Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102470/Gau-27761.inp" -scrdir="/home/scan-user-1/run/102470/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27762. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8301177.cx1b/rwf ---------------------------------------------------------------------- # 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; ---------------------------- Al2Cl4Br2 Isomer 1 Frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73261 -0.00012 Al 0. 1.73261 -0.00012 Br 1.78737 0. 0.00043 Br -1.78737 0. 0.00043 Cl 0. -2.7518 1.82853 Cl 0. 2.7518 1.82853 Cl 0. -2.75084 -1.82932 Cl 0. 2.75084 -1.82932 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 -1.732606 -0.000122 2 13 0 0.000000 1.732606 -0.000122 3 35 0 1.787372 0.000000 0.000427 4 35 0 -1.787372 0.000000 0.000427 5 17 0 0.000000 -2.751799 1.828530 6 17 0 0.000000 2.751799 1.828530 7 17 0 0.000000 -2.750839 -1.829315 8 17 0 0.000000 2.750839 -1.829315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465212 0.000000 3 Br 2.489302 2.489302 0.000000 4 Br 2.489302 2.489302 3.574744 0.000000 5 Cl 2.093495 4.842918 3.756202 3.756202 0.000000 6 Cl 4.842918 2.093495 3.756202 3.756202 5.503598 7 Cl 2.093501 4.842234 3.756297 3.756297 3.657845 8 Cl 4.842234 2.093501 3.756297 3.756297 6.607485 6 7 8 6 Cl 0.000000 7 Cl 6.607485 0.000000 8 Cl 3.657845 5.501678 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.732606 0.000122 2 13 0 0.000000 -1.732606 0.000122 3 35 0 1.787372 0.000000 -0.000427 4 35 0 -1.787372 0.000000 -0.000427 5 17 0 0.000000 2.751799 -1.828530 6 17 0 0.000000 -2.751799 -1.828530 7 17 0 0.000000 2.750839 1.829315 8 17 0 0.000000 -2.750839 1.829315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198742 0.2992722 0.2929637 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1159000000D+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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1026730119 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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) = -2352.40632533 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 4 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=37754694. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 9.51D+01 3.63D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+01 8.37D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.05D-01 1.70D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 2.16D-02 3.16D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.46D-04 3.42D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.97D-07 1.81D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.36D-10 5.81D-06. 4 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.49D-12 2.95D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 4.26D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 105 with 15 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 (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53734-101.53733-101.53732-101.53732 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22605 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22586 -7.22585 Alpha occ. eigenvalues -- -7.22584 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84200 -0.83146 -0.83133 -0.83025 Alpha occ. eigenvalues -- -0.82365 -0.49391 -0.48457 -0.43060 -0.42574 Alpha occ. eigenvalues -- -0.41812 -0.40558 -0.40311 -0.38063 -0.37065 Alpha occ. eigenvalues -- -0.36916 -0.35833 -0.35662 -0.35470 -0.34941 Alpha occ. eigenvalues -- -0.34688 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06249 -0.03010 0.01476 0.01649 Alpha virt. eigenvalues -- 0.02761 0.02914 0.04723 0.08948 0.11969 Alpha virt. eigenvalues -- 0.13536 0.14953 0.16250 0.17928 0.18187 Alpha virt. eigenvalues -- 0.21446 0.32003 0.32841 0.32973 0.33798 Alpha virt. eigenvalues -- 0.34029 0.34117 0.34781 0.41267 0.43193 Alpha virt. eigenvalues -- 0.43430 0.43573 0.45070 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48470 0.50131 0.50692 0.53933 0.55145 Alpha virt. eigenvalues -- 0.55994 0.57300 0.59710 0.60595 0.61067 Alpha virt. eigenvalues -- 0.61894 0.62559 0.62889 0.64003 0.67430 Alpha virt. eigenvalues -- 0.68150 0.68428 0.79572 0.84947 0.85004 Alpha virt. eigenvalues -- 0.85080 0.85222 0.85304 0.85406 0.85561 Alpha virt. eigenvalues -- 0.86539 0.89331 0.90282 0.91713 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98983 1.01981 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27162 1.27695 19.05673 19.81283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303739 -0.037023 0.213352 0.213352 0.412316 -0.004225 2 Al -0.037023 11.303739 0.213352 0.213352 -0.004225 0.412316 3 Br 0.213352 0.213352 6.815500 -0.047166 -0.017836 -0.017836 4 Br 0.213352 0.213352 -0.047166 6.815500 -0.017836 -0.017836 5 Cl 0.412316 -0.004225 -0.017836 -0.017836 16.828181 0.000048 6 Cl -0.004225 0.412316 -0.017836 -0.017836 0.000048 16.828181 7 Cl 0.412307 -0.004226 -0.017833 -0.017833 -0.017291 -0.000001 8 Cl -0.004226 0.412307 -0.017833 -0.017833 -0.000001 -0.017291 7 8 1 Al 0.412307 -0.004226 2 Al -0.004226 0.412307 3 Br -0.017833 -0.017833 4 Br -0.017833 -0.017833 5 Cl -0.017291 -0.000001 6 Cl -0.000001 -0.017291 7 Cl 16.828183 0.000048 8 Cl 0.000048 16.828183 Mulliken charges: 1 1 Al 0.490408 2 Al 0.490408 3 Br -0.123699 4 Br -0.123699 5 Cl -0.183356 6 Cl -0.183356 7 Cl -0.183353 8 Cl -0.183353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490408 2 Al 0.490408 3 Br -0.123699 4 Br -0.123699 5 Cl -0.183356 6 Cl -0.183356 7 Cl -0.183353 8 Cl -0.183353 APT charges: 1 1 Al 1.847621 2 Al 1.847621 3 Br -0.671722 4 Br -0.671722 5 Cl -0.587957 6 Cl -0.587957 7 Cl -0.587941 8 Cl -0.587941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847621 2 Al 1.847621 3 Br -0.671722 4 Br -0.671722 5 Cl -0.587957 6 Cl -0.587957 7 Cl -0.587941 8 Cl -0.587941 Electronic spatial extent (au): = 3337.2511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1784 YY= -115.7077 ZZ= -114.1727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1745 YY= -4.3548 ZZ= -2.8198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0355 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0101 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0051 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9473 YYYY= -2989.1655 ZZZZ= -1155.1303 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.0856 XXZZ= -317.5748 YYZZ= -709.8797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.501026730119D+02 E-N=-7.084880703794D+03 KE= 2.329846244514D+03 Symmetry A1 KE= 1.052668668650D+03 Symmetry A2 KE= 1.121265347647D+02 Symmetry B1 KE= 1.143785275973D+02 Symmetry B2 KE= 1.050672513502D+03 Exact polarizability: 90.466 0.000 125.282 0.000 0.000 105.385 Approx polarizability: 133.401 0.000 155.048 0.000 0.000 148.823 