Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104059/Gau-24533.inp" -scrdir="/home/scan-user-1/run/104059/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24534. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8495697.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; ------------------- Al3Cl6Br3 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 2.3145 0.55148 Al 2.00442 -1.15725 0.55148 Al -2.00442 -1.15725 0.55148 Cl -1.76758 1.02051 1.26266 Cl 1.76758 1.02051 1.26266 Cl 0. -2.04102 1.26266 Cl 0. 3.97303 1.82982 Cl -3.44074 -1.98651 1.82982 Cl 3.44074 -1.98651 1.82982 Br 0. 2.52585 -1.7069 Br -2.18745 -1.26292 -1.7069 Br 2.18745 -1.26292 -1.7069 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 2.314500 0.551479 2 13 0 2.004416 -1.157250 0.551479 3 13 0 -2.004416 -1.157250 0.551479 4 17 0 -1.767579 1.020512 1.262663 5 17 0 1.767579 1.020512 1.262663 6 17 0 0.000000 -2.041024 1.262663 7 17 0 0.000000 3.973026 1.829821 8 17 0 -3.440741 -1.986513 1.829821 9 17 0 3.440741 -1.986513 1.829821 10 35 0 0.000000 2.525848 -1.706899 11 35 0 -2.187449 -1.262924 -1.706899 12 35 0 2.187449 -1.262924 -1.706899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.008832 0.000000 3 Al 4.008832 4.008832 0.000000 4 Cl 2.303155 4.413205 2.303155 0.000000 5 Cl 2.303155 2.303155 4.413205 3.535158 0.000000 6 Cl 4.413205 2.303155 2.303155 3.535158 3.535158 7 Cl 2.094007 5.654341 5.654341 3.487598 3.487598 8 Cl 5.654341 5.654341 2.094007 3.487598 6.040734 9 Cl 5.654341 2.094007 5.654341 6.040734 3.487598 10 Br 2.268246 4.762685 4.762685 3.769439 3.769439 11 Br 4.762685 4.762685 2.268246 3.769439 5.447442 12 Br 4.762685 2.268246 4.762685 5.447442 3.769439 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.040734 0.000000 8 Cl 3.487598 6.881483 0.000000 9 Cl 3.487598 6.881483 6.881483 0.000000 10 Br 5.447442 3.821350 6.686441 6.686441 0.000000 11 Br 3.769439 6.686441 3.821350 6.686441 4.374897 12 Br 3.769439 6.686441 6.686441 3.821350 4.374897 11 12 11 Br 0.000000 12 Br 4.374897 0.000000 Stoichiometry Al3Br3Cl6 Framework group C3V[3SGV(AlBrCl2)] Deg. of freedom 7 Full point group C3V NOp 6 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 13 0 0.000000 2.314500 -0.551479 2 13 0 -2.004416 -1.157250 -0.551479 3 13 0 2.004416 -1.157250 -0.551479 4 17 0 1.767579 1.020512 -1.262663 5 17 0 -1.767579 1.020512 -1.262663 6 17 0 0.000000 -2.041024 -1.262663 7 17 0 0.000000 3.973026 -1.829821 8 17 0 3.440741 -1.986513 -1.829821 9 17 0 -3.440741 -1.986513 -1.829821 10 35 0 0.000000 2.525848 1.706899 11 35 0 2.187449 -1.262924 1.706899 12 35 0 -2.187449 -1.262924 1.706899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1555440 0.1555440 0.1251852 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 13 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 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. 9 17 No pseudopotential on this center. 10 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 11 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 12 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 0.1398310000D+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 0.2518010000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 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 **** 10 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 **** 11 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 **** 12 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 113 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 186 basis functions, 504 primitive gaussians, 195 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1661.2338918847 Hartrees. Warning! Br atom 10 may be hypervalent but has no d functions. Warning! Br atom 11 may be hypervalent but has no d functions. Warning! Br atom 12 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 186 RedAO= T EigKep= 7.75D-03 NBF= 107 79 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 107 79 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 (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=227083707. 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) = -3528.62076776 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 186 NOA= 81 NOB= 81 NVA= 105 NVB= 105 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=226953770. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.67D-14 6.67D-09 XBig12= 1.69D+02 4.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.67D-14 6.67D-09 XBig12= 1.78D+01 6.07D-01. 15 vectors produced by pass 2 Test12= 5.67D-14 6.67D-09 XBig12= 6.84D-01 1.94D-01. 15 vectors produced by pass 3 Test12= 5.67D-14 6.67D-09 XBig12= 5.25D-02 4.45D-02. 15 vectors produced by pass 4 Test12= 5.67D-14 6.67D-09 XBig12= 1.58D-03 5.87D-03. 15 vectors produced by pass 5 Test12= 5.67D-14 6.67D-09 XBig12= 2.08D-05 9.04D-04. 15 vectors produced by pass 6 Test12= 5.67D-14 6.67D-09 XBig12= 1.53D-07 5.51D-05. 