Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72862/Gau-31787.inp -scrdir=/home/scan-user-1/run/72862/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3909257.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- AlBr2Cl4 Freq GEN isomer 3 -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.60796 0.45607 0.00013 Al -1.63812 0.46899 -0.00003 Cl 2.62132 2.28824 0.00036 Br 2.72867 -1.52328 -0.00002 Cl -0.01524 0.46223 1.62715 Cl -0.01508 0.46256 -1.62706 Br -2.75985 2.44773 0.00011 Cl -2.65309 -1.3624 -0.00027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.607959 0.456069 0.000125 2 13 0 -1.638120 0.468994 -0.000033 3 17 0 2.621320 2.288237 0.000361 4 35 0 2.728665 -1.523282 -0.000020 5 17 0 -0.015238 0.462228 1.627153 6 17 0 -0.015079 0.462556 -1.627060 7 35 0 -2.759851 2.447730 0.000112 8 17 0 -2.653085 -1.362398 -0.000268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246105 0.000000 3 Cl 2.093738 4.631682 0.000000 4 Br 2.274602 4.799789 3.813030 0.000000 5 Cl 2.298266 2.298157 3.596137 3.757519 0.000000 6 Cl 2.298266 2.298156 3.596138 3.757518 3.254213 7 Br 4.800466 2.274572 5.383534 6.774418 3.757976 8 Cl 4.632852 2.093836 6.414553 5.384154 3.596665 6 7 8 6 Cl 0.000000 7 Br 3.757975 0.000000 8 Cl 3.596663 3.811624 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6237924 0.2263622 0.1891058 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 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 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 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 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 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 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 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 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9248553901 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523906. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628761 A.U. after 12 cycles Convg = 0.5435D-08 -V/T = 2.0097 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=37079550. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 1.07D+02 4.41D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.51D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 2.01D-01 1.30D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 5.43D-03 1.77D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 4.44D-06 4.27D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 8.75D-09 2.23D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 8.31D-12 5.47D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 8.56D-15 3.31D-08. Inverted reduced A of dimension 153 with in-core refinement. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59180-101.59178-101.53726-101.53719 -56.16349 Alpha occ. eigenvalues -- -56.16344 -9.52753 -9.52747 -9.47102 -9.47095 Alpha occ. eigenvalues -- -7.28550 -7.28549 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23065 -7.23058 -7.22598 -7.22592 Alpha occ. eigenvalues -- -7.22577 -7.22570 -4.25132 -4.25128 -2.80532 Alpha occ. eigenvalues -- -2.80528 -2.80452 -2.80447 -2.80281 -2.80278 Alpha occ. eigenvalues -- -0.91064 -0.88773 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51123 -0.50842 