Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/bridge_Br_Al2Cl4Br2_Freq.com Output=/work/ah404/AL2CL4BR2/bridge_Br_Al2Cl4Br2_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2284522.cx1b/Gau-11482.inp -scrdir=/tmp/pbs.2284522.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 11483. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %chk=bridge_Br_Al2Cl4Br2_Freq.chk %mem=8000MB %nprocshared=4 Will use up to 4 processors via shared memory. ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------------ bridge_Br_Al2Cl4Br2_Freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.69867 0.00017 Al 0. -1.69867 0.00017 Cl 0. -2.73546 1.82369 Cl 0. -2.73654 -1.82275 Br -1.78941 0. -0.00052 Br 1.78941 0. -0.00052 Cl 0. 2.73546 1.82369 Cl 0. 2.73654 -1.82275 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 0.000000 1.698667 0.000167 2 13 0 0.000000 -1.698667 0.000167 3 17 0 0.000000 -2.735463 1.823687 4 17 0 0.000000 -2.736541 -1.822753 5 35 0 -1.789412 0.000000 -0.000516 6 35 0 1.789412 0.000000 -0.000516 7 17 0 0.000000 2.735463 1.823687 8 17 0 0.000000 2.736541 -1.822753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.397334 0.000000 3 Cl 4.794448 2.097658 0.000000 4 Cl 4.795217 2.097670 3.646440 0.000000 5 Br 2.467279 2.467279 3.743323 3.743154 0.000000 6 Br 2.467279 2.467279 3.743323 3.743154 3.578824 7 Cl 2.097658 4.794448 5.470926 6.575664 3.743323 8 Cl 2.097670 4.795217 6.575664 5.473082 3.743154 6 7 8 6 Br 0.000000 7 Cl 3.743323 0.000000 8 Cl 3.743154 3.646440 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.698667 0.000167 2 13 0 0.000000 -1.698667 0.000167 3 17 0 0.000000 -2.735463 1.823687 4 17 0 0.000000 -2.736541 -1.822753 5 35 0 -1.789412 0.000000 -0.000516 6 35 0 1.789412 0.000000 -0.000516 7 17 0 0.000000 2.735463 1.823687 8 17 0 0.000000 2.736541 -1.822753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208178 0.3030323 0.2958603 General basis read from cards: (5D, 7F) 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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 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 **** ====================================================================================================== 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== There are 50 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 44 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 354 primitive gaussians, 148 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0817034115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 841 LenP2D= 4454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T NBF= 50 20 26 44 NBsUse= 140 1.00D-06 NBFU= 50 20 26 44 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.76D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) Virtual (A1) (B2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=62606005. SCF Done: E(RB3LYP) = -2352.42724054 A.U. after 11 cycles Convg = 0.6928D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 140 NOA= 54 NOB= 54 NVA= 86 NVB= 86 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 841 LenP2D= 4454. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=61615183. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.10D-14 6.67D-09 XBig12= 1.05D+02 3.50D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.10D-14 6.67D-09 XBig12= 1.19D+01 1.07D+00. 15 vectors produced by pass 2 Test12= 3.10D-14 6.67D-09 XBig12= 4.73D-01 2.12D-01. 15 vectors produced by pass 3 Test12= 3.10D-14 6.67D-09 XBig12= 4.07D-02 3.94D-02. 15 vectors produced by pass 4 Test12= 3.10D-14 6.67D-09 XBig12= 1.37D-04 2.93D-03. 15 vectors produced by pass 5 Test12= 3.10D-14 6.67D-09 XBig12= 6.62D-07 2.44D-04. 15 vectors produced by pass 6 Test12= 3.10D-14 6.67D-09 XBig12= 1.36D-09 8.69D-06. 5 vectors produced by pass 7 Test12= 3.10D-14 6.67D-09 XBig12= 3.60D-12 4.17D-07. 3 vectors produced by pass 8 Test12= 3.10D-14 6.67D-09 XBig12= 1.05D-14 2.40D-08. Inverted reduced A of dimension 113 with in-core refinement. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (B2) (B1) (A1) (A2) (A2) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53367-101.53366-101.53366-101.53365 -56.15814 Alpha occ. eigenvalues -- -56.15814 -9.46725 -9.46724 -9.46720 -9.46720 Alpha occ. eigenvalues -- -7.22686 -7.22686 -7.22684 -7.22684 -7.22223 Alpha occ. eigenvalues -- -7.22222 -7.22220 -7.22219 -7.22201 -7.22199 Alpha occ. eigenvalues -- -7.22198 -7.22198 -4.24468 -4.24468 -2.79889 Alpha occ. eigenvalues -- -2.79887 -2.79795 -2.79794 -2.79612 -2.79611 Alpha occ. eigenvalues -- -0.84968 -0.83789 -0.82728 -0.82712 -0.82559 Alpha occ. eigenvalues -- -0.82027 -0.49016 -0.48672 -0.42899 -0.42397 Alpha occ. eigenvalues -- -0.41509 -0.40125 -0.39917 -0.38453 -0.37014 Alpha occ. eigenvalues -- -0.36698 -0.35474 -0.35392 -0.35118 -0.34579 Alpha occ. eigenvalues -- -0.34337 -0.33814 -0.33507 -0.33163 Alpha virt. eigenvalues -- -0.06916 -0.06388 -0.02909 0.00568 0.00790 Alpha virt. eigenvalues -- 0.02124 0.02417 0.03466 0.04005 0.04431 Alpha virt. eigenvalues -- 0.04766 0.04769 0.06445 0.08986 0.09322 Alpha virt. eigenvalues -- 0.15035 0.16683 0.17310 0.18550 0.20162 Alpha virt. eigenvalues -- 0.21549 0.25030 0.27504 0.29883 0.32394 Alpha virt. eigenvalues -- 0.33116 0.33462 0.34101 0.34345 0.36752 Alpha virt. eigenvalues -- 0.41194 0.41577 0.45351 0.45884 0.48675 Alpha virt. eigenvalues -- 0.48912 0.49359 0.50029 0.50741 0.51729 Alpha virt. eigenvalues -- 0.53720 0.53781 0.54184 0.54780 0.56932 Alpha virt. eigenvalues -- 0.58069 0.60879 0.61311 0.61375 0.61683 Alpha virt. eigenvalues -- 0.62633 0.63201 0.64335 0.64572 0.65230 Alpha virt. eigenvalues -- 0.67081 0.70132 0.71833 0.73065 0.74564 Alpha virt. eigenvalues -- 0.77446 0.78269 0.85330 0.85401 0.85533 Alpha virt. eigenvalues -- 0.85596 0.85700 0.85899 0.85919 0.86936 Alpha virt. eigenvalues -- 0.93006 0.93195 0.93343 0.93620 0.96779 Alpha virt. eigenvalues -- 0.97651 0.97699 0.99711 1.00035 1.05837 Alpha virt. eigenvalues -- 1.22213 1.24358 1.27951 1.28339 19.27785 Alpha virt. eigenvalues -- 19.93958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.201903 -0.021792 -0.004727 -0.004724 0.202488 0.202488 2 Al -0.021792 11.201903 0.410300 0.410277 0.202488 0.202488 3 Cl -0.004727 0.410300 16.840898 -0.018045 -0.015031 -0.015031 4 Cl -0.004724 0.410277 -0.018045 16.840939 -0.015028 -0.015028 5 Br 0.202488 0.202488 -0.015031 -0.015028 6.916130 -0.054049 6 Br 0.202488 