Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103544/Gau-3804.inp" -scrdir="/home/scan-user-1/run/103544/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3805. 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 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8439156.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 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 frequency1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62295 0.4611 Al 0. -1.62295 0.4611 Cl 1.62742 0. 0.45383 Cl -1.62742 0. 0.45383 Cl 0. -2.62234 2.30102 Cl 0. 2.62234 2.30102 Br 0. -2.75944 -1.50933 Br 0. 2.75944 -1.50933 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 1.622946 0.461099 2 13 0 0.000000 -1.622946 0.461099 3 17 0 1.627423 0.000000 0.453830 4 17 0 -1.627423 0.000000 0.453830 5 17 0 0.000000 -2.622339 2.301018 6 17 0 0.000000 2.622339 2.301018 7 35 0 0.000000 -2.759437 -1.509334 8 35 0 0.000000 2.759437 -1.509334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245892 0.000000 3 Cl 2.298372 2.298372 0.000000 4 Cl 2.298372 2.298372 3.254846 0.000000 5 Cl 4.626851 2.093821 3.596842 3.596842 0.000000 6 Cl 2.093821 4.626851 3.596842 3.596842 5.244678 7 Br 4.804986 2.274691 3.757261 3.757261 3.812818 8 Br 2.274691 4.804986 3.757261 3.757261 6.594111 6 7 8 6 Cl 0.000000 7 Br 6.594111 0.000000 8 Br 3.812818 5.518874 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.622946 0.461099 2 13 0 0.000000 -1.622946 0.461099 3 17 0 1.627423 0.000000 0.453830 4 17 0 -1.627423 0.000000 0.453830 5 17 0 0.000000 -2.622339 2.301018 6 17 0 0.000000 2.622339 2.301018 7 35 0 0.000000 -2.759437 -1.509334 8 35 0 0.000000 2.759437 -1.509334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377767 0.2514135 0.1959254 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 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 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 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8172691581 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= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627844 A.U. after 11 cycles NFock= 11 Conv=0.71D-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= 702 LenP2D= 4230. 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=37666744. 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= 1.07D+02 4.49D+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= 1.06D+01 8.48D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.67D-01 1.26D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.88D-02 2.72D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.98D-05 1.87D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.94D-07 1.26D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 6.38D-10 5.80D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.67D-12 2.35D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.61D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53729-101.53728 -56.16350 Alpha occ. eigenvalues -- -56.16349 -9.52753 -9.52747 -9.47105 -9.47102 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23066 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25134 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.83724 -0.83568 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51119 -0.50841 -0.46387 -0.43575 Alpha occ. eigenvalues -- -0.42583 -0.41234 -0.41201 -0.40139 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35488 -0.35260 -0.35067 -0.34943 