Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80354/Gau-3624.inp" -scrdir="/home/scan-user-1/run/80354/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3625. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5425405.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=-5,140=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 Isomer 2 Frequency -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -1.62761 Cl 0. 0. 1.62761 Br -3.2919 0.79665 0. Al -1.50373 -0.60922 0. Al 1.50373 0.60922 0. Cl -1.74751 -2.68879 0. Cl 1.74751 2.68879 0. Br 3.2919 -0.79665 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627606 2 17 0 0.000000 0.000000 1.627606 3 35 0 -3.291897 0.796650 0.000000 4 13 0 -1.503726 -0.609224 0.000000 5 13 0 1.503726 0.609224 0.000000 6 17 0 -1.747511 -2.688788 0.000000 7 17 0 1.747511 2.688788 0.000000 8 35 0 3.291897 -0.796650 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255212 0.000000 3 Br 3.757704 3.757704 0.000000 4 Al 2.298140 2.298140 2.274651 0.000000 5 Al 2.298140 2.298140 4.799284 3.244901 0.000000 6 Cl 3.596175 3.596175 3.812270 2.093805 4.631137 7 Cl 3.596175 3.596175 5.382919 4.631137 2.093805 8 Br 3.757704 3.757704 6.773843 4.799284 2.274651 6 7 8 6 Cl 0.000000 7 Cl 6.413541 0.000000 8 Br 5.382919 3.812270 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627606 2 17 0 0.000000 0.000000 -1.627606 3 35 0 0.000000 3.386921 0.000000 4 13 0 0.945828 1.318239 0.000000 5 13 0 -0.945828 -1.318239 0.000000 6 17 0 3.024389 1.066043 0.000000 7 17 0 -3.024389 -1.066043 0.000000 8 35 0 0.000000 -3.386921 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237809 0.2264056 0.1891511 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 13 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9606865092 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41631609 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662158. 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= 1.01D+02 3.23D+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= 8.96D+00 8.65D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.19D-01 1.43D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.44D-02 2.49D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 8.20D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.16D-07 1.35D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 6.51D-10 4.63D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.95D-12 2.58D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 6.00D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53722-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28467 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88779 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50849 -0.46394 -0.43351 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04772 -0.03204 0.01410 0.01972 Alpha virt. eigenvalues -- 0.02807 0.03036 0.05051 0.08434 0.11542 Alpha virt. eigenvalues -- 0.13245 0.14621 0.15184 0.16962 0.18323 Alpha virt. eigenvalues -- 0.19613 0.27900 0.32943 0.33016 0.33245 Alpha virt. eigenvalues -- 0.33675 0.35194 0.37259 0.37423 0.37829 Alpha virt. eigenvalues -- 0.41233 0.43378 0.44136 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53270 0.53315 