Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9280. 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: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_BRIDGE_S YM_OPT_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=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=-5,140=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.72429 0. 0. Al -1.72429 0. 0. Cl 2.75989 1.83516 0. Cl -2.75989 1.83516 0. Br 0. 0. 1.78746 Br 0. 0. -1.78746 Cl -2.75989 -1.83516 0. Cl 2.75989 -1.83516 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 13 0 1.724286 0.000000 0.000000 2 13 0 -1.724286 0.000000 0.000000 3 17 0 2.759893 1.835162 0.000000 4 17 0 -2.759893 1.835162 0.000000 5 35 0 0.000000 0.000000 1.787458 6 35 0 0.000000 0.000000 -1.787458 7 17 0 -2.759893 -1.835162 0.000000 8 17 0 2.759893 -1.835162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448572 0.000000 3 Cl 2.107202 4.845171 0.000000 4 Cl 4.845171 2.107202 5.519786 0.000000 5 Br 2.483580 2.483580 3.765612 3.765612 0.000000 6 Br 2.483580 2.483580 3.765612 3.765612 3.574916 7 Cl 4.845171 2.107202 6.628674 3.670324 3.765612 8 Cl 2.107202 4.845171 3.670324 6.628674 3.765612 6 7 8 6 Br 0.000000 7 Cl 3.765612 0.000000 8 Cl 3.765612 5.519786 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724286 0.000000 0.000000 2 13 0 -1.724286 0.000000 0.000000 3 17 0 2.759893 1.835162 0.000000 4 17 0 -2.759893 1.835162 0.000000 5 35 0 0.000000 0.000000 1.787458 6 35 0 0.000000 0.000000 -1.787458 7 17 0 -2.759893 -1.835162 0.000000 8 17 0 2.759893 -1.835162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181439 0.2978164 0.2920992 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 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 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3446325626 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.10D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 (AG) (B3U) (AG) (B3U) (B3U) (AG) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B1U) (B2G) (B2U) (B3U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=7334675. 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) = -571.432830856 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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=7293647. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.42D-14 8.33D-09 XBig12= 8.90D+01 3.55D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.42D-14 8.33D-09 XBig12= 8.10D+00 8.61D-01. 12 vectors produced by pass 2 Test12= 1.42D-14 8.33D-09 XBig12= 1.16D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 1.42D-14 8.33D-09 XBig12= 6.54D-04 6.19D-03. 12 vectors produced by pass 4 Test12= 1.42D-14 8.33D-09 XBig12= 1.75D-06 4.04D-04. 12 vectors produced by pass 5 Test12= 1.42D-14 8.33D-09 XBig12= 3.44D-09 1.51D-05. 7 vectors produced by pass 6 Test12= 1.42D-14 8.33D-09 XBig12= 9.04D-12 9.01D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 8.33D-09 XBig12= 1.92D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 82 with 12 vectors. Isotropic polarizability for W= 0.000000 96.80 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 (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.16742 -56.16741 -4.25843 -4.25842 -2.81206 Alpha occ. eigenvalues -- -2.81205 -2.81151 -2.81151 -2.80994 -2.80993 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83334 -0.83272 -0.83077 Alpha occ. eigenvalues -- -0.83063 -0.49734 -0.48959 -0.43883 -0.42903 Alpha occ. eigenvalues -- -0.42057 -0.40779 -0.40654 -0.38835 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36206 -0.35983 -0.35344 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07193 -0.03380 0.01391 0.01404 Alpha virt. eigenvalues -- 0.02457 0.02622 0.04418 0.09163 0.11480 Alpha virt. eigenvalues -- 0.14301 0.14547 0.16914 