Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2548. 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 12-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\SO_AL2BR2C L4_OPT_3_P2_freq_calc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------- SO optmisation 3 P2 freq calc ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.75233 1.82878 0. Cl 2.75233 -1.82878 0. Cl -2.75233 1.82878 0. Cl -2.75233 -1.82878 0. Br 0. 0. 1.78666 Br 0. 0. -1.78666 Al -1.73339 0. 0. Al 1.73339 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.752333 1.828778 0.000000 2 17 0 2.752333 -1.828778 0.000000 3 17 0 -2.752333 1.828778 0.000000 4 17 0 -2.752333 -1.828778 0.000000 5 35 0 0.000000 0.000000 1.786662 6 35 0 0.000000 0.000000 -1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657556 0.000000 3 Cl 5.504666 6.609014 0.000000 4 Cl 6.609014 5.504666 3.657556 0.000000 5 Br 3.756584 3.756584 3.756584 3.756584 0.000000 6 Br 3.756584 3.756584 3.756584 3.756584 3.573324 7 Al 4.844187 4.844187 2.093483 2.093483 2.489338 8 Al 2.093483 2.093483 4.844187 4.844187 2.489338 6 7 8 6 Br 0.000000 7 Al 2.489338 0.000000 8 Al 2.489338 3.466782 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 17 0 2.752333 1.828778 0.000000 2 17 0 2.752333 -1.828778 0.000000 3 17 0 -2.752333 1.828778 0.000000 4 17 0 -2.752333 -1.828778 0.000000 5 35 0 0.000000 0.000000 1.786662 6 35 0 0.000000 0.000000 -1.786662 7 13 0 -1.733391 0.000000 0.000000 8 13 0 1.733391 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201280 0.2991211 0.2928743 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 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 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 **** 8 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0256556138 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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=33919742. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.39D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.97D-02 2.97D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.94D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.20D-07 1.89D-04. 11 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.07D-09 8.05D-06. 5 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 7.09D-12 5.84D-07. 2 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 2.11D-14 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.90D-15 Solved reduced A of dimension 90 with 12 vectors. Isotropic polarizability for W= 0.000000 107.04 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53734-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06248 -0.03017 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16250 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62890 0.64003 0.67432 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98986 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27167 1.27696 19.05618 19.81306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828144 -0.017307 0.000047 -0.000001 -0.017817 -0.017817 2 Cl -0.017307 16.828144 -0.000001 0.000047 -0.017817 -0.017817 3 Cl 0.000047 -0.000001 16.828144 -0.017307 -0.017817 -0.017817 4 Cl -0.000001 0.000047 -0.017307 16.828144 -0.017817 -0.017817 5 Br -0.017817 -0.017817 -0.017817 -0.017817 6.815802 -0.047311 6 Br -0.017817 -0.017817 -0.017817 -0.017817 -0.047311 6.815802 7 Al -0.004220 -0.004220 0.412312 0.412312 0.213340 0.213340 8 Al 0.412312 0.412312 -0.004220 -0.004220 0.213340 0.213340 7 8 1 Cl -0.004220 