0.53580 Alpha virt. eigenvalues -- 0.54342 0.55203 0.55377 0.58855 0.61791 Alpha virt. eigenvalues -- 0.61947 0.63478 0.63953 0.64572 0.64677 Alpha virt. eigenvalues -- 0.67046 0.68877 0.74327 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81848 0.84454 0.84683 0.84804 0.85499 Alpha virt. eigenvalues -- 0.85654 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96894 0.97989 1.05153 1.06567 1.09200 Alpha virt. eigenvalues -- 1.14461 1.25524 1.25847 19.29783 19.41005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883734 -0.049966 -0.018004 0.199128 0.199128 -0.018514 2 Cl -0.049966 16.883734 -0.018004 0.199128 0.199128 -0.018514 3 Br -0.018004 -0.018004 6.756407 0.448398 -0.001692 -0.017332 4 Al 0.199128 0.199128 0.448398 11.291419 -0.044355 0.419910 5 Al 0.199128 0.199128 -0.001692 -0.044355 11.291419 -0.004651 6 Cl -0.018514 -0.018514 -0.017332 0.419910 -0.004651 16.823058 7 Cl -0.018514 -0.018514 0.000002 -0.004651 0.419910 -0.000003 8 Br -0.018004 -0.018004 -0.000003 -0.001692 0.448398 0.000002 7 8 1 Cl -0.018514 -0.018004 2 Cl -0.018514 -0.018004 3 Br 0.000002 -0.000003 4 Al -0.004651 -0.001692 5 Al 0.419910 0.448398 6 Cl -0.000003 0.000002 7 Cl 16.823058 -0.017332 8 Br -0.017332 6.756407 Mulliken charges: 1 1 Cl -0.158987 2 Cl -0.158987 3 Br -0.149772 4 Al 0.492716 5 Al 0.492716 6 Cl -0.183956 7 Cl -0.183956 8 Br -0.149772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.158987 2 Cl -0.158987 3 Br -0.149772 4 Al 0.492716 5 Al 0.492716 6 Cl -0.183956 7 Cl -0.183956 8 Br -0.149772 APT charges: 1 1 Cl -0.722605 2 Cl -0.722605 3 Br -0.519440 4 Al 1.822736 5 Al 1.822736 6 Cl -0.580691 7 Cl -0.580691 8 Br -0.519440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722605 2 Cl -0.722605 3 Br -0.519440 4 Al 1.822736 5 Al 1.822736 6 Cl -0.580691 7 Cl -0.580691 8 Br -0.519440 Electronic spatial extent (au): = 2636.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8654 YY= -116.6764 ZZ= -102.9039 XY= -0.8532 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3835 YY= -5.1945 ZZ= 8.5780 XY= -0.8532 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.7850 YYYY= -2782.1185 ZZZZ= -521.5032 XXXY= -371.2235 XXXZ= 0.0000 YYYX= -363.4456 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8076 XXZZ= -364.0119 YYZZ= -530.7064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.7953 N-N= 8.239606865092D+02 E-N=-7.231348651541D+03 KE= 2.329924357278D+03 Symmetry AG KE= 1.006872263344D+03 Symmetry BG KE= 1.577373018877D+02 Symmetry AU KE= 4.362801439439D+02 Symmetry BU KE= 7.290346481023D+02 Exact polarizability: 109.391 -3.620 126.970 0.000 0.000 78.180 Approx polarizability: 149.212 -17.819 165.669 0.000 0.000 111.082 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0029 0.0034 0.0039 1.8476 1.9593 4.1058 Low frequencies --- 18.1144 49.0897 72.9230 Diagonal vibrational polarizability: 77.2113023 94.0666607 41.3127797 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 18.1144 49.0897 72.9229 Red. masses -- 43.7932 46.9567 52.2163 Frc consts -- 0.0085 0.0667 0.1636 IR Inten -- 0.4733 0.0720 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 2 17 0.36 -0.13 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 3 35 -0.28 -0.15 0.00 0.00 