Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105378/Gau-27794.inp" -scrdir="/home/scan-user-1/run/105378/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27795. 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 5-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8761587.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- JNNG_AlCl2Brisomer1_opt_631Gpp_1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.42102 0. -0.47097 Al -1.42102 0. -0.47097 Cl 0. 1.85354 -0.44392 Cl 0. -1.85354 -0.44392 Br 2.77445 0. 1.49866 Br -2.77445 0. 1.49866 Cl 2.73857 0. -2.2814 Cl -2.73857 0. -2.2814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3357 estimate D2E/DX2 ! ! R2 R(1,4) 2.3357 estimate D2E/DX2 ! ! R3 R(1,5) 2.3898 estimate D2E/DX2 ! ! R4 R(1,7) 2.2391 estimate D2E/DX2 ! ! R5 R(2,3) 2.3357 estimate D2E/DX2 ! ! R6 R(2,4) 2.3357 estimate D2E/DX2 ! ! R7 R(2,6) 2.3898 estimate D2E/DX2 ! ! R8 R(2,8) 2.2391 estimate D2E/DX2 ! ! A1 A(3,1,4) 105.0389 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.5728 estimate D2E/DX2 ! ! A3 A(3,1,7) 111.5524 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5728 estimate D2E/DX2 ! ! A5 A(4,1,7) 111.5524 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.4594 estimate D2E/DX2 ! ! A7 A(3,2,4) 105.0389 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.5728 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.5524 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.5728 estimate D2E/DX2 ! ! A11 A(4,2,8) 111.5524 estimate D2E/DX2 ! ! A12 A(6,2,8) 109.4594 estimate D2E/DX2 ! ! A13 A(1,3,2) 74.9452 estimate D2E/DX2 ! ! A14 A(1,4,2) 74.9452 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -1.3741 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -118.9993 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 119.6296 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 1.3741 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 118.9993 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -119.6296 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 1.3741 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 118.9993 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -119.6296 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -1.3741 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -118.9993 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 119.6296 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 1.421016 0.000000 -0.470966 2 13 0 -1.421016 0.000000 -0.470966 3 17 0 0.000000 1.853541 -0.443916 4 17 0 0.000000 -1.853541 -0.443916 5 35 0 2.774453 0.000000 1.498656 6 35 0 -2.774453 0.000000 1.498656 7 17 0 2.738570 0.000000 -2.281401 8 17 0 -2.738570 0.000000 -2.281401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.842032 0.000000 3 Cl 2.335730 2.335730 0.000000 4 Cl 2.335730 2.335730 3.707082 0.000000 5 Br 2.389812 4.634800 3.860931 3.860931 0.000000 6 Br 4.634800 2.389812 3.860931 3.860931 5.548907 7 Cl 2.239112 4.536500 3.783085 3.783085 3.780227 8 Cl 4.536500 2.239112 3.783085 3.783085 6.684479 6 7 8 6 Br 0.000000 7 Cl 6.684479 0.000000 8 Cl 3.780227 5.477140 