Alpha occ. eigenvalues -- -0.32291 -0.32276 -0.31971 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04774 -0.03208 0.01407 0.01943 Alpha virt. eigenvalues -- 0.02802 0.03029 0.05137 0.08360 0.11548 Alpha virt. eigenvalues -- 0.13387 0.14620 0.14931 0.17127 0.18202 Alpha virt. eigenvalues -- 0.19684 0.27901 0.32837 0.33002 0.33488 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37530 0.37708 0.37833 Alpha virt. eigenvalues -- 0.40936 0.43206 0.43773 0.47856 0.47933 Alpha virt. eigenvalues -- 0.50571 0.51291 0.52092 0.53699 0.54156 Alpha virt. eigenvalues -- 0.54392 0.55274 0.55295 0.58693 0.61774 Alpha virt. eigenvalues -- 0.61980 0.63121 0.64134 0.65058 0.65088 Alpha virt. eigenvalues -- 0.66693 0.69197 0.74001 0.79894 0.80708 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84526 0.85539 0.85672 Alpha virt. eigenvalues -- 0.85760 0.86038 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97360 0.97531 1.05753 1.06500 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25499 1.25840 19.16020 19.51575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289846 -0.043680 0.199004 0.199004 -0.004516 0.420038 2 Al -0.043680 11.289846 0.199004 0.199004 0.420038 -0.004516 3 Cl 0.199004 0.199004 16.884402 -0.050030 -0.018396 -0.018396 4 Cl 0.199004 0.199004 -0.050030 16.884402 -0.018396 -0.018396 5 Cl -0.004516 0.420038 -0.018396 -0.018396 16.823491 0.000022 6 Cl 0.420038 -0.004516 -0.018396 -0.018396 0.000022 16.823491 7 Br -0.002299 0.449308 -0.018090 -0.018090 -0.017273 -0.000003 8 Br 0.449308 -0.002299 -0.018090 -0.018090 -0.000003 -0.017273 7 8 1 Al -0.002299 0.449308 2 Al 0.449308 -0.002299 3 Cl -0.018090 -0.018090 4 Cl -0.018090 -0.018090 5 Cl -0.017273 -0.000003 6 Cl -0.000003 -0.017273 7 Br 6.755361 0.000004 8 Br 0.000004 6.755361 Mulliken charges: 1 1 Al 0.493294 2 Al 0.493294 3 Cl -0.159408 4 Cl -0.159408 5 Cl -0.184968 6 Cl -0.184968 7 Br -0.148918 8 Br -0.148918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493294 2 Al 0.493294 3 Cl -0.159408 4 Cl -0.159408 5 Cl -0.184968 6 Cl -0.184968 7 Br -0.148918 8 Br -0.148918 APT charges: 1 1 Al 1.822806 2 Al 1.822806 3 Cl -0.722369 4 Cl -0.722369 5 Cl -0.584100 6 Cl -0.584100 7 Br -0.516336 8 Br -0.516336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822806 2 Al 1.822806 3 Cl -0.722369 4 Cl -0.722369 5 Cl -0.584100 6 Cl -0.584100 7 Br -0.516336 8 Br -0.516336 Electronic spatial extent (au): = 2831.7781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1754 Tot= 0.1754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9111 YY= -116.8592 ZZ= -114.5047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5139 YY= -5.4342 ZZ= -3.0797 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1375 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7406 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8561 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4691 YYYY= -3097.4312 ZZZZ= -1428.0598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.7632 XXZZ= -330.5252 YYZZ= -767.7682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258172691581D+02 E-N=-7.235060087223D+03 KE= 2.329922245431D+03 Symmetry A1 KE= 1.052370654706D+03 Symmetry A2 KE= 1.119185187964D+02 Symmetry B1 KE= 4.820986218235D+02 Symmetry B2 KE= 6.835344501048D+02 Exact polarizability: 78.151 0.000 117.657 0.000 0.000 118.585 Approx polarizability: 111.026 0.000 143.290 0.000 0.000 171.620 