0.412312 2 Cl -0.004220 0.412312 3 Cl 0.412312 -0.004220 4 Cl 0.412312 -0.004220 5 Br 0.213340 0.213340 6 Br 0.213340 0.213340 7 Al 11.303477 -0.036927 8 Al -0.036927 11.303477 Mulliken charges: 1 1 Cl -0.183341 2 Cl -0.183341 3 Cl -0.183341 4 Cl -0.183341 5 Br -0.123904 6 Br -0.123904 7 Al 0.490586 8 Al 0.490586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183341 2 Cl -0.183341 3 Cl -0.183341 4 Cl -0.183341 5 Br -0.123904 6 Br -0.123904 7 Al 0.490586 8 Al 0.490586 APT charges: 1 1 Cl -0.587965 2 Cl -0.587965 3 Cl -0.587965 4 Cl -0.587965 5 Br -0.671865 6 Br -0.671865 7 Al 1.847795 8 Al 1.847795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587965 2 Cl -0.587965 3 Cl -0.587965 4 Cl -0.587965 5 Br -0.671865 6 Br -0.671865 7 Al 1.847795 8 Al 1.847795 Electronic spatial extent (au): = 3338.6076 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= -115.7098 YY= -114.1697 ZZ= -104.1845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3551 YY= -2.8150 ZZ= 7.1701 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= -2991.3757 YYYY= -1154.9655 ZZZZ= -708.5880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2054 XXZZ= -580.3426 YYZZ= -317.4721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500256556138D+02 E-N=-7.084726382416D+03 KE= 2.329846183686D+03 Symmetry AG KE= 6.165032521624D+02 Symmetry B1G KE= 4.348497363482D+02 Symmetry B2G KE= 6.651084194807D+01 Symmetry B3G KE= 4.698314986547D+01 Symmetry AU KE= 4.561554577147D+01 Symmetry B1U KE= 6.739549680924D+01 Symmetry B2U KE= 4.361651643851D+02 Symmetry B3U KE= 6.158229963956D+02 Exact polarizability: 125.324 0.000 105.380 0.000 0.000 90.428 Approx polarizability: 155.102 0.000 148.812 0.000 0.000 133.323 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -0.8488 -0.0040 -0.0023 -0.0016 1.2886 1.3972 Low frequencies --- 16.0712 63.6256 86.1140 Diagonal vibrational polarizability: 102.6581712 67.8292968 47.6022799 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 -- 16.0712 63.6256 86.1140 Red. masses -- 41.0430 34.9689 47.7796 Frc consts -- 0.0062 0.0834 0.2088 IR Inten -- 0.3312 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 2 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 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 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 AG B1U B1G Frequencies -- 86.8518 107.7850 111.2458 Red. masses -- 36.1736 44.4488 32.7398 Frc consts -- 0.1608 0.3042 0.2387 IR Inten -- 0.0000 4.5422 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 2 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 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 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 6 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 8 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.7974 135.0065 138.3477 Red. masses -- 40.9016 47.2230 39.3030 Frc consts -- 0.3814 0.5071 0.4432 IR Inten -- 8.1114 0.0000 7.0333 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 2 17 0.35 0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 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 13 -0.14 0.00 0.00 0.00 0.00 -0.29 0.00 -0.34 0.00 8 13 -0.14 0.00 0.00 0.00 0.00 0.29 0.00 -0.34 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7508 197.1614 241.1457 Red. masses -- 53.7076 30.8527 36.9735 Frc consts -- 0.8382 0.7066 1.2668 IR Inten -- 0.0000 0.0000 99.9843 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 2 17 0.15 0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 