Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66661/Gau-20005.inp -scrdir=/home/scan-user-1/run/66661/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20006. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974591.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity 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=-5/1,2,3; 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; ---------------------- alcl4br2 freq isomer 3 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl -1.82814 -3.25982 0. Cl 1.82813 -3.25983 0. Al 0. -2.24158 0. Al 0. 1.00335 0. Br -1.98625 2.11567 0. Cl 0. -0.62253 1.62766 Cl 0. -0.62253 -1.62766 Br 1.98625 2.11567 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656266 0.000000 3 Al 2.092582 2.092581 0.000000 4 Al 4.638606 4.638607 3.244921 0.000000 5 Br 5.377819 6.591319 4.788612 2.276504 0.000000 6 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 7 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 8 Br 6.591317 5.377820 4.788611 2.276503 3.972504 6 7 8 6 Cl 0.000000 7 Cl 3.255326 0.000000 8 Br 3.753964 3.753964 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851397 0.2773135 0.2026738 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 4 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 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 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 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6975368197 Hartrees. Warning! Br atom 5 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= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632880 A.U. after 12 cycles Convg = 0.3976D-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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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=37079720. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4. 24 vectors produced by pass 0 Test12= 1.58D-14 4.17D-09 XBig12= 1.09D+02 4.97D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.58D-14 4.17D-09 XBig12= 1.05D+01 8.61D-01. 24 vectors produced by pass 2 Test12= 1.58D-14 4.17D-09 XBig12= 1.97D-01 9.86D-02. 24 vectors produced by pass 3 Test12= 1.58D-14 4.17D-09 XBig12= 6.52D-03 2.76D-02. 24 vectors produced by pass 4 Test12= 1.58D-14 4.17D-09 XBig12= 6.92D-06 6.48D-04. 22 vectors produced by pass 5 Test12= 1.58D-14 4.17D-09 XBig12= 9.16D-09 1.75D-05. 5 vectors produced by pass 6 Test12= 1.58D-14 4.17D-09 XBig12= 1.06D-11 6.25D-07. 3 vectors produced by pass 7 Test12= 1.58D-14 4.17D-09 XBig12= 1.43D-14 2.66D-08. Inverted reduced A of dimension 150 with in-core refinement. Isotropic polarizability for W= 0.000000 104.91 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. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59175-101.59173-101.53679-101.53679 -56.16366 Alpha occ. eigenvalues -- -56.16307 -9.52748 -9.52742 -9.47055 -9.47055 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28457 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25257 -4.24984 -2.80632 Alpha occ. eigenvalues -- -2.80560 -2.80422 -2.80408 -2.80314 -2.80123 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51169 -0.50782 -0.46387 -0.43366 Alpha occ. eigenvalues -- -0.43026 -0.41233 -0.40213 -0.40136 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35840 -0.35683 -0.34651 -0.33996 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31898 -0.31306 Alpha virt. eigenvalues -- -0.06634 -0.04453 -0.03243 0.01249 0.02144 Alpha virt. eigenvalues -- 0.02849 0.02955 0.05106 0.08385 0.11545 Alpha virt. eigenvalues -- 0.13461 0.14634 0.14969 0.17039 0.18287 Alpha virt. eigenvalues -- 0.19599 0.27888 0.32451 0.32605 0.33287 Alpha virt. eigenvalues -- 0.34200 0.36332 0.36669 0.37534 0.37801 Alpha virt. eigenvalues -- 0.41401 0.43053 0.43273 0.47046 0.48979 Alpha virt. eigenvalues -- 0.51589 0.51794 0.52021 0.53835 0.54729 Alpha virt. eigenvalues -- 0.54977 0.55365 0.55507 0.57968 0.60432 Alpha virt. eigenvalues -- 0.62342 0.62496 0.63286 0.64102 0.65913 Alpha virt. eigenvalues -- 0.66318 0.69519 0.75102 0.79519 0.80645 Alpha virt. eigenvalues -- 0.81897 0.82491 0.84961 0.85107 0.85149 Alpha virt. eigenvalues -- 0.85258 0.85682 0.89875 0.92664 0.96401 Alpha virt. eigenvalues -- 0.98025 1.01097 1.05236 1.06973 1.09206 Alpha virt. eigenvalues -- 1.14474 1.24646 1.27709 19.30676 19.39618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817473 -0.017239 0.423931 -0.003775 -0.000004 -0.018354 2 Cl -0.017239 16.817472 0.423932 -0.003775 -0.000002 -0.018354 3 Al 0.423931 0.423932 11.269383 -0.045393 -0.002426 0.204351 4 Al -0.003775 -0.003775 -0.045393 11.316578 0.443872 0.193785 5 Br -0.000004 -0.000002 -0.002426 0.443872 6.763007 -0.018263 6 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 16.883863 7 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 -0.049988 8 Br -0.000002 -0.000004 -0.002426 0.443872 -0.017697 -0.018263 7 8 1 Cl -0.018354 -0.000002 2 Cl -0.018354 -0.000004 3 Al 0.204351 -0.002426 4 Al 0.193785 0.443872 5 Br -0.018263 -0.017697 6 Cl -0.049988 -0.018263 7 Cl 16.883863 -0.018263 8 Br -0.018263 6.763007 Mulliken atomic charges: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Cl -0.572786 2 Cl -0.572786 3 Al 1.841750 4 Al 1.802144 5 Br -0.527539 6 Cl -0.721622 7 Cl -0.721622 8 Br -0.527539 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.572786 2 Cl -0.572786 3 Al 1.841750 4 Al 1.802144 5 Br -0.527539 6 Cl -0.721622 7 Cl -0.721622 8 Br -0.527539 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3014.1961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1920 Z= 0.0000 Tot= 0.1920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6677 YY= -116.6064 ZZ= -102.9026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2754 YY= -5.2142 ZZ= 8.4896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 159.5903 ZZZ= 0.0000 XYY= 0.0001 XXY= 52.6305 XXZ= 0.0000 XZZ= 0.0000 YZZ= 45.4245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1366.2579 YYYY= -3213.9638 ZZZZ= -521.5284 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -778.2700 XXZZ= -323.0464 YYZZ= -587.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 8.306975368197D+02 E-N=-7.244837886918D+03 KE= 2.329924668888D+03 Symmetry A' KE= 1.735907073821D+03 Symmetry A" KE= 5.940175950672D+02 Exact polarizability: 119.605 0.000 116.951 0.000 0.000 78.185 Approx polarizability: 173.277 0.000 142.502 0.000 0.000 111.080 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 --- -3.5964 -2.5820 -1.4168 -0.0020 0.0011 0.0027 Low frequencies --- 17.7720 51.0000 72.1620 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 -- 17.7683 50.9999 72.1620 Red. masses -- 43.2056 43.7250 50.8616 Frc consts -- 0.0080 0.0670 0.1560 IR Inten -- 0.4847 0.0000 0.5490 Atom