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.56D-07 1.77D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.60D-10 5.66D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.36D-12 3.25D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.36D-15 1.37D-08. Inverted reduced A of dimension 105 with in-core refinement. Isotropic polarizability for W= 0.000000 105.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53539-101.53539-101.53538-101.53538 -56.15692 Alpha occ. eigenvalues -- -56.15691 -9.46913 -9.46911 -9.46909 -9.46908 Alpha occ. eigenvalues -- -7.22874 -7.22874 -7.22872 -7.22872 -7.22408 Alpha occ. eigenvalues -- -7.22407 -7.22405 -7.22405 -7.22389 -7.22387 Alpha occ. eigenvalues -- -7.22386 -7.22386 -4.24688 -4.24688 -2.80097 Alpha occ. eigenvalues -- -2.80097 -2.80014 -2.80014 -2.79793 -2.79791 Alpha occ. eigenvalues -- -0.86184 -0.84001 -0.83207 -0.83202 -0.82927 Alpha occ. eigenvalues -- -0.82912 -0.49907 -0.48964 -0.43874 -0.42807 Alpha occ. eigenvalues -- -0.42051 -0.40468 -0.40356 -0.38499 -0.37527 Alpha occ. eigenvalues -- -0.37142 -0.35735 -0.35672 -0.35374 -0.34761 Alpha occ. eigenvalues -- -0.34615 -0.34008 -0.33770 -0.33394 Alpha virt. eigenvalues -- -0.06239 -0.05580 -0.02681 0.01773 0.02037 Alpha virt. eigenvalues -- 0.02880 0.03427 0.04577 0.08881 0.11758 Alpha virt. eigenvalues -- 0.13716 0.15000 0.15846 0.17898 0.18048 Alpha virt. eigenvalues -- 0.21229 0.31489 0.32975 0.33055 0.33889 Alpha virt. eigenvalues -- 0.34229 0.34447 0.34610 0.41673 0.42740 Alpha virt. eigenvalues -- 0.42942 0.43582 0.44032 0.45712 0.46461 Alpha virt. eigenvalues -- 0.48842 0.49804 0.51605 0.53598 0.55600 Alpha virt. eigenvalues -- 0.55947 0.57227 0.60062 0.60834 0.61277 Alpha virt. eigenvalues -- 0.61978 0.62062 0.62949 0.64327 0.67417 Alpha virt. eigenvalues -- 0.68707 0.68753 0.79565 0.85135 0.85204 Alpha virt. eigenvalues -- 0.85276 0.85434 0.85526 0.85635 0.85731 Alpha virt. eigenvalues -- 0.86744 0.89074 0.90133 0.91964 0.93071 Alpha virt. eigenvalues -- 0.94720 0.95164 0.99019 1.02412 1.19997 Alpha virt. eigenvalues -- 1.20950 1.27176 1.27793 19.15568 19.88541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.835846 -0.018530 0.000052 -0.000002 -0.018503 -0.018503 2 Cl -0.018530 16.835847 -0.000002 0.000052 -0.018503 -0.018503 3 Cl 0.000052 -0.000002 16.835846 -0.018530 -0.018503 -0.018503 4 Cl -0.000002 0.000052 -0.018530 16.835847 -0.018503 -0.018503 5 Br -0.018503 -0.018503 -0.018503 -0.018503 6.765857 -0.052503 6 Br -0.018503 -0.018503 -0.018503 -0.018503 -0.052503 6.765857 7 Al 0.414171 0.414171 -0.004896 -0.004896 0.222034 0.222034 8 Al -0.004896 -0.004896 0.414171 0.414171 0.222034 0.222034 7 8 1 Cl 0.414171 -0.004896 2 Cl 0.414171 -0.004896 3 Cl -0.004896 0.414171 4 Cl -0.004896 0.414171 5 Br 0.222034 0.222034 6 Br 0.222034 0.222034 7 Al 11.317680 -0.042979 8 Al -0.042979 11.317680 Mulliken atomic charges: 1 1 Cl -0.189636 2 Cl -0.189636 3 Cl -0.189636 4 Cl -0.189636 5 Br -0.083409 6 Br -0.083409 7 Al 0.462681 8 Al 0.462681 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.189636 