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41230 -0.40894 -0.40138 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35665 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04769 -0.03210 0.01406 0.01982 Alpha virt. eigenvalues -- 0.02802 0.03042 0.05051 0.08433 0.11548 Alpha virt. eigenvalues -- 0.13243 0.14618 0.15186 0.16966 0.18325 Alpha virt. eigenvalues -- 0.19610 0.27906 0.32943 0.33020 0.33247 Alpha virt. eigenvalues -- 0.33676 0.35198 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43367 0.44139 0.47422 0.47874 Alpha virt. eigenvalues -- 0.49368 0.52521 0.53262 0.53312 0.53587 Alpha virt. eigenvalues -- 0.54348 0.55207 0.55377 0.58849 0.61792 Alpha virt. eigenvalues -- 0.61934 0.63472 0.63953 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68875 0.74324 0.79840 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84682 0.84806 0.85498 Alpha virt. eigenvalues -- 0.85651 0.86736 0.89813 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96895 0.97994 1.05159 1.06559 1.09199 Alpha virt. eigenvalues -- 1.14462 1.25523 1.25844 19.29782 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290936 -0.044095 0.419902 0.448342 0.199137 0.199137 2 Al -0.044095 11.290994 -0.004638 -0.001686 0.199166 0.199166 3 Cl 0.419902 -0.004638 16.822940 -0.017292 -0.018516 -0.018516 4 Br 0.448342 -0.001686 -0.017292 6.756411 -0.018007 -0.018007 5 Cl 0.199137 0.199166 -0.018516 -0.018007 16.883983 -0.050077 6 Cl 0.199137 0.199166 -0.018516 -0.018007 -0.050077 16.883982 7 Br -0.001694 0.448382 0.000002 -0.000003 -0.017988 -0.017988 8 Cl -0.004641 0.419872 -0.000003 0.000002 -0.018492 -0.018492 7 8 1 Al -0.001694 -0.004641 2 Al 0.448382 0.419872 3 Cl 0.000002 -0.000003 4 Br -0.000003 0.000002 5 Cl -0.017988 -0.018492 6 Cl -0.017988 -0.018492 7 Br 6.756438 -0.017363 8 Cl -0.017363 16.823093 Mulliken atomic charges: 1 1 Al 0.492977 2 Al 0.492838 3 Cl -0.183878 4 Br -0.149760 5 Cl -0.159207 6 Cl -0.159206 7 Br -0.149786 8 Cl -0.183978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492977 2 Al 0.492838 3 Cl -0.183878 4 Br -0.149760 5 Cl -0.159207 6 Cl -0.159206 7 Br -0.149786 8 Cl -0.183978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.822822 2 Al 1.822791 3 Cl -0.580795 4 Br -0.519455 5 Cl -0.722489 6 Cl -0.722489 7 Br -0.519523 8 Cl -0.580863 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.822822 2 Al 1.822791 3 Cl -0.580795 4 Br -0.519455 5 Cl -0.722489 6 Cl -0.722489 7 Br -0.519523 8 Cl -0.580863 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2719.8632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0059 Y= 0.0000 Z= 0.0000 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8593 YY= -114.6743 ZZ= -102.9088 XY= 0.5967 XZ= -0.0006 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3785 YY= -3.1935 ZZ= 8.5720 XY= 0.5967 XZ= -0.0006 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4687 YYY= -159.1128 ZZZ= -0.0143 XYY= 2.3262 XXY= -54.0618 XXZ= -0.0054 XZZ= 1.5941 YZZ= -47.5954 YYZ= -0.0064 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3094.1098 YYYY= -1511.8367 ZZZZ= -521.3259 XXXY= 143.4153 XXXZ= -0.0533 YYYX= 137.1957 YYYZ= -0.0417 ZZZX= -0.0444 ZZZY= -0.0450 XXYY= -782.7618 XXZZ= -572.1649 YYZZ= -344.6847 XXYZ= -0.0190 YYXZ= -0.0173 ZZXY= 47.4403 N-N= 