Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105467/Gau-11261.inp" -scrdir="/home/scan-user-1/run/105467/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11262. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773970.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------- SJL_Al2Cl4Br2_isomer5_frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.75232 -1.8288 0. Cl -2.75232 -1.8288 0. Al -1.73341 0. 0. Al 1.73341 0. 0. Cl 2.75232 1.8288 0. Br 0. 0. 1.78665 Br 0. 0. -1.78665 Cl -2.75232 1.8288 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 2.752319 -1.828798 0.000000 2 17 0 -2.752319 -1.828798 0.000000 3 13 0 -1.733408 0.000000 0.000000 4 13 0 1.733408 0.000000 0.000000 5 17 0 2.752319 1.828798 0.000000 6 35 0 0.000000 0.000000 1.786651 7 35 0 0.000000 0.000000 -1.786651 8 17 0 -2.752319 1.828798 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.504638 0.000000 3 Al 4.844197 2.093486 0.000000 4 Al 2.093486 4.844197 3.466816 0.000000 5 Cl 3.657597 6.609013 4.844197 2.093486 0.000000 6 Br 3.756579 3.756579 2.489342 2.489342 3.756579 7 Br 3.756579 3.756579 2.489342 2.489342 3.756579 8 Cl 6.609013 3.657597 2.093486 4.844197 5.504638 6 7 8 6 Br 0.000000 7 Br 3.573302 0.000000 8 Cl 3.756579 3.756579 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.752319 1.828798 0.000000 2 17 0 2.752319 1.828798 0.000000 3 13 0 1.733408 0.000000 0.000000 4 13 0 -1.733408 0.000000 0.000000 5 17 0 -2.752319 -1.828798 0.000000 6 35 0 0.000000 0.000000 1.786651 7 35 0 0.000000 0.000000 -1.786651 8 17 0 2.752319 -1.828798 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201258 0.2991206 0.2928767 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 17 No pseudopotential on this center. 6 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 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0244023091 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40632551 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919742. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.39D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.97D-02 2.97D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.94D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.20D-07 1.89D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.07D-09 8.05D-06. 5 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 7.08D-12 5.89D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 2.10D-14 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 92 with 12 vectors. Isotropic polarizability for W= 0.000000 107.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06248 -0.03018 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61070 Alpha virt. eigenvalues -- 0.61896 0.62566 0.62890 0.64003 0.67433 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98986 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21259 1.27166 1.27695 19.05616 19.81307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828146 0.000047 -0.004220 0.412310 -0.017305 -0.017817 2 Cl 0.000047 16.828146 0.412310 -0.004220 -0.000001 -0.017817 3 Al -0.004220 0.412310 11.303469 -0.036925 -0.004220 0.213340 4 Al 0.412310 -0.004220 -0.036925 11.303469 0.412310 0.213340 5 Cl -0.017305 -0.000001 -0.004220 0.412310 16.828146 -0.017817 6 Br -0.017817 -0.017817 0.213340 0.213340 -0.017817 6.815813 7 Br -0.017817 -0.017817 0.213340 0.213340 -0.017817 -0.047313 8 Cl -0.000001 -0.017305 0.412310 -0.004220 0.000047 -0.017817 7 8 1 Cl -0.017817 -0.000001 2 Cl -0.017817 -0.017305 