Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047379/Gau-11579.inp" -scrdir="/home/scan-user-1/run/10047379/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11580. 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-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1686570.cx1/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; ------------------------------ Al2Cl4Br2 (Trans Terminal Brs) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62231 0. Cl 1.83596 -2.62908 0. Cl -1.83596 2.62908 0. Al 0. -1.62231 0. Cl 0. 0. 1.6277 Cl 0. 0. -1.6277 Br -1.97489 -2.7509 0. Br 1.97489 2.7509 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 13 0 0.000000 1.622312 0.000000 2 17 0 1.835958 -2.629080 0.000000 3 17 0 -1.835958 2.629080 0.000000 4 13 0 0.000000 -1.622312 0.000000 5 17 0 0.000000 0.000000 1.627700 6 17 0 0.000000 0.000000 -1.627700 7 35 0 -1.974889 -2.750904 0.000000 8 35 0 1.974889 2.750904 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.630883 0.000000 3 Cl 2.093878 6.413362 0.000000 4 Al 3.244624 2.093878 4.630883 0.000000 5 Cl 2.298109 3.596138 3.596138 2.298109 0.000000 6 Cl 2.298109 3.596138 3.596138 2.298109 3.255400 7 Br 4.798459 3.812794 5.381778 2.274622 3.757269 8 Br 2.274622 5.381778 3.812794 4.798459 3.757269 6 7 8 6 Cl 0.000000 7 Br 3.757269 0.000000 8 Br 3.757269 6.772787 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 13 0 0.000000 1.622312 0.000000 2 17 0 1.835958 -2.629080 0.000000 3 17 0 -1.835958 2.629080 0.000000 4 13 0 0.000000 -1.622312 0.000000 5 17 0 0.000000 0.000000 1.627700 6 17 0 0.000000 0.000000 -1.627700 7 35 0 -1.974889 -2.750904 0.000000 8 35 0 1.974889 2.750904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236232 0.2264858 0.1891956 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 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 823.9771850936 Hartrees. Warning! Br atom 7 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) = -2352.41628799 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 1.07D+02 4.40D+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= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.39D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.72D-02 2.60D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.87D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.76D-07 1.12D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.60D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.59D-12 1.87D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.34D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 -- -101.59184-101.59182-101.53723-101.53722 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88779 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51121 -0.50850 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42996 -0.41243 -0.40891 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06383 -0.04769 -0.03204 0.01407 0.01966 Alpha virt. eigenvalues -- 0.02806 0.03038 0.05059 0.08434 0.11541 Alpha virt. eigenvalues -- 0.13246 0.14621 0.15183 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19618 0.27897 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41230 0.43386 0.44134 0.47424 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52522 0.53270 0.53315 0.53578 Alpha virt. eigenvalues -- 0.54340 0.55205 0.55382 0.58847 0.61786 Alpha virt. eigenvalues -- 0.61945 0.63476 0.63957 0.64570 0.64673 Alpha virt. eigenvalues -- 0.67046 0.68879 0.74325 0.79829 0.80542 Alpha virt. eigenvalues -- 0.81847 0.84457 0.84683 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89812 0.95094 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97988 1.05152 1.06573 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25520 