4 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 --- -0.8120 -0.0022 -0.0018 -0.0010 0.3101 2.3644 Low frequencies --- 16.0437 63.6840 86.1925 Diagonal vibrational polarizability: 47.6023114 102.6156841 67.9601737 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A2 B1 Frequencies -- 16.0437 63.6840 86.1925 Red. masses -- 41.0408 34.9689 47.7738 Frc consts -- 0.0062 0.0836 0.2091 IR Inten -- 0.3314 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 4 35 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 5 17 0.00 -0.37 -0.27 0.50 0.00 0.00 -0.42 0.00 0.00 6 17 0.00 0.37 -0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 7 17 0.00 0.37 -0.27 -0.50 0.00 0.00 0.42 0.00 0.00 8 17 0.00 -0.37 -0.27 0.50 0.00 0.00 0.42 0.00 0.00 4 5 6 A1 B1 B2 Frequencies -- 86.8161 107.8342 111.2367 Red. masses -- 36.1792 44.4472 32.7395 Frc consts -- 0.1607 0.3045 0.2387 IR Inten -- 0.0000 4.5443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.20 0.00 0.14 0.00 0.00 0.00 0.00 -0.37 2 13 0.00 -0.20 0.00 0.14 0.00 0.00 0.00 0.00 0.37 3 35 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 4 35 0.15 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.45 0.13 -0.43 0.00 0.00 0.00 0.39 -0.17 6 17 0.00 -0.45 0.13 -0.43 0.00 0.00 0.00 0.39 0.17 7 17 0.00 0.45 -0.13 -0.43 0.00 0.00 0.00 -0.39 -0.17 8 17 0.00 -0.45 -0.13 -0.43 0.00 0.00 0.00 -0.39 0.17 7 8 9 B2 A2 A1 Frequencies -- 125.7792 135.0160 138.3851 Red. masses -- 40.9023 47.2072 39.3055 Frc consts -- 0.3813 0.5070 0.4435 IR Inten -- 8.1128 0.0000 7.0282 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.14 0.00 -0.29 0.00 0.00 0.00 0.00 0.34 2 13 0.00 0.14 0.00 0.29 0.00 0.00 0.00 0.00 0.34 3 35 0.00 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 4 35 0.00 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 5 17 0.00 -0.35 -0.28 0.36 0.00 0.00 0.00 -0.36 0.17 6 17 0.00 -0.35 0.28 -0.36 0.00 0.00 0.00 0.36 0.17 7 17 0.00 -0.35 0.28 0.36 0.00 0.00 0.00 0.36 0.17 8 17 0.00 -0.35 -0.28 -0.36 0.00 0.00 0.00 -0.36 0.17 10 11 12 A1 A2 B2 Frequencies -- 162.6930 197.2080 241.1316 Red. masses -- 53.7159 30.8541 36.9717 Frc consts -- 0.8377 0.7070 1.2666 IR Inten -- 0.0000 0.0000 99.9155 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.29 0.00 0.68 0.00 0.00 0.00 0.48 0.00 2 13 0.00 0.29 0.00 -0.68 0.00 0.00 0.00 0.48 0.00 3 35 0.48 0.00 0.00 0.00 0.19 0.00 0.00 -0.25 0.00 4 35 -0.48 0.00 0.00 0.00 -0.19 0.00 0.00 -0.25 0.00 5 17 0.00 0.15 0.27 -0.02 0.00 0.00 0.00 0.10 -0.31 6 17 0.00 -0.15 0.27 0.02 0.00 0.00 0.00 0.10 0.31 7 17 0.00 0.15 -0.27 -0.02 0.00 0.00 0.00 0.10 0.31 8 17 0.00 -0.15 -0.27 0.02 0.00 0.00 0.00 0.10 -0.31 13 14 15 A1 B1 B2 Frequencies -- 246.9210 341.4408 467.5933 Red. masses -- 36.4769 30.2264 30.5969 Frc consts -- 1.3103 2.0762 3.9415 IR Inten -- 0.0000 160.6577 345.8748 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 2 13 0.00 0.45 0.00 0.68 0.00 0.00 0.00 0.53 0.00 3 35 -0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 4 35 0.23 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.00 5 17 0.00 -0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 0.29 6 17 0.00 0.11 0.34 -0.07 0.00 0.00 0.00 -0.17 -0.29 7 17 0.00 -0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 -0.29 8 17 0.00 0.11 -0.34 -0.07 0.00 0.00 0.00 -0.17 0.29 16 17 18 A1 B2 A1 Frequencies -- 494.2405 609.1632 617.3581 Red. masses -- 