Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105512/Gau-14178.inp" -scrdir="/home/scan-user-1/run/105512/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14179. 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 8-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8775793.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; ------------------- Al2Cl4Br2 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.27451 0.52157 -0.19252 Al 1.98609 -0.23831 -0.24224 Cl -1.83891 2.53332 -0.3362 Cl 2.56283 -2.24983 -0.19968 Br 0.4096 0.24046 1.61461 Cl 3.38825 1.30575 -0.41723 Cl 0.31306 0.05471 -1.79499 Br -2.82329 -1.14417 -0.11833 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 -1.274513 0.521571 -0.192515 2 13 0 1.986085 -0.238313 -0.242243 3 17 0 -1.838911 2.533323 -0.336202 4 17 0 2.562828 -2.249832 -0.199682 5 35 0 0.409596 0.240464 1.614605 6 17 0 3.388246 1.305753 -0.417228 7 17 0 0.313063 0.054710 -1.794988 8 35 0 -2.823290 -1.144166 -0.118333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348342 0.000000 3 Cl 2.094358 4.724552 0.000000 4 Cl 4.733488 2.093001 6.501732 0.000000 5 Br 2.486147 2.482424 3.757477 3.758939 0.000000 6 Cl 4.733578 2.093040 5.369978 3.656614 3.759726 7 Cl 2.303536 2.301278 3.592015 3.594073 3.416013 8 Br 2.275718 4.895509 3.813187 5.499035 3.920692 6 7 8 6 Cl 0.000000 7 Cl 3.594452 0.000000 8 Br 6.683908 3.753024 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 -1.274513 0.521571 -0.192515 2 13 0 1.986085 -0.238313 -0.242243 3 17 0 -1.838911 2.533323 -0.336202 4 17 0 2.562829 -2.249832 -0.199682 5 35 0 0.409596 0.240464 1.614605 6 17 0 3.388246 1.305754 -0.417228 7 17 0 0.313063 0.054710 -1.794988 8 35 0 -2.823290 -1.144167 -0.118333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550864 0.2690649 0.2381088 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 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 6 17 No pseudopotential on this center. 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 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 **** 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 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 790.7907211745 Hartrees. Warning! Br atom 5 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 6.94D-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. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.60D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-11 5.74D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.96D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 149 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 -- -101.59194-101.53747-101.53709-101.53702 -56.16139 Alpha occ. eigenvalues -- -56.16110 -9.52761 -9.47123 -9.47085 -9.47079 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28127 -7.23087 -7.23049 Alpha occ. eigenvalues -- -7.23043 -7.22618 -7.22597 -7.22581 -7.22574 Alpha occ. eigenvalues -- -7.22560 -7.22554 -4.25041 -4.24907 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80325 -2.80235 -2.80175 -2.80031 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83836 -0.83123 -0.82859 Alpha occ. eigenvalues -- -0.77971 -0.50588 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38526 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06713 -0.05436 -0.03100 0.01315 0.01839 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04920 