AN X Y Z X Y Z X Y Z 1 17 0.28 -0.45 0.00 0.00 0.00 0.60 0.08 -0.46 0.00 2 17 0.28 0.45 0.00 0.00 0.00 -0.60 -0.08 -0.46 0.00 3 13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 4 13 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 5 35 0.05 0.31 0.00 0.00 0.00 -0.32 0.25 0.36 0.00 6 17 -0.34 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.07 7 17 -0.34 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 0.07 8 35 0.05 -0.31 0.00 0.00 0.00 0.32 -0.25 0.36 0.00 4 5 6 A' A" A" Frequencies -- 98.3208 111.9512 112.0133 Red. masses -- 44.1963 35.9619 35.8197 Frc consts -- 0.2517 0.2656 0.2648 IR Inten -- 0.0450 7.5676 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.18 0.40 0.00 0.00 0.00 0.28 0.00 0.00 0.32 2 17 0.18 -0.40 0.00 0.00 0.00 0.28 0.00 0.00 -0.32 3 13 0.39 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 4 13 -0.32 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 0.00 5 35 -0.19 0.30 0.00 0.00 0.00 0.20 0.00 0.00 0.10 6 17 0.22 0.00 0.00 0.00 0.15 -0.46 -0.63 0.00 0.00 7 17 0.22 0.00 0.00 0.00 -0.15 -0.46 0.63 0.00 0.00 8 35 -0.19 -0.30 0.00 0.00 0.00 0.20 0.00 0.00 -0.10 7 8 9 A' A" A' Frequencies -- 119.8780 159.7695 165.8804 Red. masses -- 40.6159 31.2097 35.4512 Frc consts -- 0.3439 0.4694 0.5747 IR Inten -- 10.6171 1.1932 6.5570 Atom AN X Y Z X Y Z X Y Z 1 17 -0.30 0.43 0.00 0.00 0.00 0.30 -0.18 -0.36 0.00 2 17 0.30 0.43 0.00 0.00 0.00 0.30 -0.18 0.36 0.00 3 13 0.00 -0.11 0.00 0.00 0.00 -0.56 -0.34 0.00 0.00 4 13 0.00 -0.37 0.00 0.00 0.00 0.45 -0.07 0.00 0.00 5 35 0.28 0.00 0.00 0.00 0.00 -0.07 -0.07 0.10 0.00 6 17 0.00 -0.25 0.08 0.00 -0.36 -0.11 0.51 0.00 0.00 7 17 0.00 -0.25 -0.08 0.00 0.36 -0.11 0.51 0.00 0.00 8 35 -0.28 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.10 0.00 10 11 12 A' A" A' Frequencies -- 186.7625 263.8523 270.6801 Red. masses -- 41.1695 31.0144 38.0811 Frc consts -- 0.8461 1.2721 1.6439 IR Inten -- 1.5858 0.0382 13.3495 Atom AN X Y Z X Y Z X Y Z 1 17 0.38 -0.06 0.00 0.00 0.00 0.04 -0.23 -0.08 0.00 2 17 -0.38 -0.06 0.00 0.00 0.00 0.04 0.23 -0.08 0.00 3 13 0.00 0.49 0.00 0.00 0.00 0.49 0.00 -0.30 0.00 4 13 0.00 -0.20 0.00 0.00 0.00 -0.51 0.00 0.19 0.00 5 35 0.28 -0.13 0.00 0.00 0.00 -0.01 0.18 -0.12 0.00 6 17 0.00 0.25 0.22 0.00 -0.50 0.00 0.00 0.40 -0.41 7 17 0.00 0.25 -0.22 0.00 0.50 0.00 0.00 0.40 0.41 8 35 -0.28 -0.13 0.00 0.00 0.00 -0.01 -0.18 -0.12 0.00 13 14 15 A' A" A' Frequencies -- 322.7923 413.3975 418.5491 Red. masses -- 34.3285 29.3526 29.9245 Frc consts -- 2.1074 2.9555 3.0887 IR Inten -- 41.0044 149.5711 309.6868 Atom AN X Y Z X Y Z X Y Z 1 17 -0.31 -0.17 0.00 0.00 0.00 -0.04 -0.12 -0.06 0.00 2 17 0.31 -0.17 0.00 0.00 0.00 -0.04 0.12 -0.06 0.00 3 13 0.00 -0.28 0.00 0.00 0.00 0.61 0.00 0.17 0.00 4 13 0.00 -0.14 0.00 0.00 0.00 0.58 0.00 0.88 0.00 5 35 -0.03 0.02 0.00 0.00 0.00 -0.02 0.11 -0.07 0.00 6 17 0.00 0.29 0.49 0.00 0.00 -0.38 0.00 -0.18 0.16 7 17 0.00 0.29 -0.49 0.00 0.00 -0.38 0.00 -0.18 -0.16 8 35 0.03 0.02 0.00 0.00 0.00 -0.02 -0.11 -0.07 0.00 16 17 18 A' A' A' Frequencies -- 495.5009 502.6780 614.6932 Red. masses -- 30.1757 29.6496 29.0984 Frc consts -- 4.3651 4.4142 6.4779 IR Inten -- 133.7192 104.9317 177.1479 Atom AN X Y Z X Y Z X Y Z 1 17 0.02 0.01 0.00 -0.32 -0.20 0.00 -0.32 -0.17 0.00 2 17 0.02 -0.01 0.00 0.32 -0.20 0.00 -0.32 0.17 0.00 3 13 -0.03 0.00 0.00 0.00 0.78 0.00 0.86 0.00 0.00 4 13 