Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2820. 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=H:\yr2inorganiclab\Al2Cl4Br2\LAZ_ISOMER3_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=read pop=full --------------------------------------------------------------- 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=3,18=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 0. 1.6717 0. Al 0. -1.6717 0. Cl 0. 0. 1.62088 Cl 0. 0. -1.62088 Cl 1.86344 -2.65048 0. Cl -1.86344 2.65048 0. Br 1.96799 2.79585 0. Br -1.96799 -2.79585 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 0.000000 1.671701 0.000000 2 13 0 0.000000 -1.671701 0.000000 3 17 0 0.000000 0.000000 1.620881 4 17 0 0.000000 0.000000 -1.620881 5 17 0 1.863444 -2.650479 0.000000 6 17 0 -1.863444 2.650479 0.000000 7 35 0 1.967993 2.795854 0.000000 8 35 0 -1.967993 -2.795854 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343402 0.000000 3 Cl 2.328484 2.328484 0.000000 4 Cl 2.328484 2.328484 3.241762 0.000000 5 Cl 4.706768 2.104859 3.622805 3.622805 0.000000 6 Cl 2.104859 4.706768 3.622805 3.622805 6.479958 7 Br 2.266433 4.881807 3.783788 3.783788 5.447336 8 Br 4.881807 2.266433 3.783788 3.783788 3.834194 6 7 8 6 Cl 0.000000 7 Br 3.834194 0.000000 8 Br 5.447336 6.838069 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671701 0.000000 2 13 0 0.000000 -1.671701 0.000000 3 17 0 0.000000 0.000000 1.620881 4 17 0 0.000000 0.000000 -1.620881 5 17 0 1.863444 -2.650479 0.000000 6 17 0 -1.863444 2.650479 0.000000 7 35 0 1.967993 2.795854 0.000000 8 35 0 -1.967993 -2.795854 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6180936 0.2216674 0.1851170 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 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 6 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 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 0.2231000000D+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 **** 6 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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.7913824895 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 29 13 13 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 29 13 13 29 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) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=8059200. 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) = -571.437919083 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.1101 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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=8019814. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D+02 4.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.13D-14 6.67D-09 XBig12= 9.53D+00 8.15D-01. 15 vectors produced by pass 2 Test12= 1.13D-14 6.67D-09 XBig12= 1.12D-01 8.56D-02. 15 vectors produced by pass 3 Test12= 1.13D-14 6.67D-09 XBig12= 8.40D-04 5.89D-03. 15 vectors produced by pass 4 Test12= 1.13D-14 6.67D-09 XBig12= 1.74D-06 3.41D-04. 14 vectors produced by pass 5 Test12= 1.13D-14 6.67D-09 XBig12= 2.97D-09 1.13D-05. 