Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66631/Gau-3580.inp -scrdir=/home/scan-user-1/run/66631/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3581. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974371.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=15/3(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=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ alcl4br2 optimisation isomer 2 ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 2.31742 -2.60504 0. Al 0.46973 -1.61985 0. Al 0.45059 1.62522 0. Br -1.52408 2.75432 0. Cl 0.45059 0.00259 1.62739 Cl 0.45059 0.00259 -1.62739 Br -1.49151 -2.77206 0. Cl 2.2862 2.63228 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0939 estimate D2E/DX2 ! ! R2 R(2,5) 2.2981 estimate D2E/DX2 ! ! R3 R(2,6) 2.2981 estimate D2E/DX2 ! ! R4 R(2,7) 2.2747 estimate D2E/DX2 ! ! R5 R(3,4) 2.2747 estimate D2E/DX2 ! ! R6 R(3,5) 2.2981 estimate D2E/DX2 ! ! R7 R(3,6) 2.2981 estimate D2E/DX2 ! ! R8 R(3,8) 2.0937 estimate D2E/DX2 ! ! A1 A(1,2,5) 109.8477 estimate D2E/DX2 ! ! A2 A(1,2,6) 109.8477 estimate D2E/DX2 ! ! A3 A(1,2,7) 121.4998 estimate D2E/DX2 ! ! A4 A(5,2,6) 90.1702 estimate D2E/DX2 ! ! A5 A(5,2,7) 110.5144 estimate D2E/DX2 ! ! A6 A(6,2,7) 110.5144 estimate D2E/DX2 ! ! A7 A(4,3,5) 110.5164 estimate D2E/DX2 ! ! A8 A(4,3,6) 110.5164 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.4893 estimate D2E/DX2 ! ! A10 A(5,3,6) 90.1678 estimate D2E/DX2 ! ! A11 A(5,3,8) 109.8534 estimate D2E/DX2 ! ! A12 A(6,3,8) 109.8534 estimate D2E/DX2 ! ! A13 A(2,5,3) 89.829 estimate D2E/DX2 ! ! A14 A(2,6,3) 89.829 estimate D2E/DX2 ! ! D1 D(1,2,5,3) 110.7482 estimate D2E/DX2 ! ! D2 D(6,2,5,3) -0.4771 estimate D2E/DX2 ! ! D3 D(7,2,5,3) -112.519 estimate D2E/DX2 ! ! D4 D(1,2,6,3) -110.7482 estimate D2E/DX2 ! ! D5 D(5,2,6,3) 0.4771 estimate D2E/DX2 ! ! D6 D(7,2,6,3) 112.519 estimate D2E/DX2 ! ! D7 D(4,3,5,2) 112.5206 estimate D2E/DX2 ! ! D8 D(6,3,5,2) 0.4771 estimate D2E/DX2 ! ! D9 D(8,3,5,2) -110.7542 estimate D2E/DX2 ! ! D10 D(4,3,6,2) -112.5206 estimate D2E/DX2 ! ! D11 D(5,3,6,2) -0.4771 estimate D2E/DX2 ! ! D12 D(8,3,6,2) 110.7542 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 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093937 0.000000 3 Al 4.623869 3.245129 0.000000 4 Br 6.593930 4.807148 2.274689 0.000000 5 Cl 3.596275 2.298061 2.298109 3.757623 0.000000 6 Cl 3.596275 2.298061 2.298109 3.757623 3.254772 7 Br 3.812598 2.274656 4.807064 5.526478 3.757509 8 Cl 5.237411 4.623871 2.093710 3.812237 3.596260 6 7 8 6 Cl 0.000000 7 Br 3.757509 0.000000 8 Cl 3.596260 6.593786 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381815 0.2511752 0.1958330 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 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 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 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 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 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 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 