0.97 0.00 0.00 0.00 -0.25 0.00 0.04 0.00 0.00 5 35 -0.16 0.08 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 6 17 -0.03 0.00 0.00 0.00 -0.04 -0.12 -0.01 0.00 0.00 7 17 -0.03 0.00 0.00 0.00 -0.04 0.12 -0.01 0.00 0.00 8 35 -0.16 -0.08 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 35 and mass 78.91834 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3720.044456507.945778904.66041 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 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02328 0.01331 0.00973 Rotational constants (GHZ): 0.48514 0.27731 0.20267 Zero-point vibrational energy 26303.8 (Joules/Mol) 6.28676 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.56 73.38 103.82 141.46 161.07 (Kelvin) 161.16 172.48 229.87 238.66 268.71 379.62 389.45 464.43 594.79 602.20 712.91 723.24 884.41 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.034156 Sum of electronic and zero-point Energies= -2352.406310 Sum of electronic and thermal Energies= -2352.393760 Sum of electronic and thermal Enthalpies= -2352.392816 Sum of electronic and thermal Free Energies= -2352.450484 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.760 121.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.733 Vibrational 12.385 30.799 44.175 Vibration 1 0.593 1.986 6.869 Vibration 2 0.595 1.977 4.778 Vibration 3 0.598 1.967 4.094 Vibration 4 0.604 1.950 3.487 Vibration 5 0.607 1.940 3.235 Vibration 6 0.607 1.940 3.234 Vibration 7 0.609 1.933 3.102 Vibration 8 0.622 1.892 2.553 Vibration 9 0.624 1.884 2.482 Vibration 10 0.632 1.858 2.260 Vibration 11 0.670 1.739 1.636 Vibration 12 0.674 1.727 1.592 Vibration 13 0.708 1.630 1.296 Vibration 14 0.777 1.441 0.915 Vibration 15 0.781 1.430 0.897 Vibration 16 0.851 1.260 0.669 Vibration 17 0.858 1.244 0.651 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.513414D+16 15.710468 36.174689 Total V=0 0.208298D+21 20.318686 46.785503 Vib (Bot) 0.376833D+01 0.576149 1.326632 Vib (Bot) 1 0.116590D+02 1.066662 2.456080 Vib (Bot) 2 0.405300D+01 0.607777 1.399458 Vib (Bot) 3 0.285720D+01 0.455941 1.049843 Vib (Bot) 4 0.208800D+01 0.319731 0.736207 Vib (Bot) 5 0.182871D+01 0.262144 0.603610 Vib (Bot) 6 0.182767D+01 0.261898 0.603042 Vib (Bot) 7 0.170476D+01 0.231663 0.533425 Vib (Bot) 8 0.126545D+01 0.102244 0.235426 Vib (Bot) 9 0.121650D+01 0.085113 0.195979 Vib (Bot) 10 0.107288D+01 0.030552 0.070349 Vib (Bot) 11 0.734735D+00 -0.133869 -0.308245 Vib (Bot) 12 0.713737D+00 -0.146462 -0.337240 Vib (Bot) 13 0.581389D+00 -0.235533 -0.542336 Vib (Bot) 14 0.426881D+00 -0.369693 -0.851250 Vib (Bot) 15 0.419984D+00 -0.376767 -0.867539 Vib (Bot) 16 0.333013D+00 -0.477539 -1.099574 Vib (Bot) 17 0.326177D+00 -0.486546 -1.120315 Vib (Bot) 18 0.239240D+00 -0.621167 -1.430289 Vib (V=0) 0.152886D+06 5.184367 11.937446 Vib (V=0) 1 0.121697D+02 1.085281 2.498952 Vib (V=0) 2 0.458373D+01 0.661219 1.522513 Vib (V=0) 3 0.340062D+01 0.531558 1.223958 Vib (V=0) 4 0.264703D+01 0.422759 0.973439 Vib (V=0) 5 0.239583D+01 0.379456 0.873730 Vib (V=0) 6 0.239483D+01 0.379275 0.873312 Vib (V=0) 7 0.227657D+01 0.357281 0.822671 Vib (V=0) 8 0.186065D+01 0.269664 0.620924 Vib (V=0) 9 0.181525D+01 0.258936 0.596222 Vib (V=0) 10 0.168367D+01 0.226257 0.520976 Vib (V=0) 11 0.138873D+01 0.142617 0.328388 Vib (V=0) 12 0.137145D+01 0.137179 0.315867 Vib (V=0) 13 0.126682D+01 0.102715 0.236510 Vib (V=0) 14 