Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66630/Gau-30244.inp -scrdir=/home/scan-user-1/run/66630/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30245. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974312.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; --------------------- lm2510_dimer4_transBr --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.50324 0.60926 0.00062 Al 1.50416 -0.60999 -0.00017 Cl -1.74541 2.68885 -0.00087 Cl -0.00081 -0.00057 1.62783 Cl 0.00033 -0.00109 -1.62757 Br -3.29224 -0.7957 0. Cl 1.74726 -2.68939 -0.00026 Br 3.29123 0.79704 0.00025 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 -1.503238 0.609258 0.000622 2 13 0 1.504156 -0.609986 -0.000165 3 17 0 -1.745409 2.688850 -0.000866 4 17 0 -0.000809 -0.000567 1.627831 5 17 0 0.000334 -0.001090 -1.627568 6 35 0 -3.292241 -0.795704 -0.000001 7 17 0 1.747258 -2.689387 -0.000259 8 35 0 3.291233 0.797040 0.000250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245146 0.000000 3 Cl 2.093646 4.630550 0.000000 4 Cl 2.297170 2.299279 3.595726 0.000000 5 Cl 2.298751 2.297972 3.595769 3.255399 0.000000 6 Br 2.274742 4.799991 3.812454 3.757074 3.757850 7 Cl 4.631067 2.093563 6.412812 3.596689 3.595389 8 Br 4.798147 2.274504 5.380215 3.758023 3.757236 6 7 8 6 Br 0.000000 7 Cl 5.383548 0.000000 8 Br 6.773401 3.813008 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503238 -0.609258 0.000622 2 13 0 -1.504156 0.609986 -0.000165 3 17 0 1.745409 -2.688850 -0.000866 4 17 0 0.000809 0.000567 1.627831 5 17 0 -0.000334 0.001090 -1.627568 6 35 0 3.292241 0.795704 -0.000001 7 17 0 -1.747258 2.689387 -0.000259 8 35 0 -3.291233 -0.797040 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237021 0.2264500 0.1891778 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 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 0.1398310000D+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 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 124 symmetry adapted basis functions of A 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 823.9777533994 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629828 A.U. after 12 cycles Convg = 0.6744D-08 -V/T = 2.0097 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 1 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 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=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.63D+01 3.64D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.40D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.79D-01 1.18D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.00D-03 1.57D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.49D-06 5.21D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.12D-08 2.51D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-14 1.90D-08. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 104.83 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59184-101.59177-101.53727-101.53717 -56.16350 Alpha occ. eigenvalues -- -56.16340 -9.52755 -9.52746 -9.47104 -9.47093 Alpha occ. eigenvalues -- -7.28553 -7.28546 -7.28466 -7.28459 -7.28122 Alpha occ. eigenvalues -- -7.28114 -7.23066 -7.23056 -7.22600 -7.22590 Alpha occ. eigenvalues -- -7.22578 -7.22568 -4.25134 -4.25124 -2.80534 Alpha occ. eigenvalues -- -2.80524 -2.80454 -2.80443 -2.80283 -2.80274 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83731 -0.83556 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50844 -0.46389 