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.421016 0.470966 2 13 0 0.000000 -1.421016 0.470966 3 17 0 1.853541 0.000000 0.443916 4 17 0 -1.853541 0.000000 0.443916 5 35 0 0.000000 2.774453 -1.498656 6 35 0 0.000000 -2.774453 -1.498656 7 17 0 0.000000 2.738570 2.281401 8 17 0 0.000000 -2.738570 2.281401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139414 0.2419558 0.1950136 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.7905952533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.66D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.37521158 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62365-101.62364-101.53564-101.53563 -56.19246 Alpha occ. eigenvalues -- -56.19246 -9.55729 -9.55726 -9.46705 -9.46701 Alpha occ. eigenvalues -- -7.31640 -7.31638 -7.31398 -7.31398 -7.31064 Alpha occ. eigenvalues -- -7.31061 -7.22734 -7.22734 -7.22190 -7.22190 Alpha occ. eigenvalues -- -7.22177 -7.22176 -4.27649 -4.27648 -2.83023 Alpha occ. eigenvalues -- -2.83022 -2.83020 -2.83001 -2.82786 -2.82786 Alpha occ. eigenvalues -- -0.92718 -0.91437 -0.82201 -0.82144 -0.76960 Alpha occ. eigenvalues -- -0.76933 -0.54460 -0.50487 -0.47153 -0.46071 Alpha occ. eigenvalues -- -0.44339 -0.42336 -0.41892 -0.40523 -0.37599 Alpha occ. eigenvalues -- -0.36827 -0.34474 -0.34350 -0.34143 -0.34127 Alpha occ. eigenvalues -- -0.31661 -0.31607 -0.31251 -0.31114 Alpha virt. eigenvalues -- -0.12909 -0.09001 -0.04047 -0.03262 -0.03010 Alpha virt. eigenvalues -- 0.01463 0.02995 0.03466 0.07051 0.10252 Alpha virt. eigenvalues -- 0.11964 0.12960 0.14123 0.14877 0.17089 Alpha virt. eigenvalues -- 0.22177 0.29639 0.29970 0.32244 0.33330 Alpha virt. eigenvalues -- 0.33541 0.34131 0.35624 0.38922 0.39657 Alpha virt. eigenvalues -- 0.42114 0.44096 0.45366 0.46105 0.48329 Alpha virt. eigenvalues -- 0.48721 0.49411 0.51144 0.52831 0.52891 Alpha virt. eigenvalues -- 0.53934 0.54271 0.54413 0.58410 0.59992 Alpha virt. eigenvalues -- 0.60673 0.61422 0.61648 0.64072 0.64459 Alpha virt. eigenvalues -- 0.66006 0.69665 0.70224 0.76858 0.79267 Alpha virt. eigenvalues -- 0.80097 0.81945 0.82884 0.83708 0.86054 Alpha virt. eigenvalues -- 0.86140 0.86164 0.86385 0.91203 0.92447 Alpha virt. eigenvalues -- 0.92824 0.93553 1.02215 1.02919 1.06576 Alpha virt. eigenvalues -- 1.08578 1.17107 1.17953 18.98779 19.46252 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.444486 -0.118401 0.180181 0.180181 0.421521 -0.006976 2 Al -0.118401 11.444486 0.180181 0.180181 -0.006976 0.421521 3 Cl 0.180181 0.180181 16.808964 -0.016760 -0.015942 -0.015942 4 Cl 0.180181 0.180181 -0.016760 16.808964 -0.015942 -0.015942 5 Br 0.421521 -0.006976 -0.015942 -0.015942 6.825741 -0.000021 6 Br -0.006976 0.421521 -0.015942 -0.015942 -0.000021 6.825741 7 Cl 0.378554 -0.008124 -0.012963 -0.012963 -0.022582 -0.000001 8 Cl -0.008124 0.378554 -0.012963 -0.012963 -0.000001 -0.022582 7 8 1 Al 0.378554 -0.008124 2 Al -0.008124 0.378554 3 Cl -0.012963 -0.012963 4 Cl -0.012963 -0.012963 5 Br -0.022582 -0.000001 6 Br -0.000001 -0.022582 7 Cl 16.926099 0.000005 8 Cl 0.000005 16.926099 Mulliken charges: 1 1 Al 0.528577 2 