Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105465/Gau-10721.inp" -scrdir="/home/scan-user-1/run/105465/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10722. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773968.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-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; ------------------------------- SJL_Al2Cl4Br2_isomer4_frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.31312 0.05476 -1.795 Cl -1.83889 2.53334 -0.33621 Cl 3.38824 1.30572 -0.41717 Al 1.98603 -0.23831 -0.24223 Al -1.27455 0.52158 -0.19252 Br 0.40965 0.24043 1.61461 Br -2.82332 -1.14415 -0.11832 Cl 2.56278 -2.24984 -0.19977 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 0.313124 0.054763 -1.794996 2 17 0 -1.838890 2.533342 -0.336205 3 17 0 3.388236 1.305724 -0.417175 4 13 0 1.986034 -0.238308 -0.242231 5 13 0 -1.274552 0.521580 -0.192522 6 35 0 0.409652 0.240427 1.614610 7 35 0 -2.823322 -1.144151 -0.118316 8 17 0 2.562776 -2.249838 -0.199770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.592018 0.000000 3 Cl 3.594386 5.369958 0.000000 4 Al 2.301217 4.724503 2.093039 0.000000 5 Al 2.303597 2.094352 4.733597 3.348331 0.000000 6 Br 3.416021 3.757537 3.759650 2.482343 2.486225 7 Br 3.753124 3.813206 6.683910 4.895489 2.275710 8 Cl 3.594004 6.501699 3.656593 2.093009 4.733486 6 7 8 6 Br 0.000000 7 Br 3.920741 0.000000 8 Cl 3.758901 5.499020 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 0.313124 0.054763 -1.794996 2 17 0 -1.838890 2.533342 -0.336205 3 17 0 3.388236 1.305724 -0.417175 4 13 0 1.986034 -0.238308 -0.242231 5 13 0 -1.274552 0.521580 -0.192522 6 35 0 0.409652 0.240427 1.614610 7 35 0 -2.823322 -1.144151 -0.118316 8 17 0 2.562776 -2.249838 -0.199770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550867 0.2690644 0.2381089 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 790.7927695521 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=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. 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= 1.37D-11 5.19D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.80D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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 -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50588 -0.49656 -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 -0.05435 -0.03100 0.01314 0.01840 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04921 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20600 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36735 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43557 0.44022 0.46706 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57058 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64015 0.64568 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91798 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97545 1.00928 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27591 19.27173 19.58391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.897085 -0.018482 -0.018345 0.196582 0.191331 -0.048816 2 Cl -0.018482 16.829557 0.000043 -0.004828 0.413455 -0.017841 3 Cl -0.018345 0.000043 16.823074 0.418358 -0.004086 -0.017780 4 Al 0.196582 -0.004828 0.418358 11.287459 -0.041115 0.220256 5 Al 0.191331 0.413455 -0.004086 -0.041115 11.308407 0.216829 6 Br -0.048816 -0.017841 -0.017780 0.220256 0.216829 6.802615 7 Br -0.018324 -0.017225 -0.000002 -0.002387 0.443717 -0.017944 8 Cl -0.018450 -0.000002 -0.017295 0.417698 -0.004021 -0.017891 7 8 1 Cl -0.018324 -0.018450 2 Cl -0.017225 -0.000002 