30.0696 29.1520 29.0939 Frc consts -- 4.3277 6.3736 6.5332 IR Inten -- 0.0000 0.0000 331.8721 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 2 13 0.00 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 3 35 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 17 0.00 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 6 17 0.00 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 7 17 0.00 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 8 17 0.00 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 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 -- 3471.496306030.432956160.28847 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02495 0.01436 0.01406 Rotational constants (GHZ): 0.51987 0.29927 0.29296 Zero-point vibrational energy 25413.1 (Joules/Mol) 6.07387 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.08 91.63 124.01 124.91 155.15 (Kelvin) 160.04 180.97 194.26 199.11 234.08 283.74 346.93 355.26 491.26 672.76 711.10 876.45 888.24 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= -0.034093 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383794 Sum of electronic and thermal Enthalpies= -2352.382849 Sum of electronic and thermal Free Energies= -2352.440418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.943 121.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.361 30.981 45.852 Vibration 1 0.593 1.986 7.072 Vibration 2 0.597 1.972 4.340 Vibration 3 0.601 1.959 3.745 Vibration 4 0.601 1.958 3.731 Vibration 5 0.606 1.943 3.308 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.010 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.159 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.752 Vibration 14 0.721 1.593 1.205 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 0.480294D+16 15.681507 36.108005 Total V=0 0.136045D+21 20.133683 46.359517 Vib (Bot) 0.911570D+01 0.959790 2.209998 Vib (Bot) 1 0.129130D+02 1.111028 2.558236 Vib (Bot) 2 0.324119D+01 0.510704 1.175939 Vib (Bot) 3 0.238697D+01 0.377847 0.870024 Vib (Bot) 4 0.236957D+01 0.374670 0.862710 Vib (Bot) 5 0.190019D+01 0.278796 0.641952 Vib (Bot) 6 0.184074D+01 0.264992 0.610167 Vib (Bot) 7 0.162251D+01 0.210187 0.483973 Vib (Bot) 8 0.150800D+01 0.178402 0.410786 Vib (Bot) 9 0.146998D+01 0.167312 0.385251 Vib (Bot) 10 0.124158D+01 0.093976 0.216387 Vib (Bot) 11 0.101216D+01 0.005251 0.012091 Vib (Bot) 12 0.812749D+00 -0.090043 -0.207332 Vib (Bot) 13 0.791569D+00 -0.101511 -0.233738 Vib (Bot) 14 0.543332D+00 -0.264935 -0.610034 Vib (Bot) 15 0.361459D+00 -0.441941 -1.017607 Vib (Bot) 16 0.334233D+00 -0.475951 -1.095918 Vib (Bot) 17 0.242810D+00 -0.614734 -1.415476 Vib (Bot) 18 0.237542D+00 -0.624260 -1.437412 Vib (V=0) 0.258205D+06 5.411965 12.461511 Vib (V=0) 1 0.134227D+02 1.127840 2.596947 Vib (V=0) 2 0.377952D+01 0.577437 1.329598 Vib (V=0) 3 0.293877D+01 0.468166 1.077992 Vib (V=0) 4 0.292175D+01 0.465643 1.072183 Vib (V=0) 5 0.246487D+01 0.391794 0.902139 Vib (V=0) 6 0.240744D+01 0.381555 0.878563 Vib (V=0) 7 0.219780D+01 0.341989 0.787458 Vib (V=0) 8 0.208873D+01 0.319883 0.736557 Vib (V=0) 9 0.205269D+01 0.312324 0.719152 Vib (V=0) 10 0.183848D+01 0.264459 0.608939 Vib (V=0) 11 0.162893D+01 0.211902 0.487921 Vib (V=0) 12 0.145423D+01 0.162634 0.374479 Vib (V=0) 13 0.143626D+01 0.157233 0.362042 Vib (V=0) 14 0.123838D+01 0.092855 0.213807 Vib (V=0) 15 0.111697D+01 0.048042 0.110620 Vib (V=0) 16 