Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106855/Gau-22229.inp" -scrdir="/home/scan-user-1/run/106855/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22230. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9002541.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- LL_isomer_2_OPT_frequency ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50397 -0.60936 0. Al -1.50397 0.60936 0. Cl 0. 0. -1.62749 Cl 0. 0. 1.62749 Cl -1.74791 2.68906 0. Cl 1.74791 -2.68906 0. Br -3.29181 -0.79694 0. Br 3.29181 0.79694 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 1.503971 -0.609355 0.000000 2 13 0 -1.503971 0.609355 0.000000 3 17 0 0.000000 0.000000 -1.627494 4 17 0 0.000000 0.000000 1.627494 5 17 0 -1.747908 2.689061 0.000000 6 17 0 1.747908 -2.689061 0.000000 7 35 0 -3.291807 -0.796938 0.000000 8 35 0 3.291807 0.796938 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245454 0.000000 3 Cl 2.298256 2.298256 0.000000 4 Cl 2.298256 2.298256 3.254988 0.000000 5 Cl 4.631875 2.093963 3.596522 3.596522 0.000000 6 Cl 2.093963 4.631875 3.596522 3.596522 6.414432 7 Br 4.799445 2.274647 3.757638 3.757638 3.812587 8 Br 2.274647 4.799445 3.757638 3.757638 5.383201 6 7 8 6 Cl 0.000000 7 Br 5.383201 0.000000 8 Br 3.812587 6.773803 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 1.622727 0.000000 2 13 0 0.000000 -1.622727 0.000000 3 17 0 0.000000 0.000000 1.627494 4 17 0 0.000000 0.000000 -1.627494 5 17 0 1.835905 -2.629769 0.000000 6 17 0 -1.835905 2.629769 0.000000 7 35 0 -1.974733 -2.751642 0.000000 8 35 0 1.974733 2.751642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236595 0.2264037 0.1891350 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 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 0.1398310000D+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 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 823.9093980173 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= 5.62D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) = -2352.41630097 A.U. after 11 cycles NFock= 11 Conv=0.79D-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=37662844. 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 4.41D+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 8.71D-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= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.97D-05 1.91D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.81D-07 1.12D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.73D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.83D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 104 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 -- -101.59184-101.59182-101.53722-101.53721 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52757 -9.52751 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91065 -0.88776 -0.83726 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51121 -0.50846 -0.46392 -0.43350 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40892 -0.40141 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04774 -0.03207 0.01407 0.01969 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05053 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15179 0.16955 0.18326 Alpha virt. eigenvalues -- 0.19619 0.27903 0.32944 0.33016 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37259 0.37427 0.37831 Alpha virt. eigenvalues -- 0.41235 0.43379 0.44139 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53265 0.53312 0.53582 Alpha virt. eigenvalues -- 0.54343 0.55205 0.55375 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63469 0.63953 0.64569 0.64675 Alpha virt. eigenvalues -- 0.67038 0.68873 0.74311 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81849 0.84457 0.84683 0.84805 