3 Al 0.213340 0.412310 4 Al 0.213340 -0.004220 5 Cl -0.017817 0.000047 6 Br -0.047313 -0.017817 7 Br 6.815813 -0.017817 8 Cl -0.017817 16.828146 Mulliken charges: 1 1 Cl -0.183342 2 Cl -0.183342 3 Al 0.490595 4 Al 0.490595 5 Cl -0.183342 6 Br -0.123911 7 Br -0.123911 8 Cl -0.183342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183342 2 Cl -0.183342 3 Al 0.490595 4 Al 0.490595 5 Cl -0.183342 6 Br -0.123911 7 Br -0.123911 8 Cl -0.183342 APT charges: 1 1 Cl -0.587964 2 Cl -0.587964 3 Al 1.847798 4 Al 1.847798 5 Cl -0.587964 6 Br -0.671870 7 Br -0.671870 8 Cl -0.587964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587964 2 Cl -0.587964 3 Al 1.847798 4 Al 1.847798 5 Cl -0.587964 6 Br -0.671870 7 Br -0.671870 8 Cl -0.587964 Electronic spatial extent (au): = 3338.6099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7089 YY= -114.1698 ZZ= -104.1848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3544 YY= -2.8153 ZZ= 7.1697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3549 YYYY= -1154.9859 ZZZZ= -708.5841 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2075 XXZZ= -580.3384 YYZZ= -317.4749 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500244023091D+02 E-N=-7.084723838667D+03 KE= 2.329846158551D+03 Symmetry AG KE= 6.165032469390D+02 Symmetry B1G KE= 4.348497184712D+02 Symmetry B2G KE= 6.651084690728D+01 Symmetry B3G KE= 4.698314734655D+01 Symmetry AU KE= 4.561554227086D+01 Symmetry B1U KE= 6.739550452859D+01 Symmetry B2U KE= 4.361651460175D+02 Symmetry B3U KE= 6.158230060705D+02 Exact polarizability: 125.324 0.000 105.381 0.000 0.000 90.427 Approx polarizability: 155.101 0.000 148.814 0.000 0.000 133.321 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8540 0.0035 0.0045 0.0051 1.3333 1.4385 Low frequencies --- 16.0760 63.6281 86.1151 Diagonal vibrational polarizability: 102.6609729 67.8001734 47.6021274 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 B2U AU B3G Frequencies -- 16.0760 63.6281 86.1151 Red. masses -- 41.0431 34.9689 47.7799 Frc consts -- 0.0062 0.0834 0.2088 IR Inten -- 0.3311 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 2 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 3 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 8 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 AG B1U B1G Frequencies -- 86.8515 107.7852 111.2472 Red. masses -- 36.1735 44.4489 32.7398 Frc consts -- 0.1608 0.3042 0.2387 IR Inten -- 0.0000 4.5420 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 2 17 -0.45 0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 3 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 4 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 6 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.7967 135.0077 138.3481 Red. masses -- 40.9017 47.2235 39.3031 Frc consts -- 0.3814 0.5071 0.4432 IR Inten -- 8.1115 0.0000 7.0332 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 2 17 0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 3 13 -0.14 0.00 0.00 0.00 0.00 0.29 0.00 0.34 0.00 4 13 -0.14 0.00 0.00 0.00 0.00 -0.29 0.00 0.34 0.00 5 17 0.35 -0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 7 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 8 17 0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7514 197.1583 241.1460 Red. masses -- 53.7077 30.8525 36.9734 Frc consts -- 0.8382 0.7066 1.2668 IR Inten -- 0.0000 0.0000 99.9881 Atom AN X Y Z X Y Z X Y Z 1 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 2 