Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83344/Gau-9757.inp" -scrdir="/home/scan-user-1/run/83344/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9758. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5767862.cx1b/rwf ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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; --------------- 1 Br inmid freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.31343 -0.0556 1.79486 Cl 3.38823 -1.30563 0.41724 Cl 2.56235 2.24957 0.19991 Al -1.27453 -0.52183 0.19259 Al 1.98587 0.23808 0.24222 Br 0.40942 -0.24024 -1.61484 Br -2.82254 1.14459 0.11867 Cl -1.8398 -2.53326 0.33583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.313428 -0.055605 1.794864 2 17 0 3.388234 -1.305631 0.417245 3 17 0 2.562353 2.249571 0.199911 4 13 0 -1.274526 -0.521832 0.192595 5 13 0 1.985870 0.238084 0.242219 6 35 0 0.409420 -0.240235 -1.614841 7 35 0 -2.822536 1.144592 0.118670 8 17 0 -1.839804 -2.533262 0.335828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.593721 0.000000 3 Cl 3.593797 3.656334 0.000000 4 Al 2.303526 4.733512 4.733114 0.000000 5 Al 2.300874 2.092920 2.092893 3.348151 0.000000 6 Br 3.416049 3.760023 3.758667 2.486322 2.482470 7 Br 3.752914 6.683293 5.497691 2.275691 4.894669 8 Cl 3.592211 5.370855 6.501765 2.094255 4.724924 6 7 8 6 Br 0.000000 7 Br 3.920249 0.000000 8 Cl 3.757937 3.813074 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 17 0 0.313428 0.055605 -1.794864 2 17 0 3.388234 1.305631 -0.417245 3 17 0 2.562353 -2.249571 -0.199911 4 13 0 -1.274526 0.521832 -0.192595 5 13 0 1.985870 -0.238084 -0.242219 6 35 0 0.409420 0.240235 1.614841 7 35 0 -2.822536 -1.144592 -0.118670 8 17 0 -1.839804 2.533262 -0.335828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550505 0.2691062 0.2381449 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8218179331 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41109948 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 canonical form, NReq=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.94D+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= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.39D-06 4.36D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.64D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.51D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.63D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.04 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 (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 -- -101.59196-101.53750-101.53707-101.53699 -56.16140 Alpha occ. eigenvalues -- -56.16105 -9.52764 -9.47126 -9.47084 -9.47077 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23041 -7.22621 -7.22601 -7.22580 -7.22572 Alpha occ. eigenvalues -- -7.22559 -7.22552 -4.25042 -4.24903 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80231 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84316 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77971 -0.50590 -0.49657 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42672 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06711 -0.05431 -0.03099 0.01315 0.01842 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04921 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13434 0.14709 0.15640 0.17579 0.18227 Alpha virt. eigenvalues -- 0.20600 0.29665 0.32481 0.33239 0.33569 