1.25842 19.29834 19.41035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 -0.004647 0.419872 -0.044179 0.199171 0.199171 2 Cl -0.004647 16.823104 -0.000003 0.419872 -0.018517 -0.018517 3 Cl 0.419872 -0.000003 16.823104 -0.004647 -0.018517 -0.018517 4 Al -0.044179 0.419872 -0.004647 11.291243 0.199171 0.199171 5 Cl 0.199171 -0.018517 -0.018517 0.199171 16.883589 -0.049951 6 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.049951 16.883589 7 Br -0.001681 -0.017306 0.000002 0.448346 -0.018018 -0.018018 8 Br 0.448346 0.000002 -0.017306 -0.001681 -0.018018 -0.018018 7 8 1 Al -0.001681 0.448346 2 Cl -0.017306 0.000002 3 Cl 0.000002 -0.017306 4 Al 0.448346 -0.001681 5 Cl -0.018018 -0.018018 6 Cl -0.018018 -0.018018 7 Br 6.756489 -0.000003 8 Br -0.000003 6.756489 Mulliken charges: 1 1 Al 0.492706 2 Cl -0.183988 3 Cl -0.183988 4 Al 0.492706 5 Cl -0.158908 6 Cl -0.158908 7 Br -0.149809 8 Br -0.149809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492706 2 Cl -0.183988 3 Cl -0.183988 4 Al 0.492706 5 Cl -0.158908 6 Cl -0.158908 7 Br -0.149809 8 Br -0.149809 APT charges: 1 1 Al 1.822632 2 Cl -0.580811 3 Cl -0.580811 4 Al 1.822632 5 Cl -0.722332 6 Cl -0.722332 7 Br -0.519489 8 Br -0.519489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822632 2 Cl -0.580811 3 Cl -0.580811 4 Al 1.822632 5 Cl -0.722332 6 Cl -0.722332 7 Br -0.519489 8 Br -0.519489 Electronic spatial extent (au): = 2636.5180 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= -114.6750 YY= -116.8619 ZZ= -102.9031 XY= -0.5852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1950 YY= -5.3819 ZZ= 8.5769 XY= -0.5852 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= -1362.8739 YYYY= -3093.7939 ZZZZ= -521.5369 XXXY= -130.6729 XXXZ= 0.0000 YYYX= -137.5538 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3623 XXZZ= -322.4073 YYZZ= -572.1917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6887 N-N= 8.239771850936D+02 E-N=-7.231381782715D+03 KE= 2.329924326400D+03 Symmetry AG KE= 1.006872154976D+03 Symmetry BG KE= 1.577374053018D+02 Symmetry AU KE= 4.362799227748D+02 Symmetry BU KE= 7.290348433468D+02 Exact polarizability: 118.847 9.477 117.559 0.000 0.000 78.185 Approx polarizability: 171.729 13.479 143.149 0.000 0.000 111.088 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 --- -3.5004 -2.4150 0.0007 0.0025 0.0027 0.7437 Low frequencies --- 17.7463 49.0305 72.9456 Diagonal vibrational polarizability: 74.8426595 98.5653496 41.2783797 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 -- 17.7463 49.0305 72.9455 Red. masses -- 43.7741 46.9532 52.1440 Frc consts -- 0.0081 0.0665 0.1635 IR Inten -- 0.4804 0.0710 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.11 0.00 0.00 0.00 0.16 -0.21 -0.12 0.00 2 17 0.11 0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 3 17 0.11 0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 4 13 -0.08 0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 5 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 0.45 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 -0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9499 109.7046 117.2116 Red. masses -- 39.5868 36.5427 34.6996 Frc consts -- 0.2569 0.2591 0.2809 IR Inten -- 0.0000 0.0000 8.6740 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 3 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 13 -0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 5 17 0.00 0.00 0.04 -0.64 -0.10 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 -0.04 0.64 0.10 0.00 0.00 0.00 -0.45 7 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 8 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 7 8 9 BU BG BU Frequencies -- 119.6730 157.3945 