7 vectors produced by pass 7 Test12= 5.67D-14 6.67D-09 XBig12= 4.47D-10 2.22D-06. 3 vectors produced by pass 8 Test12= 5.67D-14 6.67D-09 XBig12= 1.48D-12 1.40D-07. 1 vectors produced by pass 9 Test12= 5.67D-14 6.67D-09 XBig12= 4.10D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 116 with 15 vectors. Isotropic polarizability for W= 0.000000 161.45 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 (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59739-101.59739-101.59739-101.54031-101.54031 Alpha occ. eigenvalues -- -101.54030 -56.16968 -56.16968 -56.16968 -9.53271 Alpha occ. eigenvalues -- -9.53271 -9.53270 -9.47413 -9.47413 -9.47411 Alpha occ. eigenvalues -- -7.29168 -7.29168 -7.29167 -7.28879 -7.28879 Alpha occ. eigenvalues -- -7.28877 -7.28663 -7.28663 -7.28661 -7.23377 Alpha occ. eigenvalues -- -7.23377 -7.23377 -7.22907 -7.22906 -7.22906 Alpha occ. eigenvalues -- -7.22887 -7.22887 -7.22885 -4.25683 -4.25683 Alpha occ. eigenvalues -- -4.25683 -2.81088 -2.81088 -2.81088 -2.80999 Alpha occ. eigenvalues -- -2.80998 -2.80998 -2.80836 -2.80836 -2.80836 Alpha occ. eigenvalues -- -0.91163 -0.89796 -0.89796 -0.84009 -0.84009 Alpha occ. eigenvalues -- -0.83843 -0.78440 -0.78314 -0.78314 -0.53285 Alpha occ. eigenvalues -- -0.53285 -0.48174 -0.47996 -0.44229 -0.43174 Alpha occ. eigenvalues -- -0.43174 -0.43150 -0.42096 -0.42096 -0.40065 Alpha occ. eigenvalues -- -0.40065 -0.38656 -0.38656 -0.37718 -0.36019 Alpha occ. eigenvalues -- -0.36019 -0.35810 -0.35116 -0.35116 -0.35080 Alpha occ. eigenvalues -- -0.33180 -0.32744 -0.32744 -0.32265 -0.31776 Alpha occ. eigenvalues -- -0.31776 Alpha virt. eigenvalues -- -0.08352 -0.05676 -0.05676 -0.01147 -0.01147 Alpha virt. eigenvalues -- -0.00894 0.00484 0.00484 0.02258 0.02776 Alpha virt. eigenvalues -- 0.06253 0.06253 0.06644 0.10706 0.10706 Alpha virt. eigenvalues -- 0.12468 0.14308 0.14858 0.14858 0.16373 Alpha virt. eigenvalues -- 0.16373 0.20068 0.20068 0.20173 0.29609 Alpha virt. eigenvalues -- 0.29798 0.29798 0.30870 0.32987 0.32987 Alpha virt. eigenvalues -- 0.33002 0.35539 0.35539 0.35801 0.37639 Alpha virt. eigenvalues -- 0.37639 0.42589 0.42589 0.44530 0.45845 Alpha virt. eigenvalues -- 0.46007 0.46232 0.46232 0.48541 0.48541 Alpha virt. eigenvalues -- 0.48578 0.49618 0.50744 0.50744 0.51376 Alpha virt. eigenvalues -- 0.51376 0.53201 0.54627 0.54627 0.57336 Alpha virt. eigenvalues -- 0.59581 0.59677 0.59677 0.61924 0.61969 Alpha virt. eigenvalues -- 0.63310 0.63310 0.65031 0.66069 0.66069 Alpha virt. eigenvalues -- 0.66800 0.66800 0.68076 0.68076 0.69541 Alpha virt. eigenvalues -- 0.69541 0.69736 0.80120 0.81193 0.81193 Alpha virt. eigenvalues -- 0.81838 0.81838 0.84053 0.84192 0.84192 Alpha virt. eigenvalues -- 0.84569 0.85299 0.85299 0.86075 0.86281 Alpha virt. eigenvalues -- 0.87902 0.87902 0.93281 0.95035 0.95243 Alpha virt. eigenvalues -- 0.95243 0.95769 0.95769 1.00869 1.04431 Alpha virt. eigenvalues -- 1.04431 1.11954 1.12963 1.12963 1.24446 Alpha virt. eigenvalues -- 1.26123 1.26123 19.43493 19.57284 19.57284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.233806 -0.001589 -0.001589 0.188272 0.188272 0.003239 2 Al -0.001589 11.233806 -0.001589 0.003239 0.188272 0.188272 3 Al -0.001589 -0.001589 11.233806 0.188272 0.003239 0.188272 4 Cl 0.188272 0.003239 0.188272 16.934670 -0.017300 -0.017300 5 Cl 0.188272 0.188272 0.003239 -0.017300 16.934670 -0.017300 6 Cl 0.003239 0.188272 0.188272 -0.017300 -0.017300 16.934670 7 Cl 0.420583 -0.001356 -0.001356 -0.020592 -0.020592 -0.000008 8 Cl -0.001356 -0.001356 0.420583 -0.020592 -0.000008 -0.020592 9 Cl -0.001356 0.420583 -0.001356 -0.000008 -0.020592 -0.020592 10 Br 0.440149 0.002147 0.002147 -0.018132 -0.018132 -0.000080 11 Br 0.002147 0.002147 0.440149 -0.018132 -0.000080 -0.018132 12 Br 0.002147 0.440149 0.002147 -0.000080 -0.018132 -0.018132 7 8 9 10 11 12 1 Al 0.420583 -0.001356 -0.001356 0.440149 0.002147 0.002147 2 Al -0.001356 -0.001356 0.420583 0.002147 0.002147 0.440149 3 Al -0.001356 0.420583 -0.001356 0.002147 0.440149 0.002147 4 Cl -0.020592 -0.020592 -0.000008 -0.018132 -0.018132 -0.000080 5 Cl -0.020592 -0.000008 -0.020592 -0.018132 -0.000080 -0.018132 6 Cl -0.000008 -0.020592 -0.020592 -0.000080 -0.018132 -0.018132 7 Cl 16.824116 -0.000001 -0.000001 -0.016357 -0.000001 -0.000001 8 Cl -0.000001 16.824116 -0.000001 -0.000001 -0.016357 -0.000001 9 Cl -0.000001 -0.000001 16.824116 -0.000001 -0.000001 -0.016357 10 Br -0.016357 -0.000001 -0.000001 6.751211 -0.001215 -0.001215 11 Br -0.000001 -0.016357 -0.000001 -0.001215 6.751211 -0.001215 12 Br -0.000001 -0.000001 -0.016357 -0.001215 -0.001215 6.751211 Mulliken charges: 1 1 Al 0.527273 2 Al 0.527273 3 Al 0.527273 4 Cl -0.202316 5 Cl -0.202316 6 Cl -0.202316 7 Cl -0.184435 8 Cl -0.184435 9 Cl -0.184435 10 Br -0.140522 11 Br -0.140522 12 Br -0.140522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527273 