0.110142D+01 0.041955 0.096604 Vib (V=0) 17 0.105584D+01 0.023598 0.054335 Vib (V=0) 18 0.105356D+01 0.022658 0.052173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203259D+07 6.308050 14.524821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000042986 0.000002754 2 13 0.000000000 0.000042986 0.000002754 3 35 -0.000063249 0.000000000 -0.000004396 4 35 0.000063249 0.000000000 -0.000004396 5 17 0.000000000 -0.000008203 -0.000003402 6 17 0.000000000 0.000008203 -0.000003402 7 17 0.000000000 -0.000004838 0.000005044 8 17 0.000000000 0.000004838 0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063249 RMS 0.000022366 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 0.00537 0.01025 0.01524 0.01534 Eigenvalues --- 0.02041 0.02457 0.02871 0.03286 0.04724 Eigenvalues --- 0.06394 0.09883 0.11506 0.15682 0.25875 Eigenvalues --- 0.28494 0.41513 0.42489 Angle between quadratic step and forces= 53.00 degrees. ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.17D-19 for atom 4. TrRot= 0.000000 0.000000 0.000106 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 -3.27415 -0.00004 0.00000 -0.00152 -0.00152 -3.27567 Z1 -0.00023 0.00000 0.00000 -0.00010 0.00000 -0.00023 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.27415 0.00004 0.00000 0.00152 0.00152 3.27567 Z2 -0.00023 0.00000 0.00000 -0.00010 0.00000 -0.00023 X3 3.37764 -0.00006 0.00000 -0.00137 -0.00137 3.37628 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00081 0.00000 0.00000 -0.00114 -0.00104 -0.00023 X4 -3.37764 0.00006 0.00000 0.00137 0.00137 -3.37628 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00081 0.00000 0.00000 -0.00114 -0.00104 -0.00023 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -5.20015 -0.00001 0.00000 -0.00103 -0.00103 -5.20118 Z5 3.45542 0.00000 0.00000 0.00014 0.00025 3.45567 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 5.20015 0.00001 0.00000 0.00103 0.00103 5.20118 Z6 3.45542 0.00000 0.00000 0.00014 0.00025 3.45567 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.19833 0.00000 0.00000 -0.00286 -0.00286 -5.20119 Z7 -3.45690 0.00001 0.00000 0.00068 0.00079 -3.45612 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.19833 0.00000 0.00000 0.00286 0.00286 5.20119 Z8 -3.45690 0.00001 0.00000 0.00068 0.00079 -3.45612 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002855 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-1.817692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-4\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\18-Nov-2014 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\Al2Cl4Br2 Isomer 1 Frequency\\0,1\Al,0.,-1.732606,-0.000 122\Al,0.,1.732606,-0.000122\Br,1.787372,0.,0.000427\Br,-1.787372,0.,0 .000427\Cl,0.,-2.751799,1.82853\Cl,0.,2.751799,1.82853\Cl,0.,-2.750839 ,-1.829315\Cl,0.,2.750839,-1.829315\\Version=ES64L-G09RevD.01\State=1- A1\HF=-2352.4063253\RMSD=7.600e-09\RMSF=2.237e-05\ZeroPoint=0.0096793\ Thermal=0.0225318\Dipole=0.,0.,0.0001685\DipoleDeriv=1.3911622,0.,0.,0 .,2.2621079,0.0000104,0.,0.000117,1.8895917,1.3911622,0.,0.,0.,2.26210 79,-0.0000103,0.,-0.000117,1.8895917,-0.7372561,0.,-0.0001152,0.,-0.99 99449,0.,-0.0001487,0.,-0.277966,-0.7372561,0.,0.0001152,0.,-0.9999449 ,0.,0.0001487,0.,-0.277966,-0.3269512,0.,0.,0.,-0.6312405,0.2487215,0. ,0.3669287,-0.8056786,-0.3269512,0.,0.,0.,-0.6312405,-0.2487215,0.,-0. 