0.00 0.38 0.23 0.39 0.00 4 13 0.13 0.04 0.00 0.00 0.00 -0.16 -0.10 0.22 0.00 5 13 0.13 0.04 0.00 0.00 0.00 -0.16 0.10 -0.22 0.00 6 17 0.18 0.44 0.00 0.00 0.00 -0.55 -0.06 0.48 0.00 7 17 0.18 0.44 0.00 0.00 0.00 -0.55 0.06 -0.48 0.00 8 35 -0.28 -0.15 0.00 0.00 0.00 0.38 -0.23 -0.39 0.00 4 5 6 AG BG AU Frequencies -- 105.0551 109.6188 117.3360 Red. masses -- 39.5279 36.5412 34.6961 Frc consts -- 0.2570 0.2587 0.2814 IR Inten -- 0.0000 0.0000 8.6796 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.46 0.45 0.00 0.00 0.00 0.45 2 17 0.00 0.00 0.04 0.46 -0.45 0.00 0.00 0.00 0.45 3 35 0.09 -0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 4 13 0.27 -0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 5 13 -0.27 0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 6 17 0.34 0.48 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 17 -0.34 -0.48 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 8 35 -0.09 0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.8369 156.9027 159.7094 Red. masses -- 37.6707 31.2890 39.3971 Frc consts -- 0.3187 0.4538 0.5921 IR Inten -- 12.7532 0.0000 6.3274 Atom AN X Y Z X Y Z X Y Z 1 17 0.13 0.29 0.00 -0.28 -0.26 0.00 0.42 -0.39 0.00 2 17 0.13 0.29 0.00 0.28 0.26 0.00 0.42 -0.39 0.00 3 35 -0.22 0.01 0.00 0.00 0.00 -0.09 -0.03 0.24 0.00 4 13 0.24 0.20 0.00 0.00 0.00 0.52 -0.17 0.07 0.00 5 13 0.24 0.20 0.00 0.00 0.00 -0.52 -0.17 0.07 0.00 6 17 0.17 -0.47 0.00 0.00 0.00 -0.27 -0.22 -0.20 0.00 7 17 0.17 -0.47 0.00 0.00 0.00 0.27 -0.22 -0.20 0.00 8 35 -0.22 0.01 0.00 0.00 0.00 0.09 -0.03 0.24 0.00 10 11 12 AG BG BU Frequencies -- 191.7145 263.5415 279.9253 Red. masses -- 36.5448 31.0190 37.8681 Frc consts -- 0.7914 1.2693 1.7483 IR Inten -- 0.0000 0.0000 29.0687 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.27 0.29 0.40 0.00 0.35 0.38 0.00 2 17 0.00 0.00 -0.27 -0.29 -0.40 0.00 0.35 0.38 0.00 3 35 0.15 -0.17 0.00 0.00 0.00 0.01 0.09 -0.18 0.00 4 13 -0.36 -0.23 0.00 0.00 0.00 0.50 -0.21 0.01 0.00 5 13 0.36 0.23 0.00 0.00 0.00 -0.50 -0.21 0.01 0.00 6 17 -0.41 0.17 0.00 0.00 0.00 0.04 -0.38 0.02 0.00 7 17 0.41 -0.17 0.00 0.00 0.00 -0.04 -0.38 0.02 0.00 8 35 -0.15 0.17 0.00 0.00 0.00 -0.01 0.09 -0.18 0.00 13 14 15 AG AU BU Frequencies -- 307.7271 412.8379 421.0971 Red. masses -- 36.4769 29.3589 30.1902 Frc consts -- 2.0352 2.9481 3.1541 IR Inten -- 0.0000 149.1029 438.4061 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.10 -0.18 0.00 3 35 -0.06 0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 4 13 0.08 -0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 5 13 -0.08 0.12 0.00 0.00 0.00 0.59 0.17 0.62 0.00 6 17 0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 7 17 -0.24 0.00 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 8 35 0.06 -0.13 0.00 0.00 0.00 -0.02 0.06 -0.13 0.00 16 17 18 AG AG BU Frequencies -- 459.3230 574.1196 579.0092 Red. masses -- 29.6303 29.3894 29.3560 Frc consts -- 3.6832 5.7075 5.7985 IR Inten -- 0.0000 0.0000 316.0882 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.00 0.00 2 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.00 0.00 3 35 -0.05 0.13 0.00 -0.03 0.05 0.00 -0.03 0.06 0.00 4 13 -0.13 -0.65 0.00 0.58 -0.16 0.00 0.57 -0.24 0.00 5 13 0.13 0.65 0.00 -0.58 0.16 0.00 0.57 -0.24 0.00 6 17 0.09 0.01 0.00 -0.36 0.04 0.00 -0.34 0.05 0.00 7 17 -0.09 -0.01 0.00 0.36 -0.04 0.00 -0.34 0.05 0.00 8 35 0.05 -0.13 0.00 0.03 -0.05 0.00 -0.03 0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 13 and mass 26.98154 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.229157971.276169541.26799 X 0.21061 0.97757 0.00000 Y 0.97757 -0.21061 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) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62378 0.22641 0.18915 Zero-point vibrational energy 26305.2 (Joules/Mol) 6.28709 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.06 70.63 104.92 151.15 157.72 (Kelvin) 168.82 172.42 225.75 229.79 275.83 379.18 402.75 442.75 593.98 605.86 660.86 826.03 833.06 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023510 Thermal correction to Gibbs Free Energy= -0.033475 Sum of electronic and zero-point Energies= -2352.406297 Sum of electronic and thermal Energies= -2352.393750 Sum of electronic and thermal Enthalpies= -2352.392806 Sum of electronic and thermal Free Energies= -2352.449791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.765 119.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.383 30.803 44.093 Vibration 1 0.593 1.986 6.831 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.144 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.587 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.711 1.534 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.442 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.249737D+16 15.397483 35.454014 Total V=0 0.101378D+21 20.005944 46.065388 Vib (Bot) 0.362861D+01 0.559740 1.288849 Vib (Bot) 1 0.114362D+02 1.058280 2.436780 Vib (Bot) 2 0.421150D+01 0.624437 1.437819 Vib (Bot) 3 0.282709D+01 0.451339 1.039247 Vib (Bot) 4 0.195157D+01 0.290384 0.668633 Vib (Bot) 5 0.186855D+01 0.271505 0.625163 Vib (Bot) 6 0.174271D+01 0.241224 0.555440 Vib (Bot) 7 0.170536D+01 0.231817 0.533778 Vib (Bot) 8 0.128969D+01 0.110486 0.254404 Vib (Bot) 9 0.126595D+01 0.102415 0.235820 Vib (Bot) 10 0.104330D+01 0.018408 0.042385 Vib (Bot) 11 0.735715D+00 -0.133290 -0.306912 Vib (Bot) 12 0.686860D+00 -0.163132 -0.375625 Vib (Bot) 13 0.615291D+00 -0.210920 -0.485660 Vib (Bot) 14 0.427640D+00 -0.368922 -0.849475 Vib (Bot) 15 0.416631D+00 -0.380248 -0.875554 Vib (Bot) 16 0.370509D+00 -0.431201 -0.992878 Vib (Bot) 17 0.266980D+00 -0.573521 -1.320581 Vib (Bot) 18 0.263439D+00 -0.579321 -1.333935 Vib (V=0) 0.147300D+06 5.168201 11.900223 Vib (V=0) 1 0.119471D+02 1.077262 2.480487 Vib (V=0) 2 0.474108D+01 0.675877 1.556264 Vib (V=0) 3 0.337096D+01 0.527754 1.215199 Vib (V=0) 4 0.251460D+01 0.400469 0.922114 Vib (V=0) 5 0.243429D+01 0.386372 0.889655 Vib (V=0) 6 0.231302D+01 0.364179 0.838552 Vib (V=0) 7 0.227715D+01 0.357392 0.822924 Vib (V=0) 8 0.188322D+01 0.274902 0.632985 Vib (V=0) 9 0.186111D+01 0.269772 0.621173 Vib (V=0) 10 0.165692D+01 0.219302 0.504961 Vib (V=0) 11 0.138954D+01 0.142870 0.328971 Vib (V=0) 12 0.134957D+01 0.130197 0.299789 Vib (V=0) 13 0.129283D+01 0.111542 0.256835 Vib (V=0) 14 0.115793D+01 0.063683 0.146636 Vib (V=0) 15 0.115083D+01 0.061012 0.140485 Vib (V=0) 16 0.112232D+01 0.050115 0.115394 Vib (V=0) 17 0.106681D+01 