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9341283613 Hartrees. Warning! Br atom 4 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= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626675 A.U. after 12 cycles Convg = 0.5985D-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 -- -101.59184-101.59182-101.53726-101.53725 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23064 -7.23062 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22574 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88777 -0.83720 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51122 -0.50848 -0.46393 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41241 -0.41200 -0.40143 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04770 -0.03206 0.01411 0.01947 Alpha virt. eigenvalues -- 0.02806 0.03031 0.05136 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13387 0.14620 0.14933 0.17130 0.18198 Alpha virt. eigenvalues -- 0.19679 0.27895 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37522 0.37703 0.37834 Alpha virt. eigenvalues -- 0.40930 0.43210 0.43769 0.47851 0.47932 Alpha virt. eigenvalues -- 0.50575 0.51285 0.52099 0.53703 0.54152 Alpha virt. eigenvalues -- 0.54403 0.55278 0.55283 0.58693 0.61771 Alpha virt. eigenvalues -- 0.61981 0.63111 0.64141 0.65060 0.65096 Alpha virt. eigenvalues -- 0.66710 0.69183 0.74046 0.79893 0.80704 Alpha virt. eigenvalues -- 0.81568 0.84439 0.84529 0.85543 0.85675 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89705 0.95226 0.95325 Alpha virt. eigenvalues -- 0.97358 0.97543 1.05753 1.06519 1.09203 Alpha virt. eigenvalues -- 1.14466 1.25502 1.25850 19.15929 19.51540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823684 0.420036 -0.004530 -0.000003 -0.018418 -0.018418 2 Al 0.420036 11.290086 -0.043795 -0.002333 0.199073 0.199073 3 Al -0.004530 -0.043795 11.290118 0.449381 0.199061 0.199061 4 Br -0.000003 -0.002333 0.449381 6.755284 -0.018070 -0.018070 5 Cl -0.018418 0.199073 0.199061 -0.018070 16.883946 -0.050030 6 Cl -0.018418 0.199073 0.199061 -0.018070 -0.050030 16.883946 7 Br -0.017281 0.449388 -0.002331 0.000005 -0.018075 -0.018075 8 Cl 0.000022 -0.004529 0.420113 -0.017295 -0.018416 -0.018416 7 8 1 Cl -0.017281 0.000022 2 Al 0.449388 -0.004529 3 Al -0.002331 0.420113 4 Br 0.000005 -0.017295 5 Cl -0.018075 -0.018416 6 Cl -0.018075 -0.018416 7 Br 6.755234 -0.000003 8 Cl -0.000003 16.823450 Mulliken atomic charges: 1 1 Cl -0.185092 2 Al 0.493000 3 Al 0.492921 4 Br -0.148899 5 Cl -0.159071 6 Cl -0.159071 7 Br -0.148862 8 Cl -0.184926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.185092 2 Al 0.493000 3 Al 0.492921 4 Br -0.148899 5 Cl -0.159071 6 Cl -0.159071 7 Br -0.148862 8 Cl -0.184926 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.2007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1669 Y= 0.0012 Z= 0.0000 Tot= 0.1669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.5120 YY= -116.8721 ZZ= -102.9046 XY= 0.0176 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0824 