Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89149/Gau-4022.inp" -scrdir="/home/scan-user-1/run/89149/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4023. 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 4-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6634916.cx1b/rwf ------------------------------------------------------- # freq rb3lyp/gen geom=connectivity 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=-5,116=1,140=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; ------------------- Al2Br2Cl4_CN_1_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.31552 -2.60815 0. Al 0.46917 -1.62063 0. Al 0.45062 1.62533 0. Cl 0.45062 0.00219 -1.62715 Cl 0.45062 0.00219 1.62715 Br -1.52235 2.75699 0. Br -1.49313 -2.77112 0. Cl 2.28822 2.62927 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.315518 -2.608155 0.000000 2 13 0 0.469174 -1.620632 0.000000 3 13 0 0.450616 1.625332 0.000000 4 17 0 0.450616 0.002188 -1.627147 5 17 0 0.450616 0.002188 1.627147 6 35 0 -1.522346 2.756992 0.000000 7 35 0 -1.493132 -2.771119 0.000000 8 17 0 2.288218 2.629271 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093845 0.000000 3 Al 4.626043 3.246018 0.000000 4 Cl 3.597132 2.298151 2.298304 0.000000 5 Cl 3.597132 2.298151 2.298304 3.254294 0.000000 6 Br 6.596514 4.809339 2.274474 3.758873 3.758873 7 Br 3.812135 2.274701 4.806968 3.757260 3.757260 8 Cl 5.237496 4.622834 2.093961 3.595268 3.595268 6 7 8 6 Br 0.000000 7 Br 5.528188 0.000000 8 Cl 3.812704 6.592634 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.315518 -2.608155 0.000000 2 13 0 -0.469174 -1.620632 0.000000 3 13 0 -0.450616 1.625332 0.000000 4 17 0 -0.450616 0.002188 1.627147 5 17 0 -0.450616 0.002188 -1.627147 6 35 0 1.522346 2.756992 0.000000 7 35 0 1.493132 -2.771119 0.000000 8 17 0 -2.288218 2.629271 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382311 0.2510772 0.1957717 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 13 No pseudopotential on this center. 3 13 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 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 0.1398310000D+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 0.1398310000D+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 **** 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 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.8978112381 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.44D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41626654 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=45260458. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.07D+02 4.48D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 1.05D+01 8.32D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 2.11D-01 9.85D-02. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 8.53D-03 1.84D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 2.05D-05 1.09D-03. 22 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 5.44D-08 7.06D-05. 9 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 5.75D-11 1.40D-06. