Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89541/Gau-23083.inp" -scrdir="/home/scan-user-1/run/89541/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23084. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6649148.cx1b/rwf ---------------------------------------------------------- # b3lyp/gen geom=connectivity gfinput pop=full pseudo=read ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; --------------------- Isomer 5 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50396 -0.60918 -0.00004 Al -1.50398 0.60923 0.00004 Cl 1.74752 -2.68874 0.00002 Cl -1.74777 2.68877 -0.00002 Br 3.29218 0.79659 0. Cl -0.00001 0.00012 1.62732 Br -3.29207 -0.79672 -0.00001 Cl 0.00004 0.00009 -1.62729 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245332 0.000000 3 Cl 2.093782 4.631293 0.000000 4 Cl 4.631433 2.093784 6.413635 0.000000 5 Br 2.274627 4.799824 3.812281 5.383450 0.000000 6 Cl 2.298141 2.298033 3.596100 3.596071 3.757802 7 Br 4.799687 2.274629 5.383048 3.812279 6.774288 8 Cl 2.298026 2.298115 3.596066 3.596088 3.757755 6 7 8 6 Cl 0.000000 7 Br 3.757762 0.000000 8 Cl 3.254609 3.757777 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238438 0.2263811 0.1891301 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9694117112 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.73136 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00806 3 2PX -0.00003 0.00000 0.00000 0.00001 -0.00008 4 2PY 0.00001 0.00000 0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.00002 -0.00007 -0.00010 -0.00326 7 3PX 0.00055 0.00003 -0.00007 -0.00004 0.00055 8 3PY -0.00016 -0.00001 0.00023 -0.00023 0.00005 9 3PZ 0.00002 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 -0.00008 -0.00148 0.00221 -0.00024 11 4PX 0.00085 0.00004 0.00035 -0.00063 0.00047 12 4PY -0.00012 -0.00001 0.00123 -0.00048 0.00015 13 4PZ 0.00003 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 -0.00001 0.00015 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.00005 0.00000 0.00000 0.00000 17 5D+2 -0.00008 0.00000 0.00001 0.00001 0.00002 18 5D-2 0.00010 0.00001 0.00001 -0.00003 0.00015 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.67789 20 2S 0.00005 0.00000 0.00000 0.00003 0.00747 21 2PX 0.00003 0.00000 0.00000 0.00001 0.00007 22 2PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 -0.00002 -0.00008 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0.00000 0.00000 0.00160 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00265 122 5D-1 0.00000 0.00131 123 5D+2 0.00000 0.00000 0.00033 124 5D-2 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83723 7 3PX 0.44324 8 3PY 0.50333 9 3PZ 0.33156 10 4S -0.06849 11 4PX 0.07096 12 4PY 0.02798 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.07162 16 5D-1 0.05285 17 5D+2 0.08306 18 5D-2 0.08668 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83723 25 3PX 0.44323 26 3PY 0.50334 27 3PZ 0.33156 28 4S -0.06849 29 4PX 0.07097 30 4PY 0.02797 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.07163 34 5D-1 0.05285 35 5D+2 0.08306 36 5D-2 0.08668 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99156 40 2PY 1.98994 41 2PZ 1.99163 42 3S 1.40945 43 3PX 1.26791 44 3PY 1.11648 45 3PZ 1.25880 46 4S 0.52492 47 4PX 0.61307 48 4PY 0.37702 49 4PZ 0.63514 50 5D 0 0.00176 51 5D+1 