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20599 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36736 0.39392 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 -- 0.56050 0.57058 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62791 0.64014 0.64567 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81035 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85054 0.85179 0.85417 0.85530 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91797 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97544 1.00927 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23093 1.24788 1.27590 19.27174 19.58393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308410 -0.041115 0.413454 -0.004021 0.216844 -0.004086 2 Al -0.041115 11.287452 -0.004828 0.417699 0.220241 0.418355 3 Cl 0.413454 -0.004828 16.829575 -0.000002 -0.017842 0.000043 4 Cl -0.004021 0.417699 -0.000002 16.822974 -0.017890 -0.017293 5 Br 0.216844 0.220241 -0.017842 -0.017890 6.802617 -0.017777 6 Cl -0.004086 0.418355 0.000043 -0.017293 -0.017777 16.823059 7 Cl 0.191345 0.196567 -0.018482 -0.018447 -0.048817 -0.018342 8 Br 0.443717 -0.002387 -0.017226 0.000020 -0.017945 -0.000002 7 8 1 Al 0.191345 0.443717 2 Al 0.196567 -0.002387 3 Cl -0.018482 -0.017226 4 Cl -0.018447 0.000020 5 Br -0.048817 -0.017945 6 Cl -0.018342 -0.000002 7 Cl 16.897086 -0.018328 8 Br -0.018328 6.761922 Mulliken charges: 1 1 Al 0.475452 2 Al 0.508016 3 Cl -0.184692 4 Cl -0.183039 5 Br -0.119430 6 Cl -0.183955 7 Cl -0.162581 8 Br -0.149770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475452 2 Al 0.508016 3 Cl -0.184692 4 Cl -0.183039 5 Br -0.119430 6 Cl -0.183955 7 Cl -0.162581 8 Br -0.149770 APT charges: 1 1 Al 1.824458 2 Al 1.845756 3 Cl -0.589969 4 Cl -0.578846 5 Br -0.673019 6 Cl -0.582241 7 Cl -0.721298 8 Br -0.524841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824458 2 Al 1.845756 3 Cl -0.589969 4 Cl -0.578846 5 Br -0.673019 6 Cl -0.582241 7 Cl -0.721298 8 Br -0.524841 Electronic spatial extent (au): = 3152.7396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1152 Y= 0.0641 Z= -0.0420 Tot= 0.1384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2263 YY= -114.3350 ZZ= -103.5583 XY= 0.2112 XZ= 0.3017 YZ= 0.5638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8531 YY= -2.9618 ZZ= 7.8149 XY= 0.2112 XZ= 0.3017 YZ= 0.5638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4234 YYY= -34.6503 ZZZ= 48.6247 XYY= -30.2359 XXY= -11.2706 XXZ= 21.1789 XZZ= -26.4017 YZZ= -10.2305 YYZ= 19.2124 XYZ= -0.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9145 YYYY= -1300.6261 ZZZZ= -635.6632 XXXY= 117.5196 XXXZ= 41.7747 YYYX= 138.7431 YYYZ= 17.4880 ZZZX= 32.4741 ZZZY= 18.6856 XXYY= -734.0512 XXZZ= -583.5407 YYZZ= -327.3800 XXYZ= 8.2087 YYXZ= 10.7996 ZZXY= 33.8413 N-N= 7.907907211745D+02 E-N=-7.165636220415D+03 KE= 2.329886739357D+03 Exact polarizability: 123.092 2.399 110.461 -0.784 -1.202 84.626 Approx polarizability: 152.666 8.946 156.798 -0.677 -1.662 122.554 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 --- -0.1011 -0.0022 -0.0017 -0.0008 1.1172 1.8133 Low frequencies --- 16.9479 55.9203 80.0644 Diagonal vibrational polarizability: 100.4587572 71.0883828 44.7306059 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 -- 16.9478 55.9203 80.0644 Red. masses -- 42.7086 41.0439 42.8382 