Al 0.528577 3 Cl -0.094755 4 Cl -0.094755 5 Br -0.185798 6 Br -0.185798 7 Cl -0.248024 8 Cl -0.248024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.528577 2 Al 0.528577 3 Cl -0.094755 4 Cl -0.094755 5 Br -0.185798 6 Br -0.185798 7 Cl -0.248024 8 Cl -0.248024 Electronic spatial extent (au): = 2944.3922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1349 Tot= 0.1349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.0625 YY= -125.4279 ZZ= -117.2729 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5253 YY= -10.8402 ZZ= -2.6851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -119.1536 XYY= 0.0000 XXY= 0.0000 XXZ= -32.0643 XZZ= 0.0000 YZZ= 0.0000 YYZ= -44.5815 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.8237 YYYY= -3182.0941 ZZZZ= -1448.2315 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -607.1614 XXZZ= -349.4751 YYZZ= -785.4702 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.017905952533D+02 E-N=-7.185310077912D+03 KE= 2.329311004550D+03 Symmetry A1 KE= 1.052156022577D+03 Symmetry A2 KE= 1.119489075789D+02 Symmetry B1 KE= 4.817957764081D+02 Symmetry B2 KE= 6.834102979860D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4153. 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 0.059165255 0.000000000 -0.005304178 2 13 -0.059165255 0.000000000 -0.005304178 3 17 0.000000000 -0.030785373 -0.002770123 4 17 0.000000000 0.030785373 -0.002770123 5 35 -0.016993346 0.000000000 -0.015978211 6 35 0.016993346 0.000000000 -0.015978211 7 17 -0.026005664 0.000000000 0.024052512 8 17 0.026005664 0.000000000 0.024052512 ------------------------------------------------------------------- Cartesian Forces: Max 0.059165255 RMS 0.022881888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034750103 RMS 0.015733095 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.06551 0.08886 0.08886 0.12738 Eigenvalues --- 0.13430 0.13432 0.13507 0.14089 0.14368 Eigenvalues --- 0.17126 0.17127 0.17127 0.17178 0.17178 Eigenvalues --- 0.17528 0.17529 0.25000 RFO step: Lambda=-4.09064082D-02 EMin= 2.31201924D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.04680033 RMS(Int)= 0.00165356 Iteration 2 RMS(Cart)= 0.00161266 RMS(Int)= 0.00058877 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00058877 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41389 -0.00731 0.00000 -0.02884 -0.02884 4.38505 R2 4.41389 -0.00731 0.00000 -0.02884 -0.02884 4.38505 R3 4.51609 -0.02279 0.00000 -0.12136 -0.12136 4.39473 R4 4.23131 -0.03475 0.00000 -0.11316 -0.11316 4.11815 R5 4.41389 -0.00731 0.00000 -0.02884 -0.02884 4.38505 R6 4.41389 -0.00731 0.00000 -0.02884 -0.02884 4.38505 R7 4.51609 -0.02279 0.00000 -0.12136 -0.12136 4.39473 R8 4.23131 -0.03475 0.00000 -0.11316 -0.11316 4.11815 A1 1.83327 -0.02945 0.00000 -0.07857 -0.07914 1.75414 A2 1.91241 0.00538 0.00000 0.01101 0.01041 1.92281 A3 1.94696 0.00287 0.00000 -0.00188 -0.00317 1.94378 A4 1.91241 0.00538 0.00000 0.01101 0.01041 1.92281 A5 1.94696 0.00287 0.00000 -0.00188 -0.00317 1.94378 A6 1.91043 0.01172 0.00000 0.05577 0.05525 1.96568 A7 1.83327 -0.02945 0.00000 -0.07857 -0.07914 1.75414 A8 