2 Al 0.527273 3 Al 0.527273 4 Cl -0.202316 5 Cl -0.202316 6 Cl -0.202316 7 Cl -0.184435 8 Cl -0.184435 9 Cl -0.184435 10 Br -0.140522 11 Br -0.140522 12 Br -0.140522 APT charges: 1 1 Al 1.884163 2 Al 1.884114 3 Al 1.884114 4 Cl -0.784505 5 Cl -0.784505 6 Cl -0.784510 7 Cl -0.611428 8 Cl -0.611423 9 Cl -0.611423 10 Br -0.488202 11 Br -0.488177 12 Br -0.488177 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.884163 2 Al 1.884114 3 Al 1.884114 4 Cl -0.784505 5 Cl -0.784505 6 Cl -0.784510 7 Cl -0.611428 8 Cl -0.611423 9 Cl -0.611423 10 Br -0.488202 11 Br -0.488177 12 Br -0.488177 Electronic spatial extent (au): = 6393.7612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3031 Tot= 1.3031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.9655 YY= -167.9655 ZZ= -168.0982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0442 YY= 0.0442 ZZ= -0.0884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -27.1704 ZZZ= 188.1434 XYY= 0.0000 XXY= 27.1704 XXZ= 68.6638 XZZ= 0.0000 YZZ= 0.0000 YYZ= 68.6638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4074.7984 YYYY= -4074.7984 ZZZZ= -2174.4102 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 23.7612 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1358.2661 XXZZ= -1071.3990 YYZZ= -1071.3990 XXYZ= -23.7612 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.661233891885D+03 E-N=-1.169683472830D+04 KE= 3.494800979985D+03 Symmetry A' KE= 2.217445523032D+03 Symmetry A" KE= 1.277355456953D+03 Exact polarizability: 155.832 0.000 155.812 0.000 -0.003 172.714 Approx polarizability: 196.309 0.000 196.309 0.000 0.000 267.218 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 1653 NPrTT= 15009 LenC2= 1486 LenP2D= 8073. 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 --- -2.3702 -2.3659 -2.2217 0.0051 0.0075 0.0143 Low frequencies --- 23.2884 23.2889 34.6103 Diagonal vibrational polarizability: 133.3311460 133.3401493 56.4230199 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 E E A1 Frequencies -- 23.2880 23.2885 34.6103 Red. masses -- 63.4707 63.4709 61.9314 Frc consts -- 0.0203 0.0203 0.0437 IR Inten -- 0.0508 0.0509 0.2014 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.02 0.00 -0.02 -0.09 0.01 0.00 0.08 0.03 2 13 -0.07 -0.06 -0.01 -0.06 0.06 0.00 -0.07 -0.04 0.03 3 13 -0.03 0.08 0.01 0.08 0.02 -0.01 0.07 -0.04 0.03 4 17 -0.08 -0.04 -0.34 -0.01 -0.02 -0.09 0.02 0.01 0.22 5 17 -0.06 0.02 0.25 0.05 -0.04 -0.25 -0.02 0.01 0.22 6 17 -0.01 -0.02 0.09 0.00 -0.09 0.34 0.00 -0.03 0.22 7 17 -0.13 0.02 0.06 0.04 0.08 0.23 0.00 -0.12 -0.24 8 17 0.00 -0.11 0.17 -0.10 -0.05 -0.17 -0.11 0.06 -0.24 9 17 0.05 0.07 -0.23 0.09 -0.10 -0.06 0.11 0.06 -0.24 10 35 0.48 -0.11 0.01 -0.13 -0.41 0.04 0.00 0.45 0.00 11 35 -0.09 0.46 0.03 0.44 0.15 -0.03 0.39 -0.23 0.00 12 35 -0.29 -0.32 -0.04 -0.34 0.36 -0.01 -0.39 -0.23 0.00 4 5 6 A2 E E Frequencies -- 49.0107 67.7898 67.7900 Red. masses -- 51.9348 44.6304 44.6303 Frc consts -- 0.0735 0.1208 0.1208 IR Inten -- 0.0000 0.4629 0.4631 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.00 0.00 0.20 0.01 -0.06 -0.05 0.03 -0.24 2 13 0.04 -0.07 0.00 0.06 -0.03 0.24 -0.09 0.17 0.06 3 13 0.04 0.07 0.00 0.09 0.11 -0.18 0.05 0.14 0.18 4 17 -0.04 0.08 0.00 0.27 0.14 -0.05 0.04 0.09 -0.01 5 17 -0.04 -0.08 0.00 0.21 -0.08 0.04 -0.17 0.14 -0.04 6 17 0.09 0.00 0.00 0.05 0.08 0.01 -0.01 0.30 0.05 7 17 -0.43 0.00 0.00 0.43 0.00 -0.08 -0.12 -0.01 -0.30 8 17 0.22 0.38 0.00 0.15 0.28 -0.22 0.16 0.27 0.22 9 17 0.22 -0.38 0.00 0.05 -0.10 0.30 -0.22 0.37 0.08 10 35 0.36 0.00 0.00 -0.12 -0.08 -0.06 0.03 -0.30 -0.22 11 35 -0.18 -0.31 0.00 -0.24 0.03 -0.16 0.15 -0.19 0.16 12 35 -0.18 0.31 0.00 -0.28 -0.12 0.22 -0.01 -0.15 0.06 7 8 9 E E A1 Frequencies -- 83.3988 83.3996 93.0005 Red. masses -- 35.4262 35.4262 38.9339 Frc consts -- 0.1452 0.1452 0.1984 IR Inten -- 1.2676 1.2673 1.6700 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 -0.03 0.03 0.10 -0.01 0.01 0.00 0.05 -0.05 2 13 -0.06 0.08 -0.01 -0.01 -0.04 -0.03 -0.05 -0.03 -0.05 3 13 0.06 0.05 -0.02 0.02 0.07 0.02 0.05 -0.03 -0.05 4 17 0.11 0.08 0.09 0.45 0.25 0.32 -0.06 -0.04 -0.18 5 17 -0.32 0.20 0.24 0.33 -0.18 -0.24 0.06 -0.04 -0.18 6 17 0.00 0.51 -0.32 0.02 0.14 -0.09 0.00 0.07 -0.18 7 17 0.12 -0.15 -0.12 -0.45 -0.04 -0.03 0.00 0.36 0.36 8 17 -0.07 -0.34 0.09 -0.26 -0.23 -0.09 0.31 -0.18 0.36 9 17 0.19 -0.41 0.03 -0.19 0.03 0.12 -0.31 -0.18 0.36 10 35 -0.02 -0.06 0.03 0.06 -0.02 0.01 0.00 0.16 -0.06 11 35 0.06 0.02 -0.02 -0.01 0.06 0.02 0.14 -0.08 -0.06 12 35 -0.05 0.05 -0.01 -0.04 -0.04 -0.03 -0.14 -0.08 -0.06 10 11 12 E E E Frequencies -- 93.9694 93.9699 143.0575 Red. masses -- 38.6599 38.6599 37.2609 Frc consts -- 0.2011 0.2011 0.4493 IR Inten -- 1.0648 1.0656 24.1623 Atom AN X Y Z X Y Z X Y Z 1 13 0.04 0.05 -0.05 -0.01 0.20 -0.19 0.03 -0.39 -0.13 2 13 0.18 0.09 0.19 0.03 0.06 0.05 -0.04 -0.15 0.03 3 13 0.14 -0.05 -0.14 -0.11 0.10 