5 vectors produced by pass 6 Test12= 1.13D-14 6.67D-09 XBig12= 7.72D-12 5.56D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 6.67D-09 XBig12= 1.47D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 95.28 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) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.17291 -56.17290 -4.26259 -4.26259 -2.81638 Alpha occ. eigenvalues -- -2.81637 -2.81577 -2.81576 -2.81398 -2.81397 Alpha occ. eigenvalues -- -0.91068 -0.88465 -0.83830 -0.83636 -0.78784 Alpha occ. eigenvalues -- -0.78687 -0.51593 -0.50276 -0.46783 -0.43565 Alpha occ. eigenvalues -- -0.43289 -0.41421 -0.40854 -0.40388 -0.39492 Alpha occ. eigenvalues -- -0.37865 -0.36181 -0.35845 -0.35513 -0.35380 Alpha occ. eigenvalues -- -0.33231 -0.32745 -0.32741 -0.32534 Alpha virt. eigenvalues -- -0.07738 -0.05387 -0.03686 0.01242 0.01792 Alpha virt. eigenvalues -- 0.02067 0.03164 0.05275 0.08767 0.13068 Alpha virt. eigenvalues -- 0.13260 0.14595 0.16056 0.17809 0.19082 Alpha virt. eigenvalues -- 0.19642 0.33062 0.37301 0.37628 0.37667 Alpha virt. eigenvalues -- 0.38063 0.46913 0.47467 0.47871 0.48635 Alpha virt. eigenvalues -- 0.49362 0.53334 0.53548 0.55607 0.57741 Alpha virt. eigenvalues -- 0.60691 0.60826 0.68674 0.69381 0.69685 Alpha virt. eigenvalues -- 0.72761 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0.00000 0.47688 56 3PY -0.00022 -0.00012 0.00000 0.00000 0.00000 57 3PZ -0.00015 -0.00002 0.00000 0.00000 0.00000 58 4PX -0.00061 -0.00009 0.00000 0.00000 0.25628 59 4PY -0.00201 -0.00129 0.00000 0.00000 0.00000 60 4PZ -0.00168 -0.00009 0.00000 0.00000 0.00000 61 6 Cl 1S -0.00004 0.00000 0.00000 0.00000 0.00000 62 2S -0.00016 0.00009 0.00000 0.00000 0.00000 63 3PX -0.00007 -0.00002 0.00000 0.00000 0.00000 64 3PY -0.00022 -0.00012 0.00000 0.00000 0.00000 65 3PZ -0.00015 -0.00002 0.00000 0.00000 0.00000 66 4PX -0.00061 -0.00009 0.00000 0.00000 0.00000 67 4PY -0.00201 -0.00129 0.00000 0.00000 0.00000 68 4PZ -0.00168 -0.00009 0.00000 0.00000 0.00000 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00010 0.00003 0.00000 0.00000 0.00000 71 3PX -0.00013 -0.00004 0.00000 0.00000 0.00000 72 3PY -0.00031 -0.00016 0.00000 0.00000 0.00000 73 3PZ -0.00019 -0.00002 0.00000 0.00000 0.00000 74 4PX -0.00103 -0.00019 0.00000 0.00000 0.00000 75 4PY -0.00226 -0.00145 0.00000 0.00000 0.00000 76 4PZ -0.00172 -0.00007 0.00000 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00010 0.00003 0.00001 0.00011 -0.00003 79 3PX -0.00013 -0.00004 0.00000 -0.00012 0.00000 80 3PY -0.00031 -0.00016 0.00000 0.00001 0.00000 81 3PZ -0.00019 -0.00002 0.00000 0.00000 0.00000 82 4PX -0.00103 -0.00019 -0.00017 -0.00131 -0.00103 83 4PY -0.00226 -0.00145 0.00000 0.00007 0.00001 84 4PZ -0.00172 -0.00007 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PY 0.52439 57 3PZ 0.00000 0.53666 58 4PX 0.00000 0.00000 0.34629 59 4PY 0.32244 0.00000 0.00000 0.49209 60 4PZ 0.00000 0.35136 0.00000 0.00000 0.56635 61 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00058 -0.00003 0.00000 79 3PX 0.00000 0.00000 -0.00092 -0.00001 0.00000 80 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 82 4PX -0.00001 0.00000 -0.00799 -0.00013 0.00000 83 4PY -0.00003 0.00000 0.00011 -0.00044 0.00000 84 4PZ 0.00000 -0.00006 0.00000 0.00000 -0.00096 61 62 63 64 65 61 6 Cl 1S 0.72343 62 2S 0.43169 0.37380 63 3PX 0.00000 0.00000 0.47688 64 3PY 0.00000 0.00000 0.00000 0.52439 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53666 66 4PX 0.00000 0.00000 0.25628 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.32244 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35136 69 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00011 -0.00003 0.00000 0.00000 71 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00017 -0.00131 -0.00103 -0.00001 0.00000 75 4PY 0.00000 0.00007 0.00001 -0.00003 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.34629 67 4PY 0.00000 0.49209 