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41237 -0.40891 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37178 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06384 -0.04769 -0.03204 0.01405 0.01964 Alpha virt. eigenvalues -- 0.02806 0.03038 0.05065 0.08430 0.11543 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15185 0.16955 0.18326 Alpha virt. eigenvalues -- 0.19621 0.27902 0.32940 0.33016 0.33244 Alpha virt. eigenvalues -- 0.33677 0.35195 0.37256 0.37426 0.37832 Alpha virt. eigenvalues -- 0.41232 0.43382 0.44133 0.47423 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52525 0.53266 0.53317 0.53582 Alpha virt. eigenvalues -- 0.54344 0.55210 0.55376 0.58851 0.61787 Alpha virt. eigenvalues -- 0.61945 0.63483 0.63957 0.64567 0.64671 Alpha virt. eigenvalues -- 0.67057 0.68885 0.74324 0.79832 0.80543 Alpha virt. eigenvalues -- 0.81851 0.84458 0.84681 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89812 0.95099 0.95471 Alpha virt. eigenvalues -- 0.96899 0.97993 1.05152 1.06564 1.09194 Alpha virt. eigenvalues -- 1.14455 1.25534 1.25856 19.29811 19.41019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291073 -0.043988 0.419882 0.199489 0.198924 0.448337 2 Al -0.043988 11.290945 -0.004645 0.198791 0.199334 -0.001669 3 Cl 0.419882 -0.004645 16.823110 -0.018532 -0.018532 -0.017320 4 Cl 0.199489 0.198791 -0.018532 16.883815 -0.049961 -0.018033 5 Cl 0.198924 0.199334 -0.018532 -0.049961 16.884017 -0.018000 6 Br 0.448337 -0.001669 -0.017320 -0.018033 -0.018000 6.756571 7 Cl -0.004643 0.419909 -0.000003 -0.018489 -0.018552 0.000001 8 Br -0.001652 0.448354 0.000001 -0.017991 -0.018025 -0.000003 7 8 1 Al -0.004643 -0.001652 2 Al 0.419909 0.448354 3 Cl -0.000003 0.000001 4 Cl -0.018489 -0.017991 5 Cl -0.018552 -0.018025 6 Br 0.000001 -0.000003 7 Cl 16.822858 -0.017288 8 Br -0.017288 6.756222 Mulliken atomic charges: 1 1 Al 0.492579 2 Al 0.492969 3 Cl -0.183962 4 Cl -0.159089 5 Cl -0.159204 6 Br -0.149883 7 Cl -0.183793 8 Br -0.149617 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492579 2 Al 0.492969 3 Cl -0.183962 4 Cl -0.159089 5 Cl -0.159204 6 Br -0.149883 7 Cl -0.183793 8 Br -0.149617 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822447 2 Al 1.822618 3 Cl -0.580746 4 Cl -0.722331 5 Cl -0.722345 6 Br -0.519592 7 Cl -0.580650 8 Br -0.519401 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822447 2 Al 1.822618 3 Cl -0.580746 4 Cl -0.722331 5 Cl -0.722345 6 Br -0.519592 7 Cl -0.580650 8 Br -0.519401 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2636.4773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0081 Y= 0.0036 Z= 0.0033 Tot= 0.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9507 YY= -114.5691 ZZ= -102.9076 XY= 0.3379 XZ= 0.0043 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4749 YY= -3.0933 ZZ= 8.5682 XY= 0.3379 XZ= 0.0043 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0459 YYY= -0.0341 ZZZ= 0.0126 XYY= -0.0006 XXY= -0.0188 XXZ= 0.0052 XZZ= 0.0041 YZZ= -0.0116 YYZ= 0.0047 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.5610 YYYY= -1434.2415 ZZZZ= -521.5783 XXXY= 194.0378 XXXZ= 0.0006 YYYX= 216.0967 YYYZ= -0.0049 ZZZX= -0.0275 ZZZY= -0.0075 XXYY= -743.3204 XXZZ= -568.8060 YYZZ= -325.8197 XXYZ= -0.0197 YYXZ= -0.0055 ZZXY= 54.1743 N-N= 8.239777533994D+02 E-N=-7.231384365888D+03 KE= 2.329924407487D+03 Exact polarizability: 124.288 7.253 112.032 0.001 0.000 78.184 Approx polarizability: 156.602 19.640 158.288 -0.001 0.000 111.088 