0.14 0.21 -0.21 0.09 4 17 0.05 0.00 -0.20 -0.04 0.09 -0.05 0.18 -0.22 0.05 5 17 0.06 0.05 0.14 0.01 0.08 -0.14 -0.22 -0.12 0.14 6 17 0.10 0.01 0.05 -0.03 0.04 0.20 0.08 0.18 -0.19 7 17 -0.39 0.13 0.05 0.11 0.49 0.18 -0.04 0.01 0.45 8 17 0.17 -0.43 0.13 -0.45 -0.07 -0.13 0.05 0.10 -0.33 9 17 0.37 0.34 -0.18 0.31 -0.28 -0.05 -0.07 0.14 -0.12 10 35 -0.17 0.00 -0.05 0.04 -0.02 -0.20 -0.02 0.08 -0.23 11 35 -0.07 -0.10 -0.14 -0.05 -0.11 0.14 -0.03 0.07 0.17 12 35 -0.04 0.03 0.20 0.08 -0.15 0.05 -0.01 0.07 0.06 13 14 15 E ?A ?A Frequencies -- 143.0579 146.2085 146.2095 Red. masses -- 37.2607 35.0841 35.0841 Frc consts -- 0.4493 0.4419 0.4419 IR Inten -- 24.1639 1.2327 1.2317 Atom AN X Y Z X Y Z X Y Z 1 13 0.11 0.11 0.03 -0.08 -0.24 0.09 -0.30 0.06 -0.02 2 13 0.36 0.17 -0.13 -0.21 0.23 -0.02 0.17 0.19 0.09 3 13 0.29 -0.07 0.09 0.26 0.10 -0.07 0.04 -0.28 -0.07 4 17 -0.11 -0.15 -0.19 0.07 0.02 -0.14 -0.23 -0.14 0.54 5 17 -0.01 0.25 0.14 -0.17 0.09 -0.39 -0.16 0.11 -0.39 6 17 0.29 -0.05 0.05 0.00 0.27 0.54 0.01 -0.07 -0.14 7 17 -0.16 0.00 -0.12 0.01 -0.23 0.14 0.03 0.06 -0.04 8 17 -0.07 -0.09 -0.33 0.14 -0.10 -0.10 0.16 -0.06 -0.10 9 17 -0.03 0.03 0.45 -0.04 -0.06 -0.04 0.21 0.11 0.14 10 35 -0.06 -0.02 0.06 0.03 0.10 0.08 0.12 -0.03 -0.02 11 35 -0.08 -0.01 0.17 -0.11 -0.04 -0.06 -0.02 0.11 -0.06 12 35 -0.08 -0.03 -0.23 0.08 -0.09 -0.02 -0.07 -0.08 0.08 16 17 18 ?A ?A A1 Frequencies -- 146.5774 148.7760 192.4896 Red. masses -- 37.2482 30.5956 33.3494 Frc consts -- 0.4715 0.3990 0.7280 IR Inten -- 5.5282 0.0000 0.5252 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.11 -0.10 0.45 0.00 0.00 0.00 0.35 -0.01 2 13 -0.10 -0.06 -0.10 -0.23 0.39 0.00 -0.30 -0.17 -0.01 3 13 0.10 -0.06 -0.10 -0.23 -0.39 0.00 0.30 -0.17 -0.01 4 17 0.28 0.16 0.37 0.13 -0.22 0.00 -0.24 -0.14 0.06 5 17 -0.28 0.16 0.37 0.13 0.22 0.00 0.24 -0.14 0.06 6 17 0.00 -0.32 0.37 -0.25 0.00 0.00 0.00 0.27 0.06 7 17 0.00 0.22 0.01 -0.24 0.00 0.00 0.00 0.26 -0.24 8 17 0.19 -0.11 0.01 0.12 0.21 0.00 0.22 -0.13 -0.24 9 17 -0.19 -0.11 0.01 0.12 -0.21 0.00 -0.22 -0.13 -0.24 10 35 0.00 -0.06 -0.13 -0.07 0.00 0.00 0.00 -0.05 0.08 11 35 -0.05 0.03 -0.13 0.03 0.06 0.00 -0.04 0.03 0.08 12 35 0.05 0.03 -0.13 0.03 -0.06 0.00 0.04 0.03 0.08 19 20 21 A1 E E Frequencies -- 237.7772 291.0822 291.0840 Red. masses -- 39.8677 36.8303 36.8304 Frc consts -- 1.3280 1.8386 1.8386 IR Inten -- 1.1051 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.11 0.03 -0.07 -0.09 0.16 0.26 -0.03 0.04 2 13 0.10 0.06 0.03 -0.15 0.21 -0.04 -0.05 -0.11 -0.16 3 13 -0.10 0.06 0.03 0.16 0.13 -0.12 0.04 0.20 0.12 4 17 -0.35 -0.20 0.28 -0.32 0.43 0.04 -0.13 -0.24 0.14 5 17 0.35 -0.20 0.28 0.34 0.25 0.10 0.05 0.42 -0.10 6 17 0.00 0.41 0.28 -0.14 -0.23 -0.14 0.53 -0.06 -0.04 7 17 0.00 -0.12 0.14 0.02 -0.29 0.18 -0.07 -0.08 0.05 8 17 -0.10 0.06 0.14 0.16 -0.15 -0.13 -0.21 0.06 0.13 9 17 0.10 0.06 0.14 -0.03 -0.10 -0.05 -0.26 -0.13 -0.18 10 35 0.00 -0.03 -0.20 0.00 -0.02 -0.21 -0.01 0.00 -0.06 11 35 -0.02 0.01 -0.20 0.01 -0.01 0.15 -0.02 0.00 -0.15 12 35 0.02 0.01 -0.20 0.00 -0.01 0.06 -0.02 -0.01 0.21 22 23 24 A2 E E Frequencies -- 301.5329 377.8135 377.8145 Red. masses -- 31.8060 29.5361 29.5361 Frc consts -- 1.7038 2.4840 2.4840 IR Inten -- 0.0000 340.8227 340.8152 Atom AN X Y Z X Y Z X Y Z 1 13 0.36 0.00 0.00 0.63 0.04 0.03 -0.17 0.14 0.10 2 13 -0.18 0.32 0.00 0.21 -0.08 -0.10 -0.28 0.57 -0.03 3 13 -0.18 -0.32 0.00 0.32 0.35 0.07 0.14 0.45 -0.07 4 17 -0.22 0.39 0.00 -0.21 -0.01 0.14 0.14 -0.35 0.04 5 17 -0.22 -0.39 0.00 -0.25 -0.17 -0.10 -0.02 -0.30 0.10 6 17 0.45 0.00 0.00 -0.37 -0.05 -0.04 0.10 -0.19 -0.14 7 17 0.05 0.00 0.00 -0.04 0.01 0.00 0.01 0.03 0.00 8 17 -0.03 -0.05 0.00 0.01 -0.04 0.00 -0.03 -0.01 0.00 9 17 -0.03 0.05 0.00 0.02 0.02 0.00 0.03 -0.03 0.00 10 35 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 11 35 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.02 12 35 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 0.01 25 26 27 E E A1 Frequencies -- 418.6301 418.6302 447.6120 Red. masses -- 30.2826 30.2826 30.0933 Frc consts -- 3.1268 3.1268 3.5524 IR Inten -- 91.1899 91.1667 125.1894 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.48 0.48 0.22 -0.13 -0.13 0.00 0.38 0.37 2 13 0.22 -0.13 -0.13 -0.39 -0.29 0.48 -0.33 -0.19 0.37 3 13 -0.39 0.03 -0.35 -0.22 0.32 -0.35 0.33 -0.19 0.37 4 17 0.10 -0.11 -0.03 -0.09 -0.10 0.10 0.06 0.04 -0.09 5 17 -0.13 -0.05 -0.08 -0.02 0.14 -0.08 -0.06 0.04 -0.09 6 17 0.04 0.12 0.10 0.15 -0.03 -0.03 0.00 -0.07 -0.09 7 17 -0.01 -0.17 0.10 -0.03 0.05 -0.03 0.00 -0.14 0.07 8 17 0.12 -0.04 -0.07 0.10 -0.08 -0.07 -0.12 0.07 0.07 9 17 -0.05 0.00 -0.03 0.14 0.09 0.10 0.12 0.07 0.07 10 35 0.00 -0.02 -0.16 0.00 0.01 0.04 0.00 -0.01 -0.12 11 35 0.01 0.00 0.12 0.01 -0.01 0.12 -0.01 0.01 -0.12 12 35 -0.01 0.00 0.04 0.02 0.01 -0.16 0.01 0.01 -0.12 28 29 30 E E A1 Frequencies -- 574.4487 574.4487 586.1442 Red. masses -- 29.4211 