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -1.3642 -0.7174 0.0009 0.0017 0.0023 2.2122 Low frequencies --- 17.4868 51.1472 78.5167 Diagonal vibrational polarizability: 41.0532397 98.7237561 71.3009339 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 A1 Frequencies -- 17.4868 51.1472 78.5167 Red. masses -- 51.7129 43.3409 42.3571 Frc consts -- 0.0093 0.0668 0.1539 IR Inten -- 0.4259 0.0000 0.0213 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 0.03 2 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.13 0.03 3 17 0.00 0.00 0.39 0.00 0.12 0.00 0.08 0.00 -0.15 4 17 0.00 0.00 0.39 0.00 -0.12 0.00 -0.08 0.00 -0.15 5 17 0.00 -0.37 -0.12 0.61 0.00 0.00 0.00 0.55 0.25 6 17 0.00 0.37 -0.12 -0.61 0.00 0.00 0.00 -0.55 0.25 7 35 0.00 0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 -0.06 8 35 0.00 -0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 -0.06 4 5 6 B2 B1 B2 Frequencies -- 98.7750 103.0815 120.5607 Red. masses -- 41.9914 37.9235 38.6464 Frc consts -- 0.2414 0.2374 0.3310 IR Inten -- 0.1875 2.6242 12.9014 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.36 0.24 0.00 0.00 0.00 0.28 0.01 2 13 0.00 0.15 -0.36 0.24 0.00 0.00 0.00 0.28 -0.01 3 17 0.00 0.17 0.00 0.31 0.00 0.55 0.00 0.29 0.00 4 17 0.00 0.17 0.00 0.31 0.00 -0.55 0.00 0.29 0.00 5 17 0.00 0.38 -0.25 -0.02 0.00 0.00 0.00 -0.37 -0.38 6 17 0.00 0.38 0.25 -0.02 0.00 0.00 0.00 -0.37 0.38 7 35 0.00 -0.30 -0.14 -0.21 0.00 0.00 0.00 -0.06 0.23 8 35 0.00 -0.30 0.14 -0.21 0.00 0.00 0.00 -0.06 -0.23 7 8 9 B1 A2 A1 Frequencies -- 122.7116 156.6982 158.2624 Red. masses -- 34.1966 31.3224 41.2176 Frc consts -- 0.3034 0.4531 0.6083 IR Inten -- 6.0737 0.0000 5.1985 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 13 0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.35 0.00 -0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 4 17 0.35 0.00 0.35 0.00 0.38 0.00 0.02 0.00 0.55 5 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 6 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 7 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 8 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 193.9135 263.3062 278.5852 Red. masses -- 35.0703 31.0032 38.2817 Frc consts -- 0.7770 1.2664 1.7505 IR Inten -- 1.5715 0.0000 25.9454 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.18 0.50 0.00 0.00 0.00 -0.11 -0.18 2 13 0.00 -0.39 0.18 -0.50 0.00 0.00 0.00 -0.11 0.18 3 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 4 17 0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 5 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 6 17 0.00 0.14 0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 7 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 8 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.11 0.19 13 14 15 A1 B1 B2 Frequencies -- 308.3781 412.8304 419.6387 Red. masses -- 36.3727 29.3564 30.2197 Frc consts -- 2.0379 2.9478 3.1354 IR Inten -- 2.2085 149.1577 409.7599 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.04 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 2 13 0.00 0.04 0.13 0.59 0.00 0.00 0.00 0.60 0.23 3 17 0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 4 17 -0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 6 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 7 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 8 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 16 17 18 A1 B2 A1 Frequencies -- 460.8974 570.9556 582.9884 Red. masses -- 29.6005 29.4413 29.3183 Frc consts -- 3.7047 5.6547 5.8710 IR Inten -- 34.9267 32.7497 277.4280 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.26 0.00 0.15 0.59 0.00 0.19 0.58 2 13 0.00 -0.61 -0.26 0.00 0.15 -0.59 0.00 -0.19 0.58 3 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 4 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.17 -0.31 6 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.17 -0.31 7 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 8 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 ------------------- - 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 -- 3355.930677178.378829211.36991 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02581 0.01207 0.00940 Rotational constants (GHZ): 0.53778 0.25141 0.19593 Zero-point vibrational energy 26310.3 (Joules/Mol) 6.28831 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.16 73.59 112.97 142.11 148.31 (Kelvin) 173.46 176.55 225.45 227.70 279.00 378.84 400.82 443.69 593.97 603.77 663.13 821.48 838.79 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033473 Sum of electronic and zero-point Energies= -2352.406257 Sum of electronic and thermal Energies= -2352.393712 Sum of electronic and thermal Enthalpies= -2352.392768 Sum of electronic and thermal Free Energies= -2352.449751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.384 Vibrational 12.383 30.803 44.082 Vibration 1 0.593 1.986 6.901 Vibration 2 0.595 1.977 4.773 Vibration 3 0.600 1.964 3.928 Vibration 4 0.604 1.950 3.478 Vibration 5 0.605 1.947 3.395 Vibration 6 0.609 1.932 3.091 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.190 Vibration 11 0.670 1.740 1.640 Vibration 12 0.679 1.713 1.542 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.917 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.502 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.249088D+16 15.396354 35.451414 Total V=0 0.101323D+21 20.005708 46.064845 Vib (Bot) 0.360402D+01 0.556788 1.282051 Vib (Bot) 1 0.118469D+02 1.073603 2.472062 Vib (Bot) 2 0.404128D+01 0.606518 1.396560 Vib (Bot) 3 0.262352D+01 0.418885 0.964518 Vib (Bot) 4 0.207822D+01 0.317691 0.731511 Vib (Bot) 5 0.198972D+01 0.298793 0.687996 Vib (Bot) 6 0.169484D+01 0.229128 0.527587 Vib (Bot) 7 0.166429D+01 0.221229 0.509399 Vib (Bot) 8 0.129146D+01 0.111080 0.255770 Vib (Bot) 9 0.127809D+01 0.106560 0.245364 Vib (Bot) 10 0.103063D+01 0.013102 0.030170 Vib (Bot) 11 0.736459D+00 -0.132851 -0.305901 Vib (Bot) 12 0.690651D+00 -0.160742 -0.370121 Vib (Bot) 13 0.613761D+00 -0.212000 -0.488149 Vib (Bot) 14 0.427650D+00 -0.368912 -0.849451 Vib (Bot) 15 0.418545D+00 -0.378257 -0.870970 Vib (Bot) 16 0.368763D+00 -0.433253 -0.997602 Vib (Bot) 17 0.269303D+00 -0.569759 -1.311918 Vib (Bot) 18 0.260598D+00 -0.584028 -1.344775 Vib (V=0) 0.146603D+06 5.166142 11.895482 Vib (V=0) 1 0.123574D+02 1.091927 2.514255 Vib (V=0) 2 0.457209D+01 0.660115 1.519970 Vib (V=0) 3 0.317074D+01 0.501161 1.153966 Vib (V=0) 4 0.263752D+01 0.421196 0.969839 Vib (V=0) 5 0.255158D+01 0.406810 0.936714 Vib (V=0) 6 0.226705D+01 0.355462 0.818481 Vib (V=0) 7 0.223778D+01 0.349817 0.805482 Vib (V=0) 8 0.188487D+01 0.275281 0.633858 Vib (V=0) 9 0.187241D+01 0.272401 0.627225 Vib (V=0) 10 0.164551D+01 0.216301 0.498051 Vib (V=0) 11 0.139015D+01 0.143063 0.329414 Vib (V=0) 12 0.135264D+01 0.131183 0.302060 Vib (V=0) 13 0.129165D+01 0.111143 0.255917 Vib (V=0) 14 0.115794D+01 0.063686 0.146642 