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.11D-13 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 24 vectors. Isotropic polarizability for W= 0.000000 104.80 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 -- -101.59181-101.59179-101.53726-101.53721 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52753 -9.52747 -9.47101 -9.47095 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23064 -7.23058 -7.22597 -7.22592 Alpha occ. eigenvalues -- -7.22576 -7.22571 -4.25133 -4.25130 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80282 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88772 -0.83718 -0.83562 -0.78019 Alpha occ. eigenvalues -- -0.77944 -0.51122 -0.50842 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42582 -0.41233 -0.41199 -0.40139 -0.38671 Alpha occ. eigenvalues -- -0.37259 -0.35482 -0.35256 -0.35062 -0.34939 Alpha occ. eigenvalues -- -0.32298 -0.32278 -0.31976 -0.31905 Alpha virt. eigenvalues -- -0.06383 -0.04771 -0.03210 0.01409 0.01951 Alpha virt. eigenvalues -- 0.02802 0.03038 0.05134 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13385 0.14619 0.14936 0.17135 0.18198 Alpha virt. eigenvalues -- 0.19676 0.27901 0.32839 0.33001 0.33494 Alpha virt. eigenvalues -- 0.33675 0.34871 0.37526 0.37699 0.37836 Alpha virt. eigenvalues -- 0.40933 0.43203 0.43773 0.47853 0.47931 Alpha virt. eigenvalues -- 0.50577 0.51282 0.52097 0.53704 0.54156 Alpha virt. eigenvalues -- 0.54402 0.55276 0.55282 0.58694 0.61771 Alpha virt. eigenvalues -- 0.61975 0.63106 0.64141 0.65056 0.65095 Alpha virt. eigenvalues -- 0.66712 0.69182 0.74054 0.79898 0.80706 Alpha virt. eigenvalues -- 0.81575 0.84439 0.84532 0.85545 0.85677 Alpha virt. eigenvalues -- 0.85771 0.86031 0.89705 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97547 1.05753 1.06508 1.09198 Alpha virt. eigenvalues -- 1.14461 1.25499 1.25847 19.15909 19.51488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823472 0.420069 -0.004538 -0.018374 -0.018374 -0.000003 2 Al 0.420069 11.289908 -0.043736 0.199071 0.199071 -0.002347 3 Al -0.004538 -0.043736 11.289876 0.199006 0.199006 0.449438 4 Cl -0.018374 0.199071 0.199006 16.884261 -0.050080 -0.018012 5 Cl -0.018374 0.199071 0.199006 -0.050080 16.884261 -0.018012 6 Br -0.000003 -0.002347 0.449438 -0.018012 -0.018012 6.754802 7 Br -0.017306 0.449351 -0.002318 -0.018089 -0.018089 0.000005 8 Cl 0.000022 -0.004513 0.420023 -0.018470 -0.018470 -0.017269 7 8 1 Cl -0.017306 0.000022 2 Al 0.449351 -0.004513 3 Al -0.002318 0.420023 4 Cl -0.018089 -0.018470 5 Cl -0.018089 -0.018470 6 Br 0.000005 -0.017269 7 Br 6.755427 -0.000003 8 Cl -0.000003 16.823872 Mulliken charges: 1 1 Cl -0.184967 2 Al 0.493124 3 Al 0.493242 4 Cl -0.159314 5 Cl -0.159314 6 Br -0.148602 7 Br -0.148976 8 Cl -0.185193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184967 2 Al 0.493124 3 Al 0.493242 4 Cl -0.159314 5 Cl -0.159314 6 Br -0.148602 7 Br -0.148976 8 Cl -0.185193 APT charges: 1 1 Cl -0.584085 2 Al 1.822925 3 Al 1.822888 4 Cl -0.722517 5 Cl -0.722517 6 Br -0.516146 7 Br -0.516384 8 Cl -0.584163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.584085 2 Al 1.822925 3 Al 1.822888 4 Cl -0.722517 5 Cl -0.722517 6 Br -0.516146 7 Br -0.516384 8 Cl -0.584163 Electronic spatial extent (au): = 2830.4967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1628 Y= 0.0051 Z= 0.0000 Tot= 0.1629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.5132 YY= -116.8682 ZZ= -102.9094 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0830 YY= -5.4379 ZZ= 8.5209 XY= 0.0037 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.0433 YYY= -0.4879 ZZZ= 0.0000 XYY= 37.8142 XXY= -0.1893 XXZ= 0.0000 XZZ= 32.7084 YZZ= -0.1499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.3669 YYYY= -3099.3639 ZZZZ= -521.3345 XXXY= -5.0233 XXXZ= 0.0000 YYYX= -4.5496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.9085 XXZZ= -330.3713 YYZZ= -573.0537 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4174 N-N= 8.258978112381D+02 E-N=-7.235222647718D+03 KE= 2.329922711207D+03 Symmetry A' KE= 1.735904811262D+03 Symmetry A" KE= 5.940178999456D+02 Exact polarizability: 118.537 0.039 117.738 0.000 0.000 78.137 Approx polarizability: 171.529 -0.073 143.367 0.000 0.000 111.004 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0587 -2.0775 -0.0021 0.0019 0.0028 1.5545 Low frequencies --- 17.2003 50.9114 78.5451 Diagonal vibrational polarizability: 73.5588151 98.6211698 41.1662338 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 17.2003 50.9114 78.5451 Red. masses -- 51.7036 43.2942 42.3562 Frc consts -- 0.0090 0.0661 0.1540 IR Inten -- 0.4372 0.0000 0.0222 Atom AN X Y Z X Y Z X Y Z 1 17 -0.11 0.37 0.00 0.00 0.00 0.61 -0.25 0.55 0.00 2 13 0.09 0.00 0.00 0.00 0.00 0.12 -0.02 0.13 0.00 3 13 0.09 0.00 0.00 0.00 0.00 -0.12 -0.03 -0.13 0.00 4 17 0.39 0.00 0.00 0.00 0.12 0.00 0.15 0.00 0.08 5 17 0.39 0.00 0.00 0.00 -0.12 0.00 0.15 0.00 -0.08 6 35 -0.15 0.41 0.00 0.00 0.00 0.31 0.05 -0.29 0.00 7 35 -0.15 -0.41 0.00 0.00 0.00 -0.31 0.06 0.29 0.00 8 17 -0.12 -0.37 0.00 0.00 0.00 -0.61 -0.26 -0.55 0.00 4 5 6 A' A" A' Frequencies -- 98.9643 103.1436 120.5348 Red. masses -- 41.9850 37.9316 38.6331 Frc consts -- 0.2423 0.2378 0.3307 IR Inten -- 0.1743 2.7565 12.9175 Atom AN X Y Z X Y Z X Y Z 1 17 0.25 0.38 0.00 0.00 0.00 0.03 0.37 -0.38 0.00 2 13 0.37 0.15 0.00 0.00 0.00 -0.25 0.01 0.28 0.00 3 13 -0.36 0.15 0.00 0.00 0.00 -0.25 -0.01 0.28 0.00 4 17 0.00 0.17 0.00 0.54 0.00 -0.32 0.00 0.29 0.00 5 17 0.00 0.17 0.00 -0.54 0.00 -0.32 0.00 0.29 0.00 6 35 -0.15 -0.29 0.00 0.00 0.00 0.21 0.23 -0.06 0.00 7 35 0.14 -0.30 0.00 0.00 0.00 0.21 -0.23 -0.06 0.00 8 17 -0.25 0.38 0.00 0.00 0.00 0.03 -0.38 -0.37 0.00 7 8 9 A" A" A' Frequencies -- 122.7144 156.7773 158.4531 Red. masses -- 34.1956 31.3191 41.2690 Frc consts -- 0.3034 0.4536 0.6105 IR Inten -- 5.9811 0.0000 5.1403 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.43 0.00 0.00 0.26 0.05 -0.30 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.15 0.06 0.00 3 13 0.00 0.00 -0.25 0.00 0.00 0.53 -0.15 -0.06 0.00 4 17 -0.36 0.00 -0.35 0.00 -0.38 0.00 0.55 0.00 0.02 5 17 0.36 0.00 -0.35 0.00 0.38 0.00 0.55 0.00 -0.02 6 35 0.00 0.00 0.05 0.00 0.00 -0.09 -0.22 -0.17 0.00 7 35 0.00 0.00 0.05 0.00 0.00 0.09 -0.21 0.17 0.00 8 17 0.00 0.00 0.43 0.00 0.00 -0.26 0.05 0.30 0.00 10 11 12 A' A" A' Frequencies -- 193.9174 263.7829 278.8496 Red. masses -- 35.0476 31.0109 38.2988 Frc consts -- 0.7765 1.2713 1.7546 IR Inten -- 1.5873 0.0000 25.4962 Atom AN X Y Z X Y Z X Y Z 1 17 0.42 0.14 0.00 0.00 0.00 -0.04 -0.32 -0.20 0.00 2 13 0.18 0.38 0.00 0.00 0.00 -0.50 -0.18 -0.10 0.00 3 13 0.17 -0.39 0.00 0.00 0.00 0.50 0.18 -0.11 0.00 4 17 -0.14 0.00 0.27 0.00 0.50 0.00 0.00 0.52 0.00 5 17 -0.14 0.00 -0.27 0.00 -0.50 0.00 0.00 0.52 0.00 6 35 -0.18 -0.02 0.00 0.00 0.00 0.01 -0.19 -0.10 0.00 7 35 -0.18 0.02 0.00 0.00 0.00 -0.01 0.19 -0.11 0.00 8 17 0.42 -0.14 0.00 0.00 0.00 0.04 0.32 -0.20 0.00 13 14 15 A' A" A' Frequencies -- 308.6426 413.1349 419.9823 Red. masses -- 36.3716 29.3579 30.2085 Frc consts -- 2.0414 2.9523 3.1394 IR Inten -- 2.2069 149.0754 411.2012 Atom AN X Y Z X Y Z X Y Z 1 17 -0.20 -0.15 0.00 0.00 0.00 -0.04 -0.12 -0.09 0.00 2 13 -0.13 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 13 -0.13 -0.05 0.00 0.00 0.00 0.59 0.23 0.60 0.00 4 17 0.04 0.00 0.63 0.00 0.00 -0.38 0.00 -0.21 0.00 5 17 0.04 0.00 -0.63 0.00 0.00 -0.38 0.00 -0.21 0.00 6 35 0.12 0.07 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 7 35 0.12 -0.07 0.00 0.00 0.00 -0.02 0.12 -0.08 0.00 8 17 -0.20 0.15 0.00 0.00 0.00 -0.04 0.12 -0.09 0.00 16 17 18 A' A' A' Frequencies -- 461.1944 570.2280 582.2443 Red. masses -- 29.5959 29.4405 29.3169 Frc consts -- 3.7089 5.6402 5.8557 IR Inten -- 34.4740 32.0832 277.8529 Atom AN X Y Z X Y Z X Y Z 1 17 -0.08 -0.07 0.00 0.31 0.16 0.00 -0.31 -0.16 0.00 2 13 -0.25 0.61 0.00 -0.59 -0.14 0.00 0.58 0.19 0.00 3 13 -0.26 -0.61 0.00 0.59 -0.15 0.00 0.58 -0.19 0.00 4 17 0.02 0.00 -0.19 0.00 0.01 0.00 -0.02 0.00 -0.03 5 17 0.02 0.00 0.19 0.00 0.01 0.00 -0.02 0.00 0.03 6 35 0.11 0.07 0.00 -0.06 -0.03 0.00 -0.05 -0.02 0.00 7 35 0.11 -0.07 0.00 0.06 -0.03 0.00 -0.05 0.03 0.00 8 17 -0.08 0.07 0.00 -0.31 0.17 0.00 -0.31 0.17 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 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 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 -- 3353.097107187.994399218.60037 X 0.00576 0.99998 0.00000 Y 0.99998 -0.00576 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02583 0.01205 0.00940 Rotational constants (GHZ): 0.53823 0.25108 0.19577 Zero-point vibrational energy 26313.2 (Joules/Mol) 6.28900 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.75 73.25 113.01 142.39 148.40 (Kelvin) 173.42 176.56 225.57 227.98 279.00 379.52 401.20 444.07 594.41 604.26 663.55 820.43 837.72 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034141 Sum of electronic and zero-point Energies= -2352.406244 Sum of electronic and thermal Energies= -2352.393700 Sum of electronic and thermal Enthalpies= -2352.392756 Sum of electronic and thermal Free Energies= -2352.450407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 121.