29.4211 29.2999 Frc consts -- 5.7202 5.7202 5.9310 IR Inten -- 102.6650 102.6786 281.5764 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.41 0.54 0.00 0.11 -0.15 0.00 -0.30 0.41 2 13 -0.09 -0.06 -0.15 0.35 0.20 0.54 0.26 0.15 0.41 3 13 0.26 -0.15 -0.40 0.26 -0.15 -0.40 -0.26 0.15 0.41 4 17 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 5 17 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 6 17 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 7 17 0.00 0.31 -0.24 0.00 -0.08 0.06 0.00 0.22 -0.17 8 17 -0.20 0.11 0.18 -0.20 0.11 0.18 0.19 -0.11 -0.17 9 17 0.07 0.04 0.06 -0.27 -0.15 -0.24 -0.19 -0.11 -0.17 10 35 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.05 11 35 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.05 12 35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -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 13 and mass 26.98154 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 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 35 and mass 78.91834 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 35 and mass 78.91834 Molecular mass: 527.51275 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X -0.30658 0.95184 0.00000 Y 0.95184 0.30658 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00746 0.00746 0.00601 Rotational constants (GHZ): 0.15554 0.15554 0.12519 Zero-point vibrational energy 39936.8 (Joules/Mol) 9.54512 (Kcal/Mol) Warning -- explicit consideration of 30 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.51 33.51 49.80 70.52 97.53 (Kelvin) 97.53 119.99 119.99 133.81 135.20 135.20 205.83 205.83 210.36 210.36 210.89 214.06 276.95 342.11 418.80 418.80 433.84 543.59 543.59 602.31 602.31 644.01 826.50 826.50 843.33 Zero-point correction= 0.015211 (Hartree/Particle) Thermal correction to Energy= 0.035196 Thermal correction to Enthalpy= 0.036140 Thermal correction to Gibbs Free Energy= -0.039487 Sum of electronic and zero-point Energies= -3528.605557 Sum of electronic and thermal Energies= -3528.585572 Sum of electronic and thermal Enthalpies= -3528.584628 Sum of electronic and thermal Free Energies= -3528.660255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.086 58.238 159.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.675 Rotational 0.889 2.981 33.733 Vibrational 20.308 52.276 80.762 Vibration 1 0.593 1.985 6.332 Vibration 2 0.593 1.985 6.332 Vibration 3 0.594 1.983 5.546 Vibration 4 0.595 1.978 4.857 Vibration 5 0.598 1.970 4.217 Vibration 6 0.598 1.970 4.217 Vibration 7 0.600 1.961 3.809 Vibration 8 0.600 1.961 3.809 Vibration 9 0.602 1.954 3.596 Vibration 10 0.603 1.954 3.576 Vibration 11 0.603 1.954 3.576 Vibration 12 0.616 1.910 2.763 Vibration 13 0.616 1.910 2.763 Vibration 14 0.617 1.907 2.721 Vibration 15 0.617 1.907 2.721 Vibration 16 0.617 1.906 2.716 Vibration 17 0.618 1.904 2.688 Vibration 18 0.634 1.850 2.204 Vibration 19 0.656 1.783 1.819 Vibration 20 0.687 1.690 1.468 Vibration 21 0.687 1.690 1.468 Vibration 22 0.694 1.671 1.408 Vibration 23 0.748 1.517 1.048 Vibration 24 0.748 1.517 1.048 Vibration 25 0.781 1.430 0.897 Vibration 26 0.781 1.430 0.897 Vibration 27 0.807 1.366 0.803 Vibration 28 0.931 1.087 0.496 Vibration 29 0.931 1.087 0.496 Vibration 30 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.145438D+19 18.162678 41.821111 Total V=0 0.144309D+26 25.159292 57.931412 Vib (Bot) 0.580972D+03 2.764155 6.364703 Vib (Bot) 1 0.889367D+01 0.949081 2.185340 Vib (Bot) 2 0.889348D+01 0.949072 2.185319 Vib (Bot) 3 0.598042D+01 0.776731 1.788490 Vib (Bot) 4 0.421832D+01 0.625140 1.439437 Vib (Bot) 5 0.304329D+01 0.483343 1.112938 Vib (Bot) 6 0.304328D+01 0.483342 1.112935 Vib (Bot) 7 0.246806D+01 0.392355 0.903430 Vib (Bot) 8 0.246803D+01 0.392351 0.903421 Vib (Bot) 9 0.220962D+01 0.344318 0.792822 Vib (Bot) 10 0.218646D+01 0.339741 0.782282 Vib (Bot) 11 0.218645D+01 0.339739 0.782277 Vib (Bot) 12 0.142017D+01 0.152341 0.350778 Vib (Bot) 13 0.142017D+01 0.152340 0.350776 Vib (Bot) 14 0.138835D+01 0.142498 0.328114 Vib (Bot) 15 0.138834D+01 0.142495 0.328107 Vib (Bot) 16 0.138471D+01 0.141359 0.325490 Vib (Bot) 17 0.136339D+01 0.134621 0.309977 Vib (Bot) 18 0.103880D+01 0.016532 0.038065 Vib (Bot) 19 0.825473D+00 -0.083297 -0.191799 Vib (Bot) 20 0.656585D+00 -0.182709 -0.420702 Vib (Bot) 21 0.656581D+00 -0.182712 -0.420709 Vib (Bot) 22 0.630155D+00 -0.200553 -0.461790 Vib (Bot) 23 0.479288D+00 -0.319403 -0.735453 Vib (Bot) 24 0.479286D+00 -0.319405 -0.735457 Vib (Bot) 25 0.419877D+00 -0.376878 -0.867794 Vib (Bot) 26 0.419877D+00 -0.376878 -0.867794 Vib (Bot) 27 0.383857D+00 -0.415830 -0.957484 Vib (Bot) 28 0.266740D+00 -0.573912 -1.321481 Vib (Bot) 29 0.266740D+00 -0.573912 -1.321481 Vib (Bot) 30 0.258372D+00 -0.587754 -1.353354 Vib (V=0) 0.576461D+10 9.760770 22.475003 Vib (V=0) 1 0.940772D+01 0.973484 2.241530 Vib (V=0) 2 0.940753D+01 0.973476 2.241510 Vib (V=0) 3 0.650128D+01 