0.028089 0.064677 Vib (V=0) 18 0.106515D+01 0.027413 0.063120 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265506D+07 6.424075 14.791979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000003285 2 17 0.000000000 0.000000000 0.000003285 3 35 0.000010429 0.000005792 0.000000000 4 13 -0.000059842 -0.000054644 0.000000000 5 13 0.000059842 0.000054644 0.000000000 6 17 0.000011848 0.000005940 0.000000000 7 17 -0.000011848 -0.000005940 0.000000000 8 35 -0.000010429 -0.000005792 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059842 RMS 0.000023972 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 0.00477 0.01079 0.01696 0.01726 Eigenvalues --- 0.01927 0.02250 0.02973 0.03873 0.05390 Eigenvalues --- 0.08339 0.11738 0.13751 0.19229 0.23283 Eigenvalues --- 0.26923 0.38043 0.38863 Angle between quadratic step and forces= 50.55 degrees. ClnCor: largest displacement from symmetrization is 8.62D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000006 0.000000 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -3.07573 0.00000 0.00000 0.00024 0.00024 -3.07549 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.07573 0.00000 0.00000 -0.00024 -0.00024 3.07549 X3 -6.22078 0.00001 0.00000 0.00043 0.00042 -6.22037 Y3 1.50545 0.00001 0.00000 0.00041 0.00034 1.50579 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.84163 -0.00006 0.00000 -0.00045 -0.00044 -2.84207 Y4 -1.15127 -0.00005 0.00000 -0.00069 -0.00072 -1.15199 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.84163 0.00006 0.00000 0.00045 0.00044 2.84207 Y5 1.15127 0.00005 0.00000 0.00069 0.00072 1.15199 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.30232 0.00001 0.00000 -0.00023 -0.00017 -3.30249 Y6 -5.08107 0.00001 0.00000 -0.00060 -0.00063 -5.08171 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.30232 -0.00001 0.00000 0.00023 0.00017 3.30249 Y7 5.08107 -0.00001 0.00000 0.00060 0.00063 5.08171 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 6.22078 -0.00001 0.00000 -0.00043 -0.00042 6.22037 Y8 -1.50545 -0.00001 0.00000 -0.00041 -0.00034 -1.50579 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-6.635220D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-16-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Is omer 2 Frequency\\0,1\Cl,0.,0.,-1.62760612\Cl,0.,0.,1.62760612\Br,-3.2 9189699,0.79665004,0.\Al,-1.50372606,-0.60922404,0.\Al,1.50372606,0.60 922404,0.\Cl,-1.74751116,-2.68878803,0.\Cl,1.74751116,2.68878803,0.\Br ,3.29189699,-0.79665004,0.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-23 52.4163161\RMSD=6.447e-09\RMSF=2.397e-05\ZeroPoint=0.0100191\Thermal=0 .0225656\Dipole=0.,0.,0.\DipoleDeriv=-1.0699333,-0.2349354,0.,-0.27198 08,-0.3953931,0.,0.,0.,-0.7024896,-1.0699333,-0.2349354,0.,-0.2719808, -0.3953931,0.,0.,0.,-0.7024896,-0.7483441,0.2154809,0.,0.2963341,-0.52 0668,0.,0.,0.,-0.2893089,2.2521859,0.0769118,0.,0.1231866,1.9122045,0. ,0.,0.,1.3038189,2.2521859,0.0769117,0.,0.1231866,1.9122045,0.,0.,0.,1 .3038189,-0.4339085,-0.0574572,0.,-0.1475399,-0.9961434,0.,0.,0.,-0.31 20204,-0.4339085,-0.0574572,0.,-0.1475399,-0.9961434,0.,0.,0.,-0.31202 04,-0.7483441,0.2154809,0.,0.2963341,-0.520668,0.,0.,0.,-0.2893089\Pol