Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102502/Gau-27114.inp" -scrdir="/home/scan-user-1/run/102502/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27115. 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: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8301431.cx1b/rwf ---------------------------------------------------------------------- # 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; ---------------------------- Al2Cl4Br2 Isomer 3 Frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62234 0.4609 Al 0. -1.62234 0.4609 Cl 0. 2.62129 2.30122 Cl 0. -2.62129 2.30122 Cl 1.62797 0. 0.45364 Br 0. 2.75925 -1.50927 Br 0. -2.75925 -1.50927 Cl -1.62797 0. 0.45364 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 1.622335 0.460898 2 13 0 0.000000 -1.622335 0.460898 3 17 0 0.000000 2.621294 2.301219 4 17 0 0.000000 -2.621294 2.301219 5 17 0 1.627969 0.000000 0.453639 6 35 0 0.000000 2.759254 -1.509265 7 35 0 0.000000 -2.759254 -1.509265 8 17 0 -1.627969 0.000000 0.453639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244670 0.000000 3 Cl 2.093968 4.625491 0.000000 4 Cl 4.625491 2.093968 5.242588 0.000000 5 Cl 2.298327 2.298327 3.596528 3.596528 0.000000 6 Br 2.274671 4.804151 3.812981 6.593185 3.757227 7 Br 4.804151 2.274671 6.593185 3.812981 3.757227 8 Cl 2.298327 2.298327 3.596528 3.596528 3.255938 6 7 8 6 Br 0.000000 7 Br 5.518508 0.000000 8 Cl 3.757227 3.757227 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 1.622335 0.460898 2 13 0 0.000000 -1.622335 0.460898 3 17 0 0.000000 2.621294 2.301219 4 17 0 0.000000 -2.621294 2.301219 5 17 0 1.627969 0.000000 0.453639 6 35 0 0.000000 2.759254 -1.509265 7 35 0 0.000000 -2.759254 -1.509265 8 17 0 -1.627969 0.000000 0.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376999 0.2514792 0.1959740 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 825.8553860888 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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=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 (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) = -2352.41627833 A.U. after 11 cycles NFock= 11 Conv=0.71D-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=37666744. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.49D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.44D-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= 8.38D-05 1.90D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.45D-07 1.07D-04. 8 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.61D-10 4.01D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.10D-12 1.73D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.72D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 103 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) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53727-101.53726 -56.16351 Alpha occ. eigenvalues -- -56.16350 -9.52757 -9.52751 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23064 -7.23064 -7.22598 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25134 -4.25133 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80455 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91062 -0.88777 -0.83720 -0.83564 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51116 -0.50848 -0.46389 -0.43575 Alpha