3 Cl -0.000002 -0.017295 4 Al -0.002387 0.417698 5 Al 0.443717 -0.004021 6 Br -0.017944 -0.017891 7 Br 6.761894 0.000020 8 Cl 0.000020 16.822998 Mulliken charges: 1 1 Cl -0.162580 2 Cl -0.184678 3 Cl -0.183967 4 Al 0.507977 5 Al 0.475483 6 Br -0.119428 7 Br -0.149750 8 Cl -0.183057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162580 2 Cl -0.184678 3 Cl -0.183967 4 Al 0.507977 5 Al 0.475483 6 Br -0.119428 7 Br -0.149750 8 Cl -0.183057 APT charges: 1 1 Cl -0.721296 2 Cl -0.589959 3 Cl -0.582252 4 Al 1.845736 5 Al 1.824472 6 Br -0.673018 7 Br -0.524825 8 Cl -0.578858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.721296 2 Cl -0.589959 3 Cl -0.582252 4 Al 1.845736 5 Al 1.824472 6 Br -0.673018 7 Br -0.524825 8 Cl -0.578858 Electronic spatial extent (au): = 3152.7219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1139 Y= 0.0644 Z= -0.0420 Tot= 0.1374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2268 YY= -114.3350 ZZ= -103.5583 XY= 0.2114 XZ= 0.3022 YZ= 0.5635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8534 YY= -2.9616 ZZ= 7.8151 XY= 0.2114 XZ= 0.3022 YZ= 0.5635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4324 YYY= -34.6487 ZZZ= 48.6255 XYY= -30.2392 XXY= -11.2710 XXZ= 21.1796 XZZ= -26.4026 YZZ= -10.2302 YYZ= 19.2128 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9059 YYYY= -1300.6257 ZZZZ= -635.6652 XXXY= 117.5215 XXXZ= 41.7790 YYYX= 138.7446 YYYZ= 17.4850 ZZZX= 32.4763 ZZZY= 18.6822 XXYY= -734.0502 XXZZ= -583.5393 YYZZ= -327.3804 XXYZ= 8.2063 YYXZ= 10.8012 ZZXY= 33.8416 N-N= 7.907927695521D+02 E-N=-7.165640471871D+03 KE= 2.329886753197D+03 Exact polarizability: 123.092 2.399 110.461 -0.784 -1.202 84.626 Approx polarizability: 152.667 8.947 156.798 -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 --- -0.2500 -0.0015 0.0005 0.0021 1.1053 1.7993 Low frequencies --- 16.9403 55.9183 80.0639 Diagonal vibrational polarizability: 100.4595918 71.1227551 44.7309353 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 -- 16.9401 55.9183 80.0639 Red. masses -- 42.7087 41.0450 42.8382 Frc consts -- 0.0072 0.0756 0.1618 IR Inten -- 0.3969 0.0379 0.1240 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 -0.37 -0.02 0.10 0.01 0.01 0.52 0.46 0.25 -0.06 3 17 0.30 -0.35 0.06 -0.05 -0.03 -0.56 -0.49 0.17 -0.12 4 13 -0.06 -0.03 0.00 -0.01 -0.01 0.01 -0.25 -0.03 -0.01 5 13 -0.03 0.07 0.01 -0.01 -0.02 0.14 0.10 0.15 -0.03 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 -0.52 -0.17 -0.05 0.02 0.01 0.47 -0.35 -0.05 0.06 4 5 6 A A A Frequencies -- 92.1219 106.7744 109.6226 Red. masses -- 45.0313 36.5844 43.3352 Frc consts -- 0.2252 0.2457 0.3068 IR Inten -- 0.5548 0.0157 5.1467 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 0.25 -0.07 0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 3 17 -0.18 0.07 0.33 0.27 0.17 -0.07 0.02 -0.01 0.37 4 13 -0.06 -0.07 0.02 0.06 0.35 -0.02 -0.02 -0.02 -0.14 5 13 0.01 -0.13 0.13 0.02 -0.32 0.00 -0.04 -0.04 -0.27 6 35 0.16 0.39 0.12 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 -0.07 0.14 8 17 -0.08 -0.09 -0.49 -0.47 0.21 0.07 0.06 0.01 0.26 7 8 9 A A A Frequencies -- 121.0899 148.8991 154.3885 Red. masses -- 41.4726 35.4159 36.7687 Frc consts -- 0.3583 0.4626 0.5164 IR Inten -- 7.5800 5.2072 6.2735 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 -0.34 -0.24 -0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 3 17 -0.35 0.35 0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 4 13 0.08 -0.07 -0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 5 13 0.22 -0.07 -0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 