68 4PZ 0.00000 0.00000 0.56635 69 7 Br 1S -0.00002 0.00000 0.00000 0.16381 70 2S -0.00058 -0.00003 0.00000 0.31619 1.17777 71 3PX -0.00092 -0.00001 0.00000 0.00000 0.00000 72 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 74 4PX -0.00799 -0.00013 0.00000 0.00000 0.00000 75 4PY 0.00011 -0.00044 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 -0.00096 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.49798 72 3PY 0.00000 0.55877 73 3PZ 0.00000 0.00000 0.58125 74 4PX 0.25823 0.00000 0.00000 0.29668 75 4PY 0.00000 0.32855 0.00000 0.00000 0.42296 76 4PZ 0.00000 0.00000 0.36791 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.50555 77 8 Br 1S 0.00000 0.16381 78 2S 0.00000 0.31619 1.17777 79 3PX 0.00000 0.00000 0.00000 0.49798 80 3PY 0.00000 0.00000 0.00000 0.00000 0.55877 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.25823 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.32855 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.58125 82 4PX 0.00000 0.29668 83 4PY 0.00000 0.00000 0.42296 84 4PZ 0.36791 0.00000 0.00000 0.50555 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98826 4 2PY 1.98713 5 2PZ 1.98710 6 3S 0.85892 7 3PX 0.53241 8 3PY 0.41572 9 3PZ 0.31863 10 4S -0.06688 11 4PX 0.00902 12 4PY 0.08005 13 4PZ 0.06830 14 5D 0 0.03967 15 5D+1 0.04660 16 5D-1 0.07537 17 5D+2 0.08656 18 5D-2 0.09066 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98826 22 2PY 1.98713 23 2PZ 1.98710 24 3S 0.85892 25 3PX 0.53241 26 3PY 0.41572 27 3PZ 0.31863 28 4S -0.06688 29 4PX 0.00902 30 4PY 0.08005 31 4PZ 0.06830 32 5D 0 0.03967 33 5D+1 0.04660 34 5D-1 0.07537 35 5D+2 0.08656 36 5D-2 0.09066 37 3 Cl 1S 1.16712 38 2S 0.78404 39 3PX 0.94125 40 3PY 0.83048 41 3PZ 0.86358 42 4PX 0.98086 43 4PY 0.78719 44 4PZ 0.83716 45 4 Cl 1S 1.16712 46 2S 0.78404 47 3PX 0.94125 48 3PY 0.83048 49 3PZ 0.86358 50 4PX 0.98086 51 4PY 0.78719 52 4PZ 0.83716 53 5 Cl 1S 1.16584 54 2S 0.77369 55 3PX 0.82291 56 3PY 0.88767 57 3PZ 0.90663 58 4PX 0.73345 59 4PY 0.89406 60 4PZ 0.97209 61 6 Cl 1S 1.16584 62 2S 0.77369 63 3PX 0.82291 64 3PY 0.88767 65 3PZ 0.90663 66 4PX 0.73345 67 4PY 0.89406 68 4PZ 0.97209 69 7 Br 1S 0.48122 70 2S 1.47849 71 3PX 0.86013 72 3PY 0.93835 73 3PZ 0.96974 74 4PX 0.67023 75 4PY 0.82272 76 4PZ 0.91845 77 8 Br 1S 0.48122 78 2S 1.47849 79 3PX 0.86013 80 3PY 0.93835 81 3PZ 0.96974 82 4PX 0.67023 83 4PY 0.82272 84 4PZ 0.91845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273056 -0.018863 0.196517 0.196517 -0.002842 0.433456 2 Al -0.018863 11.273056 0.196517 0.196517 0.433456 -0.002842 3 Cl 0.196517 0.196517 6.893807 -0.042642 -0.012050 -0.012050 4 Cl 0.196517 0.196517 -0.042642 6.893807 -0.012050 -0.012050 5 Cl -0.002842 0.433456 -0.012050 -0.012050 6.763406 0.000000 6 Cl 0.433456 -0.002842 -0.012050 -0.012050 0.000000 6.763406 7 Br 0.436148 -0.001335 -0.014213 -0.014213 -0.000002 -0.013572 8 Br -0.001335 0.436148 -0.014213 -0.014213 -0.013572 -0.000002 7 8 1 Al 0.436148 -0.001335 2 Al -0.001335 0.436148 3 Cl -0.014213 -0.014213 4 Cl -0.014213 -0.014213 5 Cl -0.000002 -0.013572 6 Cl -0.013572 -0.000002 7 Br 6.746518 -0.000002 8 Br -0.000002 6.746518 Mulliken charges: 1 1 Al 0.487345 2 Al 0.487345 3 Cl -0.191671 4 Cl -0.191671 5 Cl -0.156346 6 Cl -0.156346 7 Br -0.139328 8 Br -0.139328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487345 2 Al 0.487345 3 Cl -0.191671 4 Cl -0.191671 5 Cl -0.156346 6 Cl -0.156346 7 Br -0.139328 8 Br -0.139328 APT charges: 1 1 Al 1.874697 2 Al 1.874697 3 Cl -0.774524 4 Cl -0.774524 5 Cl -0.587762 6 Cl -0.587762 7 Br -0.512411 8 Br -0.512411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874697 2 Al 1.874697 3 Cl -0.774524 4 Cl -0.774524 5 Cl -0.587762 6 Cl -0.587762 7 Br -0.512411 8 Br -0.512411 Electronic spatial extent (au): = 1744.8996 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= -112.8577 YY= -113.3460 ZZ= -103.1005 XY= 2.2133 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0896 YY= -3.5779 ZZ= 6.6675 XY= 2.2133 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= -1344.9569 YYYY= -3113.0103 ZZZZ= -514.9507 XXXY= -126.4983 XXXZ= 0.0000 YYYX= -126.6288 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -769.5473 XXZZ= -313.2785 YYZZ= -568.1066 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.1380 N-N= 3.327913824895D+02 E-N=-1.992109799183D+03 KE= 5.147585663822D+02 Symmetry AG KE= 2.310495315481D+02 Symmetry BG KE= 2.623409125777D+01 Symmetry AU KE= 2.567501450508D+01 Symmetry BU KE= 2.317999290713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.172915 79.222977 2 (BU)--O -56.172899 79.225027 3 (AG)--O -4.262594 10.836555 4 (BU)--O -4.262587 10.838189 5 (BG)--O -2.816382 9.814037 6 (AU)--O -2.816373 9.815248 7 (AG)--O -2.815773 9.805086 8 (BU)--O -2.815760 9.804715 9 (AG)--O -2.813980 9.802028 10 (BU)--O -2.813971 9.803285 11 (AG)--O -0.910684 0.545615 12 (AU)--O -0.884646 0.574269 13 (BU)--O -0.838300 0.585771 14 (AG)--O -0.836363 0.587858 15 (BU)--O -0.787840 0.495743 16 (AG)--O -0.786871 0.497108 17 (BU)--O -0.515929 0.961701 18 (AG)--O -0.502761 0.904574 19 (BG)--O -0.467831 0.878139 20 (BU)--O -0.435645 0.815001 21 (AG)--O -0.432894 0.948899 22 (BU)--O -0.414210 0.942780 23 (AU)--O -0.408544 0.959448 24 (BG)--O -0.403875 0.864442 25 (AG)--O -0.394924 0.873918 26 (BU)--O -0.378654 0.884617 27 (AU)--O -0.361815 0.830960 28 (AG)--O -0.358453 0.816865 29 (BU)--O -0.355130 0.841966 30 (BG)--O -0.353796 0.879706 31 (AU)--O -0.332311 0.657582 32 (AG)--O -0.327447 0.683282 33 (BG)--O -0.327415 0.680722 34 (BU)--O -0.325341 0.701168 35 (AG)--V -0.077385 1.321337 36 (BU)--V -0.053871 1.721672 37 (AU)--V -0.036859 1.011416 38 (BU)--V 0.012422 0.906323 39 (AG)--V 0.017922 0.973879 40 (BG)--V 0.020665 1.084685 41 (BU)--V 0.031645 0.806774 42 (AG)--V 0.052745 0.913721 43 (AG)--V 0.087668 0.862914 44 (BU)--V 0.130680 1.253186 45 (BG)--V 0.132603 1.054156 46 (AU)--V 0.145954 1.035328 47 (BU)--V 0.160561 1.385813 48 (AG)--V 0.178087 1.283594 49 (AG)--V 0.190823 1.303579 50 (BU)--V 0.196416 0.667463 51 (AG)--V 0.330616 1.202464 52 (AU)--V 0.373012 1.238754 53 (BU)--V 0.376283 1.066102 54 (AG)--V 0.376675 1.073617 55 (BG)--V 0.380631 1.320032 56 (BU)--V 0.469125 1.225964 57 (BG)--V 0.474674 1.356173 58 (AG)--V 0.478710 1.377732 59 (BU)--V 0.486346 1.397078 60 (AU)--V 0.493620 1.408285 61 (BG)--V 0.533341 1.219026 62 (AU)--V 0.535478 1.238982 63 (AG)--V 0.556075 1.253287 64 (BU)--V 0.577411 1.254941 65 (BU)--V 0.606912 1.558440 66 (AG)--V 0.608262 1.506848 67 (BG)--V 0.686745 1.609951 68 (AG)--V 0.693808 1.675469 69 (AU)--V 0.696850 1.656317 70 (BU)--V 0.727610 1.763489 71 (BG)--V 0.736607 1.710485 72 (AG)--V 0.741262 1.768206 73 (BU)--V 0.780613 1.721816 74 (BU)--V 0.796671 1.793010 75 (AG)--V 0.796857 1.763195 76 (AU)--V 0.831406 1.756630 77 (BG)--V 0.838911 1.744365 78 (BU)--V 0.927581 1.843379 79 (AG)--V 8.423934 3.005896 80 (BU)--V 8.439696 3.011600 81 (AU)--V 8.557548 3.084723 82 (AG)--V 11.117459 3.735913 83 (BU)--V 19.122904 4.357729 84 (AG)--V 