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36736 0.39387 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43555 0.44024 0.46706 0.47135 Alpha virt. eigenvalues -- 0.49451 0.50944 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59654 0.60946 Alpha virt. eigenvalues -- 0.61463 0.62796 0.64017 0.64568 0.65289 Alpha virt. eigenvalues -- 0.66669 0.68789 0.74485 0.81035 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87228 0.91800 0.92489 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97552 1.00934 1.05254 1.09476 Alpha virt. eigenvalues -- 1.23104 1.24791 1.27600 19.27171 19.58407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.896848 -0.018369 -0.018456 0.191319 0.196669 -0.048814 2 Cl -0.018369 16.823014 -0.017302 -0.004091 0.418392 -0.017761 3 Cl -0.018456 -0.017302 16.822889 -0.004020 0.417758 -0.017900 4 Al 0.191319 -0.004091 -0.004020 11.308496 -0.041178 0.216844 5 Al 0.196669 0.418392 0.417758 -0.041178 11.287599 0.220221 6 Br -0.048814 -0.017761 -0.017900 0.216844 0.220221 6.802695 7 Br -0.018332 -0.000002 0.000021 0.443722 -0.002387 -0.017966 8 Cl -0.018471 0.000043 -0.000002 0.413502 -0.004826 -0.017823 7 8 1 Cl -0.018332 -0.018471 2 Cl -0.000002 0.000043 3 Cl 0.000021 -0.000002 4 Al 0.443722 0.413502 5 Al -0.002387 -0.004826 6 Br -0.017966 -0.017823 7 Br 6.761972 -0.017230 8 Cl -0.017230 16.829368 Mulliken charges: 1 1 Cl -0.162393 2 Cl -0.183923 3 Cl -0.182987 4 Al 0.475406 5 Al 0.507752 6 Br -0.119496 7 Br -0.149798 8 Cl -0.184561 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162393 2 Cl -0.183923 3 Cl -0.182987 4 Al 0.475406 5 Al 0.507752 6 Br -0.119496 7 Br -0.149798 8 Cl -0.184561 APT charges: 1 1 Cl -0.721312 2 Cl -0.582296 3 Cl -0.578814 4 Al 1.824383 5 Al 1.845875 6 Br -0.673118 7 Br -0.524762 8 Cl -0.589956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.721312 2 Cl -0.582296 3 Cl -0.578814 4 Al 1.824383 5 Al 1.845875 6 Br -0.673118 7 Br -0.524762 8 Cl -0.589956 Electronic spatial extent (au): = 3152.5610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1140 Y= 0.0667 Z= -0.0433 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2279 YY= -114.3308 ZZ= -103.5570 XY= 0.2088 XZ= 0.3027 YZ= 0.5611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8560 YY= -2.9589 ZZ= 7.8149 XY= 0.2088 XZ= 0.3027 YZ= 0.5611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4052 YYY= -34.6671 ZZZ= 48.6136 XYY= -30.2306 XXY= -11.2769 XXZ= 21.1809 XZZ= -26.3964 YZZ= -10.2363 YYZ= 19.2084 XYZ= -0.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5322 YYYY= -1300.5525 ZZZZ= -635.6839 XXXY= 117.4933 XXXZ= 41.7891 YYYX= 138.7241 YYYZ= 17.4892 ZZZX= 32.4922 ZZZY= 18.6776 XXYY= -733.9639 XXZZ= -583.4823 YYZZ= -327.3759 XXYZ= 8.1987 YYXZ= 10.8091 ZZXY= 33.8409 N-N= 7.908218179331D+02 E-N=-7.165698914741D+03 KE= 2.329887475181D+03 Exact polarizability: 123.048 2.390 110.440 -0.782 -1.201 84.622 Approx polarizability: 152.641 8.931 156.792 -0.682 -1.667 122.558 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 --- -2.3182 -0.0011 0.0024 0.0034 1.0656 3.0876 Low frequencies --- 17.1031 55.9263 80.0668 Diagonal vibrational polarizability: 100.3224096 70.5900448 44.6952392 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 -- 17.0986 55.9260 80.0667 Red. masses -- 42.7315 41.0671 42.8074 Frc consts -- 0.0074 0.0757 0.1617 IR Inten -- 0.3973 0.0396 0.1250 Atom AN X Y Z X Y Z X Y Z 1 17 -0.03 -0.38 0.02 0.09 