0.202488 -0.015031 -0.015028 -0.054049 6.916130 7 Cl 0.410300 -0.004727 0.000048 -0.000001 -0.015031 -0.015031 8 Cl 0.410277 -0.004724 -0.000001 0.000048 -0.015028 -0.015028 7 8 1 Al 0.410300 0.410277 2 Al -0.004727 -0.004724 3 Cl 0.000048 -0.000001 4 Cl -0.000001 0.000048 5 Br -0.015031 -0.015028 6 Br -0.015031 -0.015028 7 Cl 16.840898 -0.018045 8 Cl -0.018045 16.840939 Mulliken atomic charges: 1 1 Al 0.603788 2 Al 0.603788 3 Cl -0.198411 4 Cl -0.198438 5 Br -0.206939 6 Br -0.206939 7 Cl -0.198411 8 Cl -0.198438 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.603788 2 Al 0.603788 3 Cl -0.198411 4 Cl -0.198438 5 Br -0.206939 6 Br -0.206939 7 Cl -0.198411 8 Cl -0.198438 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.794286 2 Al 1.794286 3 Cl -0.588451 4 Cl -0.588479 5 Br -0.617357 6 Br -0.617357 7 Cl -0.588451 8 Cl -0.588479 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.794286 2 Al 1.794286 3 Cl -0.588451 4 Cl -0.588479 5 Br -0.617357 6 Br -0.617357 7 Cl -0.588451 8 Cl -0.588479 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3299.9346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.3969 YY= -117.1408 ZZ= -114.6357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3276 YY= -6.4163 ZZ= -3.9113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0429 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0158 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0041 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.1301 YYYY= -2963.3616 ZZZZ= -1154.6976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -574.9415 XXZZ= -316.5569 YYZZ= -706.9833 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.530817034115D+02 E-N=-7.091105201105D+03 KE= 2.329726960416D+03 Symmetry A1 KE= 1.052644398903D+03 Symmetry A2 KE= 1.121027688864D+02 Symmetry B1 KE= 1.143671683651D+02 Symmetry B2 KE= 1.050612624262D+03 Exact polarizability: 101.682 0.000 129.727 0.000 0.000 112.869 Approx polarizability: 155.136 0.000 173.198 0.000 0.000 169.669 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 896 LenP2D= 6064. 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 --- -5.4573 -4.9561 -3.0980 -0.0038 -0.0034 -0.0024 Low frequencies --- 14.0778 63.4458 85.3723 Diagonal vibrational polarizability: 47.3984832 93.1946426 106.8877740 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 A1 A2 B1 Frequencies -- 14.0778 63.4458 85.3721 Red. masses -- 41.1565 34.9689 47.6966 Frc consts -- 0.0048 0.0829 0.2048 IR Inten -- 0.5750 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.37 0.28 0.50 0.00 0.00 -0.42 0.00 0.00 4 17 0.00 -0.37 0.28 -0.50 0.00 0.00 0.42 0.00 0.00 5 35 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.38 6 35 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.38 7 17 0.00 -0.37 0.28 -0.50 0.00 0.00 -0.42 0.00 0.00 8 17 0.00 0.37 0.28 0.50 0.00 0.00 0.42 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 88.1139 109.1920 112.5922 Red. masses -- 36.2360 44.0974 32.6940 Frc consts -- 0.1658 0.3098 0.2442 IR Inten -- 0.0000 6.1401 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.20 0.00 -0.15 0.00 0.00 0.00 0.00 -0.38 2 13 0.00 0.20 0.00 -0.15 0.00 0.00 0.00 0.00 0.38 3 17 0.00 0.45 0.14 0.43 0.00 0.00 0.00 -0.39 0.17 4 17 0.00 0.45 -0.14 0.43 0.00 0.00 0.00 0.39 0.17 5 35 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 6 35 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 7 17 0.00 -0.45 0.14 0.43 0.00 0.00 0.00 -0.39 -0.17 8 17 0.00 -0.45 -0.14 0.43 0.00 0.00 0.00 0.39 -0.17 7 8 9 B2 A2 A1 Frequencies -- 126.6639 134.2394 136.8766 Red. masses -- 40.6375 46.2044 39.1430 Frc consts -- 0.3841 0.4906 0.4321 IR Inten -- 9.2186 0.0000 4.6873 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.14 0.00 0.31 0.00 0.00 0.00 0.00 -0.34 2 13 0.00 -0.14 0.00 -0.31 0.00 0.00 0.00 0.00 -0.34 3 17 0.00 0.35 0.29 0.36 0.00 0.00 0.00 0.36 -0.16 4 17 0.00 0.35 -0.29 0.36 0.00 0.00 0.00 -0.36 -0.16 5 35 0.00 -0.26 0.00 0.00 0.38 0.00 0.00 0.00 0.26 6 35 0.00 -0.26 0.00 0.00 -0.38 0.00 0.00 0.00 0.26 7 17 0.00 0.35 -0.29 -0.36 0.00 0.00 0.00 -0.36 -0.16 8 17 0.00 0.35 0.29 -0.36 0.00 0.00 0.00 0.36 -0.16 10 11 12 A1 A2 B2 Frequencies -- 164.7608 216.6689 247.7458 Red. masses -- 52.5871 31.2198 37.4115 Frc consts -- 0.8411 0.8635 1.3529 IR Inten -- 0.0000 0.0000 81.7963 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.30 0.00 0.68 0.00 0.00 0.00 0.46 0.00 2 13 0.00 -0.30 0.00 -0.68 0.00 0.00 0.00 0.46 0.00 3 17 0.00 0.14 0.28 0.01 0.00 0.00 0.00 0.11 -0.31 4 17 0.00 0.14 -0.28 0.01 0.00 0.00 0.00 0.11 0.31 5 35 0.47 0.00 0.00 0.00 -0.20 0.00 0.00 -0.26 0.00 6 35 -0.47 0.00 0.00 0.00 0.20 0.00 0.00 -0.26 0.00 7 17 0.00 -0.14 0.28 -0.01 0.00 0.00 0.00 0.11 0.31 8 17 0.00 -0.14 -0.28 -0.01 0.00 0.00 0.00 0.11 -0.31 13 14 15 A1 B1 B2 Frequencies -- 254.7975 358.3754 469.0336 Red. masses -- 37.2047 30.3903 30.4491 Frc consts -- 1.4231 2.2996 3.9467 IR Inten -- 0.0000 160.0670 342.2608 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.43 0.00 0.68 0.00 0.00 0.00 0.54 0.00 2 13 0.00 -0.43 0.00 0.68 0.00 0.00 0.00 0.54 0.00 3 17 0.00 -0.12 0.34 -0.06 0.00 0.00 0.00 -0.17 0.28 4 17 0.00 -0.12 -0.34 -0.06 0.00 0.00 0.00 -0.17 -0.28 5 35 -0.24 0.00 0.00 -0.18 0.00 0.00 0.00 -0.03 0.00 6 35 0.24 0.00 0.00 -0.18 0.00 0.00 0.00 -0.03 0.00 7 17 0.00 0.12 0.34 -0.06 0.00 0.00 0.00 -0.17 -0.28 8 17 0.00 0.12 -0.34 -0.06 0.00 0.00 0.00 -0.17 0.28 16 17 18 A1 B2 A1 Frequencies -- 497.0660 600.4022 607.2595 Red. masses -- 29.9077 29.1697 29.1254 Frc consts -- 4.3537 6.1954 6.3281 IR Inten -- 0.0000 0.0000 302.6008 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.60 2 13 0.00 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 3 17 0.00 0.16 -0.25 0.00 -0.13 0.23 0.00 0.12 -0.23 4 17 0.00 0.16 0.25 0.00 0.13 0.23 0.00 -0.12 -0.23 5 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 35 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 17 0.00 -0.16 -0.25 0.00 -0.13 -0.23 0.00 -0.12 -0.23 8 17 0.00 -0.16 0.25 0.00 0.13 -0.23 0.00 0.12 -0.23 ------------------- - 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 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 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 -- 3465.206255955.605906099.97690 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02500 0.01454 0.01420 Rotational constants (GHZ): 0.52082 0.30303 0.29586 Zero-point vibrational energy 25640.1 (Joules/Mol) 6.12812 