0.17980 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33100 0.36666 0.37956 0.43345 Alpha virt. eigenvalues -- 0.44402 0.44641 0.45157 0.47220 0.48042 Alpha virt. eigenvalues -- 0.48246 0.51754 0.52532 0.56400 0.59032 Alpha virt. eigenvalues -- 0.60481 0.64122 0.68809 0.70573 0.71754 Alpha virt. eigenvalues -- 0.72301 0.72803 0.73482 0.76527 0.77227 Alpha virt. eigenvalues -- 0.79418 0.80563 0.80798 0.90253 7.97093 Alpha virt. eigenvalues -- 8.22216 9.28481 9.31278 19.00905 19.75570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338550 -0.047255 0.429174 -0.003336 0.211874 0.211874 2 Al -0.047255 11.338550 -0.003336 0.429174 0.211874 0.211874 3 Cl 0.429174 -0.003336 6.775574 0.000006 -0.014881 -0.014881 4 Cl -0.003336 0.429174 0.000006 6.775574 -0.014881 -0.014881 5 Br 0.211874 0.211874 -0.014881 -0.014881 6.794827 -0.046804 6 Br 0.211874 0.211874 -0.014881 -0.014881 -0.046804 6.794827 7 Cl -0.003336 0.429174 0.000000 -0.011140 -0.014881 -0.014881 8 Cl 0.429174 -0.003336 -0.011140 0.000000 -0.014881 -0.014881 7 8 1 Al -0.003336 0.429174 2 Al 0.429174 -0.003336 3 Cl 0.000000 -0.011140 4 Cl -0.011140 0.000000 5 Br -0.014881 -0.014881 6 Br -0.014881 -0.014881 7 Cl 6.775574 0.000006 8 Cl 0.000006 6.775574 Mulliken charges: 1 1 Al 0.433281 2 Al 0.433281 3 Cl -0.160517 4 Cl -0.160517 5 Br -0.112248 6 Br -0.112248 7 Cl -0.160517 8 Cl -0.160517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433281 2 Al 0.433281 3 Cl -0.160517 4 Cl -0.160517 5 Br -0.112248 6 Br -0.112248 7 Cl -0.160517 8 Cl -0.160517 APT charges: 1 1 Al 1.859891 2 Al 1.859891 3 Cl -0.594322 4 Cl -0.594322 5 Br -0.671247 6 Br -0.671247 7 Cl -0.594322 8 Cl -0.594322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.859891 2 Al 1.859891 3 Cl -0.594322 4 Cl -0.594322 5 Br -0.671247 6 Br -0.671247 7 Cl -0.594322 8 Cl -0.594322 Electronic spatial extent (au): = 1781.1378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7614 YY= -114.9619 ZZ= -100.4753 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0285 YY= -4.2291 ZZ= 10.2576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2916.9278 YYYY= -1126.9658 ZZZZ= -701.8705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.6902 XXZZ= -556.9702 YYZZ= -306.9161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283446325626D+02 E-N=-1.983474560622D+03 KE= 5.148244082524D+02 Symmetry AG KE= 2.069751264097D+02 Symmetry B1G KE= 2.453911587234D+01 Symmetry B2G KE= 2.275629636089D+01 Symmetry B3G KE= 3.080761262206D+00 Symmetry AU KE= 1.734910256095D+00 Symmetry B1U KE= 2.374248207904D+01 Symmetry B2U KE= 2.580081104346D+01 Symmetry B3U KE= 2.061949049687D+02 Exact polarizability: 113.394 0.000 95.992 0.000 0.000 81.026 Approx polarizability: 135.586 0.000 132.755 0.000 0.000 112.603 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 --- -2.1431 -0.7221 -0.0022 -0.0018 -0.0018 2.6967 Low frequencies --- 16.8622 62.4899 84.8790 Diagonal vibrational polarizability: 105.7515152 86.9189462 57.1337443 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 B2U AU B3G Frequencies -- 16.8622 62.4899 84.8790 Red. masses -- 41.0421 34.9689 47.8349 Frc consts -- 0.0069 0.0805 0.2030 IR Inten -- 0.5750 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 6 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 7 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.7463 106.0186 110.2358 Red. masses -- 36.0936 44.2696 32.7334 Frc consts -- 0.1600 0.2932 0.2344 IR Inten -- 0.0000 6.9249 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 -0.15 0.00 0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 3 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 5 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 6 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 124.7061 132.7155 137.4884 