Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106943/Gau-30915.inp" -scrdir="/home/scan-user-1/run/106943/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30916. 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-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9026220.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- LL_isomer_4_OPT_D2H ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.7334 0. 0. Al 1.7334 0. 0. Cl -2.75264 -1.82856 0. Cl -2.75264 1.82856 0. Cl 2.75264 1.82856 0. Cl 2.75264 -1.82856 0. Br 0. 0. -1.78668 Br 0. 0. 1.78668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 estimate D2E/DX2 ! ! R2 R(1,4) 2.0934 estimate D2E/DX2 ! ! R3 R(1,7) 2.4894 estimate D2E/DX2 ! ! R4 R(1,8) 2.4894 estimate D2E/DX2 ! ! R5 R(2,5) 2.0934 estimate D2E/DX2 ! ! R6 R(2,6) 2.0934 estimate D2E/DX2 ! ! R7 R(2,7) 2.4894 estimate D2E/DX2 ! ! R8 R(2,8) 2.4894 estimate D2E/DX2 ! ! A1 A(3,1,4) 121.7294 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.8173 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8173 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.8173 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.8173 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7344 estimate D2E/DX2 ! ! A7 A(5,2,6) 121.7294 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.8173 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.8173 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.8173 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.8173 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7344 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2656 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2656 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -111.8044 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 111.8044 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 111.8044 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -111.8044 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -111.8044 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.8044 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 111.8044 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.8044 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 -1.828559 0.000000 4 17 0 -2.752640 1.828559 0.000000 5 17 0 2.752640 1.828559 0.000000 6 17 0 2.752640 -1.828559 0.000000 7 35 0 0.000000 0.000000 -1.786683 8 35 0 0.000000 0.000000 1.786683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466802 0.000000 3 Cl 2.093437 4.844398 0.000000 4 Cl 2.093437 4.844398 3.657118 0.000000 5 Cl 4.844398 2.093437 6.609283 5.505279 0.000000 6 Cl 4.844398 2.093437 5.505279 6.609283 3.657118 7 Br 2.489360 2.489360 3.756713 3.756713 3.756713 8 Br 2.489360 2.489360 3.756713 3.756713 3.756713 6 7 8 6 Cl 0.000000 7 Br 3.756713 0.000000 8 Br 3.756713 3.573366 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 13 0 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 1.828559 0.000000 4 17 0 -2.752640 -1.828559 0.000000 5 17 0 2.752640 -1.828559 0.000000 6 17 0 2.752640 1.828559 0.000000 7 35 0 0.000000 0.000000 1.786683 8 35 0 0.000000 0.000000 -1.786683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201816 0.2990988 0.2928319 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 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 0.2518010000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 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 750.0228755225 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 7.80D-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) = -2352.40632549 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.53734-101.53734-101.53733-101.53732 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83146 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82362 -0.49395 -0.48452 -0.43059 -0.42576 Alpha occ. eigenvalues -- -0.41811 -0.40558 -0.40317 -0.38054 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06868 -0.06249 -0.03017 0.01478 0.01665 Alpha virt. eigenvalues -- 0.02759 0.02916 0.04712 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16250 0.17931 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34782 0.41248 0.43196 Alpha virt. eigenvalues -- 0.43427 0.43576 0.45081 0.45512 0.46132 Alpha virt. eigenvalues -- 0.48472 0.50122 0.50685 0.53933 0.55139 Alpha virt. eigenvalues -- 0.55989 0.57297 0.59706 0.60598 0.61078 Alpha virt. eigenvalues -- 0.61900 0.62571 0.62888 0.64004 0.67430 Alpha virt. eigenvalues -- 0.68126 0.68427 0.79573 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85221 0.85303 0.85404 0.85562 Alpha virt. eigenvalues -- 0.86536 0.89329 0.90273 0.91718 0.92679 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98991 1.01990 1.20463 Alpha virt. eigenvalues -- 1.21257 1.27174 1.27702 19.05621 19.81287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303503 -0.036927 0.412334 0.412334 -0.004221 -0.004221 2 Al -0.036927 11.303503 -0.004221 -0.004221 0.412334 0.412334 3 Cl 0.412334 -0.004221 16.828104 -0.017329 -0.000001 0.000047 4 Cl 0.412334 -0.004221 -0.017329 16.828104 0.000047 -0.000001 5 Cl -0.004221 0.412334 -0.000001 0.000047 16.828104 -0.017329 6 Cl -0.004221 0.412334 0.000047 -0.000001 -0.017329 16.828104 7 Br 0.213331 0.213331 -0.017810 -0.017810 -0.017810 -0.017810 8 Br 0.213331 0.213331 -0.017810 -0.017810 -0.017810 -0.017810 7 8 1 Al 0.213331 0.213331 2 Al 0.213331 0.213331 3 Cl -0.017810 -0.017810 4 Cl -0.017810 -0.017810 5 Cl -0.017810 -0.017810 6 Cl -0.017810 -0.017810 7 Br 6.815797 -0.047309 8 Br -0.047309 6.815797 Mulliken charges: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183314 4 Cl -0.183314 5 Cl -0.183314 6 Cl -0.183314 7 Br -0.123909 8 Br -0.123909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490537 2 Al 0.490537 3 Cl -0.183314 4 Cl -0.183314 5 Cl -0.183314 6 Cl -0.183314 7 Br -0.123909 8 Br -0.123909 Electronic spatial extent (au): = 3338.8330 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= -115.7167 YY= -114.1674 ZZ= -104.1838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3607 YY= -2.8114 ZZ= 7.1722 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= -2991.9449 YYYY= -1154.7357 ZZZZ= -708.5960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2370 XXZZ= -580.4320 YYZZ= -317.