19.366067 4.378031 Total kinetic energy from orbitals= 5.147585663822D+02 Exact polarizability: 109.911 9.707 109.015 0.000 0.000 66.903 Approx polarizability: 153.582 12.485 124.064 0.000 0.000 89.511 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 --- -4.8906 -3.3301 -0.0011 0.0010 0.0012 2.0413 Low frequencies --- 18.5157 47.4980 71.2396 Diagonal vibrational polarizability: 60.8301502 115.6360998 46.4641636 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 BU AU AG Frequencies -- 18.5157 47.4980 71.2395 Red. masses -- 43.8410 46.8982 52.5570 Frc consts -- 0.0089 0.0623 0.1572 IR Inten -- 0.2888 0.0077 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.10 0.00 0.00 0.00 0.16 0.21 0.13 0.00 2 13 -0.08 0.10 0.00 0.00 0.00 0.16 -0.21 -0.13 0.00 3 17 -0.37 0.10 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 4 17 -0.37 0.10 0.00 0.00 0.00 0.17 0.00 0.00 0.08 5 17 0.11 0.47 0.00 0.00 0.00 0.55 -0.32 -0.35 0.00 6 17 0.11 0.47 0.00 0.00 0.00 0.55 0.32 0.35 0.00 7 35 0.14 -0.29 0.00 0.00 0.00 -0.37 0.04 0.46 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.37 -0.04 -0.46 0.00 4 5 6 AG BG AU Frequencies -- 101.4428 107.1558 113.5376 Red. masses -- 39.1445 36.4830 34.8081 Frc consts -- 0.2373 0.2468 0.2644 IR Inten -- 0.0000 0.0000 9.0390 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.32 2 13 -0.29 0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.32 3 17 0.00 0.00 0.04 0.64 0.09 0.00 0.00 0.00 0.46 4 17 0.00 0.00 -0.04 -0.64 -0.09 0.00 0.00 0.00 0.46 5 17 -0.01 0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 6 17 0.01 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 35 0.21 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 -0.21 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 118.5307 153.9909 157.9622 Red. masses -- 37.6022 30.8661 39.2808 Frc consts -- 0.3113 0.4312 0.5775 IR Inten -- 14.2878 0.0000 10.0291 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.55 -0.18 0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.55 -0.18 0.04 0.00 3 17 -0.05 -0.32 0.00 0.07 -0.34 0.00 0.57 0.07 0.00 4 17 -0.05 -0.32 0.00 -0.07 0.34 0.00 0.57 0.07 0.00 5 17 0.41 0.29 0.00 0.00 0.00 0.27 -0.07 0.29 0.00 6 17 0.41 0.29 0.00 0.00 0.00 -0.27 -0.07 0.29 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 188.1186 235.9136 270.4017 Red. masses -- 36.5087 31.4993 37.5917 Frc consts -- 0.7612 1.0329 1.6194 IR Inten -- 0.0000 0.0000 47.7704 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 0.40 0.00 0.00 0.00 0.47 0.16 -0.15 0.00 2 13 0.15 -0.40 0.00 0.00 0.00 -0.47 0.16 -0.15 0.00 3 17 0.00 0.00 -0.28 0.00 0.53 0.00 -0.05 0.52 0.00 4 17 0.00 0.00 0.28 0.00 -0.53 0.00 -0.05 0.52 0.00 5 17 0.43 -0.08 0.00 0.00 0.00 -0.05 0.32 -0.20 0.00 6 17 -0.43 0.08 0.00 0.00 0.00 0.05 0.32 -0.20 0.00 7 35 0.22 0.05 0.00 0.00 0.00 0.02 -0.17 -0.09 0.00 8 35 -0.22 -0.05 0.00 0.00 0.00 -0.02 -0.17 -0.09 0.00 13 14 15 AG AU BU Frequencies -- 295.8857 388.0049 414.7012 Red. masses -- 36.5362 29.3019 30.4996 Frc consts -- 1.8846 2.5991 3.0904 IR Inten -- 0.0000 153.8520 463.0529 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 -0.02 0.00 0.00 0.00 0.60 0.20 0.61 0.00 2 13 0.12 0.02 0.00 0.00 0.00 0.60 0.20 0.61 0.00 3 17 0.00 0.00 0.64 0.00 0.00 -0.38 -0.02 -0.18 0.00 4 17 0.00 0.00 -0.64 0.00 0.00 -0.38 -0.02 -0.18 0.00 5 17 0.20 -0.14 0.00 0.00 0.00 -0.05 0.16 -0.11 0.00 6 17 -0.20 0.14 0.00 0.00 0.00 -0.05 0.16 -0.11 0.00 7 35 0.12 0.07 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 