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.25 91.28 122.83 126.78 157.10 (Kelvin) 161.99 182.24 193.14 196.93 237.05 311.74 356.45 366.60 515.62 674.83 715.17 863.84 873.71 Zero-point correction= 0.009766 (Hartree/Particle) Thermal correction to Energy= 0.022554 Thermal correction to Enthalpy= 0.023498 Thermal correction to Gibbs Free Energy= -0.033999 Sum of electronic and zero-point Energies= -2352.417475 Sum of electronic and thermal Energies= -2352.404687 Sum of electronic and thermal Enthalpies= -2352.403743 Sum of electronic and thermal Free Energies= -2352.461239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.153 36.883 121.011 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.821 Vibrational 12.375 30.921 45.724 Vibration 1 0.593 1.986 7.332 Vibration 2 0.597 1.972 4.347 Vibration 3 0.601 1.959 3.763 Vibration 4 0.601 1.958 3.702 Vibration 5 0.606 1.942 3.283 Vibration 6 0.607 1.939 3.224 Vibration 7 0.611 1.926 2.996 Vibration 8 0.613 1.919 2.884 Vibration 9 0.614 1.917 2.847 Vibration 10 0.623 1.886 2.494 Vibration 11 0.646 1.816 1.987 Vibration 12 0.661 1.767 1.747 Vibration 13 0.665 1.755 1.697 Vibration 14 0.733 1.558 1.129 Vibration 15 0.826 1.319 0.740 Vibration 16 0.853 1.257 0.666 Vibration 17 0.959 1.031 0.449 Vibration 18 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.434763D+16 15.638253 36.008408 Total V=0 0.134956D+21 20.130192 46.351479 Vib (Bot) 0.835174D+01 0.921777 2.122470 Vib (Bot) 1 0.147171D+02 1.167823 2.689011 Vib (Bot) 2 0.325345D+01 0.512344 1.179715 Vib (Bot) 3 0.241023D+01 0.382059 0.879724 Vib (Bot) 4 0.233416D+01 0.368130 0.847652 Vib (Bot) 5 0.187602D+01 0.273238 0.629155 Vib (Bot) 6 0.181804D+01 0.259604 0.597761 Vib (Bot) 7 0.161083D+01 0.207049 0.476748 Vib (Bot) 8 0.151703D+01 0.180995 0.416755 Vib (Bot) 9 0.148678D+01 0.172246 0.396612 Vib (Bot) 10 0.122520D+01 0.088209 0.203108 Vib (Bot) 11 0.914197D+00 -0.038960 -0.089709 Vib (Bot) 12 0.788629D+00 -0.103127 -0.237460 Vib (Bot) 13 0.764233D+00 -0.116774 -0.268883 Vib (Bot) 14 0.512001D+00 -0.290729 -0.669428 Vib (Bot) 15 0.359913D+00 -0.443802 -1.021892 Vib (Bot) 16 0.331507D+00 -0.479508 -1.104108 Vib (Bot) 17 0.248597D+00 -0.604505 -1.391923 Vib (Bot) 18 0.244053D+00 -0.612515 -1.410368 Vib (V=0) 0.259248D+06 5.413716 12.465542 Vib (V=0) 1 0.152256D+02 1.182575 2.722979 Vib (V=0) 2 0.379164D+01 0.578827 1.332800 Vib (V=0) 3 0.296155D+01 0.471519 1.085713 Vib (V=0) 4 0.288711D+01 0.460463 1.060256 Vib (V=0) 5 0.244151D+01 0.387659 0.892617 Vib (V=0) 6 0.238555D+01 0.377588 0.869428 Vib (V=0) 7 0.218664D+01 0.339778 0.782368 Vib (V=0) 8 0.209731D+01 0.321662 0.740653 Vib (V=0) 9 0.206860D+01 0.315677 0.726873 Vib (V=0) 10 0.182330D+01 0.260858 0.600649 Vib (V=0) 11 0.154200D+01 0.188083 0.433078 Vib (V=0) 12 0.143377D+01 0.156481 0.360311 Vib (V=0) 13 0.141326D+01 0.150223 0.345902 Vib (V=0) 14 0.121564D+01 0.084806 0.195273 Vib (V=0) 15 0.111607D+01 0.047690 0.109810 Vib (V=0) 16 0.109991D+01 0.041359 0.095232 Vib (V=0) 17 0.105839D+01 0.024646 0.056750 Vib (V=0) 18 0.105638D+01 0.023821 0.054851 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.200820D+07 6.302808 14.512752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000001275 -0.000008898 