2 Cl -0.189636 3 Cl -0.189636 4 Cl -0.189636 5 Br -0.083409 6 Br -0.083409 7 Al 0.462681 8 Al 0.462681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.590194 2 Cl -0.590193 3 Cl -0.590194 4 Cl -0.590193 5 Br -0.656951 6 Br -0.656951 7 Al 1.837338 8 Al 1.837338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.590194 2 Cl -0.590193 3 Cl -0.590194 4 Cl -0.590193 5 Br -0.656951 6 Br -0.656951 7 Al 1.837338 8 Al 1.837338 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3294.2467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1642 YY= -117.1918 ZZ= -114.4163 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4266 YY= -5.6011 ZZ= -2.8255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0025 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.5452 YYYY= -2961.2248 ZZZZ= -1150.1075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -570.6756 XXZZ= -311.9340 YYZZ= -704.4839 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.548330494341D+02 E-N=-7.094435983921D+03 KE= 2.329922237988D+03 Symmetry A1 KE= 1.052681697938D+03 Symmetry A2 KE= 1.121479390283D+02 Symmetry B1 KE= 1.144044298246D+02 Symmetry B2 KE= 1.050688171197D+03 Exact polarizability: 88.624 0.000 123.185 0.000 0.000 104.511 Approx polarizability: 129.844 0.000 152.485 0.000 0.000 147.250 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. 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 --- -23.9106 -22.6771 -15.3948 -7.3106 0.0019 0.0032 Low frequencies --- 0.0034 65.8477 85.9750 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 Frequencies -- -7.3106 65.8477 85.7308 Red. masses -- 41.6168 34.9689 48.0170 Frc consts -- 0.0013 0.0893 0.2079 IR Inten -- 0.2963 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.36 0.28 0.50 0.00 0.00 0.42 0.00 0.00 2 17 0.00 -0.36 0.28 -0.50 0.00 0.00 -0.42 0.00 0.00 3 17 0.00 -0.36 0.28 -0.50 0.00 0.00 0.42 0.00 0.00 4 17 0.00 0.36 0.28 0.50 0.00 0.00 -0.42 0.00 0.00 5 35 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 -0.39 6 35 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.39 7 13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 89.6067 111.8152 112.2617 Red. masses -- 36.2124 43.9963 32.6669 Frc consts -- 0.1713 0.3241 0.2426 IR Inten -- 0.0000 6.0411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.45 0.14 0.43 0.00 0.00 0.00 -0.39 0.17 2 17 0.00 0.45 -0.14 0.43 0.00 0.00 0.00 0.39 0.17 3 17 0.00 -0.45 0.14 0.43 0.00 0.00 0.00 -0.39 -0.17 4 17 0.00 -0.45 -0.14 0.43 0.00 0.00 0.00 0.39 -0.17 5 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 6 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 7 13 0.00 0.20 0.00 -0.16 0.00 0.00 0.00 0.00 0.38 8 13 0.00 -0.20 0.00 -0.16 0.00 0.00 0.00 0.00 -0.38 7 8 9 B2 A2 A1 Frequencies -- 128.9547 135.2499 137.9064 Red. masses -- 40.3629 46.1116 38.7292 Frc consts -- 0.3955 0.4970 0.4340 IR Inten -- 9.8341 0.0000 7.3219 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.35 0.29 -0.35 0.00 0.00 0.00 0.37 -0.15 2 17 0.00 0.35 -0.29 -0.35 0.00 0.00 0.00 -0.37 -0.15 3 17 0.00 0.35 -0.29 0.35 0.00 0.00 0.00 -0.37 -0.15 4 17 0.00 0.35 0.29 0.35 0.00 0.00 0.00 0.37 -0.15 5 35 0.00 -0.26 0.00 0.00 -0.38 0.00 0.00 0.00 0.25 6 35 0.00 -0.26 0.00 0.00 0.38 0.00 0.00 0.00 0.25 7 13 0.00 -0.15 0.00 0.32 0.00 0.00 0.00 0.00 -0.34 8 13 0.00 -0.15 0.00 -0.32 0.00 0.00 0.00 0.00 -0.34 10 11 12 A1 A2 B2 Frequencies -- 167.6538 240.8509 258.1837 Red. masses -- 50.8699 31.3906 37.9107 Frc consts -- 0.8424 1.0729 1.4889 IR Inten -- 0.0000 0.0000 75.8524 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.13 0.29 0.01 0.00 0.00 0.00 -0.13 0.32 2 17 0.00 0.13 -0.29 0.01 0.00 0.00 0.00 -0.13 -0.32 3 17 0.00 -0.13 0.29 -0.01 0.00 0.00 0.00 -0.13 -0.32 4 17 0.00 -0.13 -0.29 -0.01 0.00 0.00 0.00 -0.13 0.32 5 35 0.45 0.00 0.00 0.00 -0.21 0.00 0.00 0.26 0.00 6 35 -0.45 0.00 0.00 0.00 0.21 0.00 0.00 0.26 0.00 7 13 0.00 -0.32 0.00 -0.68 0.00 0.00 0.00 -0.44 0.00 8 13 0.00 0.32 0.00 0.68 0.00 0.00 0.00 -0.44 0.00 13 14 15 A1 B1 B2 Frequencies -- 263.6146 369.7516 474.1838 Red. masses -- 38.3188 30.4385 30.2790 Frc consts -- 1.5689 2.4519 4.0113 IR Inten -- 0.0000 156.0354 366.4689 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.13 -0.34 0.06 0.00 0.00 0.00 0.17 -0.27 2 17 0.00 0.13 0.34 0.06 0.00 0.00 0.00 0.17 0.27 3 17 0.00 -0.13 -0.34 0.06 0.00 0.00 0.00 0.17 0.27 4 17 0.00 -0.13 0.34 0.06 0.00 0.00 0.00 0.17 -0.27 5 35 0.26 0.00 0.00 0.18 0.00 0.00 0.00 0.04 0.00 6 35 -0.26 0.00 0.00 0.18 0.00 0.00 0.00 0.04 0.00 7 13 0.00 0.40 0.00 -0.68 0.00 0.00 0.00 -0.55 0.00 8 13 0.00 -0.40 0.00 -0.68 0.00 0.00 0.00 -0.55 0.00 16 17 18 A1 B2 A1 Frequencies -- 503.0282 596.1780 604.7140 Red. masses -- 29.7993 29.1871 29.1289 Frc consts -- 4.4426 6.1121 6.2759 IR Inten -- 0.0000 0.0000 328.1262 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.16 0.24 0.00 0.13 -0.23 0.00 -0.12 0.23 2 17 0.00 -0.16 -0.24 0.00 -0.13 -0.23 0.00 0.12 0.23 3 17 0.00 0.16 0.24 0.00 0.13 0.23 0.00 0.12 0.23 4 17 0.00 0.16 -0.24 0.00 -0.13 0.23 0.00 -0.12 0.23 5 35 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 13 0.00 0.58 0.00 0.00 0.00 0.60 0.00 0.00 -0.60 8 13 0.00 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 -0.60 ------------------- - 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 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 -- 3392.135255952.278096034.00892 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 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) 0.02553 0.01455 0.01435 Rotational constants (GHZ): 0.53204 0.30320 0.29909 1 imaginary frequencies ignored. Zero-point vibrational energy 25992.1 (Joules/Mol) 6.21225 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.74 123.35 128.92 160.88 161.52 (Kelvin) 185.54 194.59 198.42 241.22 346.53 371.47 379.28 531.99 682.24 723.74 857.77 870.05 Zero-point correction= 0.009900 (Hartree/Particle) Thermal correction to Energy= 0.021670 Thermal correction to Enthalpy= 0.022615 Thermal correction to Gibbs Free Energy= -0.031079 Sum of electronic and zero-point Energies= -2352.395087 Sum of electronic and thermal Energies= -2352.383316 Sum of electronic and thermal