8.239248553901D+02 E-N=-7.231278264981D+03 KE= 2.329924312489D+03 Exact polarizability: 117.524 -9.480 118.909 0.001 0.004 78.163 Approx polarizability: 143.092 -13.380 171.809 0.000 0.006 111.042 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1561 -2.2615 -0.0023 0.0014 0.0018 0.9283 Low frequencies --- 17.6821 48.9672 72.9470 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 A A A Frequencies -- 17.6821 48.9672 72.9470 Red. masses -- 43.7714 46.9538 52.1458 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4812 0.0711 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.11 -0.08 0.00 0.00 0.00 0.16 0.12 -0.21 0.00 2 13 -0.11 -0.08 0.00 0.00 0.00 0.16 -0.12 0.21 0.00 3 17 -0.46 0.12 0.00 0.00 0.00 0.55 0.35 -0.33 0.00 4 35 0.29 0.14 0.00 0.00 0.00 -0.38 0.45 -0.04 0.00 5 17 -0.11 -0.37 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 6 17 -0.11 -0.37 0.00 0.00 0.00 0.17 0.00 0.00 0.07 7 35 0.29 0.14 0.00 0.00 0.00 -0.38 -0.45 0.04 0.00 8 17 -0.46 0.12 0.00 0.00 0.00 0.55 -0.35 0.33 0.00 4 5 6 A A A Frequencies -- 104.9503 109.5852 117.1580 Red. masses -- 39.5869 36.5416 34.6998 Frc consts -- 0.2569 0.2585 0.2806 IR Inten -- 0.0000 0.0000 8.6689 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 2 13 -0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 3 17 0.59 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 35 -0.14 0.22 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 5 17 0.00 0.00 -0.04 -0.09 0.64 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 0.04 0.09 -0.64 0.00 0.00 0.00 -0.45 7 35 0.14 -0.22 0.00 0.00 0.00 0.14 0.00 0.00 0.13 8 17 -0.59 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 8 9 A A A Frequencies -- 119.6666 157.3977 159.6595 Red. masses -- 37.6907 31.2969 39.3921 Frc consts -- 0.3180 0.4568 0.5916 IR Inten -- 12.7652 0.0000 6.3118 Atom AN X Y Z X Y Z X Y Z 1 13 0.30 0.08 0.00 0.00 0.00 0.52 -0.04 -0.18 0.00 2 13 0.30 0.08 0.00 0.00 0.00 -0.52 -0.04 -0.18 0.00 3 17 -0.28 0.42 0.00 0.00 0.00 -0.27 -0.29 -0.06 0.00 4 35 -0.12 -0.18 0.00 0.00 0.00 -0.09 0.17 -0.16 0.00 5 17 0.32 -0.06 0.00 -0.38 -0.07 0.00 -0.07 0.56 0.00 6 17 0.32 -0.06 0.00 0.38 0.07 0.00 -0.07 0.56 0.00 7 35 -0.12 -0.18 0.00 0.00 0.00 0.09 0.17 -0.16 0.00 8 17 -0.28 0.42 0.00 0.00 0.00 0.27 -0.29 -0.06 0.00 10 11 12 A A A Frequencies -- 191.6629 263.8282 280.1365 Red. masses -- 36.5311 31.0105 37.8773 Frc consts -- 0.7907 1.2717 1.7513 IR Inten -- 0.0000 0.0000 28.8343 Atom AN X Y Z X Y Z X Y Z 1 13 0.40 0.16 0.00 0.00 0.00 0.50 -0.11 -0.18 0.00 2 13 -0.40 -0.16 0.00 0.00 0.00 -0.50 -0.11 -0.18 0.00 3 17 0.10 0.43 0.00 0.00 0.00 0.04 -0.21 -0.32 0.00 4 35 0.05 -0.22 0.00 0.00 0.00 0.01 -0.10 0.18 0.00 5 17 0.00 0.00 -0.27 0.50 0.00 0.00 0.51 0.05 0.00 6 17 0.00 0.00 0.27 -0.50 0.00 0.00 0.51 0.05 0.00 7 35 -0.05 0.22 0.00 0.00 0.00 -0.01 -0.10 0.18 0.00 8 17 -0.10 -0.43 0.00 0.00 0.00 -0.04 -0.21 -0.32 0.00 13 14 15 A A A Frequencies -- 307.9991 413.1626 421.3495 Red. masses -- 36.4761 29.3573 30.1850 Frc consts -- 2.0387 2.9526 3.1574 IR Inten -- 0.0000 149.0543 438.7359 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 0.14 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 2 13 0.05 -0.14 0.00 0.00 0.00 0.59 0.60 -0.22 0.00 3 17 0.14 0.20 0.00 