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3969 0.0379 0.1241 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.07 0.01 -0.01 -0.02 0.14 0.10 0.15 -0.03 2 13 -0.06 -0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 3 17 -0.37 -0.02 0.10 0.01 0.01 0.52 0.46 0.25 -0.06 4 17 -0.52 -0.17 -0.05 0.02 0.01 0.47 -0.35 -0.05 0.06 5 35 0.02 0.26 -0.01 0.09 0.08 0.07 -0.13 -0.10 0.09 6 17 0.30 -0.35 0.06 -0.05 -0.04 -0.56 -0.49 0.17 -0.12 7 17 0.03 0.38 -0.02 -0.09 -0.11 0.09 -0.10 -0.02 -0.11 8 35 0.26 -0.20 -0.04 -0.04 -0.02 -0.35 0.39 -0.10 0.02 4 5 6 A A A Frequencies -- 92.1200 106.7743 109.6250 Red. masses -- 45.0322 36.5847 43.3333 Frc consts -- 0.2252 0.2457 0.3068 IR Inten -- 0.5548 0.0157 5.1474 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 0.13 -0.13 0.02 -0.32 0.00 -0.04 -0.04 -0.27 2 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 3 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 4 17 0.08 0.09 0.49 -0.47 0.21 0.07 0.06 0.01 0.26 5 35 -0.16 -0.39 -0.12 0.04 -0.03 0.03 -0.10 0.11 -0.40 6 17 0.18 -0.07 -0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 7 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 8 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.07 0.14 7 8 9 A A A Frequencies -- 121.0884 148.8991 154.3871 Red. masses -- 41.4746 35.4164 36.7688 Frc consts -- 0.3583 0.4626 0.5164 IR Inten -- 7.5779 5.2079 6.2734 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.07 -0.01 -0.21 0.14 0.40 -0.03 -0.13 -0.02 2 13 0.08 -0.07 -0.10 -0.15 0.01 -0.39 -0.05 -0.33 0.05 3 17 -0.34 -0.24 -0.02 0.09 0.20 -0.26 0.22 -0.07 -0.04 4 17 -0.39 -0.20 0.25 0.11 0.10 0.28 0.29 -0.27 0.03 5 35 0.34 -0.09 -0.07 0.23 -0.07 -0.07 0.05 0.16 0.00 6 17 -0.35 0.35 0.21 0.05 -0.11 0.28 -0.40 -0.06 -0.05 7 17 0.13 -0.02 -0.14 -0.44 0.13 0.03 0.19 0.62 -0.03 8 35 -0.02 0.18 -0.02 -0.02 -0.12 -0.08 -0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7275 211.0840 257.1789 Red. masses -- 35.9641 33.2886 39.7162 Frc consts -- 0.7309 0.8739 1.5477 IR Inten -- 0.9061 20.8642 9.6324 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 -0.21 0.02 0.14 -0.07 0.63 -0.13 0.21 -0.10 2 13 -0.38 0.06 -0.25 0.24 -0.09 -0.53 0.18 -0.06 -0.42 3 17 -0.01 -0.37 0.03 0.05 -0.17 -0.01 -0.13 0.40 0.03 4 17 0.15 0.26 0.04 -0.01 -0.19 0.01 0.02 -0.17 0.03 5 35 -0.05 0.04 0.22 -0.29 0.07 -0.08 0.00 0.01 0.33 6 17 -0.02 -0.30 0.08 0.06 0.17 -0.02 0.11 0.15 0.01 7 17 -0.10 0.05 -0.47 0.15 0.00 0.13 0.28 -0.13 -0.47 8 35 0.07 0.17 0.00 0.05 0.07 -0.01 -0.15 -0.17 0.03 13 14 15 A A A Frequencies -- 289.0505 384.3367 423.9330 Red. masses -- 34.0570 29.9360 30.3838 Frc consts -- 1.6765 2.6054 3.2173 IR Inten -- 48.2176 153.2192 274.5116 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.10 0.29 0.22 0.09 0.56 0.86 0.12 -0.15 2 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.12 3 17 -0.05 0.14 0.00 -0.04 0.09 -0.05 -0.09 0.19 -0.01 4 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 5 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 6 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 7 17 0.64 -0.15 0.12 -0.07 -0.02 -0.48 -0.15 0.03 0.20 8 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 16 17 18 A A A Frequencies -- 492.9474 574.6054 614.7340 Red. masses -- 29.9256 29.4092 29.1084 Frc consts -- 4.2844 5.7210 6.4810 IR Inten -- 107.1297 121.8465 197.0652 