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.763 Vibrational 12.383 30.801 44.109 Vibration 1 0.593 1.986 6.934 Vibration 2 0.595 1.977 4.782 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.394 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.739 1.637 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.442 0.916 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.505305D+16 15.703553 36.158768 Total V=0 0.205787D+21 20.313418 46.773373 Vib (Bot) 0.365325D+01 0.562680 1.295618 Vib (Bot) 1 0.120443D+02 1.080782 2.488592 Vib (Bot) 2 0.406009D+01 0.608536 1.401205 Vib (Bot) 3 0.262257D+01 0.418726 0.964153 Vib (Bot) 4 0.207417D+01 0.316844 0.729561 Vib (Bot) 5 0.198850D+01 0.298526 0.687381 Vib (Bot) 6 0.169521D+01 0.229224 0.527809 Vib (Bot) 7 0.166425D+01 0.221219 0.509376 Vib (Bot) 8 0.129077D+01 0.110850 0.255242 Vib (Bot) 9 0.127647D+01 0.106012 0.244102 Vib (Bot) 10 0.103061D+01 0.013093 0.030148 Vib (Bot) 11 0.734954D+00 -0.133740 -0.307948 Vib (Bot) 12 0.689900D+00 -0.161214 -0.371209 Vib (Bot) 13 0.613142D+00 -0.212439 -0.489159 Vib (Bot) 14 0.427237D+00 -0.369332 -0.850417 Vib (Bot) 15 0.418093D+00 -0.378727 -0.872051 Vib (Bot) 16 0.368435D+00 -0.433640 -0.998492 Vib (Bot) 17 0.269841D+00 -0.568892 -1.309923 Vib (Bot) 18 0.261127D+00 -0.583149 -1.342750 Vib (V=0) 0.148780D+06 5.172544 11.910223 Vib (V=0) 1 0.125547D+02 1.098805 2.530093 Vib (V=0) 2 0.459076D+01 0.661885 1.524046 Vib (V=0) 3 0.316980D+01 0.501032 1.153669 Vib (V=0) 4 0.263358D+01 0.420547 0.968345 Vib (V=0) 5 0.255040D+01 0.406608 0.936250 Vib (V=0) 6 0.226741D+01 0.355531 0.818640 Vib (V=0) 7 0.223774D+01 0.349809 0.805466 Vib (V=0) 8 0.188423D+01 0.275134 0.633520 Vib (V=0) 9 0.187091D+01 0.272052 0.626423 Vib (V=0) 10 0.164549D+01 0.216296 0.498039 Vib (V=0) 11 0.138891D+01 0.142673 0.328518 Vib (V=0) 12 0.135203D+01 0.130988 0.301610 Vib (V=0) 13 0.129117D+01 0.110982 0.255545 Vib (V=0) 14 0.115767D+01 0.063585 0.146410 Vib (V=0) 15 0.115177D+01 0.061365 0.141298 Vib (V=0) 16 0.112108D+01 0.049638 0.114295 Vib (V=0) 17 0.106817D+01 0.028639 0.065944 Vib (V=0) 18 0.106408D+01 0.026975 0.062111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.533588D+07 6.727206 15.489964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000003851 0.000020899 0.000000000 2 13 -0.000040734 0.000001945 0.000000000 3 13 0.000133941 -0.000053083 0.000000000 4 17 -0.000026841 0.000007315 0.000027010 5 17 -0.000026841 0.000007315 -0.000027010 6 35 -0.000017463 -0.000013616 0.000000000 7 35 0.000004813 -0.000002270 0.000000000 8 17 -0.000030725 0.000031497 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133941 RMS 0.000034360 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 --- 0.00059 0.00471 0.01112 0.01630 0.01664 Eigenvalues --- 0.01971 0.02235 0.03007 0.03880 0.05398 Eigenvalues --- 0.08362 0.11794 0.13751 0.19255 0.23346 Eigenvalues --- 0.26914 0.37779 0.39084 Angle between quadratic step and forces= 51.73 