3669287,-0.8056786,-0.3269549,0.,0.,0.,-0.6309225,-0.2485776,0.,-0.366 8273,-0.8059472,-0.3269549,0.,0.,0.,-0.6309225,0.2485776,0.,0.3668273, -0.8059472\Polar=90.4656174,0.,125.2816223,0.,0.,105.3847494\PG=C02V [ SGV(Al2Cl4),SGV'(Br2)]\NImag=0\\0.06609102,0.,0.14512717,0.,-0.0000340 8,0.26351338,0.03219121,0.,0.,0.06609102,0.,-0.01550175,-0.00000287,0. ,0.14512717,0.,0.00000287,0.00520872,0.,0.00003408,0.26351338,-0.03549 652,-0.01896207,-0.00000826,-0.03549653,0.01896207,-0.00000826,0.08436 296,-0.00970260,-0.02300077,-0.00000426,0.00970260,-0.02300077,0.00000 426,0.,0.05672373,-0.00000890,-0.00000553,-0.00764018,-0.00000890,0.00 000553,-0.00764018,0.00001947,0.,0.01364766,-0.03549653,0.01896207,0.0 0000826,-0.03549652,-0.01896207,0.00000826,-0.01635195,0.,0.00000072,0 .08436296,0.00970260,-0.02300077,-0.00000426,-0.00970260,-0.02300077,0 .00000426,0.,0.00647318,0.,0.,0.05672373,0.00000890,-0.00000553,-0.007 64018,0.00000890,0.00000553,-0.00764018,-0.00000072,0.,0.00295999,-0.0 0001947,0.,0.01364766,-0.00901082,0.,0.,-0.00463421,0.,0.,0.00074577,- 0.00510497,0.00260648,0.00074577,0.00510497,-0.00260648,0.00800263,0., -0.04458447,0.06421541,0.,0.00273953,-0.00000006,-0.00225774,-0.004301 28,0.00372370,0.00225774,-0.00430128,0.00372370,0.,0.04940659,0.,0.061 51501,-0.12532842,0.,-0.00221985,-0.00135939,0.00068430,0.00348621,-0. 00033046,-0.00068430,0.00348621,-0.00033046,0.,-0.06953133,0.13420869, -0.00463421,0.,0.,-0.00901082,0.,0.,0.00074577,0.00510497,0.00260648,0 .00074577,-0.00510497,-0.00260648,0.00062558,0.,0.,0.00800263,0.,0.002 73953,0.00000006,0.,-0.04458447,-0.06421541,0.00225774,-0.00430128,-0. 00372370,-0.00225774,-0.00430128,-0.00372370,0.,-0.00067840,0.00056506 ,0.,0.04940659,0.,0.00221985,-0.00135939,0.,-0.06151501,-0.12532842,0. 00068430,-0.00348621,-0.00033046,-0.00068430,-0.00348621,-0.00033046,0 .,-0.00056506,0.00098778,0.,0.06953133,0.13420869,-0.00901094,0.,0.,-0 .00463321,0.,0.,0.00074525,-0.00510296,-0.00260767,0.00074525,0.005102 96,0.00260767,0.00276782,0.,0.,0.00075748,0.,0.,0.00800301,0.,-0.04451 762,-0.06417082,0.,0.00273869,-0.00000082,-0.00225747,-0.00429641,-0.0 0372477,0.00225747,-0.00429641,-0.00372477,0.,0.00236505,0.00213554,0. ,-0.00064573,-0.00056315,0.,0.04933040,0.,-0.06147045,-0.12539158,0.,0 .00222213,-0.00136234,-0.00068541,-0.00348826,-0.00033319,0.00068541,- 0.00348825,-0.00033319,0.,-0.00213024,-0.00770173,0.,-0.00056388,-0.00 014602,0.,0.06948388,0.13427893,-0.00463321,0.,0.,-0.00901094,0.,0.,0. 00074525,0.00510296,-0.00260767,0.00074525,-0.00510296,0.00260767,0.00 075748,0.,0.,0.00276782,0.,0.,0.00062533,0.,0.,0.00800301,0.,0.0027386 9,0.00000082,0.,-0.04451762,0.06417082,0.00225747,-0.00429641,0.003724 77,-0.00225747,-0.00429641,0.00372477,0.,-0.00064573,0.00056315,0.,0.0 0236505,-0.00213554,0.,-0.00067797,-0.00056492,0.,0.04933040,0.,-0.002 22213,-0.00136234,0.,0.06147045,-0.12539158,-0.00068541,0.00348825,-0. 00033319,0.00068541,0.00348826,-0.00033319,0.,0.00056388,-0.00014602,0 .,0.00213024,-0.00770173,0.,0.00056492,0.00098911,0.,-0.06948388,0.134 27893\\0.,0.00004299,-0.00000275,0.,-0.00004299,-0.00000275,0.00006325 ,0.,0.00000440,-0.00006325,0.,0.00000440,0.,0.00000820,0.00000340,0.,- 0.00000820,0.00000340,0.,0.00000484,-0.00000504,0.,-0.00000484,-0.0000 0504\\\@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 2 minutes 16.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 16:47:34 2014.