Vib (V=0) 15 0.115206D+01 0.061475 0.141550 Vib (V=0) 16 0.112128D+01 0.049713 0.114469 Vib (V=0) 17 0.106791D+01 0.028536 0.065705 Vib (V=0) 18 0.106384D+01 0.026875 0.061882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266623D+07 6.425898 14.796177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000033218 -0.000026944 2 13 0.000000000 0.000033218 -0.000026944 3 17 -0.000003594 0.000000000 0.000012635 4 17 0.000003594 0.000000000 0.000012635 5 17 0.000000000 -0.000008910 0.000009164 6 17 0.000000000 0.000008910 0.000009164 7 35 0.000000000 -0.000011207 0.000005146 8 35 0.000000000 0.000011207 0.000005146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033218 RMS 0.000013897 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 --- 0.00061 0.00475 0.01112 0.01629 0.01659 Eigenvalues --- 0.01972 0.02235 0.03006 0.03868 0.05400 Eigenvalues --- 0.08330 0.11762 0.13725 0.19226 0.23336 Eigenvalues --- 0.26898 0.37866 0.39176 Angle between quadratic step and forces= 69.01 degrees. ClnCor: largest displacement from symmetrization is 3.05D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.31D-28 for atom 4. TrRot= 0.000000 0.000000 -0.000039 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 3.06692 -0.00003 0.00000 -0.00017 -0.00017 3.06675 Z1 0.87135 -0.00003 0.00000 -0.00022 -0.00026 0.87109 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06692 0.00003 0.00000 0.00017 0.00017 -3.06675 Z2 0.87135 -0.00003 0.00000 -0.00022 -0.00026 0.87109 X3 3.07538 0.00000 0.00000 0.00002 0.00002 3.07541 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.85761 0.00001 0.00000 -0.00011 -0.00015 0.85747 X4 -3.07538 0.00000 0.00000 -0.00002 -0.00002 -3.07541 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85761 0.00001 0.00000 -0.00011 -0.00015 0.85747 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -4.95550 -0.00001 0.00000 0.00032 0.00032 -4.95518 Z5 4.34829 0.00001 0.00000 -0.00003 -0.00007 4.34823 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.95550 0.00001 0.00000 -0.00032 -0.00032 4.95518 Z6 4.34829 0.00001 0.00000 -0.00003 -0.00007 4.34823 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.21458 -0.00001 0.00000 -0.00109 -0.00109 -5.21567 Z7 -2.85223 0.00001 0.00000 0.00051 0.00047 -2.85176 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.21458 0.00001 0.00000 0.00109 0.00109 5.21567 Z8 -2.85223 0.00001 0.00000 0.00051 0.00047 -2.85176 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.211696D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-27-1-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\12-Dec-2014\ 0\\# freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 frequency1\\0,1\Al,0.,1.622946,0.46109884\Al,0. ,-1.622946,0.46109884\Cl,1.627423,0.,0.45382984\Cl,-1.627423,0.,0.4538 2984\Cl,0.,-2.622339,2.30101784\Cl,0.,2.622339,2.30101784\Br,0.,-2.759 437,-1.50933416\Br,0.,2.759437,-1.50933416\\Version=ES64L-G09RevD.01\S tate=1-A1\HF=-2352.4162784\RMSD=7.111e-09\RMSF=1.390e-05\ZeroPoint=0.0 100211\Thermal=0.0225667\Dipole=0.,0.,0.068999\DipoleDeriv=1.3037917,0 .,0.,0.,2.274129,-0.0181995,0.,-0.0289221,1.8904973,1.3037917,0.,0.,0. ,2.274129,0.0181995,0.,0.0289221,1.8904973,-0.7027134,0.,-0.0199513,0. ,-1.1513272,0.,-0.0095241,0.,-0.3130679,-0.7027134,0.,0.0199513,0.,-1. 1513272,0.,0.0095241,0.,-0.3130679,-0.3114641,0.,0.,0.,-0.5829909,0.23 41949,0.,0.3111095,-0.8578456,-0.3114641,0.,0.,0.,-0.5829909,-0.234194 9,0.,-0.3111095,-0.8578456,-0.2896143,0.,0.,0.,-0.5398109,-0.2130239,0 .,-0.3057578,-0.7195838,-0.2896143,0.,0.,0.,-0.5398109,0.2130239,0.,0. 