YY= -5.4425 ZZ= 8.5250 XY= 0.0176 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.0385 YYY= -0.6643 ZZZ= 0.0000 XYY= -37.7983 XXY= -0.2237 XXZ= 0.0000 XZZ= -32.7076 YZZ= -0.1915 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.4108 YYYY= -3098.2422 ZZZZ= -521.4001 XXXY= 5.2256 XXXZ= 0.0000 YYYX= 4.7547 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.7249 XXZZ= -330.3954 YYZZ= -572.8965 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4435 N-N= 8.259341283613D+02 E-N=-7.235294253899D+03 KE= 2.329923266060D+03 Symmetry A' KE= 1.735905559459D+03 Symmetry A" KE= 5.940177066014D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 17 -0.000019888 0.000004607 0.000000000 2 13 0.000014434 -0.000041322 0.000000000 3 13 -0.000043924 0.000015759 0.000000000 4 35 0.000008647 -0.000008852 0.000000000 5 17 -0.000003998 0.000003349 -0.000036759 6 17 -0.000003998 0.000003349 0.000036759 7 35 0.000007075 -0.000000348 0.000000000 8 17 0.000041651 0.000023459 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043924 RMS 0.000020161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049095 RMS 0.000019997 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 0.10136 0.11441 0.11442 0.13520 Eigenvalues --- 0.13520 0.13589 0.13590 0.14732 0.14732 Eigenvalues --- 0.14884 0.15711 0.16089 0.16755 0.18100 Eigenvalues --- 0.25000 0.25726 0.25744 RFO step: Lambda=-5.79802598D-08 EMin= 2.30149652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95697 -0.00002 0.00000 -0.00008 -0.00008 3.95689 R2 4.34271 0.00000 0.00000 0.00000 0.00000 4.34271 R3 4.34271 0.00000 0.00000 0.00000 0.00000 4.34271 R4 4.29848 -0.00001 0.00000 -0.00005 -0.00005 4.29842 R5 4.29854 -0.00001 0.00000 -0.00010 -0.00010 4.29843 R6 4.34280 0.00000 0.00000 -0.00002 -0.00002 4.34278 R7 4.34280 0.00000 0.00000 -0.00002 -0.00002 4.34278 R8 3.95654 0.00005 0.00000 0.00019 0.00019 3.95672 A1 1.91720 0.00001 0.00000 0.00005 0.00005 1.91725 A2 1.91720 0.00001 0.00000 0.00005 0.00005 1.91725 A3 2.12057 -0.00001 0.00000 -0.00002 -0.00002 2.12055 A4 1.57377 -0.00005 0.00000 -0.00021 -0.00021 1.57356 A5 1.92884 0.00001 0.00000 0.00004 0.00004 1.92888 A6 1.92884 0.00001 0.00000 0.00004 0.00004 1.92888 A7 1.92888 0.00000 0.00000 -0.00001 -0.00001 1.92887 A8 1.92888 0.00000 0.00000 -0.00001 -0.00001 1.92887 A9 2.12039 0.00000 0.00000 0.00005 0.00005 2.12044 A10 1.57372 -0.00005 0.00000 -0.00020 -0.00020 1.57352 A11 1.91730 0.00001 0.00000 0.00005 0.00005 1.91735 A12 1.91730 0.00001 0.00000 0.00005 0.00005 1.91735 A13 1.56781 0.00005 0.00000 0.00020 0.00020 1.56802 A14 1.56781 0.00005 0.00000 0.00020 0.00020 1.56802 D1 1.93292 0.00000 0.00000 -0.00012 -0.00012 1.93280 D2 -0.00833 0.00000 0.00000 -0.00010 -0.00010 -0.00843 D3 -1.96383 0.00000 0.00000 -0.00007 -0.00007 -1.96389 D4 -1.93292 0.00000 0.00000 0.00012 0.00012 -1.93280 D5 0.00833 0.00000 0.00000 0.00010 0.00010 0.00843 D6 1.96383 0.00000 0.00000 0.00007 0.00007 1.96389 D7 1.96385 -0.00001 0.00000 0.00001 0.00001 1.96387 D8 0.00833 0.00000 0.00000 0.00010 