0.11 -0.09 0.10 0.02 0.11 2 17 -0.30 0.35 -0.05 0.05 0.03 0.56 0.49 -0.17 0.12 3 17 0.52 0.17 0.04 -0.02 -0.01 -0.47 0.35 0.05 -0.06 4 13 0.03 -0.07 -0.02 0.01 0.02 -0.14 -0.10 -0.15 0.03 5 13 0.06 0.03 0.00 0.01 0.01 -0.01 0.25 0.03 0.01 6 35 -0.02 -0.26 0.01 -0.09 -0.08 -0.07 0.13 0.10 -0.09 7 35 -0.26 0.20 0.04 0.04 0.02 0.35 -0.39 0.10 -0.02 8 17 0.37 0.02 -0.10 -0.01 -0.01 -0.52 -0.46 -0.25 0.06 4 5 6 A A A Frequencies -- 92.1925 106.8381 109.6226 Red. masses -- 45.0089 36.5685 43.3371 Frc consts -- 0.2254 0.2459 0.3068 IR Inten -- 0.5443 0.0152 5.1524 Atom AN X Y Z X Y Z X Y Z 1 17 -0.15 -0.46 0.10 0.09 0.18 -0.06 0.00 0.14 0.31 2 17 -0.18 0.07 0.33 0.27 0.17 -0.07 -0.02 0.01 -0.37 3 17 -0.08 -0.09 -0.49 -0.47 0.21 0.07 -0.06 -0.01 -0.26 4 13 0.01 -0.13 0.13 0.01 -0.32 0.00 0.03 0.04 0.27 5 13 -0.06 -0.07 0.02 0.06 0.35 -0.02 0.02 0.02 0.14 6 35 0.16 0.39 0.11 0.04 -0.03 0.03 0.10 -0.11 0.40 7 35 -0.07 -0.08 -0.18 -0.23 -0.14 0.03 0.00 0.06 -0.14 8 17 0.25 -0.07 0.09 0.48 -0.20 -0.06 -0.19 -0.08 -0.57 7 8 9 A A A Frequencies -- 121.1503 148.9211 154.3079 Red. masses -- 41.4843 35.4356 36.7719 Frc consts -- 0.3587 0.4630 0.5159 IR Inten -- 7.5388 5.1542 6.2833 Atom AN X Y Z X Y Z X Y Z 1 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 2 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 3 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 4 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 5 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 6 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 7 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 8 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 10 11 12 A A A Frequencies -- 185.7666 211.1200 257.2169 Red. masses -- 35.9500 33.2938 39.7205 Frc consts -- 0.7309 0.8743 1.5483 IR Inten -- 0.9031 20.9572 9.6098 Atom AN X Y Z X Y Z X Y Z 1 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.47 2 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 3 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 4 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 5 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.41 6 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 7 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 8 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 0.13 -0.40 -0.03 13 14 15 A A A Frequencies -- 288.9443 384.4389 423.9291 Red. masses -- 34.0491 29.9365 30.3837 Frc consts -- 1.6749 2.6068 3.2172 IR Inten -- 48.3064 153.3583 274.4760 Atom AN X Y Z X Y Z X Y Z 1 17 0.64 -0.15 0.12 0.07 0.02 0.48 -0.15 0.03 0.20 2 17 -0.22 -0.28 -0.01 -0.04 -0.04 0.05 -0.09 -0.10 0.02 3 17 -0.08 0.34 -0.05 -0.02 0.06 0.05 -0.04 0.14 0.01 4 13 -0.04 0.10 0.30 -0.22 -0.08 -0.56 0.86 0.12 -0.15 5 13 -0.38 0.08 -0.07 -0.05 -0.02 -0.59 0.15 -0.05 -0.12 6 35 0.07 -0.03 -0.11 0.02 0.01 0.10 -0.04 0.00 -0.01 7 35 -0.06 -0.06 0.01 0.06 0.06 0.02 -0.14 -0.14 0.01 8 17 -0.05 0.14 0.00 0.04 -0.09 0.05 -0.09 0.19 -0.01 16 17 18 A A A Frequencies -- 492.8985 574.3413 614.4707 Red. masses -- 29.9250 29.4082 29.1094 Frc consts -- 4.2835 5.7156 6.4757 IR Inten -- 106.9236 121.8481 197.1139 Atom AN X Y Z X Y Z X Y Z 1 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 0.01 0.00 2 17 -0.29 -0.29 0.03 0.01 0.02 0.00 0.24 0.27 -0.03 3 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 -0.09 0.35 -0.01 4 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 -0.09 0.01 5 13 0.75 -0.17 0.01 0.03 -0.09 0.01 -0.19 -0.83 0.05 6 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 0.01 0.00 7 35 0.04 0.04 0.00 -0.06 -0.07 0.00 0.01 0.01 0.00 8 17 0.01 -0.01 0.00 0.13 -0.48 0.03 -0.01 0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.490346706.428627578.33329 X 0.99971 -0.02336 -0.00577 Y 0.02327 0.99962 -0.01499 Z 0.00611 0.01485 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01292 0.01143 Rotational constants (GHZ): 0.55505 0.26911 0.23814 Zero-point vibrational energy 25834.9 (Joules/Mol) 6.17468 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.60 80.46 115.20 132.64 153.72 (Kelvin) 157.72 174.31 214.26 222.01 267.28 303.75 370.08 415.73 553.12 609.94 709.17 826.35 884.09 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034445 Sum of electronic and zero-point Energies= -2352.401260 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.994 Vibration 1 0.593 1.986 6.945 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.326 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.751 1.681 Vibration 13 0.686 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.697311D+16 15.843426 36.480837 Total V=0 0.234148D+21 20.369491 46.902487 Vib (Bot) 0.584573D+01 0.766838 1.765711 Vib (Bot) 1 0.121160D+02 1.083359 2.494526 Vib (Bot) 2 0.369412D+01 0.567511 1.306742 Vib (Bot) 3 0.257212D+01 0.410292 0.944732 Vib (Bot) 4 0.222931D+01 0.348171 0.801693 Vib (Bot) 5 0.191830D+01 0.282917 0.651439 Vib (Bot) 6 0.186848D+01 0.271490 0.625128 Vib (Bot) 7 0.168636D+01 0.226950 0.522571 Vib (Bot) 8 0.136201D+01 0.134180 0.308961 Vib (Bot) 9 0.131240D+01 0.118066 0.271857 Vib (Bot) 10 0.107902D+01 0.033029 0.076051 Vib (Bot) 11 0.940351D+00 -0.026710 -0.061502 Vib (Bot) 12 0.756157D+00 -0.121388 -0.279506 Vib (Bot) 13 0.662215D+00 -0.179001 -0.412165 Vib (Bot) 14 0.468845D+00 -0.328970 -0.757482 Vib (Bot) 15 0.412948D+00 -0.384104 -0.884433 Vib (Bot) 16 0.335538D+00 -0.474258 -1.092020 Vib (Bot) 17 0.266818D+00 -0.573784 -1.321187 Vib (Bot) 18 0.239382D+00 -0.620908 -1.429694 Vib (V=0) 0.196292D+06 5.292903 12.187360 Vib (V=0) 1 0.126263D+02 1.101276 2.535782 Vib (V=0) 2 0.422780D+01 0.626115 1.441682 Vib (V=0) 3 0.312027D+01 0.494192 1.137920 Vib (V=0) 4 0.278469D+01 0.444778 1.024138 Vib (V=0) 5 0.248239D+01 0.394870 0.909222 Vib (V=0) 6 0.243423D+01 0.386361 0.889629 Vib (V=0) 7 0.225892D+01 0.353901 0.814887 Vib (V=0) 8 0.195089D+01 0.290232 0.668283 Vib (V=0) 9 0.190442D+01 0.279762 0.644177 Vib (V=0) 10 0.168923D+01 0.227690 0.524276 Vib (V=0) 11 0.156502D+01 0.194519 0.447896 Vib (V=0) 12 0.140652D+01 0.148145 0.341117 Vib (V=0) 13 0.132978D+01 0.123779 0.285011 Vib (V=0) 14 0.118543D+01 0.073876 0.170107 Vib (V=0) 15 0.114848D+01 0.060123 0.138439 Vib (V=0) 16 0.110215D+01 0.042241 0.097264 Vib (V=0) 17 0.106674D+01 0.028058 0.064605 Vib (V=0) 18 0.105435D+01 0.022985 0.052924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460172D+07 6.662920 15.341941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000035020 -0.000003192 -0.000004505 2 17 0.000005637 -0.000003139 -0.000018250 3 17 -0.000000119 -0.000003183 0.000009548 4 13 0.000002716 0.000007146 -0.000003087 5 13 0.000017775 0.000018170 -0.000021192 6 35 -0.000004553 -0.000012248 0.000032316 7 35 0.000003929 0.000003451 0.000009810 8 17 0.000009634 -0.000007006 -0.000004641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035020 