0.00008 52 5D-1 0.00207 53 5D+2 0.00513 54 5D-2 0.00236 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99156 58 2PY 1.98994 59 2PZ 1.99163 60 3S 1.40945 61 3PX 1.26790 62 3PY 1.11648 63 3PZ 1.25880 64 4S 0.52492 65 4PX 0.61306 66 4PY 0.37703 67 4PZ 0.63514 68 5D 0 0.00176 69 5D+1 0.00008 70 5D-1 0.00207 71 5D+2 0.00513 72 5D-2 0.00236 73 5 Br 1S 0.48107 74 2S 1.47918 75 3PX 0.87994 76 3PY 0.92130 77 3PZ 0.96788 78 4PX 0.71445 79 4PY 0.78837 80 4PZ 0.91756 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99029 84 2PY 1.99166 85 2PZ 1.99077 86 3S 1.41453 87 3PX 1.18678 88 3PY 1.28867 89 3PZ 1.20444 90 4S 0.52858 91 4PX 0.47478 92 4PY 0.59798 93 4PZ 0.47993 94 5D 0 0.00321 95 5D+1 0.00641 96 5D-1 0.00242 97 5D+2 0.00090 98 5D-2 0.00082 99 7 Br 1S 0.48107 100 2S 1.47918 101 3PX 0.87995 102 3PY 0.92128 103 3PZ 0.96788 104 4PX 0.71448 105 4PY 0.78834 106 4PZ 0.91756 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99029 110 2PY 1.99166 111 2PZ 1.99077 112 3S 1.41454 113 3PX 1.18678 114 3PY 1.28867 115 3PZ 1.20444 116 4S 0.52857 117 4PX 0.47477 118 4PY 0.59798 119 4PZ 0.47992 120 5D 0 0.00321 121 5D+1 0.00641 122 5D-1 0.00242 123 5D+2 0.00090 124 5D-2 0.00082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 0.419847 -0.004646 0.448375 0.199151 2 Al -0.044004 11.291022 -0.004646 0.419848 -0.001672 0.199194 3 Cl 0.419847 -0.004646 16.823165 -0.000003 -0.017330 -0.018515 4 Cl -0.004646 0.419848 -0.000003 16.823166 0.000001 -0.018517 5 Br 0.448375 -0.001672 -0.017330 0.000001 6.756360 -0.017999 6 Cl 0.199151 0.199194 -0.018515 -0.018517 -0.017999 16.883729 7 Br -0.001671 0.448373 0.000001 -0.017330 -0.000003 -0.018001 8 Cl 0.199194 0.199157 -0.018517 -0.018516 -0.018001 -0.050041 7 8 1 Al -0.001671 0.199194 2 Al 0.448373 0.199157 3 Cl 0.000001 -0.018517 4 Cl -0.017330 -0.018516 5 Br -0.000003 -0.018001 6 Cl -0.018001 -0.050041 7 Br 6.756366 -0.018000 8 Cl -0.018000 16.883710 Mulliken charges: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184002 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159001 7 Br -0.149735 8 Cl -0.158987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184002 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159001 7 Br -0.149735 8 Cl -0.158987 Electronic spatial extent (au): = 2636.8315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9629 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.0054 ZZZ= -0.0008 XYY= 0.0025 XXY= -0.0021 XXZ= -0.0001 XZZ= 0.0014 YZZ= -0.0013 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9551 YYYY= -1434.0169 ZZZZ= -521.3806 XXXY= 194.1652 XXXZ= 0.0007 YYYX= 216.1925 YYYZ= -0.0002 ZZZX= 0.0018 ZZZY= 0.0006 XXYY= -743.5480 XXZZ= -568.9876 YYZZ= -325.7468 XXYZ= 0.0017 YYXZ= 0.0007 ZZXY= 54.2075 N-N= 8.239694117112D+02 E-N=-7.231366757844D+03 KE= 2.329924573104D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591848 137.057727 2 O -101.591827 137.060757 3 O -101.537208 137.060072 4 O -101.537201 137.061013 5 O -56.163470 79.221816 6 O -56.163452 79.224131 7 O -9.527576 21.697827 8 O -9.527519 21.705343 9 O -9.470975 21.704212 10 O -9.470955 21.706695 11 O -7.285548 20.529885 12 O -7.285533 20.532880 13 O -7.284668 20.537445 14 O -7.284660 20.539947 15 O -7.281239 20.542531 16 O -7.281208 20.547690 17 O -7.230593 20.535291 18 O -7.230591 