8 35 -0.12 -0.07 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 16 17 18 AG AG BU Frequencies -- 455.1893 572.2259 579.7414 Red. masses -- 29.7698 29.3846 29.3188 Frc consts -- 3.6342 5.6690 5.8058 IR Inten -- 0.0000 0.0000 319.3982 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 0.61 0.00 0.59 -0.17 0.00 0.61 -0.11 0.00 2 13 -0.24 -0.61 0.00 -0.59 0.17 0.00 0.61 -0.11 0.00 3 17 0.00 0.00 0.17 0.00 0.00 -0.02 -0.03 0.01 0.00 4 17 0.00 0.00 -0.17 0.00 0.00 0.02 -0.03 0.01 0.00 5 17 -0.10 0.08 0.00 0.31 -0.16 0.00 -0.30 0.15 0.00 6 17 0.10 -0.08 0.00 -0.31 0.16 0.00 -0.30 0.15 0.00 7 35 -0.12 -0.08 0.00 -0.06 -0.03 0.00 -0.06 -0.03 0.00 8 35 0.12 0.08 0.00 0.06 0.03 0.00 -0.06 -0.03 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 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2919.851138141.664139749.19034 X 0.38811 0.92161 0.00000 Y 0.92161 -0.38811 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) 0.02966 0.01064 0.00888 Rotational constants (GHZ): 0.61809 0.22167 0.18512 Zero-point vibrational energy 25660.2 (Joules/Mol) 6.13294 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.64 68.34 102.50 145.95 154.17 (Kelvin) 163.36 170.54 221.56 227.27 270.66 339.43 389.05 425.71 558.25 596.66 654.92 823.30 834.12 Zero-point correction= 0.009773 (Hartree/Particle) Thermal correction to Energy= 0.022461 Thermal correction to Enthalpy= 0.023405 Thermal correction to Gibbs Free Energy= -0.033986 Sum of electronic and zero-point Energies= -571.428146 Sum of electronic and thermal Energies= -571.415458 Sum of electronic and thermal Enthalpies= -571.414514 Sum of electronic and thermal Free Energies= -571.471905 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.950 120.791 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.427 Vibrational 12.317 30.989 44.897 Vibration 1 0.593 1.986 6.787 Vibration 2 0.595 1.979 4.919 Vibration 3 0.598 1.968 4.119 Vibration 4 0.604 1.948 3.426 Vibration 5 0.606 1.944 3.320 Vibration 6 0.607 1.938 3.208 Vibration 7 0.609 1.934 3.124 Vibration 8 0.620 1.898 2.622 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.786 1.833 Vibration 12 0.674 1.728 1.594 Vibration 13 0.690 1.681 1.440 Vibration 14 0.756 1.496 1.008 Vibration 15 0.778 1.438 0.910 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.091 0.500 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.429150D+16 15.632609 35.995412 Total V=0 0.134302D+21 20.128081 46.346620 Vib (Bot) 0.607580D+01 0.783603 1.804313 Vib (Bot) 1 0.111881D+02 1.048758 2.414853 Vib (Bot) 2 0.435327D+01 0.638816 1.470928 Vib (Bot) 3 0.289457D+01 0.461584 1.062837 Vib (Bot) 4 0.202252D+01 0.305893 0.704344 Vib (Bot) 5 0.191249D+01 0.281598 0.648404 Vib (Bot) 6 0.180253D+01 0.255883 0.589193 Vib (Bot) 7 0.172467D+01 0.236707 0.545037 Vib (Bot) 8 0.131522D+01 0.119000 0.274007 Vib (Bot) 9 0.128063D+01 0.107424 0.247354 Vib (Bot) 10 0.106463D+01 0.027199 0.062627 Vib (Bot) 11 0.832692D+00 -0.079516 -0.183091 Vib (Bot) 12 0.714574D+00 -0.145953 -0.336069 Vib (Bot) 13 0.644218D+00 -0.190967 -0.439718 Vib (Bot) 14 0.463363D+00 -0.334079 -0.769245 Vib (Bot) 15 0.425120D+00 -0.371488 -0.855383 Vib (Bot) 16 0.375147D+00 -0.425798 -0.980436 Vib (Bot) 17 0.268368D+00 -0.571270 -1.315398 Vib (Bot) 18 0.262913D+00 -0.580188 -1.335932 Vib (V=0) 0.190141D+06 5.279076 12.155521 Vib (V=0) 1 0.116993D+02 1.068160 2.459529 Vib (V=0) 2 0.488189D+01 0.688588 1.585533 Vib (V=0) 3 0.343744D+01 0.536235 1.234727 Vib (V=0) 4 0.258341D+01 