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 3 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 4 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.48 0.00 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 7 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 8 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.9086 341.3760 467.6449 Red. masses -- 36.4863 30.2255 30.5962 Frc consts -- 1.3105 2.0753 3.9423 IR Inten -- 0.0000 160.5778 346.1411 Atom AN X Y Z X Y Z X Y Z 1 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 2 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 3 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 4 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 5 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 6 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 7 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 16 17 18 AG B1G B2U Frequencies -- 494.2723 609.1694 617.3491 Red. masses -- 30.0697 29.1520 29.0941 Frc consts -- 4.3282 6.3737 6.5331 IR Inten -- 0.0000 0.0000 331.8607 Atom AN X Y Z X Y Z X Y Z 1 17 0.16 -0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 2 17 -0.16 -0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 3 13 0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 4 13 -0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 5 17 0.16 0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 6 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 17 -0.16 0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 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 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.816716033.490286162.12034 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29912 0.29288 Zero-point vibrational energy 25412.5 (Joules/Mol) 6.07372 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.13 91.55 123.90 124.96 155.08 (Kelvin) 160.06 180.99 194.25 199.05 234.16 283.67 346.95 355.25 491.16 672.84 711.15 876.46 888.23 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.033438 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383794 Sum of electronic and thermal Enthalpies= -2352.382850 Sum of electronic and thermal Free Energies= -2352.439764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.943 119.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.361 30.981 45.852 Vibration 1 0.593 1.986 7.068 Vibration 2 0.597 1.972 4.341 Vibration 3 0.601 1.959 3.746 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.308 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.009 Vibration 8 0.613 1.918 2.873 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.159 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.322 0.744 Vibration 16 0.850 1.263 0.673 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.240140D+16 15.380465 35.414829 Total V=0 0.680033D+20 19.832530 45.666088 Vib (Bot) 0.911398D+01 0.959708 2.209809 Vib (Bot) 1 0.128871D+02 1.110154 2.556225 Vib (Bot) 2 0.324405D+01 0.511088 1.176823 Vib (Bot) 3 0.238914D+01 0.378242 0.870934 Vib (Bot) 4 0.236859D+01 0.374491 0.862296 Vib (Bot) 5 0.190107D+01 0.278998 0.642417 Vib (Bot) 6 0.184056D+01 0.264950 0.610070 Vib (Bot) 7 0.162228D+01 0.210125 0.483830 Vib (Bot) 8 0.150810D+01 0.178430 0.410850 Vib (Bot) 9 0.147039D+01 0.167433 0.385529 Vib (Bot) 10 0.124111D+01 0.093812 0.216010 Vib (Bot) 11 0.101244D+01 0.005368 0.012361 Vib (Bot) 12 0.812696D+00 -0.090072 -0.207399 Vib (Bot) 13 0.791613D+00 -0.101487 -0.233682 Vib (Bot) 14 0.543458D+00 -0.264834 -0.609804 Vib (Bot) 15 0.361404D+00 -0.442008 -1.017760 Vib (Bot) 16 0.334202D+00 -0.475991 -1.096010 Vib (Bot) 17 0.242806D+00 -0.614741 -1.415493 Vib (Bot) 18 0.237547D+00 -0.624250 -1.437388 Vib (V=0) 0.258091D+06 5.411773 12.461068 Vib (V=0) 1 0.133968D+02 1.127000 2.595014 Vib (V=0) 2 0.378236D+01 0.577763 1.330348 Vib (V=0) 3 0.294090D+01 0.468480 1.078716 Vib (V=0) 4 0.292079D+01 0.465501 1.071855 Vib (V=0) 5 0.246572D+01 0.391944 0.902485 Vib (V=0) 6 0.240727D+01 0.381524 0.878492 Vib (V=0) 7 0.219758D+01 0.341945 0.787357 Vib (V=0) 8 0.208882D+01 0.319902 0.736601 Vib (V=0) 9 0.205308D+01 0.312405 0.719340 Vib (V=0) 10 0.183805D+01 0.264356 0.608703 Vib (V=0) 11 0.162917D+01 0.211967 0.488072 Vib (V=0) 12 0.145419D+01 0.162620 0.374447 Vib (V=0) 13 0.143630D+01 0.157244 0.362068 Vib (V=0) 14 0.123848D+01 0.092887 0.213881 Vib (V=0) 15 0.111694D+01 0.048029 0.110591 Vib (V=0) 16 0.110141D+01 0.041948 0.096589 Vib (V=0) 17 0.105584D+01 0.023597 0.054334 Vib (V=0) 18 0.105356D+01 0.022659 0.052175 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101646D+07 6.007089 13.831834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000159 0.000001651 0.000000000 2 17 -0.000000159 0.000001651 0.000000000 3 13 -0.000000064 0.000000000 0.000000000 4 13 0.000000064 0.000000000 0.000000000 5 17 0.000000159 -0.000001651 0.000000000 6 35 0.000000000 0.000000000 0.000000179 7 35 0.000000000 0.000000000 -0.000000179 8 17 -0.000000159 -0.000001651 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001651 RMS 0.000000680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00536 0.01025 0.01520 0.01535 Eigenvalues --- 0.02039 0.02457 0.02871 0.03284 0.04725 Eigenvalues --- 0.06390 0.09885 0.11511 0.15675 0.25880 Eigenvalues --- 0.28498 0.41513 0.42488 Angle between quadratic step and forces= 51.17 degrees. ClnCor: largest displacement from symmetrization is 9.66D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.76D-27 for atom 6. TrRot= 0.000000 0.000000 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 5.20113 0.00000 0.00000 0.00005 0.00005 5.20118 Y1 -3.45593 0.00000 0.00000 0.00003 0.00003 -3.45589 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -5.20113 0.00000 0.00000 -0.00005 -0.00005 -5.20118 Y2 -3.45593 0.00000 0.00000 0.00003 0.00003 -3.45589 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.27567 0.00000 0.00000 0.00000 0.00000 -3.27567 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.27567 0.00000 0.00000 0.00000 0.00000 3.27567 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.20113 0.00000 0.00000 0.00005 0.00005 5.20118 Y5 3.45593 0.00000 0.00000 -0.00003 -0.00003 3.45589 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 3.37628 0.00000 0.00000 0.00000 0.00000 3.37628 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -3.37628 0.00000 0.00000 0.00000 0.00000 -3.37628 X8 -5.20113 0.00000 0.00000 -0.00005 -0.00005 -5.20118 Y8 3.45593 0.00000 0.00000 -0.00003 -0.00003 3.45589 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.284329D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\SJL_Al2Cl4Br2_isomer5_frequency\\0,1\Cl,2.75231893,-1.82 879832,0.\Cl,-2.75231893,-1.82879832,0.\Al,-1.73340791,0.,0.\Al,1.7334 0791,0.,0.\Cl,2.75231893,1.82879832,0.\Br,0.,0.,1.78665096\Br,0.,0.,-1 .78665096\Cl,-2.75231893,1.82879832,0.\\Version=ES64L-G09RevD.01\State =1-AG\HF=-2352.4063255\RMSD=7.601e-09\RMSF=6.796e-07\ZeroPoint=0.00967 91\Thermal=0.0225318\Dipole=0.,0.,0.