0.00 0.00 -0.04 -0.10 -0.13 0.00 4 35 0.08 -0.12 0.00 0.00 0.00 -0.02 -0.07 0.12 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.21 0.02 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.21 0.02 0.00 7 35 -0.08 0.12 0.00 0.00 0.00 -0.02 -0.07 0.12 0.00 8 17 -0.14 -0.20 0.00 0.00 0.00 -0.04 -0.09 -0.13 0.00 16 17 18 A A A Frequencies -- 459.4013 574.2189 579.0319 Red. masses -- 29.6311 29.3886 29.3559 Frc consts -- 3.6845 5.7093 5.7990 IR Inten -- 0.0029 0.1139 316.0613 Atom AN X Y Z X Y Z X Y Z 1 13 0.60 -0.27 0.00 0.21 0.55 0.00 0.14 0.61 0.00 2 13 -0.60 0.28 0.00 -0.22 -0.58 0.00 0.14 0.59 0.00 3 17 -0.06 -0.07 0.00 -0.17 -0.31 0.00 -0.17 -0.31 0.00 4 35 -0.07 0.12 0.00 0.02 -0.05 0.00 0.03 -0.06 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.01 -0.02 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.01 -0.02 0.00 7 35 0.07 -0.12 0.00 -0.02 0.05 0.00 0.03 -0.06 0.00 8 17 0.07 0.07 0.00 0.18 0.32 0.00 -0.16 -0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 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 35 and mass 78.91834 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 -- 2893.175877972.802669543.55345 X 0.91550 0.40232 -0.00005 Y -0.40232 0.91550 -0.00010 Z 0.00000 0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62379 0.22636 0.18911 Zero-point vibrational energy 26310.7 (Joules/Mol) 6.28841 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.44 70.45 104.95 151.00 157.67 (Kelvin) 168.56 172.17 226.46 229.71 275.76 379.59 403.05 443.14 594.45 606.23 660.98 826.17 833.10 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.034151 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.450439 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 121.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.384 30.800 44.141 Vibration 1 0.593 1.986 6.879 Vibration 2 0.595 1.978 4.859 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.442 0.916 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.510939D+16 15.708369 36.169856 Total V=0 0.207873D+21 20.317797 46.783457 Vib (Bot) 0.371113D+01 0.569507 1.311338 Vib (Bot) 1 0.117159D+02 1.068776 2.460948 Vib (Bot) 2 0.422208D+01 0.625526 1.440328 Vib (Bot) 3 0.282615D+01 0.451195 1.038914 Vib (Bot) 4 0.195356D+01 0.290827 0.669653 Vib (Bot) 5 0.186914D+01 0.271641 0.625477 Vib (Bot) 6 0.174543D+01 0.241901 0.556999 Vib (Bot) 7 0.170786D+01 0.232451 0.535239 Vib (Bot) 8 0.128545D+01 0.109054 0.251105 Vib (Bot) 9 0.126636D+01 0.102558 0.236149 Vib (Bot) 10 0.104360D+01 0.018533 0.042674 Vib (Bot) 11 0.734811D+00 -0.133824 -0.308142 Vib (Bot) 12 0.686265D+00 -0.163508 -0.376491 Vib (Bot) 13 0.614651D+00 -0.211371 -0.486701 Vib (Bot) 14 0.427199D+00 -0.369370 -0.850505 Vib (Bot) 15 0.416301D+00 -0.380593 -0.876347 Vib (Bot) 16 0.370422D+00 -0.431303 -0.993113 Vib (Bot) 17 0.266908D+00 -0.573639 -1.320852 Vib (Bot) 18 0.263422D+00 -0.579348 -1.333997 Vib (V=0) 0.150985D+06 5.178935 11.924939 Vib (V=0) 1 0.122266D+02 1.087305 2.503612 Vib (V=0) 2 0.475158D+01 0.676838 1.558478 Vib (V=0) 3 0.337004D+01 0.527634 1.214923 Vib (V=0) 4 0.251653D+01 0.400802 0.922881 Vib (V=0) 5 0.243486D+01 0.386474 0.889888 Vib (V=0) 6 0.231563D+01 0.364669 0.839682 Vib (V=0) 7 0.227954D+01 0.357848 0.823975 Vib (V=0) 8 