0.412193 0.949109 Vib (V=0) 5 0.247677D+01 0.393885 0.906954 Vib (V=0) 6 0.237060D+01 0.374857 0.863141 Vib (V=0) 7 0.229569D+01 0.360913 0.831033 Vib (V=0) 8 0.190706D+01 0.280364 0.645562 Vib (V=0) 9 0.187478D+01 0.272950 0.628491 Vib (V=0) 10 0.167620D+01 0.224325 0.516527 Vib (V=0) 11 0.147128D+01 0.167694 0.386130 Vib (V=0) 12 0.137213D+01 0.137396 0.316366 Vib (V=0) 13 0.131549D+01 0.119086 0.274206 Vib (V=0) 14 0.118169D+01 0.072505 0.166948 Vib (V=0) 15 0.115630D+01 0.063070 0.145224 Vib (V=0) 16 0.112509D+01 0.051187 0.117862 Vib (V=0) 17 0.106747D+01 0.028355 0.065290 Vib (V=0) 18 0.106491D+01 0.027313 0.062890 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.272482D+07 6.435338 14.817913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001044 -0.000019222 0.000000000 2 13 0.000001044 0.000019222 0.000000000 3 17 0.000000000 0.000000000 0.000029707 4 17 0.000000000 0.000000000 -0.000029707 5 17 0.000006477 0.000007318 0.000000000 6 17 -0.000006477 -0.000007318 0.000000000 7 35 0.000003459 0.000000809 0.000000000 8 35 -0.000003459 -0.000000809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029707 RMS 0.000010650 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 --- 0.00063 0.00455 0.01059 0.01598 0.01666 Eigenvalues --- 0.01811 0.02209 0.02819 0.03805 0.05223 Eigenvalues --- 0.06800 0.10822 0.12669 0.16713 0.22847 Eigenvalues --- 0.26698 0.37770 0.38538 Angle between quadratic step and forces= 50.80 degrees. ClnCor: largest displacement from symmetrization is 9.89D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.42D-27 for atom 3. TrRot= 0.000000 0.000000 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 0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 Y1 3.15906 -0.00002 0.00000 -0.00053 -0.00053 3.15853 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 Y2 -3.15906 0.00002 0.00000 0.00053 0.00053 -3.15853 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.06302 0.00003 0.00000 0.00051 0.00051 3.06353 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.06302 -0.00003 0.00000 -0.00051 -0.00051 -3.06353 X5 3.52140 0.00001 0.00000 0.00016 0.00016 3.52156 Y5 -5.00868 0.00001 0.00000 0.00097 0.00097 -5.00771 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.52140 -0.00001 0.00000 -0.00016 -0.00016 -3.52156 Y6 5.00868 -0.00001 0.00000 -0.00097 -0.00097 5.00771 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 3.71897 0.00000 0.00000 0.00023 0.00024 3.71921 Y7 5.28340 0.00000 0.00000 -0.00071 -0.00071 5.28268 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.71897 0.00000 0.00000 -0.00023 -0.00024 -3.71921 Y8 -5.28340 0.00000 0.00000 0.00071 0.00071 -5.28268 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-3.348713D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|Gen|Al2Br2Cl4|LE1517|03 -May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read po p=full||Title Card Required||0,1|Al,0.,1.671701,0.|Al,0.,-1.671701,0.| Cl,0.,0.,1.620881|Cl,0.,0.,-1.620881|Cl,1.863444,-2.650479,0.|Cl,-1.86 3444,2.650479,0.|Br,1.967993,2.795854,0.|Br,-1.967993,-2.795854,0.||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-571.4379191|RMSD=4.678e-009|RMSF =1.065e-005|ZeroPoint=0.0097735|Thermal=0.0224609|Dipole=0.,0.,0.