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.20 0.83 -0.05 3 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 4 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 5 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 6 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 7 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 8 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -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 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 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 -- 3251.279626707.455707579.48005 X 0.99971 -0.02335 -0.00576 Y 0.02326 0.99962 -0.01498 Z 0.00611 0.01484 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): 0.55509 0.26906 0.23811 Zero-point vibrational energy 25835.9 (Joules/Mol) 6.17493 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.38 80.46 115.19 132.54 153.62 (Kelvin) 157.73 174.22 214.23 222.13 267.22 303.70 370.02 415.88 552.97 609.94 709.24 826.73 884.46 Zero-point correction= 0.009840 (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= -2352.445561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.949 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 45.014 Vibration 1 0.593 1.986 6.963 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 1.942 3.276 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 1.480 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 0.704004D+16 15.847575 36.490390 Total V=0 0.236495D+21 20.373822 46.912459 Vib (Bot) 0.590113D+01 0.770935 1.775144 Vib (Bot) 1 0.122238D+02 1.087207 2.503388 Vib (Bot) 2 0.369450D+01 0.567556 1.306845 Vib (Bot) 3 0.257220D+01 0.410304 0.944761 Vib (Bot) 4 0.223109D+01 0.348518 0.802492 Vib (Bot) 5 0.191947D+01 0.283182 0.652050 Vib (Bot) 6 0.186844D+01 0.271480 0.625106 Vib (Bot) 7 0.168725D+01 0.227178 0.523097 Vib (Bot) 8 0.136222D+01 0.134247 0.309115 Vib (Bot) 9 0.131169D+01 0.117833 0.271320 Vib (Bot) 10 0.107926D+01 0.033126 0.076275 Vib (Bot) 11 0.940525D+00 -0.026629 -0.061317 Vib (Bot) 12 0.756283D+00 -0.121316 -0.279340 Vib (Bot) 13 0.661933D+00 -0.179186 -0.412590 Vib (Bot) 14 0.469004D+00 -0.328823 -0.757144 Vib (Bot) 15 0.412943D+00 -0.384110 -0.884445 Vib (Bot) 16 0.335490D+00 -0.474320 -1.092163 Vib (Bot) 17 0.266626D+00 -0.574098 -1.321909 Vib (Bot) 18 0.239214D+00 -0.621214 -1.430398 Vib (V=0) 0.198236D+06 5.297182 12.197212 Vib (V=0) 1 0.127341D+02 1.104967 2.544280 Vib (V=0) 2 0.422818D+01 0.626154 1.441772 Vib (V=0) 3 0.312034D+01 0.494203 1.137943 Vib (V=0) 4 0.278643D+01 0.445049 1.024763 Vib (V=0) 5 0.248352D+01 0.395069 0.909679 Vib (V=0) 6 0.243419D+01 0.386354 0.889613 Vib (V=0) 7 0.225977D+01 0.354065 0.815264 Vib (V=0) 8 0.195108D+01 0.290276 0.668384 Vib (V=0) 9 0.190376D+01 0.279612 0.643831 Vib (V=0) 10 0.168945D+01 0.227746 0.524405 Vib (V=0) 11 0.156517D+01 0.194562 0.447995 Vib (V=0) 12 0.140662D+01 0.148177 0.341191 Vib (V=0) 13 0.132955D+01 0.123705 0.284842 Vib (V=0) 14 0.118554D+01 0.073916 0.170198 Vib (V=0) 15 0.114848D+01 0.060122 0.138437 Vib (V=0) 16 0.110212D+01 0.042231 0.097239 Vib (V=0) 17 0.106665D+01 0.028021 0.064521 Vib (V=0) 18 0.105428D+01 0.022955 0.052855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460227D+07 6.662972 15.342060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000011087 0.000001470 0.000000213 2 13 -0.000010889 0.000003551 0.000000012 