degrees. ClnCor: largest displacement from symmetrization is 4.69D-11 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.02D-15 for atom 1. TrRot= -0.000010 0.000173 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.37570 0.00000 0.00000 -0.00062 -0.00063 4.37507 Y1 -4.92870 0.00002 0.00000 0.00117 0.00135 -4.92735 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.88661 -0.00004 0.00000 -0.00145 -0.00146 0.88515 Y2 -3.06255 0.00000 0.00000 -0.00029 -0.00012 -3.06267 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.85154 0.00013 0.00000 0.00238 0.00236 0.85390 Y3 3.07143 -0.00005 0.00000 -0.00068 -0.00051 3.07093 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.85154 -0.00003 0.00000 -0.00025 -0.00026 0.85128 Y4 0.00414 0.00001 0.00000 -0.00029 -0.00011 0.00402 Z4 -3.07486 0.00003 0.00000 0.00013 0.00013 -3.07473 X5 0.85154 -0.00003 0.00000 -0.00025 -0.00026 0.85128 Y5 0.00414 0.00001 0.00000 -0.00029 -0.00011 0.00402 Z5 3.07486 -0.00003 0.00000 -0.00013 -0.00013 3.07473 X6 -2.87682 -0.00002 0.00000 0.00087 0.00085 -2.87597 Y6 5.20996 -0.00001 0.00000 -0.00270 -0.00253 5.20743 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.82161 0.00000 0.00000 -0.00097 -0.00097 -2.82258 Y7 -5.23666 0.00000 0.00000 -0.00085 -0.00068 -5.23734 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.32411 -0.00003 0.00000 0.00038 0.00036 4.32447 Y8 4.96860 0.00003 0.00000 0.00253 0.00271 4.97132 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002714 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-2.691416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2014\ 0\\# freq rb3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4_ CN_1_Freq\\0,1\Cl,2.31551816,-2.60815452,0.\Al,0.46917379,-1.62063231, 0.\Al,0.45061606,1.6253322,0.\Cl,0.45061606,0.00218844,-1.62714713\Cl, 0.45061606,0.00218844,1.62714713\Br,-1.5223461,2.75699154,0.\Br,-1.493 132,-2.77111949,0.\Cl,2.28821827,2.62927056,0.\\Version=ES64L-G09RevD. 01\State=1-A'\HF=-2352.4162665\RMSD=5.015e-09\RMSF=3.436e-05\ZeroPoint =0.0100222\Thermal=0.0225667\Dipole=0.0640485,0.0020184,0.\DipoleDeriv =-0.8612654,0.3092165,0.,0.2323209,-0.5793903,0.,0.,0.,-0.311598,1.889 8922,0.026747,0.,0.0164794,2.2751948,0.,0.,0.,1.3036869,1.8905112,-0.0 319262,0.,-0.0215544,2.2744824,0.,0.,0.,1.3036692,-0.3127863,0.0048597 ,0.0089003,0.0042971,-1.1524117,0.0000688,0.0190686,0.000165,-0.702353 3,-0.3127863,0.0048597,-0.0089003,0.0042971,-1.1524117,-0.0000688,-0.0 190686,-0.000165,-0.7023533,-0.7211134,0.3054465,0.,0.2130299,-0.53776 9,0.,0.,0.,-0.2895564,-0.7162881,-0.3072229,0.,-0.2144987,-0.5430857,0 .,0.,0.,-0.2897777,-0.8561641,-0.3119803,0.,-0.2343713,-0.5846089,0.,0 .,0.,-0.3117174\Polar=118.537326,-0.0388544,117.737802,-0.0000001,0.,7 8.1367977\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\NImag=0\\0.13597559,-0.06827505 ,0.04778669,0.,0.,0.00791263,-0.12719554,0.06149178,0.,0.23889375,0.06 026964,-0.04222932,0.,-0.01147338,0.15595657,0.,0.,-0.00903286,0.,0.,0 .07913814,-0.00155344,-0.00005948,0.,0.00563483,0.00026542,0.,0.238763 44,-0.00261773,0.00312821,0.,0.00006097,-0.02302246,0.,0.01198364,0.15 608827,0.,0.,-0.00458923,0.,0.,0.03627569,0.,0.,0.07907975,-0.00057710 ,0.00445291,-0.00296957,-0.00935887,-0.00022482,0.00012714,-0.00936800 ,0.00045893,0.00027375,0.01673250,0.00406992,-0.00473556,0.00535353,0. 