Enthalpies= -2352.382372 Sum of electronic and thermal Free Energies= -2352.436066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.598 34.780 113.008 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.788 Vibrational 11.821 28.818 37.754 Vibration 1 0.597 1.971 4.274 Vibration 2 0.601 1.959 3.755 Vibration 3 0.602 1.957 3.669 Vibration 4 0.607 1.940 3.237 Vibration 5 0.607 1.939 3.229 Vibration 6 0.611 1.924 2.962 Vibration 7 0.613 1.918 2.870 Vibration 8 0.614 1.915 2.833 Vibration 9 0.624 1.882 2.462 Vibration 10 0.658 1.778 1.797 Vibration 11 0.667 1.749 1.674 Vibration 12 0.670 1.740 1.638 Vibration 13 0.742 1.534 1.081 Vibration 14 0.831 1.307 0.726 Vibration 15 0.858 1.243 0.651 Vibration 16 0.954 1.040 0.456 Vibration 17 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.197453D+15 14.295464 32.916522 Total V=0 0.706430D+19 18.849069 43.401586 Vib (Bot) 0.385566D+00 -0.413901 -0.953043 Vib (Bot) 1 0.313383D+01 0.496075 1.142256 Vib (Bot) 2 0.240001D+01 0.380212 0.875471 Vib (Bot) 3 0.229468D+01 0.360723 0.830595 Vib (Bot) 4 0.183099D+01 0.262685 0.604855 Vib (Bot) 5 0.182353D+01 0.260912 0.600773 Vib (Bot) 6 0.158132D+01 0.199020 0.458259 Vib (Bot) 7 0.150530D+01 0.177624 0.408994 Vib (Bot) 8 0.147527D+01 0.168873 0.388844 Vib (Bot) 9 0.120295D+01 0.080248 0.184778 Vib (Bot) 10 0.813801D+00 -0.089482 -0.206039 Vib (Bot) 11 0.752971D+00 -0.123222 -0.283729 Vib (Bot) 12 0.735485D+00 -0.133426 -0.307226 Vib (Bot) 13 0.492465D+00 -0.307624 -0.708331 Vib (Bot) 14 0.354459D+00 -0.450434 -1.037163 Vib (Bot) 15 0.325848D+00 -0.486985 -1.121323 Vib (Bot) 16 0.251446D+00 -0.599556 -1.380528 Vib (Bot) 17 0.245728D+00 -0.609545 -1.403529 Vib (V=0) 0.137944D+05 4.139704 9.532020 Vib (V=0) 1 0.367347D+01 0.565076 1.301136 Vib (V=0) 2 0.295154D+01 0.470048 1.082325 Vib (V=0) 3 0.284853D+01 0.454620 1.046802 Vib (V=0) 4 0.239803D+01 0.379854 0.874647 Vib (V=0) 5 0.239083D+01 0.378549 0.871642 Vib (V=0) 6 0.215848D+01 0.334149 0.769406 Vib (V=0) 7 0.208617D+01 0.319350 0.735330 Vib (V=0) 8 0.205770D+01 0.313382 0.721590 Vib (V=0) 9 0.180272D+01 0.255929 0.589299 Vib (V=0) 10 0.145513D+01 0.162902 0.375095 Vib (V=0) 11 0.140386D+01 0.147324 0.339226 Vib (V=0) 12 0.138935D+01 0.142811 0.328834 Vib (V=0) 13 0.120180D+01 0.079832 0.183820 Vib (V=0) 14 0.111290D+01 0.046454 0.106965 Vib (V=0) 15 0.109681D+01 0.040130 0.092402 Vib (V=0) 16 0.105967D+01 0.025169 0.057953 Vib (V=0) 17 0.105712D+01 0.024124 0.055548 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.197559D+07 6.295698 14.496379 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.000872735 0.000694217 2 17 0.000000000 -0.000872714 -0.000694278 3 17 0.000000000 0.000872735 0.000694217 4 17 0.000000000 0.000872714 -0.000694278 5 35 0.010169485 0.000000000 -0.000000079 6 35 -0.010169485 0.000000000 -0.000000079 7 13 0.000000000 0.010925082 0.000000139 8 13 0.000000000 -0.010925082 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925082 RMS 0.004332658 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 --- -0.00009 0.00574 0.01093 0.01351 0.01562 