2 13 0.000000000 -0.000001275 -0.000008898 3 17 0.000000000 0.000003079 0.000001138 4 17 0.000000000 0.000000108 0.000001395 5 35 0.000001466 0.000000000 0.000006366 6 35 -0.000001466 0.000000000 0.000006366 7 17 0.000000000 -0.000003079 0.000001138 8 17 0.000000000 -0.000000108 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008898 RMS 0.000003369 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. Eigenvalues --- 0.00032 0.00533 0.01057 0.01494 0.01570 Eigenvalues --- 0.02070 0.02476 0.02909 0.03199 0.04808 Eigenvalues --- 0.07504 0.10533 0.12368 0.17460 0.25943 Eigenvalues --- 0.28718 0.40356 0.41156 Angle between quadratic step and forces= 80.64 degrees. ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.94D-31 for atom 3. TrRot= 0.000000 0.000000 -0.000126 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.21002 0.00000 0.00000 -0.00002 -0.00002 3.21000 Z1 0.00032 -0.00001 0.00000 0.00009 -0.00004 0.00028 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.21002 0.00000 0.00000 0.00002 0.00002 -3.21000 Z2 0.00032 -0.00001 0.00000 0.00009 -0.00004 0.00028 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.16928 0.00000 0.00000 -0.00093 -0.00093 -5.17021 Z3 3.44627 0.00000 0.00000 -0.00044 -0.00057 3.44570 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.17131 0.00000 0.00000 0.00110 0.00110 -5.17021 Z4 -3.44450 0.00000 0.00000 -0.00051 -0.00064 -3.44514 X5 -3.38150 0.00000 0.00000 0.00000 0.00000 -3.38150 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00098 0.00001 0.00000 0.00138 0.00125 0.00027 X6 3.38150 0.00000 0.00000 0.00000 0.00000 3.38150 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -0.00098 0.00001 0.00000 0.00138 0.00125 0.00027 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.16928 0.00000 0.00000 0.00093 0.00093 5.17021 Z7 3.44627 0.00000 0.00000 -0.00044 -0.00057 3.44570 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.17131 0.00000 0.00000 -0.00110 -0.00110 5.17021 Z8 -3.44450 0.00000 0.00000 -0.00051 -0.00064 -3.44514 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-4.002240D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\AH404\26-Sep-2012\0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=cards\\bridge_Br_Al2Cl 4Br2_Freq\\0,1\Al,0.,1.698667,0.000167\Al,0.,-1.698667,0.000167\Cl,0., -2.735463,1.823687\Cl,0.,-2.736541,-1.822753\Br,-1.789412,0.,-0.000516 \Br,1.789412,0.,-0.000516\Cl,0.,2.735463,1.823687\Cl,0.,2.736541,-1.82 2753\\Version=EM64L-G09RevA.02\State=1-A1\HF=-2352.4272405\RMSD=6.928e -09\RMSF=3.369e-06\ZeroPoint=0.0097658\Thermal=0.0225536\Dipole=0.,0., -0.000238\DipoleDeriv=1.3953204,0.,0.,0.,2.2063377,0.00004,0.,0.000185 ,1.7811999,1.3953204,0.,0.,0.,2.2063377,-0.00004,0.,-0.000185,1.781199 9,-0.3365205,0.,0.,0.,-0.6356302,0.2596622,0.,0.3647398,-0.7932014,-0. 3365352,0.,0.,0.,-0.6360115,-0.2598034,0.,-0.3648496,-0.7928893,-0.722 2646,0.,-0.0001658,0.,-0.934696,0.,-0.0002125,0.,-0.1951092,-0.7222646 ,0.,0.0001658,0.,-0.934696,0.,0.0002125,0.,-0.1951092,-0.3365205,0.,0. ,0.,-0.6356302,-0.2596622,0.,-0.3647398,-0.7932014,-0.3365352,0.,0.,0. ,-0.6360115,0.2598034,0.,0.3648496,-0.7928893\Polar=101.6822776,0.,129 .7273463,0.,0.,112.8692113\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\NImag=0\\0. 