3 17 -0.000000195 -0.000000100 0.000000609 4 17 -0.000000493 -0.000000148 -0.000000761 5 35 0.000009697 -0.000003251 -0.000000148 6 17 -0.000000210 0.000000394 0.000001306 7 17 0.000013257 -0.000002152 -0.000000068 8 35 -0.000000080 0.000000236 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013257 RMS 0.000004769 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 --- 0.07034 0.11208 0.12337 0.17641 0.23747 Eigenvalues --- 0.28375 0.38244 0.42197 Angle between quadratic step and forces= 34.67 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40848 -0.00001 0.00000 -0.00006 -0.00006 -2.40854 Y1 0.98563 0.00000 0.00000 -0.00001 -0.00001 0.98562 Z1 -0.36380 0.00000 0.00000 0.00001 0.00000 -0.36380 X2 3.75316 -0.00001 0.00000 -0.00006 -0.00006 3.75310 Y2 -0.45035 0.00000 0.00000 0.00003 0.00003 -0.45031 Z2 -0.45777 0.00000 0.00000 0.00000 0.00000 -0.45777 X3 -3.47504 0.00000 0.00000 0.00003 0.00003 -3.47501 Y3 4.78729 0.00000 0.00000 0.00001 0.00001 4.78729 Z3 -0.63533 0.00000 0.00000 0.00001 0.00000 -0.63533 X4 4.84304 0.00000 0.00000 -0.00002 -0.00002 4.84302 Y4 -4.25157 0.00000 0.00000 0.00003 0.00003 -4.25154 Z4 -0.37734 0.00000 0.00000 0.00000 0.00001 -0.37734 X5 0.77402 0.00001 0.00000 0.00011 0.00011 0.77413 Y5 0.45441 0.00000 0.00000 -0.00006 -0.00006 0.45435 Z5 3.05116 0.00000 0.00000 0.00001 0.00001 3.05117 X6 6.40286 0.00000 0.00000 -0.00004 -0.00004 6.40282 Y6 2.46752 0.00000 0.00000 0.00003 0.00003 2.46755 Z6 -0.78845 0.00000 0.00000 -0.00002 -0.00001 -0.78846 X7 0.59160 0.00001 0.00000 0.00010 0.00011 0.59171 Y7 0.10339 0.00000 0.00000 -0.00005 -0.00005 0.10334 Z7 -3.39204 0.00000 0.00000 0.00000 0.00000 -3.39203 X8 -5.33524 0.00000 0.00000 -0.00006 -0.00006 -5.33531 Y8 -2.16216 0.00000 0.00000 0.00002 0.00002 -2.16214 Z8 -0.22362 0.00000 0.00000 -0.00001 -0.00001 -0.22363 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-2.074325D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\08-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput integral=gr id=ultrafine\\Al2Cl4Br2 frequency\\0,1\Al,-1.274513,0.521571,-0.192515 \Al,1.986085,-0.238313,-0.242243\Cl,-1.838911,2.533323,-0.336202\Cl,2. 562828,-2.249832,-0.199682\Br,0.409596,0.240464,1.614605\Cl,3.388246,1 .305753,-0.417228\Cl,0.313063,0.05471,-1.794988\Br,-2.82329,-1.144166, -0.118333\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4111073\RMSD=2. 110e-09\RMSF=4.769e-06\ZeroPoint=0.0098404\Thermal=0.0225441\Dipole=0. 0453158,0.0252369,-0.0165388\DipoleDeriv=2.2469238,-0.0354357,0.051547 9,-0.0542331,1.8880837,-0.0445498,0.0670745,-0.04452,1.3383663,2.26082 19,-0.0677779,-0.0956961,-0.0969535,1.9019691,-0.0092771,-0.1090686,-0 .0064877,1.3744765,-0.486726,0.150548,-0.0218263,0.2424402,-0.9625301, 0.0584711,-0.0352975,0.0557899,-0.32065,-0.494388,0.1649265,0.0141642, 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63237,0.00545298,0.00131900,0.00091266,-0.00294368,-0.00323218,0.00679 612\\0.00001109,-0.00000147,-0.00000021,0.00001089,-0.00000355,-0.0000 0001,0.00000020,0.00000010,-0.00000061,0.00000049,0.00000015,0.0000007 6,-0.00000970,0.00000325,0.00000015,0.00000021,-0.00000039,-0.00000131 ,-0.00001326,0.00000215,0.00000007,0.00000008,-0.00000024,0.00000116\\ \@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 5 minutes 56.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 8 15:15:39 2015.