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0609 0.0032 0.0042 0.0046 1.1152 2.3756 Low frequencies --- 18.1039 49.1130 72.9906 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 A A A Frequencies -- 18.1039 49.1130 72.9905 Red. masses -- 43.7753 46.9333 52.1873 Frc consts -- 0.0085 0.0667 0.1638 IR Inten -- 0.4654 0.0679 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 2 13 0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 3 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 4 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 35 -0.21 0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 7 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 8 35 -0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 4 5 6 A A A Frequencies -- 105.0745 109.3825 117.1751 Red. masses -- 39.5531 36.5450 34.7113 Frc consts -- 0.2573 0.2576 0.2808 IR Inten -- 0.0000 0.0001 8.6571 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 -0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 -0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 4 17 0.00 0.00 0.04 -0.33 -0.56 0.00 0.00 0.00 0.45 5 17 0.00 0.00 -0.04 0.33 0.56 0.00 0.00 0.00 0.45 6 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 17 0.54 -0.22 0.00 0.00 0.00 -0.23 0.00 0.00 -0.41 8 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 119.7633 157.0305 159.5450 Red. masses -- 37.6732 31.2722 39.4040 Frc consts -- 0.3184 0.4543 0.5910 IR Inten -- 12.7548 0.0001 6.3749 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.19 0.00 0.00 0.00 0.52 -0.03 -0.18 0.00 2 13 -0.25 0.19 0.00 0.00 0.00 -0.52 -0.03 -0.18 0.00 3 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 4 17 -0.32 0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 5 17 -0.32 0.06 0.00 0.32 -0.20 0.00 0.28 0.50 0.00 6 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 7 17 0.42 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 8 35 0.04 -0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 10 11 12 A A A Frequencies -- 191.7802 263.5154 280.2105 Red. masses -- 36.5399 31.0338 37.8798 Frc consts -- 0.7918 1.2697 1.7524 IR Inten -- 0.0000 0.0008 28.6688 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 -0.30 0.00 0.00 0.00 0.50 -0.04 0.21 0.00 2 13 -0.31 0.30 0.00 0.00 0.00 -0.50 -0.04 0.21 0.00 3 17 -0.07 -0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 4 17 0.00 0.00 -0.27 0.46 -0.19 0.01 0.45 -0.25 0.00 5 17 0.00 0.00 0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 6 35 0.13 0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 7 17 0.07 0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 8 35 -0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 13 14 15 A A A Frequencies -- 307.7308 412.5832 421.1737 Red. masses -- 36.4789 29.3602 30.1826 Frc consts -- 2.0353 2.9446 3.1545 IR Inten -- 0.0002 149.9535 437.5719 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.00 0.03 0.00 0.59 0.64 -0.03 -0.03 2 13 0.10 0.11 0.00 0.03 0.00 0.59 0.64 -0.02 -0.03 3 17 0.06 -0.24 0.00 0.00 0.01 -0.04 -0.04 0.15 0.00 4 17 -0.01 0.00 0.63 -0.01 0.00 -0.38 -0.20 0.06 0.02 5 17 0.00 0.00 -0.63 -0.01 0.00 -0.38 -0.20 0.06 0.02 6 35 0.12 0.09 0.00 -0.01 0.00 -0.02 -0.11 -0.09 0.00 7 17 -0.06 0.24 0.00 0.00 0.01 -0.04 -0.04 0.16 0.00 8 35 -0.12 -0.09 0.00 -0.01 0.00 -0.02 -0.11 -0.09 0.00 16 17 18 A A A Frequencies -- 459.1679 574.4230 579.2607 Red. masses -- 29.6285 29.3880 29.3558 Frc consts -- 3.6805 5.7133 5.8035 IR Inten -- 0.0045 0.1193 316.0117 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.03 