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86735 0.89809 0.95091 0.95461 Alpha virt. eigenvalues -- 0.96888 0.97986 1.05150 1.06556 1.09193 Alpha virt. eigenvalues -- 1.14455 1.25513 1.25835 19.29796 19.41001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291029 -0.044078 0.199126 0.199126 -0.004636 0.419804 2 Al -0.044078 11.291029 0.199126 0.199126 0.419804 -0.004636 3 Cl 0.199126 0.199126 16.883903 -0.049999 -0.018503 -0.018503 4 Cl 0.199126 0.199126 -0.049999 16.883903 -0.018503 -0.018503 5 Cl -0.004636 0.419804 -0.018503 -0.018503 16.823205 -0.000003 6 Cl 0.419804 -0.004636 -0.018503 -0.018503 -0.000003 16.823205 7 Br -0.001676 0.448331 -0.018006 -0.018006 -0.017319 0.000001 8 Br 0.448331 -0.001676 -0.018006 -0.018006 0.000001 -0.017319 7 8 1 Al -0.001676 0.448331 2 Al 0.448331 -0.001676 3 Cl -0.018006 -0.018006 4 Cl -0.018006 -0.018006 5 Cl -0.017319 0.000001 6 Cl 0.000001 -0.017319 7 Br 6.756471 -0.000003 8 Br -0.000003 6.756471 Mulliken charges: 1 1 Al 0.492975 2 Al 0.492975 3 Cl -0.159136 4 Cl -0.159136 5 Cl -0.184046 6 Cl -0.184046 7 Br -0.149792 8 Br -0.149792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492975 2 Al 0.492975 3 Cl -0.159136 4 Cl -0.159136 5 Cl -0.184046 6 Cl -0.184046 7 Br -0.149792 8 Br -0.149792 APT charges: 1 1 Al 1.822713 2 Al 1.822713 3 Cl -0.722326 4 Cl -0.722326 5 Cl -0.580843 6 Cl -0.580843 7 Br -0.519543 8 Br -0.519543 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822713 2 Al 1.822713 3 Cl -0.722326 4 Cl -0.722326 5 Cl -0.580843 6 Cl -0.580843 7 Br -0.519543 8 Br -0.519543 Electronic spatial extent (au): = 2637.1566 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= -114.6738 YY= -116.8675 ZZ= -102.9071 XY= -0.5828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1910 YY= -5.3847 ZZ= 8.5757 XY= -0.5828 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= -1362.7355 YYYY= -3095.3926 ZZZZ= -521.4793 XXXY= -130.6653 XXXZ= 0.0000 YYYX= -137.5363 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5871 XXZZ= -322.3692 YYZZ= -572.4223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6897 N-N= 8.239093980173D+02 E-N=-7.231245441578D+03 KE= 2.329923461717D+03 Symmetry AG KE= 1.006872050444D+03 Symmetry BG KE= 1.577370720440D+02 Symmetry AU KE= 4.362802656410D+02 Symmetry BU KE= 7.290340735882D+02 Exact polarizability: 118.846 9.479 117.572 0.000 0.000 78.182 Approx polarizability: 171.727 13.484 143.200 0.000 0.000 111.073 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 --- -0.6520 -0.0026 -0.0022 -0.0014 0.2697 2.6284 Low frequencies --- 18.3547 49.2281 72.9077 Diagonal vibrational polarizability: 71.1985953 98.6781429 41.1841302 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 -- 18.3547 49.2281 72.9077 Red. masses -- 43.7736 46.9705 52.2143 Frc consts -- 0.0087 0.0671 0.1635 IR Inten -- 0.4677 0.0742 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 13 -0.08 0.11 0.00 0.00 0.00 0.16 0.21 0.12 0.00 3 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 17 -0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 17 0.11 0.46 0.00 0.00 0.00 0.55 0.33 0.35 0.00 6 17 0.11 0.46 0.00 0.00 0.00 0.55 -0.33 -0.35 0.00 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 -- 104.9487 109.2437 117.4981 Red. masses -- 39.5269 36.5422 34.6925 Frc consts -- 0.2565 0.2569 0.2822 IR Inten -- 0.0000 0.0000 8.6316 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 13 -0.29 0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.64 0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 -0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 6 17 0.00 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 7 35 -0.22 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.22 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.7005 