07391509,0.,0.15135180,0.,-0.00002620,0.25437080,0.03374601,0.,0.,0.07 391509,0.,-0.01656481,-0.00000325,0.,0.15135180,0.,0.00000325,0.004061 17,0.,0.00002620,0.25437080,-0.00484775,0.,0.,-0.00892728,0.,0.,0.0079 2299,0.,0.00263475,0.00010483,0.,-0.04491561,0.06354940,0.,0.05004380, 0.,-0.00212270,-0.00121380,0.,0.06060581,-0.12113797,0.,-0.06904588,0. 13066607,-0.00484942,0.,0.,-0.00892905,0.,0.,0.00276880,0.,0.,0.007924 75,0.,0.00263571,-0.00010384,0.,-0.04498820,-0.06359164,0.,0.00241350, 0.00211691,0.,0.05012881,0.,0.00212023,-0.00121009,0.,-0.06064778,-0.1 2105793,0.,-0.00212325,-0.00807191,0.,0.06909246,0.13057776,-0.0400537 9,-0.02156957,-0.00001267,-0.04005379,0.02156957,-0.00001267,0.0008122 5,0.00243975,-0.00087205,0.00081290,0.00244035,0.00087111,0.09242887,- 0.01278052,-0.02507682,-0.00000689,0.01278051,-0.02507682,0.00000689,0 .00514238,-0.00444264,0.00368050,0.00514519,-0.00444916,-0.00367872,0. ,0.06180106,-0.00001307,-0.00000827,-0.00690609,-0.00001307,0.00000827 ,-0.00690609,-0.00256885,0.00376839,-0.00052477,0.00256782,-0.00376758 ,-0.00052171,0.00002771,0.,0.01317645,-0.04005379,0.02156957,0.0000126 7,-0.04005379,-0.02156957,0.00001267,0.00081225,-0.00243975,0.00087205 ,0.00081290,-0.00244035,-0.00087111,-0.01557159,0.,0.00000049,0.092428 87,0.01278051,-0.02507682,-0.00000689,-0.01278052,-0.02507682,0.000006 89,-0.00514238,-0.00444264,0.00368050,-0.00514519,-0.00444916,-0.00367 872,0.,0.00613618,0.,0.,0.06180106,0.00001307,-0.00000827,-0.00690609, 0.00001307,0.00000827,-0.00690609,0.00256885,0.00376839,-0.00052477,-0 .00256782,-0.00376758,-0.00052171,-0.00000049,0.,0.00272868,-0.0000277 1,0.,0.01317645,-0.00892728,0.,0.,-0.00484775,0.,0.,0.00064333,0.,0.,0 .00081541,0.,0.,0.00081225,-0.00514238,-0.00256885,0.00081225,0.005142 38,0.00256885,0.00792299,0.,-0.04491561,-0.06354940,0.,0.00263475,-0.0 0010483,0.,-0.00066812,0.00055294,0.,-0.00062305,-0.00053105,-0.002439 75,-0.00444264,-0.00376839,0.00243975,-0.00444264,-0.00376839,0.,0.050 04380,0.,-0.06060581,-0.12113797,0.,0.00212270,-0.00121380,0.,-0.00055 294,0.00095989,0.,-0.00053190,-0.00015275,-0.00087205,-0.00368050,-0.0 0052477,0.00087205,-0.00368050,-0.00052477,0.,0.06904588,0.13066607,-0 .00892905,0.,0.,-0.00484942,0.,0.,0.00081541,0.,0.,0.00064372,0.,0.,0. 00081290,-0.00514519,0.00256782,0.00081290,0.00514519,-0.00256782,0.00 276880,0.,0.,0.00792475,0.,-0.04498820,0.06359164,0.,0.00263571,0.0001 0384,0.,-0.00062305,0.00053190,0.,-0.00066846,-0.00055316,-0.00244035, -0.00444916,0.00376758,0.00244035,-0.00444916,0.00376758,0.,0.00241350 ,-0.00211691,0.,0.05012881,0.,0.06064778,-0.12105793,0.,-0.00212023,-0 .00121009,0.,0.00053105,-0.00015275,0.,0.00055316,0.00095834,0.0008711 1,0.00367872,-0.00052171,-0.00087111,0.00367872,-0.00052171,0.,0.00212 325,-0.00807191,0.,-0.06909246,0.13057776\\0.,-0.00000127,0.00000890,0 .,0.00000127,0.00000890,0.,-0.00000308,-0.00000114,0.,-0.00000011,-0.0 0000139,-0.00000147,0.,-0.00000637,0.00000147,0.,-0.00000637,0.,0.0000 0308,-0.00000114,0.,0.00000011,-0.00000139\\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 2 minutes 23.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 26 15:54:40 2012.