0.00 0.02 0.62 0.00 0.10 0.59 0.00 2 13 -0.66 -0.03 0.00 -0.02 -0.59 0.00 0.10 0.62 0.00 3 17 -0.04 0.09 0.00 0.04 -0.37 0.00 0.03 -0.34 0.00 4 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 5 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 0.00 6 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 7 17 0.04 -0.09 0.00 -0.04 0.35 0.00 0.03 -0.35 0.00 8 35 0.11 0.08 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 ------------------- - 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 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 -- 2893.594867969.713129539.91849 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62370 0.22645 0.18918 Zero-point vibrational energy 26306.0 (Joules/Mol) 6.28729 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.05 70.66 105.02 151.18 157.38 (Kelvin) 168.59 172.31 225.93 229.55 275.93 379.14 403.16 442.76 593.61 605.97 660.64 826.47 833.43 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= -0.034131 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.160 36.764 121.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.803 44.097 Vibration 1 0.593 1.986 6.832 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.280 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.104 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.555 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.638 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.375 Vibration 14 0.776 1.443 0.918 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500188D+16 15.699134 36.148591 Total V=0 0.203116D+21 20.307744 46.760309 Vib (Bot) 0.363418D+01 0.560407 1.290384 Vib (Bot) 1 0.114428D+02 1.058532 2.437359 Vib (Bot) 2 0.420949D+01 0.624230 1.437342 Vib (Bot) 3 0.282444D+01 0.450933 1.038311 Vib (Bot) 4 0.195120D+01 0.290302 0.668445 Vib (Bot) 5 0.187268D+01 0.272464 0.627371 Vib (Bot) 6 0.174516D+01 0.241836 0.556848 Vib (Bot) 7 0.170644D+01 0.232091 0.534409 Vib (Bot) 8 0.128859D+01 0.110116 0.253552 Vib (Bot) 9 0.126732D+01 0.102885 0.236901 Vib (Bot) 10 0.104291D+01 0.018249 0.042019 Vib (Bot) 11 0.735798D+00 -0.133242 -0.306800 Vib (Bot) 12 0.686057D+00 -0.163640 -0.376794 Vib (Bot) 13 0.615282D+00 -0.210926 -0.485674 Vib (Bot) 14 0.427986D+00 -0.368571 -0.848666 Vib (Bot) 15 0.416531D+00 -0.380353 -0.875795 Vib (Bot) 16 0.370682D+00 -0.430999 -0.992412 Vib (Bot) 17 0.266759D+00 -0.573881 -1.321410 Vib (Bot) 18 0.263258D+00 -0.579619 -1.334621 Vib (V=0) 0.147577D+06 5.169017 11.902102 Vib (V=0) 1 0.119537D+02 1.077502 2.481041 Vib (V=0) 2 0.473908D+01 0.675694 1.555844 Vib (V=0) 3 0.336836D+01 0.527418 1.214425 Vib (V=0) 4 0.251424D+01 0.400408 0.921972 Vib (V=0) 5 0.243828D+01 0.387084 0.891293 Vib (V=0) 6 0.231538D+01 0.364622 0.839573 Vib (V=0) 7 0.227818D+01 0.357589 0.823378 Vib (V=0) 8 0.188220D+01 0.274666 0.632441 Vib (V=0) 9 0.186238D+01 0.270069 0.621857 Vib (V=0) 10 0.165658D+01 0.219212 0.504753 Vib (V=0) 11 0.138961D+01 0.142892 0.329020 Vib (V=0) 12 0.134893D+01 0.129988 0.299308 Vib (V=0) 13 0.129283D+01 0.111540 0.256830 Vib (V=0) 14 0.115816D+01 0.063768 0.146831 Vib (V=0) 15 0.115077D+01 0.060987 0.140429 Vib (V=0) 16 0.112242D+01 0.050155 0.115486 Vib (V=0) 17 0.106671D+01 0.028046 0.064579 Vib (V=0) 18 0.106507D+01 0.027378 0.063041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.530957D+07 6.725059 15.485020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000032954 -0.000045642 -0.000108451 2 13 -0.000131783 