Eigenvalues --- 0.02164 0.02550 0.02950 0.03192 0.04875 Eigenvalues --- 0.09093 0.11542 0.13513 0.18644 0.26448 Eigenvalues --- 0.29429 0.39822 0.40817 Eigenvalue 1 is -8.91D-05 should be greater than 0.000000 Eigenvector: Z6 Z5 Y2 Y4 Y1 1 0.41855 0.41855 0.36892 -0.36892 -0.36891 Y3 Z3 Z1 Z2 Z4 1 0.36891 -0.15772 -0.15772 -0.15771 -0.15771 Angle between quadratic step and forces= 30.65 degrees. ClnCor: largest displacement from symmetrization is 6.60D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.90D-26 for atom 5. TrRot= 0.000000 0.000000 -0.000034 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 5.17428 -0.00087 0.00000 0.02318 0.02318 5.19746 Z1 -3.43992 0.00069 0.00000 -0.01483 -0.01487 -3.45479 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 5.17413 -0.00087 0.00000 0.02381 0.02381 5.19794 Z2 3.44003 -0.00069 0.00000 0.01456 0.01453 3.45455 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.17428 0.00087 0.00000 -0.02318 -0.02318 -5.19746 Z3 -3.43992 0.00069 0.00000 -0.01483 -0.01487 -3.45479 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.17413 0.00087 0.00000 -0.02381 -0.02381 -5.19794 Z4 3.44003 -0.00069 0.00000 0.01456 0.01453 3.45455 X5 3.31732 0.01017 0.00000 0.05276 0.05276 3.37008 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00006 0.00000 0.00000 0.00036 0.00033 0.00027 X6 -3.31732 -0.01017 0.00000 -0.05276 -0.05276 -3.37008 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.00006 0.00000 0.00000 0.00036 0.00033 0.00027 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 3.19910 0.01093 0.00000 0.06997 0.06997 3.26907 Z7 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.19910 -0.01093 0.00000 -0.06997 -0.06997 -3.26907 Z8 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.004333 0.000300 NO Maximum Displacement 0.069971 0.001800 NO RMS Displacement 0.027712 0.001200 NO Predicted change in Energy=-1.239526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 1 F requency\\0,1\Cl,0.,2.738112,-1.820326\Cl,0.,2.738034,1.820383\Cl,0.,- 2.738112,-1.820326\Cl,0.,-2.738034,1.820383\Br,1.755451,0.,-0.00003\Br ,-1.755451,0.,-0.00003\Al,0.,1.692891,0.000006\Al,0.,-1.692891,0.00000 6\\Version=EM64L-G09RevC.01\State=1-A1\HF=-2352.4049868\RMSD=4.785e-09 \RMSF=4.333e-03\ZeroPoint=0.0098999\Thermal=0.0216704\Dipole=0.,0.,-0. 0000266\DipoleDeriv=-0.3288015,0.,0.,0.,-0.6354756,0.2533024,0.,0.3625 09,-0.8063048,-0.328802,0.,0.,0.,-0.6354504,-0.2532901,0.,-0.3625015,- 0.8063264,-0.3288015,0.,0.,0.,-0.6354756,-0.2533024,0.,-0.362509,-0.80 63048,-0.328802,0.,0.,0.,-0.6354504,0.2532901,0.,0.3625015,-0.8063264, -0.7203127,0.,0.0000086,0.,-0.9869747,0.,0.0000099,0.,-0.2635653,-0.72 03127,0.,-0.0000086,0.,-0.9869747,0.,-0.0000099,0.,-0.2635653,1.377916 2,0.,0.,0.,2.2579007,-0.0000012,0.,0.0000064,1.8761965,1.3779162,0.,0. ,0.,2.2579007,0.0000012,0.,-0.0000064,1.8761965\Polar=88.6244701,0.,12 3.1851237,0.,0.,104.5109228\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\NImag=1\\0 .00840939,0.,0.05070654,0.,-0.06876769,0.12954517,0.00282293,0.,0.,0.0 0840938,0.,0.00245510,0.00208238,0.,0.05070051,0.,-0.00208191,-0.00818 635,0.,0.06876415,0.12955096,0.00062298,0.,0.,0.00077444,0.,0.,0.00840 939,0.,-0.00069691,0.00056643,0.,-0.00067259,-0.00057483,0.,0.05070654 ,0.,-0.00056643,0.00099868,0.,-0.00057477,-0.00014631,0.,0.06876769,0. 