occ. eigenvalues -- -0.42582 -0.41246 -0.41197 -0.40143 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35485 -0.35257 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31972 -0.31905 Alpha virt. eigenvalues -- -0.06383 -0.04776 -0.03203 0.01410 0.01929 Alpha virt. eigenvalues -- 0.02805 0.03024 0.05142 0.08360 0.11542 Alpha virt. eigenvalues -- 0.13389 0.14622 0.14929 0.17118 0.18201 Alpha virt. eigenvalues -- 0.19691 0.27895 0.32837 0.32998 0.33493 Alpha virt. eigenvalues -- 0.33674 0.34864 0.37528 0.37707 0.37830 Alpha virt. eigenvalues -- 0.40928 0.43221 0.43770 0.47854 0.47934 Alpha virt. eigenvalues -- 0.50573 0.51291 0.52098 0.53695 0.54144 Alpha virt. eigenvalues -- 0.54397 0.55277 0.55291 0.58693 0.61774 Alpha virt. eigenvalues -- 0.61988 0.63122 0.64134 0.65056 0.65093 Alpha virt. eigenvalues -- 0.66696 0.69197 0.74007 0.79884 0.80707 Alpha virt. eigenvalues -- 0.81562 0.84437 0.84527 0.85542 0.85675 Alpha virt. eigenvalues -- 0.85764 0.86035 0.89697 0.95224 0.95317 Alpha virt. eigenvalues -- 0.97356 0.97526 1.05747 1.06511 1.09191 Alpha virt. eigenvalues -- 1.14449 1.25494 1.25837 19.16013 19.51603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290081 -0.043758 0.420010 -0.004522 0.199008 0.449318 2 Al -0.043758 11.290081 -0.004522 0.420010 0.199008 -0.002300 3 Cl 0.420010 -0.004522 16.823665 0.000022 -0.018412 -0.017265 4 Cl -0.004522 0.420010 0.000022 16.823665 -0.018412 -0.000003 5 Cl 0.199008 0.199008 -0.018412 -0.018412 16.884093 -0.018092 6 Br 0.449318 -0.002300 -0.017265 -0.000003 -0.018092 6.755317 7 Br -0.002300 0.449318 -0.000003 -0.017265 -0.018092 0.000004 8 Cl 0.199008 0.199008 -0.018412 -0.018412 -0.049916 -0.018092 7 8 1 Al -0.002300 0.199008 2 Al 0.449318 0.199008 3 Cl -0.000003 -0.018412 4 Cl -0.017265 -0.018412 5 Cl -0.018092 -0.049916 6 Br 0.000004 -0.018092 7 Br 6.755317 -0.018092 8 Cl -0.018092 16.884093 Mulliken charges: 1 1 Al 0.493155 2 Al 0.493155 3 Cl -0.185083 4 Cl -0.185083 5 Cl -0.159184 6 Br -0.148888 7 Br -0.148888 8 Cl -0.159184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493155 2 Al 0.493155 3 Cl -0.185083 4 Cl -0.185083 5 Cl -0.159184 6 Br -0.148888 7 Br -0.148888 8 Cl -0.159184 APT charges: 1 1 Al 1.822674 2 Al 1.822674 3 Cl -0.584105 4 Cl -0.584105 5 Cl -0.722247 6 Br -0.516322 7 Br -0.516322 8 Cl -0.722247 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822674 2 Al 1.822674 3 Cl -0.584105 4 Cl -0.584105 5 Cl -0.722247 6 Br -0.516322 7 Br -0.516322 8 Cl -0.722247 Electronic spatial extent (au): = 2831.1616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1721 Tot= 0.1721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9063 YY= -116.8625 ZZ= -114.5111 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5203 YY= -5.4359 ZZ= -3.0845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1478 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7376 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8687 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.6674 YYYY= -3096.0800 ZZZZ= -1428.1596 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.6036 XXZZ= -330.5792 YYZZ= -767.5733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258553860888D+02 E-N=-7.235135261123D+03 KE= 2.329921977918D+03 Symmetry A1 KE= 1.052370742142D+03 Symmetry A2 KE= 1.119186563057D+02 