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 -0.39 -0.20 0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 10 11 12 A A A Frequencies -- 185.7295 211.0783 257.1776 Red. masses -- 35.9637 33.2907 39.7129 Frc consts -- 0.7309 0.8739 1.5476 IR Inten -- 0.9052 20.8687 9.6210 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 0.01 0.37 -0.03 0.05 -0.17 -0.01 0.13 -0.40 -0.03 3 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.15 -0.01 4 13 0.38 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.42 5 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 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 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.17 -0.03 13 14 15 A A A Frequencies -- 289.0620 384.3411 423.9176 Red. masses -- 34.0578 29.9360 30.3843 Frc consts -- 1.6767 2.6054 3.2171 IR Inten -- 48.2238 153.2154 274.4785 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 -0.05 0.14 0.00 0.04 -0.09 0.05 -0.09 0.19 -0.01 3 17 -0.22 -0.28 -0.01 -0.04 -0.04 0.05 -0.09 -0.10 0.02 4 13 -0.38 0.08 -0.07 -0.05 -0.02 -0.59 0.15 -0.05 -0.12 5 13 -0.04 0.10 0.29 -0.22 -0.09 -0.56 0.86 0.12 -0.15 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 -0.08 0.34 -0.05 -0.02 0.06 0.05 -0.04 0.14 0.01 16 17 18 A A A Frequencies -- 492.9600 574.6160 614.7250 Red. masses -- 29.9253 29.4092 29.1085 Frc consts -- 4.2846 5.7212 6.4808 IR Inten -- 107.1663 121.8280 197.0823 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 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 3 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 4 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.20 0.83 -0.05 5 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 6 35 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.00 7 35 0.04 0.03 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 8 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 ------------------- - 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 -- 3251.278316707.468257579.47958 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: 24.37 80.45 115.19 132.54 153.62 (Kelvin) 157.72 174.22 214.23 222.13 267.22 303.69 370.02 415.90 552.98 609.92 709.26 826.74 884.45 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 36.861 121.950 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 6.964 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 1.479 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 0.704316D+16 15.847768 36.490834 Total V=0 0.236601D+21 20.374017 46.912907 Vib (Bot) 0.590374D+01 0.771128 1.775587 Vib (Bot) 1 0.122294D+02 1.087404 2.503841 Vib (Bot) 2 0.369463D+01 0.567571 1.306881 Vib (Bot) 3 0.257221D+01 0.410307 0.944767 Vib (Bot) 4 0.223105D+01 0.348509 0.802471 Vib (Bot) 5 0.191947D+01 0.283181 0.652049 Vib (Bot) 6 0.186848D+01 0.271490 0.625128 Vib (Bot) 7 0.168722D+01 0.227173 0.523085 Vib (Bot) 8 0.136222D+01 0.134247 0.309115 Vib (Bot) 9 0.131168D+01 0.117829 0.271310 Vib (Bot) 10 0.107925D+01 0.033121 0.076264 Vib (Bot) 11 0.940553D+00 -0.026617 -0.061287 Vib (Bot) 12 0.756287D+00 -0.121313 -0.279334 Vib (Bot) 13 0.661903D+00 -0.179206 -0.412636 Vib (Bot) 14 0.468997D+00 -0.328830 -0.757159 Vib (Bot) 15 0.412963D+00 -0.384089 -0.884397 Vib (Bot) 16 0.335478D+00 -0.474336 -1.092199 Vib (Bot) 17 0.266618D+00 -0.574110 -1.321938 Vib (Bot) 18 0.239219D+00 -0.621204 -1.430374 Vib (V=0) 0.198325D+06 5.297377 12.197660 Vib (V=0) 1 0.127396D+02 1.105156 2.544715 Vib (V=0) 2 0.422831D+01 0.626167 1.441803 Vib (V=0) 3 0.312036D+01 0.494205 1.137948 Vib (V=0) 4 0.278639D+01 0.445042 1.024746 Vib (V=0) 5 0.248352D+01 