1.91241 0.00538 0.00000 0.01101 0.01041 1.92281 A9 1.94696 0.00287 0.00000 -0.00188 -0.00317 1.94378 A10 1.91241 0.00538 0.00000 0.01101 0.01041 1.92281 A11 1.94696 0.00287 0.00000 -0.00188 -0.00317 1.94378 A12 1.91043 0.01172 0.00000 0.05577 0.05525 1.96568 A13 1.30804 0.02949 0.00000 0.07881 0.07932 1.38736 A14 1.30804 0.02949 0.00000 0.07881 0.07932 1.38736 D1 -0.02398 0.00217 0.00000 0.01055 0.01011 -0.01387 D2 -2.07693 0.00921 0.00000 0.03488 0.03478 -2.04215 D3 2.08793 -0.01110 0.00000 -0.04165 -0.04112 2.04681 D4 0.02398 -0.00217 0.00000 -0.01055 -0.01011 0.01387 D5 2.07693 -0.00921 0.00000 -0.03488 -0.03478 2.04215 D6 -2.08793 0.01110 0.00000 0.04165 0.04112 -2.04681 D7 0.02398 -0.00217 0.00000 -0.01055 -0.01011 0.01387 D8 2.07693 -0.00921 0.00000 -0.03488 -0.03478 2.04215 D9 -2.08793 0.01110 0.00000 0.04165 0.04112 -2.04681 D10 -0.02398 0.00217 0.00000 0.01055 0.01011 -0.01387 D11 -2.07693 0.00921 0.00000 0.03488 0.03478 -2.04215 D12 2.08793 -0.01110 0.00000 -0.04165 -0.04112 2.04681 Item Value Threshold Converged? Maximum Force 0.034750 0.000450 NO RMS Force 0.015733 0.000300 NO Maximum Displacement 0.131162 0.001800 NO RMS Displacement 0.047162 0.001200 NO Predicted change in Energy=-2.055636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.483643 0.000000 -0.463655 2 13 0 -1.483643 0.000000 -0.463655 3 17 0 0.000000 1.784133 -0.447828 4 17 0 0.000000 -1.784133 -0.447828 5 35 0 2.758511 0.000000 1.481361 6 35 0 -2.758511 0.000000 1.481361 7 17 0 2.706417 0.000000 -2.267506 8 17 0 -2.706417 0.000000 -2.267506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.967286 0.000000 3 Cl 2.320469 2.320469 0.000000 4 Cl 2.320469 2.320469 3.568266 0.000000 5 Br 2.325591 4.666793 3.809761 3.809761 0.000000 6 Br 4.666793 2.325591 3.809761 3.809761 5.517021 7 Cl 2.179233 4.561851 3.717399 3.717399 3.749229 8 Cl 4.561851 2.179233 3.717399 3.717399 6.627174 6 7 8 6 Br 0.000000 7 Cl 6.627174 0.000000 8 Cl 3.749229 5.412834 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.483643 0.459502 2 13 0 0.000000 -1.483643 0.459502 3 17 0 1.784133 0.000000 0.443675 4 17 0 -1.784133 0.000000 0.443675 5 35 0 0.000000 2.758511 -1.485514 6 35 0 0.000000 -2.758511 -1.485514 7 17 0 0.000000 2.706417 2.263353 8 17 0 0.000000 -2.706417 2.263353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5302002 0.2459605 0.1972088 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 811.4691142333 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.12D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.39871554 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4197. 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 0.036501041 0.000000000 -0.006776982 2 13 -0.036501041 0.000000000 -0.006776982 3 17 0.000000000 -0.022504377 -0.001990334 4 17 0.000000000 0.022504377 -0.001990334 5 35 -0.009318671 0.000000000 -0.007086073 6 35 0.009318671 0.000000000 -0.007086073 7 17 -0.017355221 0.000000000 0.015853388 8 17 0.017355221 0.000000000 0.015853388 ------------------------------------------------------------------- Cartesian Forces: Max 0.036501041 RMS 