Symmetry B1 KE= 4.820977175102D+02 Symmetry B2 KE= 6.835348619595D+02 Exact polarizability: 78.171 0.000 117.643 0.000 0.000 118.584 Approx polarizability: 111.068 0.000 143.276 0.000 0.000 171.619 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 --- -1.4642 -0.4846 0.0021 0.0025 0.0033 3.1266 Low frequencies --- 17.5184 51.2019 78.5231 Diagonal vibrational polarizability: 41.0364966 98.6701601 71.1566850 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 -- 17.5184 51.2019 78.5231 Red. masses -- 51.7236 43.3392 42.3496 Frc consts -- 0.0094 0.0669 0.1538 IR Inten -- 0.4258 0.0000 0.0212 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 17 0.00 -0.37 0.12 0.61 0.00 0.00 0.00 0.55 -0.25 4 17 0.00 0.37 0.12 -0.61 0.00 0.00 0.00 -0.55 -0.25 5 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.15 6 35 0.00 0.41 0.15 -0.31 0.00 0.00 0.00 0.29 0.06 7 35 0.00 -0.41 0.15 0.31 0.00 0.00 0.00 -0.29 0.06 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 -- 98.7667 103.1430 120.5783 Red. masses -- 41.9840 37.9251 38.6499 Frc consts -- 0.2413 0.2377 0.3311 IR Inten -- 0.1889 2.6349 12.8933 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 -0.24 0.00 0.00 0.00 -0.28 -0.01 2 13 0.00 0.15 -0.36 -0.24 0.00 0.00 0.00 -0.28 0.01 3 17 0.00 0.38 0.25 0.02 0.00 0.00 0.00 0.37 -0.38 4 17 0.00 0.38 -0.25 0.02 0.00 0.00 0.00 0.37 0.38 5 17 0.00 0.17 0.00 -0.31 0.00 -0.55 0.00 -0.29 0.00 6 35 0.00 -0.30 0.14 0.21 0.00 0.00 0.00 0.06 0.23 7 35 0.00 -0.30 -0.14 0.21 0.00 0.00 0.00 0.06 -0.23 8 17 0.00 0.17 0.00 -0.31 0.00 0.55 0.00 -0.29 0.00 7 8 9 B1 A2 A1 Frequencies -- 122.8116 156.7197 158.3022 Red. masses -- 34.1965 31.3238 41.2201 Frc consts -- 0.3039 0.4533 0.6086 IR Inten -- 6.0644 0.0000 5.1935 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 4 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 5 17 -0.35 0.00 0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 6 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 7 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 8 17 -0.35 0.00 -0.35 0.00 0.38 0.00 0.02 0.00 0.55 10 11 12 A1 A2 B2 Frequencies -- 193.9249 263.3795 278.5637 Red. masses -- 35.0708 31.0012 38.2828 Frc consts -- 0.7771 1.2670 1.7503 IR Inten -- 1.5730 0.0000 25.9027 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 -0.11 -0.18 2 13 0.00 -0.39 0.18 -0.50 0.00 0.00 0.00 -0.11 0.18 3 17 0.00 0.14 0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 4 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 5 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 6 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 0.19 7 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 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 -- 308.3121 412.9389 419.6353 Red. masses -- 36.3738 29.3566 30.2191 Frc consts -- 2.0371 2.9494 3.1353 IR Inten -- 2.2029 149.2260 409.6901 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.04 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 0.04 0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 4 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 5 17 0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 7 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 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 -- 460.9520 570.7946 582.8418 Red. masses -- 