159.7046 Red. masses -- 37.6888 31.2992 39.3924 Frc consts -- 0.3180 0.4568 0.5920 IR Inten -- 12.7621 0.0000 6.3067 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 2 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 0.00 3 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 4 13 0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 0.04 0.00 5 17 -0.06 -0.32 0.00 -0.07 0.37 0.00 0.56 0.07 0.00 6 17 -0.06 -0.32 0.00 0.07 -0.37 0.00 0.56 0.07 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6915 263.9621 280.1456 Red. masses -- 36.5331 31.0083 37.8787 Frc consts -- 0.7909 1.2729 1.7515 IR Inten -- 0.0000 0.0000 28.7441 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 2 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 0.00 3 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 4 13 -0.16 0.40 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 5 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 6 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 7 35 0.22 0.05 0.00 0.00 0.00 0.01 -0.18 -0.10 0.00 8 35 -0.22 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.9371 413.3135 421.2861 Red. masses -- 36.4788 29.3577 30.1842 Frc consts -- 2.0380 2.9548 3.1563 IR Inten -- 0.0000 149.1292 438.4532 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 -0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 2 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 3 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 4 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 7 35 -0.12 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 35 0.12 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.3991 574.1297 578.9588 Red. masses -- 29.6289 29.3883 29.3555 Frc consts -- 3.6842 5.7075 5.7974 IR Inten -- 0.0000 0.0000 316.1827 Atom AN X Y Z X Y Z X Y Z 1 13 0.27 0.60 0.00 0.57 -0.21 0.00 0.60 -0.14 0.00 2 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 3 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 0.00 4 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 5 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 7 35 0.12 0.07 0.00 0.05 0.02 0.00 -0.06 -0.03 0.00 8 35 -0.12 -0.07 0.00 -0.05 -0.02 0.00 -0.06 -0.03 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 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 -- 2893.961207968.450459539.02168 X 0.39901 0.91695 0.00000 Y 0.91695 -0.39901 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62362 0.22649 0.18920 Zero-point vibrational energy 26313.0 (Joules/Mol) 6.28895 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.53 70.54 104.95 151.00 157.84 (Kelvin) 168.64 172.18 226.46 229.78 275.80 379.78 403.07 443.05 594.67 606.14 660.97 826.04 832.99 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033489 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.384 30.800 44.127 Vibration 1 0.593 1.986 6.872 Vibration 2 0.595 1.978 4.856 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.441 0.915 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 0.253548D+16 15.404060 35.469158 Total V=0 0.103249D+21 20.013886 46.083675 Vib (Bot) 0.368460D+01 0.566390 1.304162 Vib (Bot) 1 0.116735D+02 1.067202 2.457324 Vib (Bot) 2 0.421660D+01 0.624963 1.439030 Vib (Bot) 3 0.282620D+01 0.451203 1.038934 Vib (Bot) 4 0.195357D+01 0.290828 0.669657 Vib (Bot) 5 0.186706D+01 0.271157 0.624363 Vib (Bot) 6 0.174461D+01 0.241697 0.556529 Vib (Bot) 7 0.170776D+01 0.232427 0.535184 Vib (Bot) 8 0.128547D+01 0.109063 0.251126 Vib (Bot) 9 0.126599D+01 0.102429 0.235852 Vib (Bot) 10 0.104343D+01 0.018463 0.042514 Vib (Bot) 11 0.734389D+00 -0.134074 -0.308716 Vib (Bot) 12 0.686240D+00 -0.163524 -0.376528 Vib (Bot) 13 0.614797D+00 -0.211268 -0.486463 Vib (Bot) 14 0.426995D+00 -0.369578 -0.850984 Vib (Bot) 15 0.416384D+00 -0.380506 -0.876148 Vib (Bot) 16 0.370424D+00 -0.431301 -0.993106 Vib (Bot) 17 0.266973D+00 -0.573533 -1.320608 Vib (Bot) 18 0.263475D+00 -0.579261 -1.333798 Vib (V=0) 0.150043D+06 5.176216 11.918679 Vib (V=0) 1 0.121842D+02 1.085798 2.500143 Vib (V=0) 2 0.474615D+01 0.676341 1.557333 Vib (V=0) 3 0.337009D+01 0.527642 1.214940 Vib (V=0) 4 0.251654D+01 0.400803 0.922884 Vib (V=0) 5 0.243285D+01 0.386115 0.889062 Vib (V=0) 6 0.231484D+01 0.364521 0.839341 Vib (V=0) 7 0.227945D+01 0.357831 0.823935 Vib (V=0) 8 0.187929D+01 0.273994 0.630894 Vib (V=0) 9 0.186115D+01 0.269781 0.621193 Vib (V=0) 10 0.165704D+01 0.219334 0.505034 Vib (V=0) 11 0.138844D+01 0.142527 0.328182 Vib (V=0) 12 0.134907D+01 0.130036 0.299418 Vib (V=0) 13 0.129245D+01 0.111413 0.256539 Vib (V=0) 14 0.115751D+01 0.063526 0.146274 Vib (V=0) 15 0.115067D+01 0.060952 0.140347 Vib (V=0) 16 0.112227D+01 0.050096 0.115349 Vib (V=0) 17 0.106681D+01 0.028087 0.064674 Vib (V=0) 18 0.106517D+01 0.027420 0.063136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265462D+07 6.424002 14.791810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000016782 0.000047300 0.000000000 2 17 -0.000024032 0.000011883 0.000000000 3 17 0.000024032 -0.000011883 0.000000000 4 13 0.000016782 -0.000047300 0.000000000 5 17 0.000000000 0.000000000 -0.000072521 6 17 0.000000000 0.000000000 0.000072521 7 35 0.000006077 -0.000014526 0.000000000 8 35 -0.000006077 0.000014526 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072521 RMS 0.000026995 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 --- 0.00057 0.00475 0.01078 0.01701 0.01727 Eigenvalues --- 0.01924 0.02246 0.02991 0.03873 0.05388 Eigenvalues --- 0.08364 0.11762 0.13771 0.19272 0.23292 Eigenvalues --- 0.26927 0.38043 0.38857 Angle between quadratic step and forces= 55.00 degrees. ClnCor: largest displacement from symmetrization is 2.51D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.18D-15 for atom 7. TrRot= 0.000000 0.000000 0.000000 -0.000020 0.000000 -0.000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00002 0.00000 0.00017 0.00030 0.00030 Y1 3.06573 0.00005 0.00000 0.00105 0.00105 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.46946 -0.00002 0.00000 -0.00040 -0.00060 3.46886 Y2 -4.96824 0.00001 0.00000 -0.00113 -0.00127 -4.96951 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.46946 0.00002 0.00000 0.00040 0.00060 -3.46886 Y3 4.96824 -0.00001 0.00000 0.00113 0.00127 4.96951 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00002 0.00000 -0.00017 -0.00030 -0.00030 Y4 -3.06573 -0.00005 0.00000 -0.00105 -0.00105 -3.06678 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.07591 -0.00007 0.00000 -0.00107 -0.00107 3.07483 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.07591 0.00007 0.00000 0.00107 0.00107 -3.07483 X7 -3.73200 0.00001 0.00000 0.00042 0.00021 -3.73179 Y7 -5.19846 -0.00001 0.00000 -0.00208 -0.00193 -5.20038 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73200 -0.00001 0.00000 -0.00042 -0.00021 3.73179 Y8 5.19846 0.00001 0.00000 0.00208 0.00193 5.20038 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.489456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-May-2018 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 (Trans Terminal Brs)\\0,1\Al,0.,1.622312,0.\Cl,1.835958,-2.62908,0.\Cl ,-1.835958,2.62908,0.\Al,0.,-1.622312,0.\Cl,0.,0.,1.6277\Cl,0.,0.,-1.6 277\Br,-1.974889,-2.750904,0.\Br,1.974889,2.750904,0.\\Version=ES64L-G 09RevD.01\State=1-AG\HF=-2352.416288\RMSD=4.470e-09\RMSF=2.700e-05\Zer oPoint=0.0100221\Thermal=0.0225674\Dipole=0.,0.,0.