0.812999 1.871999 Vib (V=0) 4 0.474785D+01 0.676497 1.557692 Vib (V=0) 5 0.358409D+01 0.554379 1.276504 Vib (V=0) 6 0.358408D+01 0.554377 1.276501 Vib (V=0) 7 0.301819D+01 0.479747 1.104658 Vib (V=0) 8 0.301817D+01 0.479744 1.104651 Vib (V=0) 9 0.276549D+01 0.441772 1.017217 Vib (V=0) 10 0.274290D+01 0.438210 1.009015 Vib (V=0) 11 0.274289D+01 0.438208 1.009011 Vib (V=0) 12 0.200562D+01 0.302249 0.695953 Vib (V=0) 13 0.200562D+01 0.302248 0.695951 Vib (V=0) 14 0.197564D+01 0.295707 0.680891 Vib (V=0) 15 0.197563D+01 0.295705 0.680887 Vib (V=0) 16 0.197222D+01 0.294955 0.679158 Vib (V=0) 17 0.195219D+01 0.290521 0.668950 Vib (V=0) 18 0.165287D+01 0.218238 0.502512 Vib (V=0) 19 0.146509D+01 0.165865 0.381919 Vib (V=0) 20 0.132529D+01 0.122311 0.281632 Vib (V=0) 21 0.132529D+01 0.122310 0.281629 Vib (V=0) 22 0.130442D+01 0.115418 0.265760 Vib (V=0) 23 0.119262D+01 0.076501 0.176149 Vib (V=0) 24 0.119261D+01 0.076500 0.176148 Vib (V=0) 25 0.115291D+01 0.061797 0.142293 Vib (V=0) 26 0.115291D+01 0.061797 0.142292 Vib (V=0) 27 0.113035D+01 0.053215 0.122531 Vib (V=0) 28 0.106670D+01 0.028043 0.064571 Vib (V=0) 29 0.106670D+01 0.028043 0.064571 Vib (V=0) 30 0.106281D+01 0.026456 0.060917 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.476217D+09 8.677805 19.981384 Rotational 0.525676D+07 6.720718 15.475024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000002456 -0.000004420 2 13 0.000002127 -0.000001228 -0.000004420 3 13 -0.000002127 -0.000001228 -0.000004420 4 17 -0.000001682 0.000000971 0.000002216 5 17 0.000001682 0.000000971 0.000002216 6 17 0.000000000 -0.000001942 0.000002216 7 17 0.000000000 0.000000409 0.000001120 8 17 -0.000000354 -0.000000205 0.000001120 9 17 0.000000354 -0.000000205 0.000001120 10 35 0.000000000 -0.000000491 0.000001084 11 35 0.000000425 0.000000245 0.000001084 12 35 -0.000000425 0.000000245 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004420 RMS 0.000001758 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 --- 0.00129 0.00129 0.00274 0.00530 0.00810 Eigenvalues --- 0.00810 0.00944 0.00944 0.01405 0.01406 Eigenvalues --- 0.01406 0.02651 0.02901 0.02901 0.03064 Eigenvalues --- 0.03160 0.03161 0.04830 0.09035 0.11145 Eigenvalues --- 0.12341 0.12341 0.16273 0.16273 0.23337 Eigenvalues --- 0.23337 0.26071 0.38392 0.38392 0.39863 Angle between quadratic step and forces= 60.28 degrees. ClnCor: largest displacement from symmetrization is 4.18D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 8. TrRot= 0.000000 0.000000 0.000002 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 4.37377 0.00000 0.00000 0.00002 0.00002 4.37379 Z1 1.04214 0.00000 0.00000 -0.00002 -0.00002 1.04213 X2 3.78780 0.00000 0.00000 0.00001 0.00001 3.78781 Y2 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18689 Z2 1.04214 0.00000 0.00000 -0.00002 -0.00002 1.04213 X3 -3.78780 0.00000 0.00000 -0.00001 -0.00001 -3.78781 Y3 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18689 Z3 1.04214 0.00000 0.00000 -0.00002 -0.00002 1.04213 X4 -3.34024 0.00000 0.00000 -0.00001 -0.00001 -3.34025 Y4 1.92849 0.00000 0.00000 0.00001 0.00001 1.92849 Z4 2.38609 0.00000 0.00000 0.00004 0.00004 2.38613 X5 3.34024 0.00000 0.00000 0.00001 0.00001 3.34025 Y5 1.92849 0.00000 0.00000 0.00001 0.00001 1.92849 Z5 2.38609 0.00000 0.00000 0.00004 0.00004 2.38613 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.85698 0.00000 0.00000 -0.00001 -0.00001 -3.85699 Z6 2.38609 0.00000 0.00000 0.00004 0.00004 2.38613 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 7.50793 0.00000 0.00000 0.00002 0.00002 7.50795 Z7 3.45786 0.00000 0.00000 -0.00001 -0.00001 3.45785 X8 -6.50206 0.00000 0.00000 -0.00001 -0.00001 -6.50207 Y8 -3.75397 0.00000 0.00000 -0.00001 -0.00001 -3.75397 Z8 3.45786 0.00000 0.00000 -0.00001 -0.00001 3.45785 X9 6.50206 0.00000 0.00000 0.00001 0.00001 6.50207 Y9 -3.75397 0.00000 0.00000 -0.00001 -0.00001 -3.75397 Z9 3.45786 0.00000 0.00000 -0.00001 -0.00001 3.45785 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 4.77316 0.00000 0.00000 -0.00006 -0.00006 4.77310 Z10 -3.22557 0.00000 0.00000 -0.00002 -0.00001 -3.22559 X11 -4.13368 0.00000 0.00000 0.00005 0.00005 -4.13363 Y11 -2.38658 0.00000 0.00000 0.00003 0.00003 -2.38655 Z11 -3.22557 0.00000 0.00000 -0.00002 -0.00001 -3.22559 X12 4.13368 0.00000 0.00000 -0.00005 -0.00005 4.13363 Y12 -2.38658 0.00000 0.00000 0.00003 0.00003 -2.38655 Z12 -3.22557 0.00000 0.00000 -0.00002 -0.00001 -3.22559 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.625972D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al3Br3Cl6\SCAN-USER-1\18-Dec-2014 \0\\# freq b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo= read gfinput\\Al3Cl6Br3 frequency\\0,1\Al,-0.0000000012,2.3145,0.55147 912\Al,2.0044157977,-1.157249999,0.55147912\Al,-2.0044157965,-1.157250 001,0.55147912\Cl,-1.7675789107,1.0205121587,1.26266312\Cl,1.767578909 