0.00010 0.00843 D9 -1.93302 0.00001 0.00000 0.00012 0.00012 -1.93290 D10 -1.96385 0.00001 0.00000 -0.00001 -0.00001 -1.96387 D11 -0.00833 0.00000 0.00000 -0.00010 -0.00010 -0.00843 D12 1.93302 -0.00001 0.00000 -0.00012 -0.00012 1.93290 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.899010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0939 -DE/DX = 0.0 ! ! R2 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2747 -DE/DX = 0.0 ! ! R5 R(3,4) 2.2747 -DE/DX = 0.0 ! ! R6 R(3,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(3,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(3,8) 2.0937 -DE/DX = 0.0 ! ! A1 A(1,2,5) 109.8477 -DE/DX = 0.0 ! ! A2 A(1,2,6) 109.8477 -DE/DX = 0.0 ! ! A3 A(1,2,7) 121.4998 -DE/DX = 0.0 ! ! A4 A(5,2,6) 90.1702 -DE/DX = 0.0 ! ! A5 A(5,2,7) 110.5144 -DE/DX = 0.0 ! ! A6 A(6,2,7) 110.5144 -DE/DX = 0.0 ! ! A7 A(4,3,5) 110.5164 -DE/DX = 0.0 ! ! A8 A(4,3,6) 110.5164 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.4893 -DE/DX = 0.0 ! ! A10 A(5,3,6) 90.1678 -DE/DX = 0.0 ! ! A11 A(5,3,8) 109.8534 -DE/DX = 0.0 ! ! A12 A(6,3,8) 109.8534 -DE/DX = 0.0 ! ! A13 A(2,5,3) 89.829 -DE/DX = 0.0 ! ! A14 A(2,6,3) 89.829 -DE/DX = 0.0 ! ! D1 D(1,2,5,3) 110.7482 -DE/DX = 0.0 ! ! D2 D(6,2,5,3) -0.4771 -DE/DX = 0.0 ! ! D3 D(7,2,5,3) -112.519 -DE/DX = 0.0 ! ! D4 D(1,2,6,3) -110.7482 -DE/DX = 0.0 ! ! D5 D(5,2,6,3) 0.4771 -DE/DX = 0.0 ! ! D6 D(7,2,6,3) 112.519 -DE/DX = 0.0 ! ! D7 D(4,3,5,2) 112.5206 -DE/DX = 0.0 ! ! D8 D(6,3,5,2) 0.4771 -DE/DX = 0.0 ! ! D9 D(8,3,5,2) -110.7542 -DE/DX = 0.0 ! ! D10 D(4,3,6,2) -112.5206 -DE/DX = 0.0 ! ! D11 D(5,3,6,2) -0.4771 -DE/DX = 0.0 ! ! D12 D(8,3,6,2) 110.7542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093937 0.000000 3 Al 4.623869 3.245129 0.000000 4 Br 6.593930 4.807148 2.274689 0.000000 5 Cl 3.596275 2.298061 2.298109 3.757623 0.000000 6 Cl 3.596275 2.298061 2.298109 3.757623 3.254772 7 Br 3.812598 2.274656 4.807064 5.526478 3.757509 8 Cl 5.237411 4.623871 2.093710 3.812237 3.596260 6 7 8 6 Cl 0.000000 7 Br 3.757509 0.000000 8 Cl 3.596260 6.593786 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.317424 -2.605040 0.000000 2 13 0 0.469729 -1.619853 0.000000 3 13 0 0.450592 1.625220 0.000000 4 35 0 -1.524083 2.754320 0.000000 5 17 0 0.450592 0.002593 1.627386 6 17 0 0.450592 0.002593 -1.627386 7 35 0 -1.491514 -2.772062 0.000000 8 17 0 2.286200 2.632278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381815 0.2511752 0.1958330 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\alcl4br2 op timisation isomer 2\\0,1\Cl,2.317424,-2.60504,0.\Al,0.469729,-1.619853 ,0.\Al,0.450592,1.62522,0.\Br,-1.524083,2.75432,0.\Cl,0.450592,0.00259 3,1.627386\Cl,0.450592,0.002593,-1.627386\Br,-1.491514,-2.772062,0.\Cl ,2.2862,2.632278,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=-2352.4162 667\RMSD=5.985e-09\RMSF=2.016e-05\Dipole=0.0656716,0.000464,0.\Quadrup ole=-2.2916976,-4.046399,6.3380966,0.0131141,0.,0.\PG=CS [SG(Al2Br2Cl2 ),X(Cl2)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:14:28 2012.