\DipoleDeriv=1.89068 42,0.0233197,0.,0.0698721,2.2732738,0.,0.,0.,1.3039388,-0.8456525,0.31 44282,0.,0.2240415,-0.5846097,0.,0.,0.,-0.3121713,-0.8456525,0.3144282 ,0.,0.2240415,-0.5846097,0.,0.,0.,-0.3121713,1.8906842,0.0233197,0.,0. 0698721,2.2732738,0.,0.,0.,1.3039388,-0.3137698,-0.0343663,0.,-0.07152 74,-1.1508565,0.,0.,0.,-0.7023697,-0.3137698,-0.0343663,0.,-0.0715274, -1.1508565,0.,0.,0.,-0.7023697,-0.7312619,-0.3033816,0.,-0.2223862,-0. 5378076,0.,0.,0.,-0.2893978,-0.731262,-0.3033816,0.,-0.2223862,-0.5378 076,0.,0.,0.,-0.2893978\Polar=118.8472204,9.4767714,117.5590834,0.,0., 78.1846827\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\NImag=0\\0.23871203,-0 .01222789,0.15619750,0.,0.,0.07919605,-0.00154344,-0.00260021,0.,0.134 48838,0.00000698,0.00315715,0.,-0.06919884,0.04928086,0.,0.,-0.0046118 5,0.,0.,0.00795735,-0.12585930,0.06112912,0.,-0.00004225,0.00056289,0. ,0.13448838,0.06233835,-0.04352888,0.,0.00056289,-0.00066195,0.,-0.069 19884,0.04928086,0.,0.,-0.00907477,0.,0.,0.00068808,0.,0.,0.00795735,0 .00562588,-0.00014599,0.,-0.12585930,0.06233835,0.,-0.00154344,0.00000 698,0.,0.23871203,-0.00014599,-0.02306123,0.,0.06112912,-0.04352888,0. ,-0.00260021,0.00315715,0.,-0.01222789,0.15619750,0.,0.,0.03629087,0., 0.,-0.00907477,0.,0.,-0.00461185,0.,0.,0.07919605,-0.00937175,-0.00024 750,0.00009979,-0.00046331,0.00438357,0.00290192,-0.00046331,0.0043835 7,-0.00290192,-0.00937175,-0.00024750,-0.00009979,0.01674260,-0.000185 68,-0.02972273,0.01434143,0.00404818,-0.00485470,-0.00540239,0.0040481 8,-0.00485470,0.00540239,-0.00018568,-0.02972273,-0.01434143,-0.000460 50,0.07016989,-0.00002967,0.02451145,-0.04490281,0.00077262,-0.0023774 5,0.00102605,-0.00077262,0.00237745,0.00102605,0.00002967,-0.02451145, -0.04490281,0.,0.,0.10653488,-0.00937175,-0.00024750,-0.00009979,-0.00 046331,0.00438357,-0.00290192,-0.00046331,0.00438357,0.00290192,-0.009 37175,-0.00024750,0.00009979,0.00386564,0.00001574,0.,0.01674260,-0.00 018568,-0.02972273,-0.01434143,0.00404818,-0.00485470,0.00540239,0.004 04818,-0.00485470,-0.00540239,-0.00018568,-0.02972273,0.01434143,0.000 01574,0.00773652,0.,-0.00046050,0.07016989,0.00002967,-0.02451145,-0.0 4490281,-0.00077262,0.00237745,0.00102605,0.00077262,-0.00237745,0.001 02605,-0.00002967,0.02451146,-0.04490281,0.,0.,-0.02060887,0.,0.,0.106 53488,-0.00125494,0.00243591,0.,-0.00704851,-0.00198737,0.,0.00093174, -0.00048915,0.,-0.09693673,-0.04809595,0.,-0.00046905,-0.00364013,-0.0 0060854,-0.00046905,-0.00364013,0.00060854,0.10536526,-0.00000617,0.00 273616,0.,0.00156418,0.00204995,0.,0.00044649,-0.00058773,0.,-0.049593 92,-0.03605523,0.,-0.00391369,-0.00437578,-0.00201174,-0.00391369,-0.0 0437578,0.00201174,0.05587993,0.04113402,0.,0.,-0.00399551,0.,0.,0.002 51094,0.,0.,0.00047815,0.,0.,-0.00799917,-0.00258463,-0.00483776,0.000 91375,0.00258463,0.00483776,0.00091375,0.,0.,0.00664192,-0.09693673,-0 .04809595,0.,0.00093174,-0.00048915,0.,-0.00704851,-0.00198737,0.,-0.0 0125494,0.00243591,0.,-0.00046905,-0.00364013,0.00060854,-0.00046905,- 0.00364013,-0.00060854,-0.00011873,-0.00046311,0.,0.10536526,-0.049593 92,-0.03605523,0.,0.00044649,-0.00058773,0.,0.00156418,0.00204995,0.,- 0.00000617,0.00273616,0.,-0.00391370,-0.00437578,0.00201174,-0.0039137 0,-0.00437578,-0.00201174,-0.00046311,-0.00052562,0.,0.05587993,0.0411 3402,0.,0.,-0.00799917,0.,0.,0.00047815,0.,0.,0.00251094,0.,0.,-0.0039 9551,0.00258463,0.00483776,0.00091375,-0.00258463,-0.00483776,0.000913 75,0.,0.,0.00053617,0.,0.,0.00664192\\0.00001678,-0.00004730,0.,0.0000 2403,-0.00001188,0.,-0.00002403,0.00001188,0.,-0.00001678,0.00004730,0 .,0.,0.,0.00007252,0.,0.,-0.00007252,-0.00000608,0.00001453,0.,0.00000 608,-0.00001453,0.\\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue May 15 15:08:24 2018.