Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103573/Gau-13147.inp" -scrdir="/home/scan-user-1/run/103573/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13148. 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 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8440111.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 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; -------------------- Al2Cl4Br2 frequency3 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98611 -0.23825 -0.24238 Al -1.27454 0.52157 -0.19233 Cl 0.31313 0.05474 -1.7949 Cl -1.83839 2.53349 -0.33578 Cl 3.38791 1.3062 -0.41695 Br -2.82365 -1.14387 -0.11856 Cl 2.56338 -2.24961 -0.20003 Br 0.40957 0.23973 1.61461 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 1.986109 -0.238246 -0.242376 2 13 0 -1.274539 0.521566 -0.192329 3 17 0 0.313131 0.054738 -1.794904 4 17 0 -1.838394 2.533487 -0.335780 5 17 0 3.387909 1.306200 -0.416949 6 35 0 -2.823653 -1.143870 -0.118564 7 17 0 2.563381 -2.249613 -0.200031 8 35 0 0.409571 0.239728 1.614606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348379 0.000000 3 Cl 2.301095 2.303665 0.000000 4 Cl 4.724198 2.094358 3.591977 0.000000 5 Cl 2.093044 4.733342 3.594326 5.369084 0.000000 6 Br 4.895845 2.275714 3.753157 3.813250 6.683964 7 Cl 2.092996 4.733827 3.594062 6.501700 3.656598 8 Br 2.482401 2.486096 3.415886 3.757484 3.759664 6 7 8 6 Br 0.000000 7 Cl 5.499949 0.000000 8 Br 3.920709 3.758806 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986109 -0.238246 -0.242376 2 13 0 -1.274539 0.521566 -0.192329 3 17 0 0.313131 0.054738 -1.794904 4 17 0 -1.838394 2.533487 -0.335780 5 17 0 3.387909 1.306200 -0.416949 6 35 0 -2.823653 -1.143870 -0.118564 7 17 0 2.563381 -2.249613 -0.200031 8 35 0 0.409571 0.239728 1.614606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551266 0.2690507 0.2381008 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 790.7986601619 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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=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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110734 A.U. after 12 cycles NFock= 12 Conv=0.21D-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=31162680. 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 2.95D+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 6.66D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.22D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.33D-06 4.37D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.33D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.69D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 106.06 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 -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22618 -7.22598 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80029 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50588 -0.49655 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05434 -0.03101 0.01314 0.01841 Alpha virt. eigenvalues -- 0.02904 0.02972 0.04920 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15640 0.17578 0.18224 Alpha virt. eigenvalues -- 0.20599 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36735 0.39390 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43556 0.44022 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57058 0.58874 0.59654 0.60945 Alpha virt. eigenvalues -- 0.61459 0.62791 0.64015 0.64566 0.65288 Alpha virt. eigenvalues -- 0.66669 0.68795 0.74485 0.81036 0.82828 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87226 0.91799 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97547 1.00929 1.05248 1.09471 Alpha virt. eigenvalues -- 1.23095 1.24787 1.27591 19.27172 19.58395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287454 -0.041112 0.196628 -0.004827 