ar=124.3419683,-7.2377539,112.0189277,0.,0.,78.1797098\PG=C02H [C2(Cl1 .Cl1),SGH(Al2Br2Cl2)]\NImag=0\\0.06218177,0.01885003,0.02455725,0.,0., 0.10639600,0.00717491,0.00135646,0.,0.06218177,0.00135646,0.00441492,0 .,0.01885003,0.02455725,0.,0.,-0.02059570,0.,0.,0.10639600,-0.00644815 ,0.00149623,0.00207203,-0.00644815,0.00149623,-0.00207203,0.08911932,0 .00120819,0.00159706,0.00019997,0.00120819,0.00159706,-0.00019997,-0.0 6246068,0.05736625,0.00542342,-0.00056533,0.00089201,-0.00542342,0.000 56533,0.00089201,0.,0.,0.00664865,-0.02692263,-0.00687371,0.02266496,- 0.02692263,-0.00687371,-0.02266496,-0.07869047,0.05550445,0.,0.1592525 3,-0.00693045,-0.01206645,0.00917639,-0.00693045,-0.01206645,-0.009176 39,0.05697678,-0.05428043,0.,-0.02001826,0.23551169,0.01331259,0.00527 276,-0.04479667,-0.01331259,-0.00527276,-0.04479667,0.,0.,-0.00796466, 0.,0.,0.07892523,-0.02692263,-0.00687371,-0.02266496,-0.02692263,-0.00 687371,0.02266496,0.00302608,-0.00070032,0.,-0.01913555,-0.00989963,0. ,0.15925253,-0.00693045,-0.01206645,-0.00917639,-0.00693045,-0.0120664 5,0.00917639,0.00173517,-0.00153568,0.,-0.00989963,0.00171879,0.,-0.02 001826,0.23551169,-0.01331259,-0.00527276,-0.04479667,0.01331259,0.005 27276,-0.04479667,0.,0.,-0.00398868,0.,0.,0.03627880,0.,0.,0.07892523, -0.00130757,-0.00472577,0.00190546,-0.00130757,-0.00472577,-0.00190546 ,0.00061961,0.00509416,0.,-0.01220244,-0.01619634,0.,0.00159511,0.0012 6318,0.,0.01317417,-0.00438099,-0.00401669,0.00159053,-0.00438099,-0.0 0401669,-0.00159053,0.00154566,-0.00562177,0.,-0.01500884,-0.15730315, 0.,0.00387002,0.00002168,0.,0.01995417,0.17072655,0.00390551,0.0047009 4,0.00100451,-0.00390551,-0.00470094,0.00100451,0.,0.,0.00250973,0.,0. ,-0.00905357,0.,0.,-0.00460379,0.,0.,0.00797617,-0.00130757,-0.0047257 7,-0.00190546,-0.00130757,-0.00472577,0.00190546,-0.00038799,-0.000044 38,0.,0.00159511,0.00126318,0.,-0.01220244,-0.01619634,0.,-0.00018332, -0.00061925,0.,0.01317417,-0.00438099,-0.00401669,-0.00159053,-0.00438 099,-0.00401669,0.00159053,-0.00097977,0.00073151,0.,0.00387002,0.0000 2168,0.,-0.01500884,-0.15730315,0.,-0.00061925,-0.00052143,0.,0.019954 17,0.17072655,-0.00390551,-0.00470094,0.00100451,0.00390551,0.00470094 ,0.00100451,0.,0.,0.00047660,0.,0.,-0.00460379,0.,0.,-0.00905357,0.,0. ,0.00068584,0.,0.,0.00797617,-0.00644815,0.00149623,-0.00207203,-0.006 44815,0.00149623,0.00207203,-0.00079025,0.00019038,0.,0.00302608,0.001 73517,0.,-0.07869047,0.05697678,0.,-0.00038799,-0.00097977,0.,0.000619 61,0.00154566,0.,0.08911932,0.00120819,0.00159706,-0.00019997,0.001208 19,0.00159706,0.00019997,0.00019038,0.00014602,0.,-0.00070032,-0.00153 568,0.,0.05550445,-0.05428043,0.,-0.00004438,0.00073151,0.,0.00509416, -0.00562177,0.,-0.06246068,0.05736625,-0.00542342,0.00056533,0.0008920 1,0.00542342,-0.00056533,0.00089201,0.,0.,0.00053434,0.,0.,-0.00398868 ,0.,0.,-0.00796466,0.,0.,0.00047660,0.,0.,0.00250973,0.,0.,0.00664865\ \0.,0.,0.00000329,0.,0.,-0.00000329,-0.00001043,-0.00000579,0.,0.00005 984,0.00005464,0.,-0.00005984,-0.00005464,0.,-0.00001185,-0.00000594,0 .,0.00001185,0.00000594,0.,0.00001043,0.00000579,0.\\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 20.8 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 15:25:07 2013.