29.5984 29.4415 29.3182 Frc consts -- 3.7054 5.6516 5.8680 IR Inten -- 34.8257 32.5781 277.5350 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 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 4 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 5 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 6 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 7 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3356.409547176.502859209.08497 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) 0.02581 0.01207 0.00941 Rotational constants (GHZ): 0.53770 0.25148 0.19597 Zero-point vibrational energy 26311.3 (Joules/Mol) 6.28855 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.21 73.67 112.98 142.10 148.40 (Kelvin) 173.48 176.70 225.48 227.76 279.01 378.94 400.79 443.59 594.13 603.76 663.21 821.25 838.58 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033468 Sum of electronic and zero-point Energies= -2352.406257 Sum of electronic and thermal Energies= -2352.393712 Sum of electronic and thermal Enthalpies= -2352.392768 Sum of electronic and thermal Free Energies= -2352.449747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.922 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.384 Vibrational 12.383 30.803 44.072 Vibration 1 0.593 1.986 6.897 Vibration 2 0.595 1.977 4.770 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.479 Vibration 5 0.605 1.947 3.394 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.930 3.056 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.639 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.503 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.247905D+16 15.394286 35.446653 Total V=0 0.100884D+21 20.003822 46.060503 Vib (Bot) 0.358756D+01 0.554799 1.277473 Vib (Bot) 1 0.118254D+02 1.072817 2.470253 Vib (Bot) 2 0.403693D+01 0.606052 1.395486 Vib (Bot) 3 0.262331D+01 0.418849 0.964436 Vib (Bot) 4 0.207840D+01 0.317728 0.731596 Vib (Bot) 5 0.198851D+01 0.298528 0.687387 Vib (Bot) 6 0.169459D+01 0.229063 0.527438 Vib (Bot) 7 0.166290D+01 0.220865 0.508561 Vib (Bot) 8 0.129127D+01 0.111017 0.255626 Vib (Bot) 9 0.127775D+01 0.106446 0.245101 Vib (Bot) 10 0.103056D+01 0.013075 0.030106 Vib (Bot) 11 0.736228D+00 -0.132988 -0.306216 Vib (Bot) 12 0.690712D+00 -0.160703 -0.370033 Vib (Bot) 13 0.613916D+00 -0.211891 -0.487897 Vib (Bot) 14 0.427503D+00 -0.369061 -0.849795 Vib (Bot) 15 0.418550D+00 -0.378253 -0.870959 Vib (Bot) 16 0.368702D+00 -0.433324 -0.997766 Vib (Bot) 17 0.269422D+00 -0.569567 -1.311477 Vib (Bot) 18 0.260702D+00 -0.583855 -1.344376 Vib (V=0) 0.145994D+06 5.164336 11.891323 Vib (V=0) 1 0.123360D+02 1.091175 2.512522 Vib (V=0) 2 0.456778D+01 0.659705 1.519027 Vib (V=0) 3 0.317053D+01 0.501132 1.153900 Vib (V=0) 4 0.263769D+01 0.421224 0.969905 Vib (V=0) 5 0.255041D+01 0.406610 0.936254 Vib (V=0) 6 0.226681D+01 0.355415 0.818374 Vib (V=0) 7 0.223644D+01 0.349557 0.804885 Vib (V=0) 8 0.188469D+01 0.275241 0.633766 Vib (V=0) 9 0.187209D+01 0.272328 0.627058 Vib (V=0) 10 0.164545D+01 0.216285 0.498016 Vib (V=0) 11 0.138996D+01 0.143003 0.329276 Vib (V=0) 12 0.135269D+01 0.131199 0.302096 Vib (V=0) 13 0.129177D+01 0.111184 0.256010 Vib (V=0) 14 0.115784D+01 0.063650 0.146559 Vib (V=0) 15 0.115206D+01 0.061476 0.141553 Vib (V=0) 16 0.112124D+01 0.049699 0.114437 Vib (V=0) 17 0.106797D+01 0.028558 0.065758 Vib (V=0) 18 0.106388D+01 0.026894 0.061927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266574D+07 6.425819 14.795994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000040608 0.000028967 2 13 0.000000000 -0.000040608 0.000028967 3 17 0.000000000 -0.000004278 -0.000029055 4 17 0.000000000 0.000004278 -0.000029055 5 17 -0.000067988 0.000000000 0.000000234 6 35 0.000000000 0.000011037 -0.000000147 7 35 0.000000000 -0.000011037 -0.000000147 8 17 0.000067988 0.000000000 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067988 RMS 0.000025973 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 --- 0.00061 0.00476 0.01112 0.01630 0.01659 Eigenvalues --- 0.01975 0.02235 0.03007 0.03870 0.05401 Eigenvalues --- 0.08334 0.11761 0.13720 0.19236 0.23333 Eigenvalues --- 0.26900 0.37848 0.39159 Angle between quadratic step and forces= 56.25 degrees. ClnCor: largest displacement from symmetrization is 3.96D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.51D-28 for atom 8. TrRot= 0.000000 0.000000 -0.000031 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 3.06577 0.00004 0.00000 0.00098 0.00098 3.06675 Z1 0.87097 0.00003 0.00000 0.00009 0.00006 0.87103 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06577 -0.00004 0.00000 -0.00098 -0.00098 -3.06675 Z2 0.87097 0.00003 0.00000 0.00009 0.00006 0.87103 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.95353 0.00000 0.00000 0.00165 0.00165 4.95518 Z3 4.34867 -0.00003 0.00000 -0.00047 -0.00050 4.34817 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.95353 0.00000 0.00000 -0.00165 -0.00165 -4.95518 Z4 4.34867 -0.00003 0.00000 -0.00047 -0.00050 4.34817 X5 3.07642 -0.00007 0.00000 -0.00101 -0.00101 3.07540 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.85725 0.00000 0.00000 0.00019 0.00016 0.85741 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 5.21423 0.00001 0.00000 0.00144 0.00144 5.21567 Z6 -2.85210 0.00000 0.00000 0.00032 0.00029 -2.85181 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.21423 -0.00001 0.00000 -0.00144 -0.00144 -5.21567 Z7 -2.85210 0.00000 0.00000 0.00032 0.00029 -2.85181 X8 -3.07642 0.00007 0.00000 0.00101 0.00101 -3.07540 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.85725 0.00000 0.00000 0.00019 0.00016 0.85741 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.336888D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\Al2Cl4Br2 Isomer 3 Frequency\\0,1\Al,0.,1.622335,0.46089 8\Al,0.,-1.622335,0.460898\Cl,0.,2.621294,2.301219\Cl,0.,-2.621294,2.3 01219\Cl,1.627969,0.,0.453639\Br,0.,2.759254,-1.509265\Br,0.,-2.759254 ,-1.509265\Cl,-1.627969,0.,0.453639\\Version=ES64L-G09RevD.01\State=1- A1\HF=-2352.4162783\RMSD=7.113e-09\RMSF=2.597e-05\ZeroPoint=0.0100214\ Thermal=0.0225665\Dipole=0.,0.,0.067728\DipoleDeriv=1.3040523,0.,0.,0. ,2.2734953,-0.0183446,0.,-0.0290685,1.8904758,1.3040522,0.,0.,0.,2.273 4953,0.0183447,0.,0.0290685,1.8904758,-0.3115039,0.,0.,0.,-0.582871,-0 .2340633,0.,-0.3110404,-0.85794,-0.3115039,0.,0.,0.,-0.582871,0.234063 3,0.,0.3110404,-0.85794,-0.7029634,0.,-0.019927,0.,-1.1507411,0.,-0.00 95233,0.,-0.3130379,-0.2895849,0.,0.,0.,-0.5398832,0.2130944,0.,0.3057 845,-0.7194979,-0.2895849,0.,0.,0.,-0.5398832,-0.2130944,0.,-0.3057845 ,-0.7194979,-0.7029634,0.,0.019927,0.,-1.1507411,0.,0.0095233,0.,-0.31 