0.418356 -0.002389 2 Al -0.041112 11.308392 0.191298 0.413450 -0.004087 0.443720 3 Cl 0.196628 0.191298 16.897073 -0.018484 -0.018348 -0.018322 4 Cl -0.004827 0.413450 -0.018484 16.829573 0.000043 -0.017223 5 Cl 0.418356 -0.004087 -0.018348 0.000043 16.823084 -0.000002 6 Br -0.002389 0.443720 -0.018322 -0.017223 -0.000002 6.761890 7 Cl 0.417705 -0.004021 -0.018447 -0.000002 -0.017294 0.000020 8 Br 0.220227 0.216872 -0.048829 -0.017843 -0.017779 -0.017945 7 8 1 Al 0.417705 0.220227 2 Al -0.004021 0.216872 3 Cl -0.018447 -0.048829 4 Cl -0.000002 -0.017843 5 Cl -0.017294 -0.017779 6 Br 0.000020 -0.017945 7 Cl 16.822983 -0.017895 8 Br -0.017895 6.802609 Mulliken charges: 1 1 Al 0.507959 2 Al 0.475487 3 Cl -0.162569 4 Cl -0.184687 5 Cl -0.183972 6 Br -0.149750 7 Cl -0.183049 8 Br -0.119418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507959 2 Al 0.475487 3 Cl -0.162569 4 Cl -0.184687 5 Cl -0.183972 6 Br -0.149750 7 Cl -0.183049 8 Br -0.119418 APT charges: 1 1 Al 1.845747 2 Al 1.824470 3 Cl -0.721297 4 Cl -0.589956 5 Cl -0.582248 6 Br -0.524831 7 Cl -0.578865 8 Br -0.673019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845747 2 Al 1.824470 3 Cl -0.721297 4 Cl -0.589956 5 Cl -0.582248 6 Br -0.524831 7 Cl -0.578865 8 Br -0.673019 Electronic spatial extent (au): = 3152.7131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1137 Y= 0.0635 Z= -0.0421 Tot= 0.1369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2269 YY= -114.3353 ZZ= -103.5579 XY= 0.2109 XZ= 0.3010 YZ= 0.5624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8535 YY= -2.9619 ZZ= 7.8155 XY= 0.2109 XZ= 0.3010 YZ= 0.5624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4461 YYY= -34.6669 ZZZ= 48.6169 XYY= -30.2461 XXY= -11.2740 XXZ= 21.1751 XZZ= -26.4064 YZZ= -10.2347 YYZ= 19.2093 XYZ= -0.1748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.0256 YYYY= -1300.6066 ZZZZ= -635.6178 XXXY= 117.4981 XXXZ= 41.7950 YYYX= 138.7169 YYYZ= 17.4545 ZZZX= 32.4947 ZZZY= 18.6478 XXYY= -734.0702 XXZZ= -583.5477 YYZZ= -327.3695 XXYZ= 8.1918 YYXZ= 10.8169 ZZXY= 33.8330 N-N= 7.907986601619D+02 E-N=-7.165652349450D+03 KE= 2.329886831476D+03 Exact polarizability: 123.094 2.400 110.459 -0.783 -1.200 84.622 Approx polarizability: 152.669 8.949 156.796 -0.672 -1.662 122.547 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 --- -0.5522 -0.0024 -0.0018 -0.0018 0.8963 1.6897 Low frequencies --- 16.9322 55.9187 80.0655 Diagonal vibrational polarizability: 100.4589296 71.1487284 44.7295207 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 -- 16.9319 55.9186 80.0655 Red. masses -- 42.7076 41.0442 42.8360 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3968 0.0379 0.1239 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 2 13 0.03 -0.07 -0.01 -0.01 -0.02 0.14 0.10 0.15 -0.03 3 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 4 17 0.37 0.02 -0.10 0.01 0.01 0.52 0.46 0.25 -0.06 5 17 -0.30 0.35 -0.06 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 6 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 7 17 0.52 0.17 0.05 0.02 0.01 0.47 -0.35 -0.05 0.06 8 35 -0.02 -0.26 0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 4 5 6 A A A Frequencies -- 92.1094 106.7777 109.6307 Red. masses -- 45.0352 36.5838 43.3334 Frc consts -- 0.2251 0.2458 0.3069 IR Inten -- 0.5555 0.0160 5.1479 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 2 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.04 -0.04 -0.27 3 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 4 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 5 17 0.18 -0.07 -0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 6 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.07 0.14 7 17 0.07 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26 8 35 -0.16 -0.39 -0.12 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.0881 