|Dipo leDeriv=1.9504492,0.0802028,0.,0.1296249,2.3480335,0.,0.,0.,1.3256075, 1.9504492,0.0802028,0.,0.1296249,2.3480335,0.,0.,0.,1.3256075,-0.39788 66,-0.042346,0.,-0.0842759,-1.2251444,0.,0.,0.,-0.7005414,-0.3978866,- 0.042346,0.,-0.0842759,-1.2251443,0.,0.,0.,-0.7005414,-0.8274573,0.265 8735,0.,0.1762994,-0.5917046,0.,0.,0.,-0.3441226,-0.8274574,0.2658735, 0.,0.1762994,-0.5917046,0.,0.,0.,-0.3441226,-0.7251052,-0.3037303,0.,- 0.2216484,-0.5311846,0.,0.,0.,-0.2809434,-0.7251052,-0.3037303,0.,-0.2 216484,-0.5311846,0.,0.,0.,-0.2809434|Polar=109.9111375,9.7068861,109. 0147361,0.,0.,66.9030953|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0| |0.24351247,-0.00778579,0.14845240,0.,0.,0.06864607,0.00654686,-0.0001 8436,0.,0.24351247,-0.00018436,-0.02300314,0.,-0.00778579,0.14845240,0 .,0.,0.03443556,0.,0.,0.06864607,-0.01000212,-0.00022484,0.00021046,-0 .01000212,-0.00022484,-0.00021046,0.01633203,0.00007306,-0.02681743,0. 01034152,0.00007306,-0.02681743,-0.01034152,-0.00023232,0.06217071,-0. 00009632,0.02237039,-0.03915992,0.00009632,-0.02237039,-0.03915992,0., 0.,0.09503659,-0.01000212,-0.00022484,-0.00021046,-0.01000212,-0.00022 484,0.00021046,0.00405634,0.00002002,0.,0.01633203,0.00007306,-0.02681 743,-0.01034152,0.00007306,-0.02681743,0.01034152,0.00002002,0.0081959 2,0.,-0.00023232,0.06217071,0.00009632,-0.02237039,-0.03915992,-0.0000 9632,0.02237039,-0.03915992,0.,0.,-0.02057772,0.,0.,0.09503659,-0.0015 8790,-0.00261892,0.,-0.12630656,0.05867994,0.,-0.00002332,0.00336357,0 .00030979,-0.00002332,0.00336357,-0.00030979,0.13332806,-0.00016606,0. 00314033,0.,0.05949188,-0.04066065,0.,0.00401302,-0.00418928,-0.001839 82,0.00401302,-0.00418928,0.00183982,-0.06533923,0.04502476,0.,0.,-0.0 0428568,0.,0.,-0.00889124,0.00278489,-0.00507570,0.00104293,-0.0027848 9,0.00507570,0.00104293,0.,0.,0.00756683,-0.12630656,0.05867994,0.,-0. 00158790,-0.00261892,0.,-0.00002332,0.00336357,-0.00030979,-0.00002332 ,0.00336357,0.00030979,-0.00001720,0.00055441,0.,0.13332806,0.05949188 ,-0.04066065,0.,-0.00016606,0.00314033,0.,0.00401302,-0.00418928,0.001 83982,0.00401302,-0.00418928,-0.00183982,0.00055441,-0.00061016,0.,-0. 06533923,0.04502476,0.,0.,-0.00889124,0.,0.,-0.00428568,-0.00278489,0. 00507570,0.00104293,0.00278489,-0.00507570,0.00104293,0.,0.,0.00059837 ,0.,0.,0.00756683,-0.10086002,-0.05017113,0.,-0.00130060,0.00252993,0. ,-0.00016874,-0.00333048,0.00034669,-0.00016874,-0.00333048,-0.0003466 9,0.00087909,-0.00042669,0.,-0.00624884,-0.00214035,0.,0.10798522,-0.0 5157850,-0.03723290,0.,0.00007670,0.00293883,0.,-0.00368203,-0.0041766 1,0.00172279,-0.00368203,-0.00417660,-0.00172279,0.00043486,-0.0005737 0,0.,0.00156180,0.00205797,0.,0.05733715,0.04170488,0.,0.,-0.00780625, 0.,0.,-0.00377863,0.00245982,0.00470913,0.00088756,-0.00245982,-0.0047 0912,0.00088756,0.,0.,0.00045293,0.,0.,0.00247293,0.,0.,0.00640282,-0. 00130060,0.00252993,0.,-0.10086002,-0.05017113,0.,-0.00016874,-0.00333 048,-0.00034669,-0.00016874,-0.00333048,0.00034669,-0.00624884,-0.0021 4035,0.,0.00087909,-0.00042669,0.,-0.00011738,-0.00046794,0.,0.1079852 2,0.00007670,0.00293883,0.,-0.05157850,-0.03723290,0.,-0.00368203,-0.0 0417661,-0.00172279,-0.00368203,-0.00417661,0.00172279,0.00156180,0.00 205797,0.,0.00043486,-0.00057370,0.,-0.00046794,-0.00054187,0.,0.05733 715,0.04170488,0.,0.,-0.00377863,0.,0.,-0.00780625,-0.00245982,-0.0047 0913,0.00088756,0.00245982,0.00470913,0.00088756,0.,0.,0.00247293,0.,0 .,0.00045293,0.,0.,0.00048108,0.,0.,0.00640282||0.00000104,0.00001922, 0.,-0.00000104,-0.00001922,0.,0.,0.,-0.00002971,0.,0.,0.00002971,-0.00 000648,-0.00000732,0.,0.00000648,0.00000732,0.,-0.00000346,-0.00000081 ,0.,0.00000346,0.00000081,0.|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:36:16 2019.