0.395068 0.909678 Vib (V=0) 6 0.243423D+01 0.386361 0.889629 Vib (V=0) 7 0.225975D+01 0.354061 0.815255 Vib (V=0) 8 0.195108D+01 0.290276 0.668384 Vib (V=0) 9 0.190375D+01 0.279610 0.643825 Vib (V=0) 10 0.168944D+01 0.227744 0.524399 Vib (V=0) 11 0.156519D+01 0.194568 0.448010 Vib (V=0) 12 0.140663D+01 0.148179 0.341194 Vib (V=0) 13 0.132953D+01 0.123697 0.284824 Vib (V=0) 14 0.118554D+01 0.073914 0.170194 Vib (V=0) 15 0.114849D+01 0.060127 0.138448 Vib (V=0) 16 0.110212D+01 0.042228 0.097233 Vib (V=0) 17 0.106664D+01 0.028019 0.064517 Vib (V=0) 18 0.105428D+01 0.022956 0.052858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460227D+07 6.662972 15.342061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000177 -0.000000436 0.000000582 2 17 -0.000000942 0.000000292 0.000001101 3 17 0.000001810 0.000002268 0.000001303 4 13 0.000000265 -0.000001100 -0.000001482 5 13 0.000001087 -0.000000014 0.000000177 6 35 -0.000001802 -0.000001174 0.000000111 7 35 0.000000390 0.000000081 -0.000001733 8 17 -0.000000631 0.000000084 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000001036 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 --- 0.07035 0.11208 0.12338 0.17641 0.23746 Eigenvalues --- 0.28376 0.38246 0.42196 Angle between quadratic step and forces= 65.81 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000000 0.000007 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.59172 0.00000 0.00000 -0.00002 -0.00002 0.59170 Y1 0.10349 0.00000 0.00000 -0.00008 -0.00008 0.10341 Z1 -3.39205 0.00000 0.00000 0.00000 0.00001 -3.39204 X2 -3.47500 0.00000 0.00000 0.00002 0.00002 -3.47498 Y2 4.78732 0.00000 0.00000 0.00002 0.00002 4.78734 Z2 -0.63534 0.00000 0.00000 0.00008 0.00009 -0.63524 X3 6.40284 0.00000 0.00000 -0.00001 -0.00001 6.40283 Y3 2.46746 0.00000 0.00000 0.00005 0.00005 2.46751 Z3 -0.78835 0.00000 0.00000 -0.00006 -0.00007 -0.78841 X4 3.75306 0.00000 0.00000 0.00002 0.00002 3.75308 Y4 -0.45034 0.00000 0.00000 0.00000 0.00001 -0.45033 Z4 -0.45775 0.00000 0.00000 -0.00004 -0.00004 -0.45779 X5 -2.40855 0.00000 0.00000 0.00001 0.00001 -2.40854 Y5 0.98564 0.00000 0.00000 0.00001 0.00001 0.98565 Z5 -0.36381 0.00000 0.00000 0.00001 0.00003 -0.36379 X6 0.77413 0.00000 0.00000 -0.00002 -0.00001 0.77412 Y6 0.45434 0.00000 0.00000 -0.00006 -0.00006 0.45428 Z6 3.05117 0.00000 0.00000 -0.00001 0.00000 3.05117 X7 -5.33530 0.00000 0.00000 -0.00004 -0.00003 -5.33534 Y7 -2.16213 0.00000 0.00000 0.00005 0.00004 -2.16209 Z7 -0.22359 0.00000 0.00000 -0.00012 -0.00011 -0.22369 X8 4.84294 0.00000 0.00000 0.00002 0.00003 4.84297 Y8 -4.25158 0.00000 0.00000 0.00001 0.00001 -4.25157 Z8 -0.37751 0.00000 0.00000 0.00008 0.00008 -0.37743 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.134385D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\SJL_Al2Cl4Br2_isomer4_frequency\\0,1\Cl,0.3131241,0.0547 6266,-1.7949961\Cl,-1.83889036,2.53334187,-0.33620544\Cl,3.38823587,1. 30572387,-0.41717479\Al,1.98603416,-0.23830844,-0.24223119\Al,-1.27455 198,0.52157994,-0.19252197\Br,0.40965208,0.24042678,1.61460995\Br,-2.8 2332167,-1.14415137,-0.1183164\Cl,2.56277553,-2.24983834,-0.19976972\\ Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4111073\RMSD=2.110e-09\RMS F=1.036e-06\ZeroPoint=0.0098404\Thermal=0.0225441\Dipole=0.0448068,0.0 253227,-0.0165067\DipoleDeriv=-1.0952495,0.1494375,0.0156217,0.1675306 ,-0.3361947,-0.0244462,0.0181776,-0.0201368,-0.7324442,-0.4867112,0.15 05327,-0.0218237,0.2424334,-0.9625219,0.0584699,-0.035295,0.05579,-0.3 20643,-0.7542638,-0.2542652,0.0561483,-0.3574475,-0.6614966,0.0480982, 