0.115744D+01 0.063498 0.146211 Vib (V=0) 15 0.115298D+01 0.061823 0.142352 Vib (V=0) 16 0.110075D+01 0.041688 0.095990 Vib (V=0) 17 0.109699D+01 0.040201 0.092566 Vib (V=0) 18 0.105429D+01 0.022959 0.052866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.525595D+07 6.720651 15.474871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000030677 0.000003731 0.000000000 2 17 -0.000030522 0.000003630 0.000000000 3 13 -0.000000133 -0.000062425 0.000000000 4 13 -0.000000085 0.000016898 0.000000000 5 35 -0.000001324 0.000010897 0.000000000 6 17 -0.000000049 0.000008113 -0.000070200 7 17 -0.000000049 0.000008113 0.000070200 8 35 0.000001485 0.000011044 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070200 RMS 0.000026072 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 --- 0.00055 0.00473 0.01082 0.01711 0.01745 Eigenvalues --- 0.01841 0.02287 0.03052 0.03887 0.05474 Eigenvalues --- 0.08361 0.11737 0.13892 0.19274 0.22897 Eigenvalues --- 0.29089 0.32729 0.42173 Angle between quadratic step and forces= 55.51 degrees. ClnCor: largest displacement from symmetrization is 5.08D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 -0.000159 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.45468 0.00003 0.00000 0.00049 0.00049 -3.45418 Y1 -6.16017 0.00000 0.00000 -0.00142 -0.00158 -6.16174 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.45466 -0.00003 0.00000 -0.00049 -0.00049 3.45417 Y2 -6.16018 0.00000 0.00000 -0.00142 -0.00157 -6.16175 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -4.23596 -0.00006 0.00000 -0.00090 -0.00106 -4.23702 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.89605 0.00002 0.00000 0.00107 0.00091 1.89696 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.75347 0.00000 0.00000 0.00033 0.00033 -3.75314 Y5 3.99805 0.00001 0.00000 0.00175 0.00159 3.99963 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.17642 0.00001 0.00000 0.00022 0.00006 -1.17636 Z6 3.07584 -0.00007 0.00000 -0.00103 -0.00103 3.07480 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -1.17642 0.00001 0.00000 0.00022 0.00006 -1.17636 Z7 -3.07584 0.00007 0.00000 0.00103 0.00103 -3.07480 X8 3.75348 0.00000 0.00000 -0.00033 -0.00033 3.75315 Y8 3.99804 0.00001 0.00000 0.00175 0.00159 3.99963 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001589 0.001800 YES RMS Displacement 0.000786 0.001200 YES Predicted change in Energy=-1.401472D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput\\alcl4br2 f req isomer 3\\0,1\Cl,-1.828137,-3.259819,0.\Cl,1.828129,-3.259825,0.\A l,-0.000002,-2.241575,0.\Al,0.000001,1.003346,0.\Br,-1.98625,2.115675, 0.\Cl,0.000001,-0.622534,1.627663\Cl,0.000001,-0.622534,-1.627663\Br,1 .986254,2.11567,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=-2352.41632 88\RMSD=3.976e-09\RMSF=2.607e-05\ZeroPoint=0.0100186\Thermal=0.0225687 \Dipole=0.0000008,-0.0755258,0.\DipoleDeriv=-0.7956112,-0.3347419,0.,- 0.2327949,-0.6026451,0.,0.,0.,-0.3201024,-0.7956094,0.3347426,0.,0.232 7958,-0.6026469,0.,0.,0.,-0.3201023,1.8830154,0.0000008,0.,0.0000004,2 .3077444,0.,0.,0.,1.3344893,1.8958876,-0.0000005,0.,0.,2.2350374,0.,0. ,0.,1.2755061,-0.7797631,0.2872087,0.,0.2142026,-0.5203996,0.,0.,0.,-0 .2824536,-0.3140775,-0.0000007,-0.0000005,-0.000001,-1.1483458,0.02910 25,-0.0000003,0.0318124,-0.7024417,-0.3140775,-0.0000007,0.0000005,-0. 