Red. masses -- 40.8749 46.9788 39.3142 Frc consts -- 0.3745 0.4875 0.4379 IR Inten -- 9.9422 0.0000 7.2685 Atom AN X Y Z X Y Z X Y Z 1 13 -0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 0.00 2 13 -0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 3 17 0.35 -0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 4 17 0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 5 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 6 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 7 17 0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 8 17 0.35 0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6372 201.9981 241.1180 Red. masses -- 53.2261 30.9557 37.2327 Frc consts -- 0.8295 0.7442 1.2754 IR Inten -- 0.0000 0.0000 95.9961 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 0.00 0.00 0.00 0.00 0.68 -0.46 0.00 0.00 2 13 0.30 0.00 0.00 0.00 0.00 -0.68 -0.46 0.00 0.00 3 17 0.14 -0.27 0.00 0.00 0.00 -0.02 -0.11 -0.32 0.00 4 17 -0.14 -0.27 0.00 0.00 0.00 0.02 -0.11 0.32 0.00 5 35 0.00 0.00 0.47 0.20 0.00 0.00 0.25 0.00 0.00 6 35 0.00 0.00 -0.47 -0.20 0.00 0.00 0.25 0.00 0.00 7 17 -0.14 0.27 0.00 0.00 0.00 0.02 -0.11 -0.32 0.00 8 17 0.14 0.27 0.00 0.00 0.00 -0.02 -0.11 0.32 0.00 13 14 15 AG B1U B3U Frequencies -- 246.2752 346.6477 464.0225 Red. masses -- 37.0040 30.3091 30.4356 Frc consts -- 1.3223 2.1458 3.8611 IR Inten -- 0.0000 181.0823 352.9392 Atom AN X Y Z X Y Z X Y Z 1 13 0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 4 17 -0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 5 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 6 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 7 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 490.1893 599.2897 607.0016 Red. masses -- 29.9313 29.1468 29.0885 Frc consts -- 4.2374 6.1676 6.3147 IR Inten -- 0.0000 0.0000 303.2960 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 4 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 5 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 6 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 8 17 -0.16 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 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 -- 3483.089096059.913016178.52230 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02487 0.01429 0.01402 Rotational constants (GHZ): 0.51814 0.29782 0.29210 Zero-point vibrational energy 25249.1 (Joules/Mol) 6.03468 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.26 89.91 122.12 124.81 152.54 (Kelvin) 158.60 179.42 190.95 197.81 234.00 290.63 346.91 354.33 498.75 667.62 705.27 862.24 873.34 Zero-point correction= 0.009617 (Hartree/Particle) Thermal correction to Energy= 0.022490 Thermal correction to Enthalpy= 0.023434 Thermal correction to Gibbs Free Energy= -0.033520 Sum of electronic and zero-point Energies= -571.423214 Sum of electronic and thermal Energies= -571.410341 Sum of electronic and thermal Enthalpies= -571.409397 Sum of electronic and thermal Free Energies= -571.466351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.994 119.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.478 Vibrational 12.335 31.032 45.926 Vibration 1 0.593 1.986 6.973 Vibration 2 0.597 1.972 4.377 Vibration 3 0.601 1.960 3.775 Vibration 4 0.601 1.958 3.732 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.265 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.906 Vibration 9 0.614 1.916 2.839 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.181 Vibration 15 0.822 1.330 0.754 Vibration 16 0.846 1.272 0.683 Vibration 17 0.957 1.033 0.451 Vibration 18 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.261974D+16 15.418259 35.501853 Total V=0 0.694554D+20 19.841706 45.687216 Vib (Bot) 0.988888D+01 0.995147 2.291411 Vib (Bot) 1 0.122860D+02 1.089409 2.508457 Vib (Bot) 2 0.330360D+01 0.518988 1.195014 Vib (Bot) 3 0.242443D+01 0.384610 0.885598 Vib (Bot) 4 0.237151D+01 0.375024 0.863526 Vib (Bot) 5 0.193345D+01 0.286333 0.659307 Vib (Bot) 6 0.185785D+01 0.269011 0.619420 Vib (Bot) 7 0.163689D+01 0.214021 0.492801 Vib (Bot) 8 0.153505D+01 0.186123 0.428565 Vib (Bot) 9 0.147992D+01 0.170239 0.391990 Vib (Bot) 10 0.124203D+01 0.094132 0.216748 Vib (Bot) 11 0.986358D+00 -0.005966 -0.013736 Vib (Bot) 12 0.812800D+00 -0.090016 -0.207270 Vib (Bot) 13 0.793884D+00 -0.100243 -0.230818 Vib (Bot) 14 0.533394D+00 -0.272952 -0.628496 Vib (Bot) 15 0.365329D+00 -0.437315 -1.006956 Vib (Bot) 16 0.338193D+00 -0.470835 -1.084138 Vib (Bot) 17 0.249343D+00 -0.603202 -1.388925 Vib (Bot) 18 0.244223D+00 -0.612214 -1.409675 Vib (V=0) 0.262176D+06 5.418594 12.476773 Vib (V=0) 1 0.127961D+02 1.107078 2.549142 Vib (V=0) 2 0.384123D+01 0.584470 1.345792 Vib (V=0) 3 0.297545D+01 0.473553 1.090397 Vib (V=0) 4 0.292364D+01 0.465924 1.072831 Vib (V=0) 5 0.249706D+01 0.397429 0.915113 Vib (V=0) 6 0.242396D+01 0.384525 0.885401 Vib (V=0) 7 0.221156D+01 0.344698 0.793696 Vib (V=0) 8 0.211443D+01 0.325193 0.748786 Vib (V=0) 9 0.206211D+01 0.314311 0.723728 Vib (V=0) 10 0.183890D+01 0.264557 0.609165 Vib (V=0) 11 0.160585D+01 0.205705 0.473652 Vib (V=0) 12 0.145428D+01 0.162647 0.374509 Vib (V=0) 13 0.143822D+01 0.157825 0.363405 Vib (V=0) 14 0.123110D+01 0.090294 0.207909 Vib (V=0) 15 0.111925D+01 0.048926 0.112655 Vib (V=0) 16 0.110363D+01 0.042825 0.098609 Vib (V=0) 17 0.105872D+01 0.024783 0.057064 Vib (V=0) 18 0.105646D+01 0.023852 0.054921 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.102198D+07 6.009444 13.837257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000861 0.000000000 0.000000000 2 13 -0.000000861 0.000000000 0.000000000 3 17 0.000007578 -0.000046140 0.000000000 4 17 -0.000007578 -0.000046140 0.000000000 5 35 0.000000000 0.000000000 0.000003898 6 35 0.000000000 0.000000000 -0.000003898 7 17 -0.000007578 0.000046140 0.000000000 8 17 0.000007578 0.000046140 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046140 RMS 0.000019124 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 --- 0.00047 0.00517 0.01021 0.01502 0.01533 Eigenvalues --- 0.01999 0.02438 0.02818 0.03278 0.04679 Eigenvalues --- 0.06631 0.10005 0.11605 0.16061 0.25103 Eigenvalues --- 0.27940 0.39866 0.40484 Angle between quadratic step and forces= 49.14 degrees. ClnCor: largest displacement from symmetrization is 2.62D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.08D-28 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.25843 0.00000 0.00000 0.00022 0.00022 3.25865 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.25843 0.00000 0.00000 -0.00022 -0.00022 -3.25865 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 5.21544 0.00001 0.00000 0.00169 0.00169 5.21714 Y3 3.46795 -0.00005 0.00000 -0.00106 -0.00106 3.46689 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.21544 -0.00001 0.00000 -0.00169 -0.00169 -5.21714 Y4 3.46795 -0.00005 0.00000 -0.00106 -0.00106 3.46689 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.37781 0.00000 0.00000 -0.00016 -0.00016 3.37765 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.37781 0.00000 0.00000 0.00016 0.00016 -3.37765 X7 -5.21544 -0.00001 0.00000 -0.00169 -0.00169 -5.21714 Y7 -3.46795 0.00005 0.00000 0.00106 0.00106 -3.46689 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.21544 0.00001 0.00000 0.00169 0.00169 5.21714 Y8 -3.46795 0.00005 0.00000 0.00106 0.00106 -3.46689 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001694 0.001800 YES RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.229865D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|Al2Br2Cl4|MOF17|03- May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Ti tle Card Required||0,1|Al,1.724286,0.,0.