148.8985 154.3847 Red. masses -- 41.4738 35.4156 36.7682 Frc consts -- 0.3583 0.4626 0.5163 IR Inten -- 7.5796 5.2080 6.2732 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 0.13 -0.02 -0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 4 17 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 5 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 6 35 -0.02 0.18 -0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 7 17 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 8 35 0.34 -0.09 -0.07 -0.23 0.07 0.07 0.05 0.16 0.00 10 11 12 A A A Frequencies -- 185.7301 211.1097 257.1715 Red. masses -- 35.9654 33.2883 39.7187 Frc consts -- 0.7310 0.8741 1.5477 IR Inten -- 0.9062 20.8720 9.6182 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 -0.06 0.25 0.24 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.28 0.13 0.47 4 17 0.01 0.37 -0.03 0.05 -0.17 -0.01 0.13 -0.40 -0.03 5 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 6 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 7 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 8 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 289.0922 384.3729 423.8990 Red. masses -- 34.0564 29.9354 30.3851 Frc consts -- 1.6770 2.6058 3.2169 IR Inten -- 48.2237 153.1413 274.5360 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 2 13 -0.04 0.10 0.30 0.22 0.09 0.56 0.86 0.12 -0.15 3 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 4 17 -0.05 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 5 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 6 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 7 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 8 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 492.9762 574.6089 614.7302 Red. masses -- 29.9249 29.4092 29.1085 Frc consts -- 4.2848 5.7211 6.4810 IR Inten -- 107.1882 121.8349 197.0760 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 5 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 6 35 0.04 0.03 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 7 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 8 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3251.044316707.809817579.73534 X 0.99971 -0.02334 -0.00577 Y 0.02325 0.99962 -0.01496 Z 0.00611 0.01482 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 0.01291 0.01143 Rotational constants (GHZ): 0.55513 0.26905 0.23810 Zero-point vibrational energy 25836.3 (Joules/Mol) 6.17503 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.36 80.45 115.20 132.52 153.63 (Kelvin) 157.73 174.22 214.23 222.12 267.22 303.74 370.01 415.94 553.03 609.90 709.28 826.73 884.46 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034454 Sum of electronic and zero-point Energies= -2352.401267 Sum of electronic and thermal Energies= -2352.388563 Sum of electronic and thermal Enthalpies= -2352.387619 Sum of electronic and thermal Free Energies= -2352.445562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.369 30.900 45.015 Vibration 1 0.593 1.986 6.965 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.615 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.617 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 1.479 Vibration 14 0.753 1.504 1.022 Vibration 15 0.786 1.418 0.879 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.086 0.495 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.704451D+16 15.847851 36.491025 Total V=0 0.236686D+21 20.374173 46.913267 Vib (Bot) 0.590483D+01 0.771208 1.775771 Vib (Bot) 1 0.122353D+02 1.087614 2.504324 Vib (Bot) 2 0.369461D+01 0.567569 1.306875 Vib (Bot) 3 0.257216D+01 0.410299 0.944747 Vib (Bot) 4 0.223135D+01 0.348568 0.802609 Vib (Bot) 5 0.191941D+01 0.283168 0.652017 Vib (Bot) 6 0.186834D+01 0.271457 0.625052 Vib (Bot) 7 0.168725D+01 0.227179 0.523100 Vib (Bot) 8 0.136222D+01 0.134249 0.309119 Vib (Bot) 