3 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 4 17 -0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 5 35 0.00 0.00 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 6 35 0.00 0.00 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 7 13 0.29 0.00 0.00 0.00 0.00 0.68 -0.48 0.00 0.00 8 13 -0.29 0.00 0.00 0.00 0.00 -0.68 -0.48 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.9087 341.3786 467.6531 Red. masses -- 36.4864 30.2256 30.5961 Frc consts -- 1.3106 2.0754 3.9424 IR Inten -- 0.0000 160.5781 346.1464 Atom AN X Y Z X Y Z X Y Z 1 17 -0.11 -0.34 0.00 0.00 0.00 0.07 0.17 0.29 0.00 2 17 -0.11 0.34 0.00 0.00 0.00 0.07 0.17 -0.29 0.00 3 17 0.11 -0.34 0.00 0.00 0.00 0.07 0.17 -0.29 0.00 4 17 0.11 0.34 0.00 0.00 0.00 0.07 0.17 0.29 0.00 5 35 0.00 0.00 -0.23 0.00 0.00 0.17 0.03 0.00 0.00 6 35 0.00 0.00 0.23 0.00 0.00 0.17 0.03 0.00 0.00 7 13 0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 8 13 -0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 494.2806 609.1692 617.3490 Red. masses -- 30.0697 29.1520 29.0941 Frc consts -- 4.3284 6.3737 6.5331 IR Inten -- 0.0000 0.0000 331.8559 Atom AN X Y Z X Y Z X Y Z 1 17 0.16 0.26 0.00 -0.12 -0.23 0.00 0.12 0.23 0.00 2 17 0.16 -0.26 0.00 0.12 -0.23 0.00 -0.12 0.23 0.00 3 17 -0.16 0.26 0.00 -0.12 0.23 0.00 -0.12 0.23 0.00 4 17 -0.16 -0.26 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 13 0.56 0.00 0.00 0.00 -0.60 0.00 0.00 -0.61 0.00 8 13 -0.56 0.00 0.00 0.00 0.60 0.00 0.00 -0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 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 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.801826033.480556162.16997 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) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29912 0.29287 Zero-point vibrational energy 25412.5 (Joules/Mol) 6.07374 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.12 91.54 123.90 124.96 155.08 (Kelvin) 160.06 180.99 194.24 199.05 234.16 283.67 346.95 355.25 491.17 672.85 711.16 876.46 888.23 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.033438 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383794 Sum of electronic and thermal Enthalpies= -2352.382850 Sum of electronic and thermal Free Energies= -2352.439764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.943 119.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.361 30.981 45.852 Vibration 1 0.593 1.986 7.069 Vibration 2 0.597 1.972 4.341 Vibration 3 0.601 1.959 3.746 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.308 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.009 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.159 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.322 0.744 Vibration 16 0.850 1.263 0.673 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.240214D+16 15.380598 35.415135 Total V=0 0.680258D+20 19.832674 45.666419 Vib (Bot) 0.911676D+01 0.959840 2.210114 Vib (Bot) 1 0.128910D+02 1.110286 2.556528 Vib (Bot) 2 0.324418D+01 0.511106 1.176864 Vib (Bot) 3 0.238917D+01 0.378248 0.870947 Vib (Bot) 4 0.236859D+01 0.374489 0.862293 Vib (Bot) 5 0.190107D+01 0.278999 0.642419 Vib (Bot) 6 0.184058D+01 0.264956 0.610083 Vib (Bot) 7 0.162227D+01 0.210122 0.483824 Vib (Bot) 8 0.150811D+01 0.178433 0.410858 Vib (Bot) 9 0.147040D+01 0.167434 0.385531 Vib (Bot) 10 0.124112D+01 0.093814 0.216014 Vib (Bot) 11 0.101242D+01 0.005361 0.012344 Vib (Bot) 12 0.812697D+00 -0.090071 -0.207397 Vib (Bot) 13 0.791613D+00 -0.101487 -0.233683 Vib (Bot) 14 0.543453D+00 -0.264838 -0.609813 Vib (Bot) 15 0.361395D+00 -0.442018 -1.017785 Vib (Bot) 16 0.334194D+00 -0.476002 -1.096034 Vib (Bot) 17 0.242806D+00 -0.614741 -1.415493 Vib (Bot) 18 0.237547D+00 -0.624250 -1.437388 Vib (V=0) 0.258176D+06 5.411916 12.461398 Vib (V=0) 1 0.134007D+02 1.127127 2.595305 Vib (V=0) 2 0.378249D+01 0.577778 1.330382 Vib (V=0) 3 0.294093D+01 0.468485 1.078726 Vib (V=0) 4 0.292078D+01 0.465499 1.071852 Vib (V=0) 5 0.246573D+01 0.391945 0.902487 Vib (V=0) 6 0.240729D+01 0.381528 0.878501 Vib (V=0) 7 0.219757D+01 0.341943 0.787353 Vib (V=0) 8 0.208884D+01 0.319904 0.736607 Vib (V=0) 9 0.205308D+01 0.312406 0.719342 Vib (V=0) 10 0.183805D+01 0.264357 0.608705 Vib (V=0) 11 0.162916D+01 0.211963 0.488063 Vib (V=0) 12 0.145419D+01 0.162621 0.374448 Vib (V=0) 13 0.143630D+01 0.157244 0.362068 Vib (V=0) 14 0.123847D+01 0.092886 0.213878 Vib (V=0) 15 0.111693D+01 0.048027 0.110586 Vib (V=0) 16 0.110140D+01 0.041946 0.096585 Vib (V=0) 17 0.105584D+01 0.023597 0.054334 Vib (V=0) 18 0.105356D+01 0.022659 0.052175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101646D+07 6.007090 13.831835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000227 -0.000000044 0.000000000 2 17 -0.000000227 0.000000044 0.000000000 3 17 0.000000227 -0.000000044 0.000000000 4 17 0.000000227 0.000000044 0.000000000 5 35 0.000000000 0.000000000 -0.000000847 6 35 0.000000000 0.000000000 0.000000847 7 13 -0.000002028 0.000000000 0.000000000 8 13 0.000002028 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000641 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 --- 0.00042 0.00536 0.01025 0.01520 0.01535 Eigenvalues --- 0.02039 0.02457 0.02871 0.03284 0.04725 Eigenvalues --- 0.06391 0.09885 0.11511 0.15675 0.25881 Eigenvalues --- 0.28499 0.41513 0.42488 Angle between quadratic step and forces= 48.45 degrees. ClnCor: largest displacement from symmetrization is 8.33D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.51D-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 5.20116 0.00000 0.00000 0.00002 0.00002 5.20118 Y1 3.45589 0.00000 0.00000 0.00000 0.00000 3.45589 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 5.20116 0.00000 0.00000 0.00002 0.00002 5.20118 Y2 -3.45589 0.00000 0.00000 0.00000 0.00000 -3.45589 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.20116 0.00000 0.00000 -0.00002 -0.00002 -5.20118 Y3 3.45589 0.00000 0.00000 0.00000 0.00000 3.45589 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.20116 0.00000 0.00000 -0.00002 -0.00002 -5.20118 Y4 -3.45589 0.00000 0.00000 0.00000 0.00000 -3.45589 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 3.37630 0.00000 0.00000 -0.00002 -0.00002 3.37628 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 -3.37630 0.00000 0.00000 0.00002 0.00002 -3.37628 X7 -3.27563 0.00000 0.00000 -0.00004 -0.00004 -3.27567 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.27563 0.00000 0.00000 0.00004 0.00004 3.27567 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-8.261516D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|Gen|Al2Br2Cl4|SO1612|12-Dec -2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultr afine pseudo=read||SO optmisation 3 P2 freq calc||0,1|Cl,2.752333,1.82 8778,0.|Cl,2.752333,-1.828778,0.|Cl,-2.752333,1.828778,0.|Cl,-2.752333 ,-1.828778,0.|Br,0.,0.,1.786662|Br,0.,0.,-1.786662|Al,-1.733391,0.,0.| Al,1.733391,0.,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.406325 5|RMSD=7.601e-009|RMSF=6.413e-007|ZeroPoint=0.0096791|Thermal=0.022531 8|Dipole=0.,0.,0.