7,1.0205121605,1.26266312\Cl,0.0000000011,-2.0410243193,1.26266312\Cl, -0.0000000021,3.973026,1.82982112\Cl,-3.4407414449,-1.9865130018,1.829 82112\Cl,3.4407414469,-1.9865129982,1.82982112\Br,-0.0000000013,2.5258 48,-1.70689888\Br,-2.1874485334,-1.2629240011,-1.70689888\Br,2.1874485 348,-1.2629239989,-1.70689888\\Version=ES64L-G09RevD.01\State=1-A1\HF= -3528.6207678\RMSD=3.830e-09\RMSF=1.758e-06\ZeroPoint=0.0152111\Therma l=0.0351955\Dipole=0.,0.,0.5126815\DipoleDeriv=1.7511342,0.,0.,0.,2.12 9947,0.1136016,0.,-0.1856496,1.7714083,2.0352143,-0.1640053,0.098374,- 0.1639959,1.8457992,-0.0568059,-0.1606396,0.0928233,1.7713295,2.035214 3,0.1640053,-0.098374,0.1639959,1.8457992,-0.0568059,0.1606396,0.09282 33,1.7713295,-0.7048283,-0.4543019,0.1004752,-0.4541895,-1.2293066,-0. 0579933,0.0782674,-0.0450922,-0.4193809,-0.7048283,0.4543019,-0.100475 2,0.4541895,-1.2293066,-0.0579933,-0.0782674,-0.0450922,-0.4193809,-1. 4916024,-0.0000196,-0.000007,0.0000366,-0.442552,0.1160271,-0.0000413, 0.0903385,-0.419376,-0.3660245,0.,0.,0.,-0.8738029,-0.3004245,0.,-0.33 68375,-0.5944564,-0.746863,-0.2198552,0.2601681,-0.2198767,-0.4929776, 0.1502232,0.2916579,0.1683811,-0.5944282,-0.746863,0.2198552,-0.260168 1,0.2198767,-0.4929776,0.1502232,-0.2916579,0.1683811,-0.5944282,-0.31 4929,0.,0.,0.,-0.3921109,0.0477637,0.,0.1607499,-0.7575661,-0.3727899, -0.0334108,-0.0413676,-0.0334195,-0.3342186,-0.0239019,-0.1390899,-0.0 80377,-0.7575216,-0.3727899,0.0334108,0.0413676,0.0334195,-0.3342186,- 0.0239019,0.1390899,-0.080377,-0.7575216\Polar=155.8317579,0.,155.8120 216,0.,0.0031733,172.7137623\PG=C03V [3SGV(Al1Br1Cl2)]\NImag=0\\0.0865 0453,0.,0.16148811,0.,0.04685655,0.21880371,0.00538735,0.00466147,0.00 056789,0.14274221,0.02164616,-0.00980136,0.00667487,-0.03246884,0.1052 5043,0.00606455,-0.00284562,0.00751765,0.04057897,-0.02342828,0.218803 71,0.00538735,-0.00466147,-0.00056789,-0.01739572,-0.00849234,0.005496 66,0.14274221,-0.02164616,-0.00980136,0.00667487,0.00849234,0.01298171 ,-0.00382924,0.03246884,0.10525043,-0.00606455,-0.00284562,0.00751765, -0.00549666,-0.00382924,0.00751765,-0.04057897,-0.02342828,0.21880371, -0.03568658,-0.01914517,0.01431411,-0.00101053,-0.00498647,-0.00088412 ,-0.01082660,0.00594670,0.00435964,0.05828962,-0.00840715,-0.01844725, 0.00323068,-0.00498630,-0.00676807,0.00051004,-0.00479179,-0.04330769, -0.01401183,0.02527566,0.08747806,0.01782613,0.00906762,-0.01642030,0. 00029538,-0.00017040,-0.00119733,0.00106040,-0.01997258,-0.01642051,-0 .01972280,0.01138778,0.03357443,-0.03568658,0.01914517,-0.01431411,-0. 01082660,-0.00594670,-0.00435964,-0.00101053,0.00498647,0.00088412,-0. 01009364,-0.00225508,-0.00087019,0.05828962,0.00840715,-0.01844725,0.0 0323068,0.00479179,-0.04330769,-0.01401183,0.00498630,-0.00676807,0.00 051004,0.00225508,0.00529098,0.00038594,-0.02527566,0.08747806,-0.0178 2613,0.00906762,-0.01642030,-0.00106040,-0.01997258,-0.01642051,-0.000 29538,-0.00017040,-0.00119733,0.00087019,0.00038594,0.00153738,0.01972 280,0.01138778,0.03357443,-0.00964702,0.00000002,0.00000035,-0.0346873 3,-0.00898421,0.00995479,-0.03468759,0.00898392,-0.00995490,0.00144511 ,0.00891701,-0.00076949,0.00144542,-0.00891719,0.00076955,0.10207031,0 .00000019,0.00186842,-0.00102069,-0.01972269,-0.01944696,0.01078147,0. 01972194,-0.01944624,0.01078104,0.00440688,-0.00624741,0.00056060,-0.0 0440709,-0.00624735,0.00056052,0.00000114,0.04369737,-0.00000012,0.000 34101,-0.00119733,0.01676656,0.01090463,-0.01642051,-0.01676585,0.0109 0408,-0.01642030,0.00010076,-0.00094658,0.00153736,-0.00010065,-0.0009 4671,0.00153734,-0.00000071,-0.02277434,0.03357443,-0.00881967,0.,0.,- 0.00100464,-0.00307751,-0.00094807,-0.00100464,0.00307751,0.00094807,- 0.00105465,-0.00731264,-0.00215858,-0.00105465,0.00731264,0.00215858,0 .00145162,-0.00000004,0.00000003,0.00916004,0.,-0.10177695,-0.07309356 ,-0.00026889,0.00329783,0.00111764,0.00026889,0.00329783,0.00111764,-0 .00360260,-0.00865010,-0.00302125,0.00360260,-0.00865010,-0.00302125,- 0.00000002,-0.00048982,-0.00005155,0.,0.11473687,0.,-0.07168416,-0.067 13995,-0.00025499,0.00058020,-0.00051023,0.00025499,0.00058020,-0.0005 1023,-0.00045909,-0.00113567,0.00119319,0.00045909,-0.00113567,0.00119 319,0.,-0.00015011,0.00017739,0.,0.07865442,0.06993773,0.00077318,0.00 129532,-0.00049387,0.00367125,0.00243073,-0.00144194,-0.07853763,-0.04 025168,0.06330088,-0.00202470,-0.00416275,0.00153722,-0.00000443,-0.00 084068,0.00004466,-0.01147768,-0.00241514,0.00369577,-0.00012808,-0.00 060489,-0.00022793,0.08834266,0.00410393,0.00152001,-0.00137988,-0.000 37788,-0.00137806,0.00026223,-0.04025168,-0.03205899,0.03654678,-0.007 87326,-0.00768005,0.00338040,-0.00084069,0.00096624,0.00002575,0.00129 491,0.00177292,-0.00035876,-0.00065432,-0.00085508,-0.00022135,0.04571 611,0.03555425,-0.00037498,-0.00051093,-0.00051023,-0.00062997,-0.0000 6927,-0.00051023,0.06208030,0.03584208,-0.06713995,0.00075371,0.000965 