0.000075277 0.000029668 3 17 -0.000013448 0.000051781 0.000008688 4 17 0.000136404 -0.000051762 -0.000055375 5 17 -0.000025276 0.000011874 0.000094028 6 35 0.000008934 0.000019881 0.000000654 7 17 0.000027790 -0.000053593 0.000019010 8 35 0.000030334 -0.000007815 0.000011777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136404 RMS 0.000058222 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 0.01080 0.01694 0.01729 Eigenvalues --- 0.01924 0.02248 0.02977 0.03866 0.05393 Eigenvalues --- 0.08342 0.11767 0.13750 0.19206 0.23283 Eigenvalues --- 0.26907 0.38081 0.38895 Angle between quadratic step and forces= 64.37 degrees. Linear search not attempted -- first point. TrRot= -0.000108 0.000156 0.000044 0.000018 0.000007 0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84071 -0.00003 0.00000 -0.00059 -0.00074 -2.84145 Y1 1.15133 -0.00005 0.00000 0.00032 0.00037 1.15170 Z1 0.00118 -0.00011 0.00000 -0.00152 -0.00146 -0.00028 X2 2.84244 -0.00013 0.00000 -0.00032 -0.00038 2.84206 Y2 -1.15271 0.00008 0.00000 -0.00001 0.00025 -1.15245 Z2 -0.00031 0.00003 0.00000 0.00050 0.00052 0.00021 X3 -3.29834 -0.00001 0.00000 -0.00272 -0.00301 -3.30135 Y3 5.08119 0.00005 0.00000 0.00031 0.00035 5.08154 Z3 -0.00164 0.00001 0.00000 0.00100 0.00107 -0.00057 X4 -0.00153 0.00014 0.00000 0.00174 0.00166 0.00013 Y4 -0.00107 -0.00005 0.00000 0.00075 0.00090 -0.00017 Z4 3.07615 -0.00006 0.00000 -0.00108 -0.00104 3.07512 X5 0.00063 -0.00003 0.00000 -0.00002 -0.00015 0.00048 Y5 -0.00206 0.00001 0.00000 0.00132 0.00148 -0.00058 Z5 -3.07566 0.00009 0.00000 0.00042 0.00046 -3.07519 X6 -6.22143 0.00001 0.00000 0.00040 0.00034 -6.22109 Y6 -1.50366 0.00002 0.00000 -0.00062 -0.00069 -1.50435 Z6 0.00000 0.00000 0.00000 -0.00038 -0.00029 -0.00029 X7 3.30184 0.00003 0.00000 0.00004 0.00012 3.30196 Y7 -5.08220 -0.00005 0.00000 -0.00036 -0.00008 -5.08229 Z7 -0.00049 0.00002 0.00000 0.00097 0.00099 0.00050 X8 6.21953 0.00003 0.00000 0.00233 0.00217 6.22170 Y8 1.50619 -0.00001 0.00000 -0.00297 -0.00259 1.50360 Z8 0.00047 0.00001 0.00000 -0.00025 -0.00025 0.00022 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003009 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-3.573270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\lm2510_dim er4_transBr\\0,1\Al,-1.503238,0.609258,0.000622\Al,1.504156,-0.609986, -0.000165\Cl,-1.745409,2.68885,-0.000866\Cl,-0.000809,-0.000567,1.6278 31\Cl,0.000334,-0.00109,-1.627568\Br,-3.292241,-0.795704,-0.000001\Cl, 1.747258,-2.689387,-0.000259\Br,3.291233,0.79704,0.00025\\Version=EM64 L-G09RevC.01\State=1-A\HF=-2352.4162983\RMSD=6.744e-09\RMSF=5.822e-05\ ZeroPoint=0.0100194\Thermal=0.0225662\Dipole=0.0031972,-0.0014318,0.00 13041\DipoleDeriv=2.2514614,-0.0764221,0.0000592,-0.1227453,1.9120442, -0.0002564,0.0002273,-0.000359,1.303836,2.2516317,-0.0764411,0.0001083 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,-0.00398804,-0.00001797,-0.00001163,-0.00799524,-0.00000015,0.0000003 2,0.00047645,0.00542638,0.00057409,0.00089617,-0.00543479,-0.00057841, 0.00089464,-0.00000015,0.00000012,0.00053459,-0.00000051,-0.00000072,0 .00250988,0.00002671,0.00001685,0.00667155\\0.00003295,0.00004564,0.00 010845,0.00013178,-0.00007528,-0.00002967,0.00001345,-0.00005178,-0.00 000869,-0.00013640,0.00005176,0.00005537,0.00002528,-0.00001187,-0.000 09403,-0.00000893,-0.00001988,-0.00000065,-0.00002779,0.00005359,-0.00 001901,-0.00003033,0.00000781,-0.00001178\\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:14:07 2012.