RMS 0.000013537 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 --- 0.00050 0.00500 0.01061 0.01616 0.01625 Eigenvalues --- 0.01991 0.02358 0.02954 0.03580 0.05001 Eigenvalues --- 0.07038 0.11200 0.12342 0.17651 0.23743 Eigenvalues --- 0.28369 0.38211 0.42162 Angle between quadratic step and forces= 52.13 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000030 -0.000008 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59229 -0.00004 0.00000 -0.00064 -0.00063 0.59166 Y1 -0.10508 0.00000 0.00000 0.00063 0.00066 -0.10442 Z1 3.39180 0.00000 0.00000 -0.00012 -0.00013 3.39167 X2 6.40283 0.00001 0.00000 0.00010 0.00010 6.40294 Y2 -2.46729 0.00000 0.00000 -0.00005 0.00000 -2.46729 Z2 0.78848 -0.00002 0.00000 -0.00085 -0.00088 0.78760 X3 4.84215 0.00000 0.00000 0.00030 0.00029 4.84243 Y3 4.25107 0.00000 0.00000 0.00001 0.00005 4.25112 Z3 0.37778 0.00001 0.00000 0.00068 0.00065 0.37843 X4 -2.40851 0.00000 0.00000 -0.00024 -0.00024 -2.40874 Y4 -0.98612 0.00001 0.00000 -0.00002 0.00000 -0.98611 Z4 0.36395 0.00000 0.00000 0.00006 0.00006 0.36401 X5 3.75275 0.00002 0.00000 0.00012 0.00012 3.75287 Y5 0.44991 0.00002 0.00000 0.00009 0.00013 0.45005 Z5 0.45773 -0.00002 0.00000 -0.00007 -0.00010 0.45763 X6 0.77369 0.00000 0.00000 0.00010 0.00008 0.77377 Y6 -0.45398 -0.00001 0.00000 -0.00092 -0.00089 -0.45487 Z6 -3.05161 0.00003 0.00000 0.00048 0.00046 -3.05114 X7 -5.33382 0.00000 0.00000 0.00000 -0.00001 -5.33383 Y7 2.16297 0.00000 0.00000 0.00019 0.00021 2.16317 Z7 0.22425 0.00001 0.00000 -0.00023 -0.00021 0.22404 X8 -3.47673 0.00001 0.00000 0.00028 0.00029 -3.47644 Y8 -4.78717 -0.00001 0.00000 -0.00019 -0.00017 -4.78734 Z8 0.63462 0.00000 0.00000 0.00013 0.00014 0.63476 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-3.842255D-08 Optimization completed. -- Stationary point found. 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116,-0.06378162,0.07669776,-0.00543732,0.00130958,0.00090090,-0.000051 46,0.00001674,0.00063219,-0.00002249,0.00001606,0.00050685,-0.00217036 ,0.00263631,-0.00790370,0.00033488,-0.00005329,-0.00399110,0.00469987, -0.00133105,0.00062166,0.00290220,-0.00323353,0.00679477,-0.00275272,- 0.00499369,-0.00172742,-0.00058476,0.00016952,-0.00006036,-0.00037758, -0.00063486,0.00000987,-0.02035360,-0.03805019,0.00257409,0.00218740,0 .00086525,-0.00001268,-0.00240452,-0.00417453,0.00239398,0.00150331,0. 00397973,-0.00025532,0.02278248,-0.00473947,-0.00278187,-0.00093417,-0 .00090541,0.00093014,-0.00010322,-0.00062428,-0.00037171,0.00001356,-0 .03646537,-0.14835910,0.00949307,0.00323316,-0.00075809,-0.00014481,-0 .00364965,-0.00182994,0.00146815,0.00031224,-0.00633137,0.00063917,0.0 4283877,0.15950193,-0.00441262,-0.00376114,0.00141645,0.00005710,-0.00 005911,0.00059627,-0.00000308,0.00006941,0.00071895,0.00274977,0.01009 090,-0.00951049,0.00013650,-0.00020723,-0.00459714,0.00436265,0.003884 24,0.00030482,0.00003184,0.00041468,0.00243843,-0.00292215,-0.01043175 ,0.00863271\\0.00003502,0.00000319,0.00000450,-0.00000564,0.00000314,0 .00001825,0.00000012,0.00000318,-0.00000955,-0.00000272,-0.00000715,0. 00000309,-0.00001778,-0.00001817,0.00002119,0.00000455,0.00001225,-0.0 0003232,-0.00000393,-0.00000345,-0.00000981,-0.00000963,0.00000701,0.0 0000464\\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 31.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 19:00:33 2013.