30379\Polar=78.1710309,0.,117.6434182,0.,0.,118.5842581\PG=C02V [SGV(A l2Br2Cl2),SGV'(Cl2)]\NImag=0\\0.07903378,0.,0.15592834,0.,0.01204605,0 .23907077,0.03628386,0.,0.,0.07903378,0.,-0.02306365,0.00012311,0.,0.1 5592834,0.,-0.00012311,0.00567639,0.,-0.01204605,0.23907077,-0.0091030 4,0.,0.,-0.00458637,0.,0.,0.00801225,0.,-0.04302942,-0.06211138,0.,0.0 0314253,0.00003823,0.,0.04869088,0.,-0.06091294,-0.12682020,0.,0.00258 855,-0.00156465,0.,0.06893916,0.13549331,-0.00458637,0.,0.,-0.00910304 ,0.,0.,0.00054579,0.,0.,0.00801225,0.,0.00314253,-0.00003823,0.,-0.043 02942,0.06211138,0.,-0.00067151,-0.00051138,0.,0.04869088,0.,-0.002588 55,-0.00156465,0.,0.06091294,-0.12682020,0.,0.00051138,0.00107107,0.,- 0.06893916,0.13549331,-0.04480338,0.02440505,0.00013630,-0.04480338,-0 .02440505,0.00013630,0.00100987,0.00237848,0.00078248,0.00100987,-0.00 237848,0.00078248,0.10631764,0.01428207,-0.02960754,0.00007867,-0.0142 8207,-0.02960754,-0.00007867,0.00536683,-0.00478815,-0.00403707,-0.005 36683,-0.00478815,0.00403707,0.,0.06984710,-0.00025342,0.00038719,-0.0 0930420,-0.00025342,-0.00038719,-0.00930420,0.00293477,-0.00443596,-0. 00052676,0.00293477,0.00443596,-0.00052676,-0.00049321,0.,0.01664202,- 0.00801832,0.,0.,-0.00400315,0.,0.,0.00250745,0.,0.,0.00060418,0.,0.,0 .00090682,0.00483081,-0.00253112,0.00667682,0.,-0.03650559,0.04985444, 0.,0.00274287,0.00003134,0.,0.00203211,-0.00153039,0.,-0.00058830,0.00 049886,0.00199839,-0.00438830,0.00385845,0.,0.04163702,0.,0.04835978,- 0.09651179,0.,-0.00244438,-0.00124211,0.,0.00201919,-0.00704065,0.,0.0 0052466,-0.00008536,-0.00057581,0.00363440,-0.00042362,0.,-0.05614960, 0.10490631,-0.00400315,0.,0.,-0.00801832,0.,0.,0.00060418,0.,0.,0.0025 0745,0.,0.,0.00090682,-0.00483081,-0.00253112,0.00041937,0.,0.,0.00667 682,0.,0.00274287,-0.00003134,0.,-0.03650559,-0.04985444,0.,-0.0005883 0,-0.00049886,0.,0.00203211,0.00153039,-0.00199839,-0.00438830,-0.0038 5845,0.,-0.00054150,0.00042155,0.,0.04163702,0.,0.00244438,-0.00124211 ,0.,-0.04835978,-0.09651179,0.,-0.00052466,-0.00008536,0.,-0.00201919, -0.00704065,-0.00057581,-0.00363440,-0.00042362,0.,-0.00042155,0.00082 085,0.,0.05614960,0.10490631,-0.04480338,-0.02440505,-0.00013630,-0.04 480338,0.02440505,-0.00013630,0.00100987,-0.00237848,-0.00078248,0.001 00987,0.00237848,-0.00078248,-0.02054426,0.,0.00019274,0.00090682,-0.0 0199839,0.00057581,0.00090682,0.00199839,0.00057581,0.10631764,-0.0142 8207,-0.02960754,0.00007867,0.01428207,-0.02960754,-0.00007867,-0.0053 6683,-0.00478815,-0.00403707,0.00536683,-0.00478815,0.00403707,0.,0.00 772088,0.,-0.00483081,-0.00438830,0.00363440,0.00483081,-0.00438830,-0 .00363440,0.,0.06984710,0.00025342,0.00038719,-0.00930420,0.00025342,- 0.00038719,-0.00930420,-0.00293477,-0.00443596,-0.00052676,-0.00293477 ,0.00443596,-0.00052676,-0.00019274,0.,0.00386715,0.00253112,0.0038584 5,-0.00042362,0.00253112,-0.00385845,-0.00042362,0.00049321,0.,0.01664 202\\0.,-0.00004061,-0.00002897,0.,0.00004061,-0.00002897,0.,0.0000042 8,0.00002905,0.,-0.00000428,0.00002905,0.00006799,0.,-0.00000023,0.,-0 .00001104,0.00000015,0.,0.00001104,0.00000015,-0.00006799,0.,-0.000000 23\\\@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 2 minutes 42.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 18:15:37 2014.