|Al,-1.724286,0.,0.|Cl,2.75989 3,1.835162,0.|Cl,-2.759893,1.835162,0.|Br,0.,0.,1.787458|Br,0.,0.,-1.7 87458|Cl,-2.759893,-1.835162,0.|Cl,2.759893,-1.835162,0.||Version=EM64 W-G09RevD.01|State=1-AG|HF=-571.4328309|RMSD=9.988e-009|RMSF=1.912e-00 5|ZeroPoint=0.0096169|Thermal=0.0224902|Dipole=0.,0.,0.|DipoleDeriv=2. 2826513,0.,0.,0.,1.8131798,0.,0.,0.,1.4838417,2.2826513,0.,0.,0.,1.813 1798,0.,0.,0.,1.4838417,-0.6445117,-0.2155524,0.,-0.3230526,-0.7729251 ,0.,0.,0.,-0.3655286,-0.6445117,0.2155524,0.,0.3230526,-0.7729251,0.,0 .,0.,-0.3655286,-0.9936278,0.,0.,0.,-0.2673296,0.,0.,0.,-0.7527846,-0. 9936278,0.,0.,0.,-0.2673296,0.,0.,0.,-0.7527846,-0.6445117,-0.2155524, 0.,-0.3230526,-0.7729251,0.,0.,0.,-0.3655286,-0.6445117,0.2155524,0.,0 .3230526,-0.7729251,0.,0.,0.,-0.3655286|Polar=113.3944253,0.,95.991646 9,0.,0.,81.0260385|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0 ||0.14684594,0.,0.25524358,0.,0.,0.06818536,-0.01507611,0.,0.,0.146845 94,0.,0.00491469,0.,0.,0.25524358,0.,0.,0.03282422,0.,0.,0.06818536,-0 .04432709,-0.06236360,0.,0.00256712,0.00007980,0.,0.04839907,-0.059613 49,-0.12092800,0.,0.00203291,-0.00124358,0.,0.06711943,0.12826539,0.,0 .,-0.00882054,0.,0.,-0.00461408,0.,0.,0.00769407,0.00256712,-0.0000798 0,0.,-0.04432709,0.06236360,0.,-0.00062874,-0.00047297,0.,0.04839907,- 0.00203291,-0.00124358,0.,0.05961349,-0.12092800,0.,0.00047297,0.00088 584,0.,-0.06711943,0.12826539,0.,0.,-0.00461408,0.,0.,-0.00882054,0.,0 .,0.00060918,0.,0.,0.00769407,-0.02412495,0.,0.01052171,-0.02412495,0. ,-0.01052171,-0.00391107,-0.00309037,0.00493198,-0.00391107,0.00309037 ,-0.00493198,0.05730029,0.,-0.00790755,0.,0.,-0.00790755,0.,-0.0035706 9,-0.00016475,0.00253071,0.00357069,-0.00016475,0.00253071,0.,0.013438 59,0.02000439,0.,-0.03707016,-0.02000439,0.,-0.03707016,0.00197637,0.0 0043335,0.00087588,-0.00197637,0.00043335,0.00087588,0.,0.,0.08665859, -0.02412495,0.,-0.01052171,-0.02412495,0.,0.01052171,-0.00391107,-0.00 309037,-0.00493198,-0.00391107,0.00309037,0.00493198,0.00659389,0.,0., 0.05730029,0.,-0.00790755,0.,0.,-0.00790755,0.,-0.00357069,-0.00016475 ,-0.00253071,0.00357069,-0.00016475,-0.00253071,0.,0.00303552,0.,0.,0. 01343859,-0.02000439,0.,-0.03707016,0.02000439,0.,-0.03707016,-0.00197 637,-0.00043335,0.00087588,0.00197637,-0.00043335,0.00087588,0.,0.,-0. 01602179,0.,0.,0.08665859,0.00256712,0.00007980,0.,-0.04432709,-0.0623 6360,0.,-0.00060525,-0.00052618,0.,0.00241702,0.00235896,0.,-0.0039110 7,-0.00357069,-0.00197637,-0.00391107,-0.00357069,0.00197637,0.0483990 7,0.00203291,-0.00124358,0.,-0.05961349,-0.12092800,0.,-0.00052618,-0. 00012304,0.,-0.00235896,-0.00652710,0.,-0.00309037,-0.00016475,-0.0004 3335,-0.00309037,-0.00016475,0.00043335,0.06711943,0.12826539,0.,0.,-0 .00461408,0.,0.,-0.00882054,0.,0.,0.00073118,0.,0.,0.00264843,-0.00493 198,-0.00253071,0.00087588,0.00493198,0.00253071,0.00087588,0.,0.,0.00 769407,-0.04432709,0.06236360,0.,0.00256712,-0.00007980,0.,0.00241702, -0.00235896,0.,-0.00060525,0.00052618,0.,-0.00391107,0.00357069,0.0019 7637,-0.00391107,0.00357069,-0.00197637,-0.00062874,-0.00047297,0.,0.0 4839907,0.05961349,-0.12092800,0.,-0.00203291,-0.00124358,0.,0.0023589 6,-0.00652710,0.,0.00052618,-0.00012304,0.,0.00309037,-0.00016475,-0.0 0043335,0.00309037,-0.00016475,0.00043335,0.00047297,0.00088584,0.,-0. 06711943,0.12826539,0.,0.,-0.00882054,0.,0.,-0.00461408,0.,0.,0.002648 43,0.,0.,0.00073118,0.00493198,-0.00253071,0.00087588,-0.00493198,0.00 253071,0.00087588,0.,0.,0.00060918,0.,0.,0.00769407||-0.00000086,0.,0. ,0.00000086,0.,0.,-0.00000758,0.00004614,0.,0.00000758,0.00004614,0.,0 .,0.,-0.00000390,0.,0.,0.00000390,0.00000758,-0.00004614,0.,-0.0000075 8,-0.00004614,0.|||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 16:25:44 2019.