0.187926D+01 0.273988 0.630880 Vib (V=0) 9 0.186150D+01 0.269862 0.621381 Vib (V=0) 10 0.165719D+01 0.219373 0.505125 Vib (V=0) 11 0.138879D+01 0.142636 0.328433 Vib (V=0) 12 0.134909D+01 0.130042 0.299433 Vib (V=0) 13 0.129234D+01 0.111375 0.256451 Vib (V=0) 14 0.115765D+01 0.063576 0.146389 Vib (V=0) 15 0.115062D+01 0.060932 0.140301 Vib (V=0) 16 0.112226D+01 0.050095 0.115348 Vib (V=0) 17 0.106678D+01 0.028075 0.064645 Vib (V=0) 18 0.106515D+01 0.027410 0.063113 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531122D+07 6.725194 15.485332 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000065531 -0.000007666 0.000000059 2 13 -0.000000214 -0.000024957 0.000000138 3 17 0.000015917 0.000001337 0.000000003 4 35 0.000016917 0.000012872 -0.000000016 5 17 -0.000001587 -0.000000114 -0.000014051 6 17 -0.000001500 -0.000000116 0.000013879 7 35 0.000005818 0.000021102 0.000000010 8 17 0.000030179 -0.000002459 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065531 RMS 0.000017647 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 --- 0.00056 0.00474 0.01078 0.01697 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05386 Eigenvalues --- 0.08356 0.11761 0.13774 0.19258 0.23300 Eigenvalues --- 0.26931 0.38054 0.38866 Angle between quadratic step and forces= 49.27 degrees. Linear search not attempted -- first point. TrRot= -0.000002 -0.000055 0.000000 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.03860 -0.00007 0.00000 -0.00100 -0.00100 3.03760 Y1 0.86185 -0.00001 0.00000 -0.00006 -0.00010 0.86175 Z1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 X2 -3.09560 0.00000 0.00000 -0.00030 -0.00031 -3.09591 Y2 0.88627 -0.00002 0.00000 0.00012 0.00004 0.88631 Z2 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X3 4.95358 0.00002 0.00000 0.00042 0.00038 4.95396 Y3 4.32414 0.00000 0.00000 -0.00075 -0.00076 4.32338 Z3 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 X4 5.15643 0.00002 0.00000 0.00005 0.00006 5.15649 Y4 -2.87859 0.00001 0.00000 0.00049 0.00047 -2.87812 Z4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 X5 -0.02880 0.00000 0.00000 -0.00050 -0.00051 -0.02931 Y5 0.87348 0.00000 0.00000 0.00029 0.00023 0.87372 Z5 3.07487 -0.00001 0.00000 0.00005 0.00005 3.07492 X6 -0.02850 0.00000 0.00000 -0.00050 -0.00051 -0.02901 Y6 0.87410 0.00000 0.00000 0.00029 0.00023 0.87434 Z6 -3.07470 0.00001 0.00000 -0.00005 -0.00005 -3.07475 X7 -5.21536 0.00001 0.00000 0.00060 0.00056 -5.21480 Y7 4.62554 0.00002 0.00000 0.00074 0.00064 4.62618 Z7 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 X8 -5.01360 0.00003 0.00000 0.00131 0.00133 -5.01228 Y8 -2.57456 0.00000 0.00000 -0.00066 -0.00075 -2.57531 Z8 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-6.876536D-08 Optimization completed. -- Stationary point found. 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.00794947\\0.00006553,0.00000767,-0.00000006,0.00000021,0.00002496,-0. 00000014,-0.00001592,-0.00000134,0.,-0.00001692,-0.00001287,0.00000002 ,0.00000159,0.00000011,0.00001405,0.00000150,0.00000012,-0.00001388,-0 .00000582,-0.00002110,0.,-0.00003018,0.00000246,0.00000002\\\@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 5 minutes 6.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:24:59 2013.