|DipoleDeriv=-0.631181,-0.2486994,0.,-0.3668702,-0.80 57662,0.,0.,0.,-0.326947,-0.631181,0.2486994,0.,0.3668702,-0.8057662,0 .,0.,0.,-0.326947,-0.631181,0.2486994,0.,0.3668702,-0.8057662,0.,0.,0. ,-0.326947,-0.631181,-0.2486994,0.,-0.3668702,-0.8057662,0.,0.,0.,-0.3 26947,-1.0006366,0.,0.,0.,-0.2780353,0.,0.,0.,-0.7369243,-1.0006366,0. ,0.,0.,-0.2780353,0.,0.,0.,-0.7369243,2.2629987,0.,0.,0.,1.8895676,0., 0.,0.,1.3908184,2.2629987,0.,0.,0.,1.8895676,0.,0.,0.,1.3908184|Polar= 125.3242126,0.,105.3797545,0.,0.,90.4276417|PG=D02H [C2(Al1.Al1),C2"(B r1.Br1),SG"(Cl4)]|NImag=0||0.04938511,0.06951782,0.13423894,0.,0.,0.00 799493,0.00236516,-0.00213317,0.,0.04938511,0.00213317,-0.00770752,0., -0.06951782,0.13423894,0.,0.,0.00276968,0.,0.,0.00799493,-0.00067816,- 0.00056504,0.,-0.00064630,0.00056344,0.,0.04938511,0.00056504,0.000987 54,0.,0.00056344,-0.00014605,0.,-0.06951782,0.13423894,0.,0.,0.0006250 8,0.,0.,0.00075701,0.,0.,0.00799493,-0.00064630,-0.00056344,0.,-0.0006 7816,0.00056504,0.,0.00236516,0.00213317,0.,0.04938511,-0.00056344,-0. 00014605,0.,-0.00056504,0.00098754,0.,-0.00213317,-0.00770752,0.,0.069 51782,0.13423894,0.,0.,0.00075701,0.,0.,0.00062508,0.,0.,0.00276968,0. ,0.,0.00799493,-0.00429872,-0.00348488,0.00510117,-0.00429872,0.003484 88,0.00510117,-0.00429872,0.00348488,-0.00510117,-0.00429872,-0.003484 88,-0.00510117,0.05672564,-0.00372110,-0.00032982,0.00260357,0.0037211 0,-0.00032982,-0.00260357,0.00372110,-0.00032982,0.00260357,-0.0037211 0,-0.00032982,-0.00260357,0.,0.01362650,0.00225270,0.00068189,0.000748 64,0.00225270,-0.00068189,0.00074864,-0.00225270,0.00068189,0.00074864 ,-0.00225270,-0.00068189,0.00074864,0.,0.,0.08438511,-0.00429872,-0.00 348488,-0.00510117,-0.00429872,0.00348488,-0.00510117,-0.00429872,0.00 348488,0.00510117,-0.00429872,-0.00348488,0.00510117,0.00648720,0.,0., 0.05672564,-0.00372110,-0.00032982,-0.00260357,0.00372110,-0.00032982, 0.00260357,0.00372110,-0.00032982,-0.00260357,-0.00372110,-0.00032982, 0.00260357,0.,0.00296826,0.,0.,0.01362650,-0.00225270,-0.00068189,0.00 074864,-0.00225270,0.00068189,0.00074864,0.00225270,-0.00068189,0.0007 4864,0.00225270,0.00068189,0.00074864,0.,0.,-0.01641899,0.,0.,0.084385 11,0.00273963,0.00222064,0.,0.00273963,-0.00222064,0.,-0.04456800,0.06 150706,0.,-0.04456800,-0.06150706,0.,-0.02300898,0.,-0.01896332,-0.023 00898,0.,0.01896332,0.14515983,-0.00000182,-0.00135962,0.,0.00000182,- 0.00135962,0.,0.06420857,-0.12535364,0.,-0.06420857,-0.12535364,0.,0., -0.00763774,0.,0.,-0.00763774,0.,0.,0.26350607,0.,0.,-0.00463184,0.,0. ,-0.00463184,0.,0.,-0.00901215,0.,0.,-0.00901215,-0.00969411,0.,-0.035 48034,0.00969411,0.,-0.03548034,0.,0.,0.06606761,-0.04456800,-0.061507 06,0.,-0.04456800,0.06150706,0.,0.00273963,-0.00222064,0.,0.00273963,0 .00222064,0.,-0.02300898,0.,0.01896332,-0.02300898,0.,-0.01896332,-0.0 1548512,0.,0.,0.14515983,-0.06420857,-0.12535364,0.,0.06420857,-0.1253 5364,0.,0.00000182,-0.00135962,0.,-0.00000182,-0.00135962,0.,0.,-0.007 63774,0.,0.,-0.00763774,0.,0.,0.00519595,0.,0.,0.26350607,0.,0.,-0.009 01215,0.,0.,-0.00901215,0.,0.,-0.00463184,0.,0.,-0.00463184,0.00969411 ,0.,-0.03548034,-0.00969411,0.,-0.03548034,0.,0.,0.03218106,0.,0.,0.06 606761||0.00000023,0.00000004,0.,0.00000023,-0.00000004,0.,-0.00000023 ,0.00000004,0.,-0.00000023,-0.00000004,0.,0.,0.,0.00000085,0.,0.,-0.00 000085,0.00000203,0.,0.,-0.00000203,0.,0.|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 18:38:39 2014.