9 0.131172D+01 0.117840 0.271336 Vib (Bot) 10 0.107924D+01 0.033119 0.076260 Vib (Bot) 11 0.940401D+00 -0.026687 -0.061449 Vib (Bot) 12 0.756307D+00 -0.121302 -0.279307 Vib (Bot) 13 0.661823D+00 -0.179258 -0.412757 Vib (Bot) 14 0.468948D+00 -0.328875 -0.757264 Vib (Bot) 15 0.412987D+00 -0.384063 -0.884338 Vib (Bot) 16 0.335462D+00 -0.474356 -1.092246 Vib (Bot) 17 0.266623D+00 -0.574102 -1.321919 Vib (Bot) 18 0.239216D+00 -0.621210 -1.430388 Vib (V=0) 0.198395D+06 5.297530 12.198014 Vib (V=0) 1 0.127455D+02 1.105357 2.545178 Vib (V=0) 2 0.422829D+01 0.626165 1.441797 Vib (V=0) 3 0.312031D+01 0.494198 1.137932 Vib (V=0) 4 0.278669D+01 0.445088 1.024854 Vib (V=0) 5 0.248346D+01 0.395058 0.909654 Vib (V=0) 6 0.243409D+01 0.386337 0.889574 Vib (V=0) 7 0.225978D+01 0.354065 0.815265 Vib (V=0) 8 0.195109D+01 0.290277 0.668387 Vib (V=0) 9 0.190378D+01 0.279617 0.643842 Vib (V=0) 10 0.168944D+01 0.227743 0.524397 Vib (V=0) 11 0.156506D+01 0.194531 0.447924 Vib (V=0) 12 0.140664D+01 0.148184 0.341206 Vib (V=0) 13 0.132946D+01 0.123676 0.284775 Vib (V=0) 14 0.118550D+01 0.073902 0.170166 Vib (V=0) 15 0.114850D+01 0.060133 0.138461 Vib (V=0) 16 0.110211D+01 0.042224 0.097225 Vib (V=0) 17 0.106665D+01 0.028020 0.064519 Vib (V=0) 18 0.105428D+01 0.022955 0.052856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460230D+07 6.662975 15.342067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003254 0.000003213 0.000009855 2 13 0.000000435 0.000000848 -0.000007416 3 17 -0.000007801 -0.000000908 -0.000011791 4 17 -0.000002471 -0.000001851 0.000001834 5 17 0.000001514 0.000000621 0.000000717 6 35 0.000001008 0.000001537 -0.000001879 7 17 0.000000512 -0.000003744 -0.000003257 8 35 0.000003549 0.000000284 0.000011937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011937 RMS 0.000004906 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 --- 0.00049 0.00499 0.01061 0.01615 0.01626 Eigenvalues --- 0.01989 0.02354 0.02953 0.03581 0.05003 Eigenvalues --- 0.07036 0.11209 0.12340 0.17643 0.23746 Eigenvalues --- 0.28377 0.38245 0.42196 Angle between quadratic step and forces= 78.74 degrees. Linear search not attempted -- first point. TrRot= -0.000056 -0.000006 -0.000008 -0.000006 -0.000002 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75320 0.00000 0.00000 0.00006 0.00000 3.75320 Y1 -0.45022 0.00000 0.00000 0.00012 0.00007 -0.45015 Z1 -0.45802 0.00001 0.00000 0.00021 0.00021 -0.45781 X2 -2.40853 0.00000 0.00000 0.00012 0.00008 -2.40845 Y2 0.98562 0.00000 0.00000 0.00005 0.00007 0.98569 Z2 -0.36345 -0.00001 0.00000 -0.00016 -0.00017 -0.36362 X3 0.59173 -0.00001 0.00000 0.00015 0.00010 0.59183 Y3 0.10344 0.00000 0.00000 0.00057 0.00056 0.10400 Z3 -3.39188 -0.00001 0.00000 -0.00011 -0.00012 -3.39200 X4 -3.47406 0.00000 0.00000 -0.00090 -0.00090 -3.47496 Y4 4.78760 0.00000 0.00000 -0.00023 -0.00019 4.78740 Z4 -0.63453 0.00000 0.00000 0.00008 0.00006 -0.63447 X5 6.40222 0.00000 0.00000 0.00070 0.00067 6.40289 Y5 2.46836 0.00000 0.00000 -0.00049 -0.00057 2.46780 Z5 -0.78792 0.00000 0.00000 -0.00003 -0.00003 -0.78795 X6 -5.33593 0.00000 0.00000 0.00083 0.00075 -5.33518 Y6 -2.16160 0.00000 0.00000 -0.00059 -0.00053 -2.16213 Z6 -0.22405 0.00000 0.00000 0.00002 0.00000 -0.22405 X7 4.84409 0.00000 0.00000 -0.00082 -0.00092 4.84317 Y7 -4.25115 0.00000 0.00000 -0.00016 -0.00023 -4.25138 Z7 -0.37800 0.00000 0.00000 -0.00006 -0.00006 -0.37806 X8 0.77398 0.00000 0.00000 0.00028 0.00022 0.77420 Y8 0.45302 0.00000 0.00000 0.00083 0.00082 0.45384 Z8 3.05116 0.00001 0.00000 0.00011 0.00011 3.05127 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-4.971240D-09 Optimization completed. -- Stationary point found. 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EINSTEIN Job cpu time: 0 days 0 hours 6 minutes 38.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 16:51:00 2014.