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500228755225D+02 E-N=-7.084721130048D+03 KE= 2.329846414874D+03 Symmetry AG KE= 6.165032280306D+02 Symmetry B1G KE= 4.348499534134D+02 Symmetry B2G KE= 6.651073592962D+01 Symmetry B3G KE= 4.698318050930D+01 Symmetry AU KE= 4.561559287970D+01 Symmetry B1U KE= 6.739541007499D+01 Symmetry B2U KE= 4.361653984145D+02 Symmetry B3U KE= 6.158229156222D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000326 0.000000000 0.000000000 2 13 -0.000000326 0.000000000 0.000000000 3 17 0.000001963 -0.000020534 0.000000000 4 17 0.000001963 0.000020534 0.000000000 5 17 -0.000001963 0.000020534 0.000000000 6 17 -0.000001963 -0.000020534 0.000000000 7 35 0.000000000 0.000000000 0.000009671 8 35 0.000000000 0.000000000 -0.000009671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020534 RMS 0.000008872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022270 RMS 0.000009965 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07256 0.07256 0.08647 0.08730 Eigenvalues --- 0.09856 0.13905 0.13905 0.13905 0.13905 Eigenvalues --- 0.16008 0.16479 0.17358 0.25000 0.25765 Eigenvalues --- 0.25765 0.25765 0.25765 RFO step: Lambda=-1.89125009D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95602 0.00002 0.00000 0.00007 0.00007 3.95609 R2 3.95602 0.00002 0.00000 0.00007 0.00007 3.95609 R3 4.70421 0.00000 0.00000 -0.00007 -0.00007 4.70414 R4 4.70421 0.00000 0.00000 -0.00007 -0.00007 4.70414 R5 3.95602 0.00002 0.00000 0.00007 0.00007 3.95609 R6 3.95602 0.00002 0.00000 0.00007 0.00007 3.95609 R7 4.70421 0.00000 0.00000 -0.00007 -0.00007 4.70414 R8 4.70421 0.00000 0.00000 -0.00007 -0.00007 4.70414 A1 2.12458 0.00002 0.00000 0.00014 0.00014 2.12471 A2 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A3 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A4 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A5 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A6 1.60107 0.00000 0.00000 -0.00003 -0.00003 1.60104 A7 2.12458 0.00002 0.00000 0.00014 0.00014 2.12471 A8 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A9 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A10 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A11 1.91667 -0.00001 0.00000 -0.00004 -0.00004 1.91664 A12 1.60107 0.00000 0.00000 -0.00003 -0.00003 1.60104 A13 1.54053 0.00000 0.00000 0.00003 0.00003 1.54056 A14 1.54053 0.00000 0.00000 0.00003 0.00003 1.54056 D1 -1.95136 0.00001 0.00000 0.00006 0.00006 -1.95130 D2 1.95136 -0.00001 0.00000 -0.00006 -0.00006 1.95130 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95136 -0.00001 0.00000 -0.00006 -0.00006 1.95130 D5 -1.95136 0.00001 0.00000 0.00006 0.00006 -1.95130 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95136 0.00001 0.00000 0.00006 0.00006 -1.95130 D8 1.95136 -0.00001 0.00000 -0.00006 -0.00006 1.95130 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95136 -0.00001 0.00000 -0.00006 -0.00006 1.95130 D11 -1.95136 0.00001 0.00000 0.00006 0.00006 -1.95130 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-9.456112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4894 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0934 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4894 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4894 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7294 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8173 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8173 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8173 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8173 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7344 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7294 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8173 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8173 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8173 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8173 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7344 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2656 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2656 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -111.8044 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.8044 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.8044 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.8044 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.8044 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.8044 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.8044 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.8044 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 -1.828559 0.000000 4 17 0 -2.752640 1.828559 0.000000 5 17 0 2.752640 1.828559 0.000000 6 17 0 2.752640 -1.828559 0.000000 7 35 0 0.000000 0.000000 -1.786683 8 35 0 0.000000 0.000000 1.786683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466802 0.000000 3 Cl 2.093437 4.844398 0.000000 4 Cl 2.093437 4.844398 3.657118 0.000000 5 Cl 4.844398 2.093437 6.609283 5.505279 0.000000 6 Cl 4.844398 2.093437 5.505279 6.609283 3.657118 7 Br 2.489360 2.489360 3.756713 3.756713 3.756713 8 Br 2.489360 2.489360 3.756713 3.756713 3.756713 6 7 8 6 Cl 0.000000 7 Br 3.756713 0.000000 8 Br 3.756713 3.573366 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 13 0 -1.733401 0.000000 0.000000 2 13 0 1.733401 0.000000 0.000000 3 17 0 -2.752640 1.828559 0.000000 4 17 0 -2.752640 -1.828559 0.000000 5 17 0 2.752640 -1.828559 0.000000 6 17 0 2.752640 1.828559 0.000000 7 35 0 0.000000 0.000000 1.786683 8 35 0 0.000000 0.000000 -1.786683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201816 0.2990988 0.2928319 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=gri d=ultrafine\\LL_isomer_4_OPT_D2H\\0,1\Al,-1.73340079,0.,0.\Al,1.733400 79,0.,0.\Cl,-2.7526397,-1.82855918,0.\Cl,-2.7526397,1.82855918,0.\Cl,2 .7526397,1.82855918,0.\Cl,2.7526397,-1.82855918,0.\Br,0.,0.,-1.7866831 5\Br,0.,0.,1.78668315\\Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.40 63255\RMSD=7.597e-09\RMSF=8.872e-06\Dipole=0.,0.,0.\Quadrupole=-3.2420 902,-2.0902371,5.3323274,0.,0.,0.\PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG "(Cl4)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 16:41:28 2015.