\DipoleDeriv=-0.6311733,0.248691,0 .,0.3668731,-0.8057715,0.,0.,0.,-0.3269477,-0.6311733,-0.248691,0.,-0. 3668731,-0.8057715,0.,0.,0.,-0.3269477,2.2629952,0.,0.,0.,1.8895825,0. ,0.,0.,1.3908158,2.2629952,0.,0.,0.,1.8895825,0.,0.,0.,1.3908158,-0.63 11733,-0.248691,0.,-0.3668731,-0.8057715,0.,0.,0.,-0.3269477,-1.000648 7,0.,0.,0.,-0.2780395,0.,0.,0.,-0.7369205,-1.0006487,0.,0.,0.,-0.27803 95,0.,0.,0.,-0.7369205,-0.6311733,0.248691,0.,0.3668731,-0.8057715,0., 0.,0.,-0.3269477\Polar=125.3236459,0.,105.38111,0.,0.,90.4269407\PG=D0 2H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\NImag=0\\0.04938277,-0.06951571 ,0.13423906,0.,0.,0.00799522,-0.00067814,0.00056504,0.,0.04938277,-0.0 0056504,0.00098757,0.,0.06951571,0.13423906,0.,0.,0.00062509,0.,0.,0.0 0799522,0.00273960,-0.00222069,0.,-0.04456554,-0.06150481,0.,0.1451540 7,0.00000184,-0.00135965,0.,-0.06420629,-0.12535440,0.,0.,0.26350766,0 .,0.,-0.00463185,0.,0.,-0.00901231,0.,0.,0.06606657,-0.04456554,0.0615 0481,0.,0.00273960,0.00222069,0.,-0.01548472,0.,0.,0.14515407,0.064206 29,-0.12535440,0.,-0.00000184,-0.00135965,0.,0.,0.00519579,0.,0.,0.263 50766,0.,0.,-0.00901231,0.,0.,-0.00463185,0.,0.,0.03218080,0.,0.,0.066 06657,0.00236511,0.00213312,0.,-0.00064629,-0.00056345,0.,0.00273960,- 0.00000184,0.,-0.04456554,-0.06420629,0.,0.04938277,-0.00213312,-0.007 70675,0.,-0.00056345,-0.00014607,0.,0.00222069,-0.00135965,0.,-0.06150 481,-0.12535440,0.,0.06951571,0.13423906,0.,0.,0.00276954,0.,0.,0.0007 5702,0.,0.,-0.00463185,0.,0.,-0.00901231,0.,0.,0.00799522,-0.00429875, 0.00348499,0.00510123,-0.00429875,-0.00348499,-0.00510123,-0.02300874, 0.,-0.00969347,-0.02300874,0.,0.00969347,-0.00429875,-0.00348499,0.005 10123,0.05672505,0.00372115,-0.00032989,-0.00260359,-0.00372115,-0.000 32989,-0.00260359,0.,-0.00763768,0.,0.,-0.00763768,0.,-0.00372115,-0.0 0032989,0.00260359,0.,0.01362656,0.00225272,-0.00068192,0.00074864,-0. 00225272,-0.00068192,0.00074864,-0.01896290,0.,-0.03547952,0.01896290, 0.,-0.03547952,0.00225272,0.00068192,0.00074864,0.,0.,0.08438452,-0.00 429875,0.00348499,-0.00510123,-0.00429875,-0.00348499,0.00510123,-0.02 300874,0.,0.00969347,-0.02300874,0.,-0.00969347,-0.00429875,-0.0034849 9,-0.00510123,0.00648745,0.,0.,0.05672505,0.00372115,-0.00032989,0.002 60359,-0.00372115,-0.00032989,0.00260359,0.,-0.00763768,0.,0.,-0.00763 768,0.,-0.00372115,-0.00032989,-0.00260359,0.,0.00296834,0.,0.,0.01362 656,-0.00225272,0.00068192,0.00074864,0.00225272,0.00068192,0.00074864 ,0.01896290,0.,-0.03547952,-0.01896290,0.,-0.03547952,-0.00225272,-0.0 0068192,0.00074864,0.,0.,-0.01642005,0.,0.,0.08438452,-0.00064629,0.00 056345,0.,0.00236511,-0.00213312,0.,-0.04456554,0.06420629,0.,0.002739 60,0.00000184,0.,-0.00067814,-0.00056504,0.,-0.00429875,0.00372115,-0. 00225272,-0.00429875,0.00372115,0.00225272,0.04938277,0.00056345,-0.00 014607,0.,0.00213312,-0.00770675,0.,0.06150481,-0.12535440,0.,-0.00222 069,-0.00135965,0.,0.00056504,0.00098757,0.,0.00348499,-0.00032989,0.0 0068192,0.00348499,-0.00032989,-0.00068192,-0.06951571,0.13423906,0.,0 .,0.00075702,0.,0.,0.00276954,0.,0.,-0.00901231,0.,0.,-0.00463185,0.,0 .,0.00062509,-0.00510123,0.00260359,0.00074864,0.00510123,-0.00260359, 0.00074864,0.,0.,0.00799522\\-0.00000016,-0.00000165,0.,0.00000016,-0. 00000165,0.,0.00000006,0.,0.,-0.00000006,0.,0.,-0.00000016,0.00000165, 0.,0.,0.,-0.00000018,0.,0.,0.00000018,0.00000016,0.00000165,0.\\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 26.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 13:56:22 2015.