3057578,-0.7195838\Polar=78.1511396,0.,117.6572767,0.,0.,118.585306\PG =C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\NImag=0\\0.07899150,0.,0.15593025,0., 0.01213690,0.23914177,0.03626936,0.,0.,0.07899150,0.,-0.02303190,0.000 12420,0.,0.15593025,0.,-0.00012420,0.00566241,0.,-0.01213690,0.2391417 7,-0.04477970,0.02440704,0.00013699,-0.04477970,-0.02440704,0.00013699 ,0.10632687,0.01427014,-0.02961245,0.00007765,-0.01427014,-0.02961245, -0.00007765,0.,0.06984562,-0.00025303,0.00038690,-0.00930138,-0.000253 03,-0.00038690,-0.00930138,-0.00048918,0.,0.01662194,-0.04477970,-0.02 440704,-0.00013699,-0.04477970,0.02440704,-0.00013699,-0.02060831,0.,0 .00019348,0.10632687,-0.01427014,-0.02961245,0.00007765,0.01427014,-0. 02961245,-0.00007765,0.,0.00773458,0.,0.,0.06984562,0.00025303,0.00038 690,-0.00930138,0.00025303,-0.00038690,-0.00930138,-0.00019348,0.,0.00 387570,0.00048918,0.,0.01662194,-0.00458435,0.,0.,-0.00909446,0.,0.,0. 00101222,-0.00536430,0.00293092,0.00101222,0.00536430,-0.00293092,0.00 799636,0.,0.00314324,-0.00003665,0.,-0.04307912,0.06218399,-0.00237424 ,-0.00478873,0.00443220,0.00237424,-0.00478873,0.00443220,0.,0.0487411 3,0.,-0.00258733,-0.00156319,0.,0.06098453,-0.12686995,0.00077952,0.00 403369,-0.00052347,-0.00077952,0.00403369,-0.00052347,0.,-0.06900737,0 .13553855,-0.00909446,0.,0.,-0.00458435,0.,0.,0.00101222,0.00536430,0. 00293092,0.00101222,-0.00536430,-0.00293092,0.00054548,0.,0.,0.0079963 6,0.,-0.04307912,-0.06218399,0.,0.00314324,0.00003665,0.00237424,-0.00 478873,-0.00443220,-0.00237424,-0.00478873,-0.00443220,0.,-0.00067145, 0.00051154,0.,0.04874113,0.,-0.06098453,-0.12686995,0.,0.00258733,-0.0 0156319,0.00077952,-0.00403369,-0.00052347,-0.00077952,-0.00403369,-0. 00052347,0.,-0.00051154,0.00106985,0.,0.06900737,0.13553855,-0.0040021 4,0.,0.,-0.00802052,0.,0.,0.00090820,-0.00483020,-0.00253004,0.0009082 0,0.00483020,0.00253004,0.00250857,0.,0.,0.00060396,0.,0.,0.00667446,0 .,0.00274288,-0.00003250,0.,-0.03648045,-0.04983675,-0.00199649,-0.004 38892,-0.00385795,0.00199649,-0.00438892,-0.00385795,0.,0.00203230,0.0 0153264,0.,-0.00058864,-0.00049860,0.,0.04161295,0.,0.00244523,-0.0012 4192,0.,-0.04834012,-0.09652637,-0.00057518,-0.00363531,-0.00042398,0. 00057518,-0.00363531,-0.00042398,0.,-0.00201762,-0.00704293,0.,-0.0005 2480,-0.00008540,0.,0.05612952,0.10492370,-0.00802052,0.,0.,-0.0040021 4,0.,0.,0.00090820,0.00483020,-0.00253004,0.00090820,-0.00483020,0.002 53004,0.00060396,0.,0.,0.00250857,0.,0.,0.00041926,0.,0.,0.00667446,0. ,-0.03648045,0.04983675,0.,0.00274288,0.00003250,0.00199649,-0.0043889 2,0.00385795,-0.00199649,-0.00438892,0.00385795,0.,-0.00058864,0.00049 860,0.,0.00203230,-0.00153264,0.,-0.00054120,-0.00042158,0.,0.04161295 ,0.,0.04834012,-0.09652637,0.,-0.00244523,-0.00124192,-0.00057518,0.00 363531,-0.00042398,0.00057518,0.00363531,-0.00042398,0.,0.00052480,-0. 00008540,0.,0.00201762,-0.00704293,0.,0.00042158,0.00082088,0.,-0.0561 2952,0.10492370\\0.,0.00003322,0.00002694,0.,-0.00003322,0.00002694,0. 00000359,0.,-0.00001264,-0.00000359,0.,-0.00001264,0.,0.00000891,-0.00 000916,0.,-0.00000891,-0.00000916,0.,0.00001121,-0.00000515,0.,-0.0000 1121,-0.00000515\\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 24.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 15:36:37 2014.