53,0.00119336,0.00013000,0.00007506,0.00017739,0.00121306,0.00017025,0 .00119319,0.00007773,0.00030807,0.00026107,-0.06811672,-0.03932721,0.0 6993773,0.00077318,-0.00129532,0.00049387,-0.07853763,0.04025168,-0.06 330088,0.00367125,-0.00243073,0.00144194,-0.00000443,0.00084068,-0.000 04466,-0.00202470,0.00416275,-0.00153722,-0.01147796,0.00241542,-0.003 69612,-0.00012808,0.00060489,0.00022793,-0.00121859,0.00002472,0.00030 566,0.08834266,-0.00410393,0.00152001,-0.00137988,0.04025168,-0.032058 99,0.03654678,0.00037788,-0.00137805,0.00026223,0.00084069,0.00096624, 0.00002575,0.00787326,-0.00768005,0.00338040,-0.00129509,0.00177320,-0 .00035893,0.00065432,-0.00085508,-0.00022135,-0.00002472,0.00023543,-0 .00008672,-0.04571611,0.03555425,0.00037498,-0.00051093,-0.00051023,-0 .06208030,0.03584208,-0.06713995,0.00062997,-0.00006927,-0.00051023,-0 .00013000,0.00007506,0.00017739,-0.00075371,0.00096553,0.00119336,-0.0 0121303,0.00016997,0.00119336,-0.00007773,0.00030807,0.00026107,-0.000 30566,-0.00008672,0.00026107,0.06811672,-0.03932721,0.06993773,-0.0076 6011,0.,0.,-0.00077847,-0.00209709,-0.00010289,-0.00077847,0.00209709, 0.00010289,-0.00094857,-0.00326485,0.00392488,-0.00094857,0.00326485,- 0.00392488,0.00119344,-0.00000004,0.00000001,0.00235513,0.,0.,-0.00004 817,-0.00040005,0.00007466,-0.00004817,0.00040005,-0.00007466,0.007793 68,0.,-0.00970593,0.01004967,-0.00055535,0.00090759,-0.00033527,0.0005 5535,0.00090759,-0.00033527,-0.00201584,-0.00038695,0.00358684,0.00201 584,-0.00038695,0.00358684,0.,-0.00019066,0.00007571,0.,0.00064987,-0. 00497603,-0.00022074,-0.00019075,0.00016170,0.00022074,-0.00019075,0.0 0016170,0.,0.01034620,0.,0.00887125,-0.12552838,0.00061534,-0.00312735 ,-0.00305617,-0.00061534,-0.00312735,-0.00305617,0.00281513,0.00447145 ,-0.00281261,-0.00281513,0.00447145,-0.00281261,-0.00000035,0.00051654 ,0.00045049,0.,-0.00116153,-0.00545820,0.00029634,0.00064332,0.0002974 0,-0.00029634,0.00064332,0.00029740,0.,-0.01208362,0.13893255,-0.00066 247,0.00062232,0.00034179,0.00163461,0.00083784,0.00023891,-0.00919448 ,-0.00088587,-0.00870327,0.00175929,-0.00045265,-0.00114391,0.00015538 ,-0.00059932,-0.00006556,-0.00281396,0.00093886,-0.00506873,0.00011371 ,-0.00012728,-0.00010270,0.00107619,-0.00073840,0.00430936,-0.00042391 ,0.00000380,-0.00017736,-0.00006588,-0.00066377,-0.00002827,0.00970807 ,0.00216406,0.00079159,0.00007853,-0.00070390,-0.00150549,0.00025673,- 0.00088587,-0.00817157,-0.00502484,-0.00170158,-0.00309480,-0.00519239 ,-0.00059936,0.00084741,-0.00003786,0.00218787,0.00147844,0.00160562,- 0.00030659,-0.00035262,-0.00014550,-0.00073840,0.00192881,0.00248801,0 .00018311,0.00018499,-0.00001619,-0.00074570,-0.00087964,-0.00005875,0 .00110527,0.00843181,0.00240070,0.00209658,-0.00305617,0.00301604,0.00 103077,-0.00305617,-0.00768272,-0.00443562,-0.12552838,-0.00246494,-0. 00467407,-0.00281268,-0.00044751,-0.00025797,0.00045049,-0.00527995,0. 00020225,-0.00281261,-0.00040896,-0.00057830,0.00029740,0.00100591,0.0 0058076,-0.00545820,-0.00070531,-0.00006502,0.00029740,0.00003674,0.00 005386,0.00137324,0.01046472,0.00604181,0.13893255,-0.00066247,-0.0006 2232,-0.00034179,-0.00919448,0.00088587,0.00870327,0.00163461,-0.00083 784,-0.00023891,0.00015538,0.00059932,0.00006556,0.00175929,0.00045265 ,0.00114391,-0.00281409,-0.00093886,0.00506869,0.00011371,0.00012728,0 .00010270,-0.00042391,-0.00000380,0.00017736,0.00107619,0.00073840,-0. 00430936,-0.00006588,0.00066377,0.00002827,-0.00128652,0.00004097,0.00 006501,0.00970807,-0.00216406,0.00079159,0.00007853,0.00088587,-0.0081 7157,-0.00502484,0.00070390,-0.00150549,0.00025673,0.00059936,0.000847 41,-0.00003786,0.00170158,-0.00309480,-0.00519239,-0.00218780,0.001478 58,0.00160554,0.00030659,-0.00035262,-0.00014550,-0.00018311,0.0001849 9,-0.00001619,0.00073840,0.00192881,0.00248801,0.00074570,-0.00087964, -0.00005875,-0.00004097,0.00034100,0.00000489,-0.00110527,0.00843181,- 0.00240070,0.00209658,-0.00305617,0.00768272,-0.00443562,-0.12552838,- 0.00301604,0.00103077,-0.00305617,0.00044751,-0.00025797,0.00045049,0. 00246494,-0.00467407,-0.00281268,0.00528033,0.00020233,-0.00281268,0.0 0040896,-0.00057830,0.00029740,0.00070531,-0.00006502,0.00029740,-0.00 100591,0.00058077,-0.00545820,-0.00003674,0.00005386,0.00137324,-0.000 06501,0.00000489,0.00137324,-0.01046472,0.00604181,0.13893255\\0.,-0.0 0000246,0.00000442,-0.00000213,0.00000123,0.00000442,0.00000213,0.0000 0123,0.00000442,0.00000168,-0.00000097,-0.00000222,-0.00000168,-0.0000 0097,-0.00000222,0.,0.00000194,-0.00000222,0.,-0.00000041,-0.00000112, 0.00000035,0.00000020,-0.00000112,-0.00000035,0.00000020,-0.00000112,0 .,0.00000049,-0.00000108,-0.00000042,-0.00000025,-0.00000108,0.0000004 2,-0.00000025,-0.00000108\\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 7 minutes 16.7 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 18 14:11:15 2014.