000001,-1.1483458,-0.0291025,0.0000003,-0.0318125,-0.7024417,-0.779764 4,-0.2872083,0.,-0.2142018,-0.5203985,0.,0.,0.,-0.2824536\Polar=119.60 48966,-0.0000298,116.951253,0.,0.,78.1845284\PG=CS [SG(Al2Br2Cl2),X(Cl 2)]\NImag=0\\0.13485896,0.07016639,0.05033239,0.,0.,0.00806725,-0.0080 4650,0.00199164,0.,0.13485880,-0.00199160,0.00239333,0.,-0.07016689,0. 05033296,0.,0.,0.00286320,0.,0.,0.00806721,-0.12520798,-0.06346713,0., -0.12520787,0.06346761,0.,0.26613212,-0.06141576,-0.04469447,0.,0.0614 1624,-0.04469497,0.,-0.00000039,0.16602527,0.,0.,-0.00944998,0.,0.,-0. 00944994,0.,0.,0.08139821,-0.00145076,-0.00000499,0.,-0.00145076,0.000 00500,0.,0.00563288,-0.00000002,0.,0.21106051,0.00266631,0.00319385,0. ,-0.00266630,0.00319385,0.,-0.00000003,-0.02304402,0.,0.00000005,0.146 13790,0.,0.,-0.00462848,0.,0.,-0.00462849,0.,0.,0.03629481,0.,0.,0.077 14215,0.00093692,0.00048555,0.,-0.00008532,0.00052200,0.,-0.00134912,- 0.00238879,0.,-0.09748398,0.04764503,0.,0.10514699,-0.00045095,-0.0005 8659,0.,0.00050465,-0.00059025,0.,0.00000207,0.00269540,0.,0.04843915, -0.03479577,0.,-0.05484356,0.03996906,0.,0.,0.00047799,0.,0.,0.0006070 8,0.,0.,-0.00398153,0.,0.,-0.00775471,0.,0.,0.00659610,-0.00050266,-0. 00432473,-0.00287588,-0.00050263,0.00432472,0.00287587,-0.00932546,-0. 00000004,-0.00000005,-0.00941171,0.,-0.00000002,-0.00043595,0.00396967 ,-0.00261475,0.01675558,-0.00423487,-0.00502414,-0.00559204,0.00423486 ,-0.00502417,-0.00559206,-0.00000004,-0.02949130,-0.01368648,0.,-0.029 94510,0.01488020,0.00349453,-0.00422686,0.00469730,0.00000007,0.070191 29,-0.00077044,-0.00239138,0.00103147,0.00077043,-0.00239138,0.0010314 7,-0.00000006,-0.02481369,-0.04541501,0.,0.02418920,-0.04433530,-0.000 61477,0.00200489,0.00090524,0.00000006,0.00099661,0.10649621,-0.000502 66,-0.00432473,0.00287588,-0.00050263,0.00432472,-0.00287587,-0.009325 46,-0.00000004,0.00000005,-0.00941171,0.,0.00000002,-0.00043595,0.0039 6967,0.00261475,0.00385881,0.,0.,0.01675558,-0.00423487,-0.00502414,0. 00559204,0.00423486,-0.00502417,0.00559206,-0.00000004,-0.02949130,0.0 1368648,0.,-0.02994510,-0.01488020,0.00349453,-0.00422686,-0.00469730, 0.,0.00774716,0.00040085,0.00000007,0.07019129,0.00077044,0.00239138,0 .00103147,-0.00077043,0.00239138,0.00103147,0.00000006,0.02481369,-0.0 4541501,0.,-0.02418920,-0.04433530,0.00061477,-0.00200489,0.00090524,0 .,-0.00040085,-0.02061931,-0.00000006,-0.00099661,0.10649621,-0.000085 32,-0.00052200,0.,0.00093692,-0.00048556,0.,-0.00134911,0.00238880,0., -0.09748447,-0.04764507,0.,-0.00629358,-0.00159070,0.,-0.00043597,-0.0 0349455,0.00061478,-0.00043597,-0.00349455,-0.00061478,0.10514752,-0.0 0050466,-0.00059024,0.,0.00045095,-0.00058659,0.,-0.00000206,0.0026953 9,0.,-0.04843918,-0.03479561,0.,0.00159072,0.00176186,0.,-0.00396969,- 0.00422687,0.00200491,-0.00396969,-0.00422687,-0.00200491,0.05484362,0 .03996892,0.,0.,0.00060708,0.,0.,0.00047799,0.,0.,-0.00398154,0.,0.,-0 .00775467,0.,0.,0.00224461,0.00261477,0.00469732,0.00090523,-0.0026147 7,-0.00469732,0.00090523,0.,0.,0.00659607\\-0.00003068,-0.00000373,0., 0.00003052,-0.00000363,0.,0.00000013,0.00006243,0.,0.00000008,-0.00001 690,0.,0.00000132,-0.00001090,0.,0.00000005,-0.00000811,0.00007020,0.0 0000005,-0.00000811,-0.00007020,-0.00000149,-0.00001104,0.\\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 3 minutes 46.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:55:04 2012.