157.3281 159.4057 Red. masses -- 37.6756 31.3081 39.3978 Frc consts -- 0.3181 0.4566 0.5898 IR Inten -- 12.7394 0.0000 6.3597 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 13 0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 0.04 0.00 3 17 -0.06 -0.32 0.00 0.07 -0.38 0.00 0.56 0.07 0.00 4 17 -0.06 -0.32 0.00 -0.07 0.38 0.00 0.56 0.07 0.00 5 17 0.42 0.28 0.00 0.00 0.00 0.27 -0.06 0.29 0.00 6 17 0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 0.29 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 -- 191.6906 263.4684 279.8311 Red. masses -- 36.5450 30.9995 37.8711 Frc consts -- 0.7912 1.2678 1.7472 IR Inten -- 0.0000 0.0000 29.1831 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 13 0.16 -0.40 0.00 0.00 0.00 -0.50 0.18 -0.11 0.00 3 17 0.00 0.00 -0.27 0.00 0.50 0.00 -0.06 0.51 0.00 4 17 0.00 0.00 0.27 0.00 -0.50 0.00 -0.06 0.51 0.00 5 17 0.43 -0.10 0.00 0.00 0.00 -0.04 0.32 -0.21 0.00 6 17 -0.43 0.10 0.00 0.00 0.00 0.04 0.32 -0.21 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 -- 307.7539 412.9589 421.1191 Red. masses -- 36.4754 29.3560 30.1926 Frc consts -- 2.0354 2.9496 3.1547 IR Inten -- 0.0000 149.1387 438.1567 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 13 0.14 0.05 0.00 0.00 0.00 0.59 0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 5 17 0.20 -0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 0.00 6 17 -0.20 0.14 0.00 0.00 0.00 -0.04 0.13 -0.09 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 -- 459.2268 574.6467 579.4816 Red. masses -- 29.6326 29.3901 29.3574 Frc consts -- 3.6819 5.7181 5.8083 IR Inten -- 0.0000 0.0000 316.1383 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 13 -0.27 -0.60 0.00 -0.57 0.21 0.00 0.60 -0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 0.01 0.00 5 17 -0.07 0.06 0.00 0.32 -0.17 0.00 -0.31 0.16 0.00 6 17 0.07 -0.06 0.00 -0.32 0.17 0.00 -0.31 0.16 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 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 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 -- 2893.792377971.341809542.07910 X 0.39879 0.91704 0.00000 Y 0.91704 -0.39879 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): 0.62366 0.22640 0.18914 Zero-point vibrational energy 26310.6 (Joules/Mol) 6.28839 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.41 70.83 104.90 151.00 157.18 (Kelvin) 169.05 172.22 226.36 229.35 275.80 379.07 402.61 442.79 594.15 605.90 660.72 826.79 833.74 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033462 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393734 Sum of electronic and thermal Enthalpies= -2352.392790 Sum of electronic and thermal Free Energies= -2352.449763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.910 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.802 44.067 Vibration 1 0.593 1.986 6.805 Vibration 2 0.595 1.978 4.848 Vibration 3 0.599 1.967 4.073 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.141 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.582 Vibration 9 0.621 1.892 2.557 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.246174D+16 15.391242 35.439645 Total V=0 0.100152D+21 20.000658 46.053218 Vib (Bot) 0.357633D+01 0.553437 1.274337 Vib (Bot) 1 0.112863D+02 1.052553 2.423593 Vib (Bot) 2 0.419960D+01 0.623208 1.434990 Vib (Bot) 3 0.282768D+01 0.451431 1.039458 Vib (Bot) 4 0.195359D+01 0.290833 0.669669 Vib (Bot) 5 0.187512D+01 0.273028 0.628670 Vib (Bot) 6 0.174024D+01 0.240609 0.554022 Vib (Bot) 7 0.170736D+01 0.232325 0.534947 Vib (Bot) 8 0.128604D+01 0.109255 0.251569 Vib (Bot) 9 0.126848D+01 0.103283 0.237817 Vib (Bot) 10 0.104344D+01 0.018466 0.042519 Vib (Bot) 11 0.735947D+00 -0.133154 -0.306598 Vib (Bot) 12 0.687125D+00 -0.162964 -0.375239 Vib (Bot) 13 0.615228D+00 -0.210964 -0.485763 Vib (Bot) 14 0.427475D+00 -0.369089 -0.849859 Vib (Bot) 15 0.416602D+00 -0.380279 -0.875624 Vib (Bot) 16 0.370616D+00 -0.431076 -0.992589 Vib (Bot) 17 0.266596D+00 -0.574147 -1.322022 Vib (Bot) 18 0.263099D+00 -0.579880 -1.335223 Vib (V=0) 0.145497D+06 5.162853 11.887909 Vib (V=0) 1 0.117974D+02 1.071787 2.467880 Vib (V=0) 2 0.472926D+01 0.674793 1.553769 Vib (V=0) 3 0.337155D+01 0.527829 1.215372 Vib (V=0) 4 0.251656D+01 0.400807 0.922893 Vib (V=0) 5 0.244063D+01 0.387502 0.892257 Vib (V=0) 6 0.231064D+01 0.363733 0.837526 Vib (V=0) 7 0.227907D+01 0.357757 0.823765 Vib (V=0) 8 0.187982D+01 0.274116 0.631176 Vib (V=0) 9 0.186346D+01 0.270321 0.622437 Vib (V=0) 10 0.165705D+01 0.219335 0.505037 Vib (V=0) 11 0.138973D+01 0.142930 0.329109 Vib (V=0) 12 0.134979D+01 0.130266 0.299948 Vib (V=0) 13 0.129278D+01 0.111526 0.256797 Vib (V=0) 14 0.115783D+01 0.063643 0.146544 Vib (V=0) 15 0.115081D+01 0.061005 0.140468 Vib (V=0) 16 0.112238D+01 0.050140 0.115451 Vib (V=0) 17 0.106663D+01 0.028015 0.064507 Vib (V=0) 18 0.106500D+01 0.027348 0.062972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265545D+07 6.424137 14.792123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000015594 -0.000052622 0.000000000 2 13 -0.000015594 0.000052622 0.000000000 3 17 0.000000000 0.000000000 -0.000004202 4 17 0.000000000 0.000000000 0.000004202 5 17 0.000006252 -0.000044195 0.000000000 6 17 -0.000006252 0.000044195 0.000000000 7 35 -0.000001785 -0.000005151 0.000000000 8 35 0.000001785 0.000005151 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052622 RMS 0.000020518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00061 0.00480 0.01079 0.01690 0.01723 Eigenvalues --- 0.01932 0.02246 0.02990 0.03859 0.05390 Eigenvalues --- 0.08331 0.11730 0.13750 0.19238 0.23294 Eigenvalues --- 0.26921 0.38109 0.38923 Angle between quadratic step and forces= 25.32 degrees. ClnCor: largest displacement from symmetrization is 4.40D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 5. TrRot= 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84209 0.00002 0.00000 0.00009 0.00009 2.84218 Y1 -1.15151 -0.00005 0.00000 -0.00016 -0.00016 -1.15168 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.84209 -0.00002 0.00000 -0.00009 -0.00009 -2.84218 Y2 1.15151 0.00005 0.00000 0.00016 0.00016 1.15168 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -3.07552 0.00000 0.00000 0.00002 0.00002 -3.07550 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.07552 0.00000 0.00000 -0.00002 -0.00002 3.07550 X5 -3.30307 0.00001 0.00000 0.00006 0.00006 -3.30300 Y5 5.08159 -0.00004 0.00000 -0.00009 -0.00009 5.08150 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.30307 -0.00001 0.00000 -0.00006 -0.00006 3.30300 Y6 -5.08159 0.00004 0.00000 0.00009 0.00009 -5.08150 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -6.22061 0.00000 0.00000 0.00003 0.00003 -6.22058 Y7 -1.50599 -0.00001 0.00000 -0.00006 -0.00005 -1.50605 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 6.22061 0.00000 0.00000 -0.00003 -0.00003 6.22058 Y8 1.50599 0.00001 0.00000 0.00006 0.00005 1.50605 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.438018D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\05-Mar-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\LL_isomer_2_OPT_frequency\\0,1\Al,1.50397096,-0.60935534 ,0.\Al,-1.50397096,0.60935534,0.\Cl,0.,0.,-1.62749403\Cl,0.,0.,1.62749 403\Cl,-1.74790811,2.68906136,0.\Cl,1.74790811,-2.68906136,0.\Br,-3.29 180695,-0.79693818,0.\Br,3.29180695,0.79693818,0.\\Version=ES64L-G09Re vD.01\State=1-AG\HF=-2352.416301\RMSD=7.889e-09\RMSF=2.052e-05\ZeroPoi nt=0.0100212\Thermal=0.0225671\Dipole=0.,0.,0.