20.535487 19 O -7.225930 20.546434 20 O -7.225927 20.546822 21 O -7.225716 20.544108 22 O -7.225708 20.545557 23 O -4.251311 10.834696 24 O -4.251295 10.838061 25 O -2.805298 9.814132 26 O -2.805296 9.814074 27 O -2.804510 9.805532 28 O -2.804478 9.805799 29 O -2.802799 9.804090 30 O -2.802789 9.805575 31 O -0.910684 2.878628 32 O -0.887781 3.150179 33 O -0.837272 3.022729 34 O -0.835531 3.070289 35 O -0.780313 0.524500 36 O -0.779303 0.532374 37 O -0.511239 1.854228 38 O -0.508477 2.054046 39 O -0.463946 2.082268 40 O -0.433522 1.941545 41 O -0.429974 1.975827 42 O -0.412376 2.468836 43 O -0.408926 2.056241 44 O -0.401425 2.255173 45 O -0.388596 1.284504 46 O -0.371792 1.568434 47 O -0.356631 2.125228 48 O -0.352712 1.983156 49 O -0.349312 2.056044 50 O -0.348233 2.295450 51 O -0.325843 0.731643 52 O -0.320536 0.794613 53 O -0.320364 0.850327 54 O -0.318453 0.900395 55 V -0.063851 1.934963 56 V -0.047685 2.318653 57 V -0.032062 1.323849 58 V 0.014079 1.011460 59 V 0.019711 1.488471 60 V 0.028059 1.484302 61 V 0.030347 1.265352 62 V 0.050565 1.090790 63 V 0.084277 1.049464 64 V 0.115442 1.120795 65 V 0.132421 1.262619 66 V 0.146178 1.227094 67 V 0.151814 1.472921 68 V 0.169567 1.452429 69 V 0.183242 1.455118 70 V 0.196167 0.995003 71 V 0.279017 1.479964 72 V 0.329429 1.758009 73 V 0.330167 2.238550 74 V 0.332462 1.668554 75 V 0.336740 1.487612 76 V 0.351943 1.518599 77 V 0.372585 1.272104 78 V 0.374230 1.341080 79 V 0.378302 2.008456 80 V 0.412332 2.011165 81 V 0.433748 1.719138 82 V 0.441348 1.611924 83 V 0.474253 2.241028 84 V 0.478728 2.156060 85 V 0.493687 2.501138 86 V 0.525235 1.691534 87 V 0.532684 2.206623 88 V 0.533138 2.741434 89 V 0.535849 1.856420 90 V 0.543437 2.414894 91 V 0.552000 2.535179 92 V 0.553771 2.901857 93 V 0.588533 1.640041 94 V 0.617924 2.013478 95 V 0.619412 2.106104 96 V 0.634759 3.017462 97 V 0.639544 2.281978 98 V 0.645676 2.179900 99 V 0.646768 1.888621 100 V 0.670473 3.288190 101 V 0.688837 2.780742 102 V 0.743171 2.605928 103 V 0.798332 2.667762 104 V 0.805407 2.650498 105 V 0.818514 2.694602 106 V 0.844568 2.686106 107 V 0.846834 2.637827 108 V 0.848049 2.657064 109 V 0.855006 2.642696 110 V 0.856550 2.640622 111 V 0.867356 2.667384 112 V 0.898138 2.660188 113 V 0.950961 2.669282 114 V 0.954686 2.688925 115 V 0.968960 2.734212 116 V 0.979931 2.694585 117 V 1.051610 3.076390 118 V 1.065643 3.292067 119 V 1.092002 2.864108 120 V 1.144658 2.931232 121 V 1.255260 3.174448 122 V 1.258473 3.168076 123 V 19.297689 4.376304 124 V 19.409940 4.380303 Total kinetic energy from orbitals= 2.329924573104D+03 1\1\GINC-CX1-15-34-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014\0 \\# b3lyp/gen geom=connectivity gfinput pop=full pseudo=read\\Isomer 5 Optimisation\\0,1\Al,0,1.503955,-0.609175,-0.000042\Al,0,-1.503981,0. 609227,0.000042\Cl,0,1.747523,-2.688742,0.000023\Cl,0,-1.747773,2.6887 69,-0.000018\Br,0,3.292185,0.796585,0.000001\Cl,0,-0.000012,0.000119,1 .627316\Br,0,-3.292066,-0.79672,-0.000014\Cl,0,0.000037,0.000092,-1.62 7293\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162986\RMSD=4.783e- 09\Dipole=0.0000548,0.0000518,-0.0000264\Quadrupole=-4.0756235,-2.3007 776,6.3764011,0.2579315,-0.000314,0.0001703\PG=C01 [X(Al2Br2Cl4)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 22:41:55 2014.