12954517,0.00077444,0.,0.,0.00062297,0.,0.,0.00282293,0.,0.,0.00840938 ,0.,-0.00067259,0.00057477,0.,-0.00069689,-0.00056642,0.,0.00245510,-0 .00208238,0.,0.05070051,0.,0.00057483,-0.00014631,0.,0.00056642,0.0009 9879,0.,0.00208191,-0.00818635,0.,-0.06876415,0.12955096,0.00082945,0. 00223604,-0.00064757,0.00082940,0.00223607,0.00064768,0.00082945,-0.00 223604,-0.00064757,0.00082940,-0.00223607,0.00064768,0.10104845,0.0052 2013,-0.00450077,0.00358956,0.00522004,-0.00450045,-0.00358976,-0.0052 2013,-0.00450077,-0.00358956,-0.00522004,-0.00450045,0.00358976,0.,0.0 6932121,-0.00273838,0.00393636,-0.00040075,0.00273851,-0.00393648,-0.0 0040099,-0.00273838,-0.00393636,-0.00040075,0.00273851,0.00393648,-0.0 0040099,-0.00000172,0.,0.01158312,0.00082945,-0.00223604,0.00064757,0. 00082940,-0.00223607,-0.00064768,0.00082945,0.00223604,0.00064757,0.00 082940,0.00223607,-0.00064768,-0.01853502,0.,-0.00000008,0.10104845,-0 .00522013,-0.00450077,0.00358956,-0.00522004,-0.00450045,-0.00358976,0 .00522013,-0.00450077,-0.00358956,0.00522004,-0.00450045,0.00358976,0. ,0.00647398,0.,0.,0.06932121,0.00273838,0.00393636,-0.00040075,-0.0027 3851,-0.00393648,-0.00040099,0.00273838,-0.00393636,-0.00040075,-0.002 73851,0.00393648,-0.00040099,0.00000008,0.,0.00330909,0.00000172,0.,0. 01158312,-0.00956843,0.,0.,-0.00956835,0.,0.,-0.00472021,0.,0.,-0.0047 2016,0.,0.,-0.04291556,0.01732307,0.00000077,-0.04291556,-0.01732307,- 0.00000077,0.08134979,0.,-0.04559619,0.06060491,0.,-0.04559077,-0.0606 0158,0.,0.00280560,0.00223992,0.,0.00280554,-0.00224010,0.02581477,-0. 02889638,-0.00000052,-0.02581477,-0.02889638,-0.00000052,0.,0.15973979 ,0.,0.06295009,-0.12002140,0.,-0.06294676,-0.12002660,0.,-0.00001839,- 0.00138828,0.,0.00001845,-0.00138850,0.00000071,-0.00000044,-0.0066443 6,-0.00000072,-0.00000044,-0.00664436,0.,-0.00000231,0.25074350,-0.004 72021,0.,0.,-0.00472016,0.,0.,-0.00956843,0.,0.,-0.00956835,0.,0.,-0.0 4291556,-0.01732307,0.00000077,-0.04291556,0.01732307,-0.00000077,0.03 305849,0.,0.,0.08134979,0.,0.00280560,-0.00223992,0.,0.00280554,0.0022 4010,0.,-0.04559619,-0.06060491,0.,-0.04559077,0.06060158,-0.02581477, -0.02889638,0.00000052,0.02581477,-0.02889638,0.00000052,0.,-0.0163712 1,-0.00000020,0.,0.15973979,0.,0.00001839,-0.00138828,0.,-0.00001845,- 0.00138850,0.,-0.06295009,-0.12002140,0.,0.06294676,-0.12002660,0.0000 0072,0.00000044,-0.00664436,-0.00000071,0.00000044,-0.00664436,0.,0.00 000020,0.00537001,0.,0.00000231,0.25074350\\0.,0.00087273,-0.00069422, 0.,0.00087271,0.00069428,0.,-0.00087273,-0.00069422,0.,-0.00087271,0.0 0069428,-0.01016949,0.,0.00000008,0.01016949,0.,0.00000008,0.,-0.01092 508,-0.00000014,0.,0.01092508,-0.00000014\\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 2 minutes 33.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:19:19 2013.