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74,-0.00005931,0.08089611,0.09886233,-0.00555152,-0.00127659,0.0016333 6,0.00005984,-0.00010353,0.00059623,-0.00917824,-0.01003172,0.00915520 ,-0.02970975,0.00340093,-0.02541722,0.00218694,-0.00323563,-0.00013819 ,-0.07604602,-0.07241922,0.00857944,0.16084761,0.00402203,-0.00962297, 0.00381851,-0.00086906,-0.00075664,-0.00020518,-0.07479005,-0.09302257 ,0.00961666,0.02410378,0.25884051,-0.01303890,0.00109180,-0.04304996,0 .00001093,-0.00014364,-0.00459787,0.00815116,0.00901728,-0.01024958,-0 .00282465,-0.01101692,0.07417332,-0.02798453,0.00549270,0.02378943,-0. 02032127,0.03647267,-0.00279025,0.00328204,0.00132891,-0.00019507,-0.0 1790588,0.00538403,-0.00083485,0.14443839,0.00498575,-0.01043715,-0.00 763503,0.03804357,-0.14857454,0.01028242,-0.00110032,-0.00172461,-0.00 019887,0.00544395,0.00420127,0.00194069,0.00883819,0.23707747,0.012434 04,-0.00478205,-0.04366515,-0.00262830,0.00968467,-0.00956440,-0.00031 133,-0.00015621,-0.00460191,0.00313941,0.00104623,0.03407599,-0.003940 86,-0.00938413,0.07188240,0.00682062,-0.00082130,-0.00045394,-0.002406 17,0.00365261,-0.00436763,-0.00531838,-0.00203646,0.00596754,-0.021153 06,0.00365273,0.00949894,-0.02299925,0.00264574,-0.01121262,0.05238282 ,-0.00083645,0.00346487,-0.00110070,0.00417841,-0.00183418,0.00388807, -0.00231470,0.00112760,0.00156486,0.00424134,-0.00909388,-0.00413017,0 .00203295,-0.00828504,0.00062673,-0.00901828,0.01624587,-0.00086354,-0 .00117956,-0.01796429,-0.00239028,0.00146503,0.00031045,0.00296612,0.0 0032271,0.00006138,0.01753415,-0.00587612,-0.03705490,-0.01834872,0.00 252678,-0.03558480,0.00098342,0.00432440,0.08909449,-0.00575413,-0.002 47800,0.00209505,0.00149536,-0.00031756,-0.00003001,-0.00078839,-0.000 34541,0.00006880,0.00285349,-0.00099686,-0.00003144,-0.06072253,-0.058 02442,0.00282258,-0.00514312,-0.00243941,-0.00199923,0.06857291,-0.001 96495,0.00107952,0.00005281,-0.00398558,-0.00631493,0.00041514,-0.0003 6871,0.00007089,0.00006926,0.00128230,-0.00152947,-0.00022100,-0.05625 531,-0.07160845,0.00306354,-0.00233068,0.00081656,-0.00017180,0.063791 03,0.07665024,0.00545212,0.00131871,0.00091279,0.00025774,0.00063966,0 .00243813,0.00005165,0.00001684,0.00063237,-0.00033691,-0.00005368,-0. 00399496,0.00220411,0.00263671,-0.00792113,-0.00470661,-0.00134031,0.0 0062965,-0.00294418,-0.00323312,0.00679560,-0.00327525,0.00493977,-0.0 0202745,-0.00037706,0.00062493,0.00000292,0.00184440,-0.00429558,0.000 24921,-0.02107332,0.03949340,-0.00093119,0.00221303,-0.00083246,-0.000 30292,-0.00218346,0.00415615,0.00211808,-0.00051358,-0.00016810,0.0000 2206,0.02336525,0.00452123,-0.00228834,0.00106938,0.00063463,-0.000372 06,0.00006973,-0.00019242,-0.00731922,0.00035993,0.03718255,-0.1490162 4,0.00346195,-0.00329414,-0.00064896,-0.00009877,0.00425564,-0.0024418 1,-0.00141144,0.00081064,0.00083564,0.00001519,-0.04391812,0.16125100, -0.00486329,0.00389915,0.00126601,-0.00000999,0.00001391,0.00071931,0. 00011450,0.00085870,0.00277295,-0.00053604,0.00267051,-0.00930204,0.00 011619,-0.00016858,-0.00462101,0.00429090,-0.00383288,0.00050801,0.000 01844,0.00002519,0.00050754,0.00086929,-0.00346599,0.00814924\\0.00000 018,0.00000044,-0.00000058,0.00000094,-0.00000029,-0.00000110,-0.00000 181,-0.00000227,-0.00000130,-0.00000026,0.00000110,0.00000148,-0.00000 109,0.00000001,-0.00000018,0.00000180,0.00000117,-0.00000011,-0.000000 39,-0.00000008,0.00000173,0.00000063,-0.00000008,0.00000006\\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 5 minutes 45.1 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 13:55:42 2015.