00006470,-0.02973391,0.01433279,0.00017589,-0.02971025,-0.01430475,-0. 00026543,0.07012805,-0.00080452,0.00236953,0.00102292,-0.00031984,0.02 451267,-0.04487988,-0.00004866,-0.02449035,-0.04485331,0.00061147,-0.0 0001703,0.10653052,-0.00057710,0.00445291,0.00296957,-0.00935887,-0.00 022482,-0.00012714,-0.00936800,0.00045893,-0.00027375,0.00387469,-0.00 002497,0.00019302,0.01673250,0.00406992,-0.00473556,-0.00535353,0.0000 6470,-0.02973391,-0.01433279,0.00017589,-0.02971025,0.01430475,-0.0000 2497,0.00774992,0.00000162,-0.00026543,0.07012805,0.00080452,-0.002369 53,0.00102292,0.00031984,-0.02451267,-0.04487988,0.00004866,0.02449035 ,-0.04485331,-0.00019302,-0.00000162,-0.02067846,-0.00061147,0.0000170 3,0.10653052,-0.00009130,0.00052483,0.,-0.00121980,-0.00245345,0.,-0.0 9684280,0.04822832,0.,-0.00043888,0.00363551,0.00058627,-0.00043888,0. 00363551,-0.00058627,0.10526585,0.00050202,-0.00058519,0.,0.00001259,0 .00274035,0.,0.04972667,-0.03622769,0.,0.00386742,-0.00438178,-0.00198 389,0.00386742,-0.00438178,0.00198389,-0.05600724,0.04131217,0.,0.,0.0 0060493,0.,0.,-0.00400682,0.,0.,-0.00800626,0.00255899,-0.00482843,0.0 0092400,-0.00255899,0.00482843,0.00092400,0.,0.,0.00663053,-0.00705375 ,-0.00208754,0.,-0.09580943,-0.04873047,0.,-0.00124836,0.00241374,0.,- 0.00036678,-0.00360854,0.00057195,-0.00036678,-0.00360854,-0.00057195, 0.00081464,-0.00042124,0.,0.10411191,0.00146269,0.00204352,0.,-0.05022 974,-0.03713397,0.,-0.00005659,0.00276548,0.,-0.00383795,-0.00447461,0 .00200208,-0.00383795,-0.00447461,-0.00200208,0.00043455,-0.00052536,0 .,0.05656258,0.04239515,0.,0.,0.00251210,0.,0.,-0.00801825,0.,0.,-0.00 401059,0.00251504,0.00487074,0.00091803,-0.00251504,-0.00487074,0.0009 1803,0.,0.,0.00041944,0.,0.,0.00665442,0.00107263,-0.00050036,0.,-0.00 158608,0.00257189,0.,-0.12601768,-0.06098679,0.,-0.00049757,-0.0040470 7,-0.00078969,-0.00049757,-0.00404707,0.00078969,-0.00704883,-0.001547 65,0.,-0.00008147,-0.00049759,0.,0.13465656,0.00051860,-0.00067279,0., 0.00000839,0.00315665,0.,-0.06221143,-0.04331131,0.,-0.00442609,-0.004 84186,-0.00239463,-0.00442609,-0.00484186,0.00239463,0.00200196,0.0020 4928,0.,-0.00051999,-0.00059561,0.,0.06905464,0.04905751,0.,0.,0.00054 659,0.,0.,-0.00459614,0.,0.,-0.00904274,-0.00292381,-0.00540523,0.0010 1618,0.00292381,0.00540523,0.00101618,0.,0.,0.00251018,0.,0.,0.0006068 2,0.,0.,0.00794292\\-0.00000385,-0.00002090,0.,0.00004073,-0.00000194, 0.,-0.00013394,0.00005308,0.,0.00002684,-0.00000731,-0.00002701,0.0000 2684,-0.00000731,0.00002701,0.00001746,0.00001362,0.,-0.00000481,0.000 00227,0.,0.00003073,-0.00003150,0.\\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 31.5 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 4 13:07:21 2014.