\DipoleDeriv=2.2520179,- 0.0765919,0.,-0.1231622,1.9123434,0.,0.,0.,1.3037781,2.2520179,-0.0765 919,0.,-0.1231622,1.9123434,0.,0.,0.,1.3037781,-1.0693975,0.2345898,0. ,0.2718383,-0.3951245,0.,0.,0.,-0.702457,-1.0693975,0.2345898,0.,0.271 8383,-0.3951245,0.,0.,0.,-0.702457,-0.4342382,0.0574672,0.,0.1476099,- 0.9962519,0.,0.,0.,-0.3120397,-0.4342382,0.0574672,0.,0.1476099,-0.996 2519,0.,0.,0.,-0.3120397,-0.7483821,-0.2154651,0.,-0.2962861,-0.520966 9,0.,0.,0.,-0.2892814,-0.7483821,-0.2154651,0.,-0.2962861,-0.5209669,0 .,0.,0.,-0.2892814\Polar=124.3501057,7.2490343,112.0684153,0.,0.,78.18 16301\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\NImag=0\\0.15920991,0.02000 093,0.23584289,0.,0.,0.07906818,-0.01910176,0.00987883,0.,0.15920991,0 .00987883,0.00170014,0.,0.02000093,0.23584289,0.,0.,0.03627310,0.,0.,0 .07906818,-0.02691199,0.00694896,-0.01328403,-0.02691199,0.00694896,0. 01328403,0.06206383,0.00687587,-0.01201637,0.00526778,0.00687587,-0.01 201637,-0.00526778,-0.01886453,0.02443549,-0.02262734,0.00919348,-0.04 480391,0.02262735,-0.00919348,-0.04480391,0.,0.,0.10635819,-0.02691199 ,0.00694896,0.01328403,-0.02691199,0.00694896,-0.01328403,0.00719682,- 0.00133411,0.,0.06206383,0.00687587,-0.01201637,-0.00526778,0.00687587 ,-0.01201637,0.00526778,-0.00133411,0.00440911,0.,-0.01886453,0.024435 49,0.02262734,-0.00919348,-0.04480391,-0.02262735,0.00919348,-0.044803 91,0.,0.,-0.02059495,0.,0.,0.10635819,0.00158666,-0.00126331,0.,-0.012 19171,0.01622798,0.,-0.00129120,0.00471512,0.00191050,-0.00129120,0.00 471512,-0.00191050,0.01315623,-0.00387046,0.00002255,0.,0.01504168,-0. 15766466,0.,0.00437139,-0.00400740,-0.00159340,0.00437139,-0.00400740, 0.00159340,-0.01998498,0.17107235,0.,0.,-0.00460098,0.,0.,-0.00913559, 0.00390306,-0.00470204,0.00101736,-0.00390306,0.00470204,0.00101736,0. ,0.,0.00802924,-0.01219171,0.01622798,0.,0.00158666,-0.00126331,0.,-0. 00129120,0.00471512,-0.00191050,-0.00129120,0.00471512,0.00191050,-0.0 0018053,0.00061979,0.,0.01315623,0.01504168,-0.15766466,0.,-0.00387046 ,0.00002255,0.,0.00437139,-0.00400740,0.00159340,0.00437139,-0.0040074 0,-0.00159340,0.00061979,-0.00052079,0.,-0.01998498,0.17107235,0.,0.,- 0.00913559,0.,0.,-0.00460098,-0.00390306,0.00470204,0.00101736,0.00390 306,-0.00470204,0.00101736,0.,0.,0.00068516,0.,0.,0.00802924,0.0030182 6,-0.00173598,0.,-0.07869738,-0.05700638,0.,-0.00642715,-0.00149168,0. 00208214,-0.00642714,-0.00149168,-0.00208214,0.00061015,-0.00153218,0. ,-0.00039841,0.00098337,0.,0.08911174,0.00070467,-0.00153804,0.,-0.055 50739,-0.05433015,0.,-0.00122104,0.00160146,-0.00020039,-0.00122104,0. 00160146,0.00020039,-0.00508457,-0.00562493,0.,0.00005484,0.00073027,0 .,0.06246538,0.05741300,0.,0.,-0.00398705,0.,0.,-0.00800984,0.00542532 ,0.00056926,0.00090492,-0.00542532,-0.00056926,0.00090492,0.,0.,0.0025 1051,0.,0.,0.00047695,0.,0.,0.00666547,-0.07869738,-0.05700638,0.,0.00 301826,-0.00173598,0.,-0.00642714,-0.00149168,-0.00208214,-0.00642714, -0.00149168,0.00208214,-0.00039841,0.00098337,0.,0.00061015,-0.0015321 8,0.,-0.00079007,-0.00019085,0.,0.08911174,-0.05550739,-0.05433015,0., 0.00070467,-0.00153804,0.,-0.00122104,0.00160146,0.00020039,-0.0012210 3,0.00160146,-0.00020039,0.00005484,0.00073027,0.,-0.00508457,-0.00562 493,0.,-0.00019085,0.00014691,0.,0.06246538,0.05741300,0.,0.,-0.008009 84,0.,0.,-0.00398705,-0.00542532,-0.00056926,0.00090492,0.00542532,0.0 0056926,0.00090492,0.,0.,0.00047695,0.,0.,0.00251051,0.,0.,0.00053412, 0.,0.,0.00666547\\-0.00001559,0.00005262,0.,0.00001559,-0.00005262,0., 0.,0.,0.00000420,0.,0.,-0.00000420,-0.00000625,0.00004420,0.,0.0000062 5,-0.00004420,0.,0.00000178,0.00000515,0.,-0.00000178,-0.00000515,0.\\ \@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 2 minutes 20.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 09:41:49 2015.