0.014657892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022860644 RMS 0.010535951 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.35D-02 DEPred=-2.06D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5855D-01 Trust test= 1.14D+00 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07534 0.08886 0.08932 0.10323 Eigenvalues --- 0.13431 0.13535 0.13682 0.14116 0.14207 Eigenvalues --- 0.16142 0.16142 0.16331 0.16331 0.16448 Eigenvalues --- 0.17127 0.17211 0.23059 RFO step: Lambda=-3.63828207D-03 EMin= 2.30441559D-03 Quartic linear search produced a step of 1.54775. Iteration 1 RMS(Cart)= 0.09885151 RMS(Int)= 0.00778731 Iteration 2 RMS(Cart)= 0.00681512 RMS(Int)= 0.00349766 Iteration 3 RMS(Cart)= 0.00004043 RMS(Int)= 0.00349756 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00349756 ClnCor: largest displacement from symmetrization is 8.90D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38505 -0.00552 -0.04463 -0.01752 -0.06215 4.32290 R2 4.38505 -0.00552 -0.04463 -0.01752 -0.06215 4.32290 R3 4.39473 -0.01103 -0.18784 0.10156 -0.08628 4.30845 R4 4.11815 -0.02286 -0.17514 -0.02224 -0.19737 3.92078 R5 4.38505 -0.00552 -0.04463 -0.01752 -0.06215 4.32290 R6 4.38505 -0.00552 -0.04463 -0.01752 -0.06215 4.32290 R7 4.39473 -0.01103 -0.18784 0.10156 -0.08628 4.30845 R8 4.11815 -0.02286 -0.17514 -0.02224 -0.19737 3.92078 A1 1.75414 -0.02055 -0.12249 -0.03156 -0.15710 1.59704 A2 1.92281 0.00327 0.01611 0.00164 0.01398 1.93680 A3 1.94378 0.00095 -0.00491 -0.00777 -0.01988 1.92390 A4 1.92281 0.00327 0.01611 0.00164 0.01398 1.93680 A5 1.94378 0.00095 -0.00491 -0.00777 -0.01988 1.92390 A6 1.96568 0.00909 0.08551 0.03621 0.11884 2.08451 A7 1.75414 -0.02055 -0.12249 -0.03156 -0.15710 1.59704 A8 1.92281 0.00327 0.01611 0.00164 0.01398 1.93680 A9 1.94378 0.00095 -0.00491 -0.00777 -0.01988 1.92390 A10 1.92281 0.00327 0.01611 0.00164 0.01398 1.93680 A11 1.94378 0.00095 -0.00491 -0.00777 -0.01988 1.92390 A12 1.96568 0.00909 0.08551 0.03621 0.11884 2.08451 A13 1.38736 0.02057 0.12277 0.03133 0.15703 1.54439 A14 1.38736 0.02057 0.12277 0.03133 0.15703 1.54439 D1 -0.01387 0.00146 0.01565 -0.01712 -0.00426 -0.01813 D2 -2.04215 0.00678 0.05383 -0.00382 0.04882 -1.99333 D3 2.04681 -0.00818 -0.06364 -0.04645 -0.10614 1.94067 D4 0.01387 -0.00146 -0.01565 0.01712 0.00426 0.01813 D5 2.04215 -0.00678 -0.05383 0.00382 -0.04882 1.99333 D6 -2.04681 0.00818 0.06364 0.04645 0.10614 -1.94067 D7 0.01387 -0.00146 -0.01565 0.01712 0.00426 0.01813 D8 2.04215 -0.00678 -0.05383 0.00382 -0.04882 1.99333 D9 -2.04681 0.00818 0.06364 0.04645 0.10614 -1.94067 D10 -0.01387 0.00146 0.01565 -0.01712 -0.00426 -0.01813 D11 -2.04215 0.00678 0.05383 -0.00382 0.04882 -1.99333 D12 2.04681 -0.00818 -0.06364 -0.04645 -0.10614 1.94067 Item Value Threshold Converged? Maximum Force 0.022861 0.000450 NO RMS Force 0.010536 0.000300 NO Maximum Displacement 0.274927 0.001800 NO RMS Displacement 0.098446 0.001200 NO Predicted change in Energy=-1.881534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.596067 0.000000 -0.461236 2 13 0 -1.596067 0.000000 -0.461236 3 17 0 0.000000 1.638648 -0.440500 4 17 0 0.000000 -1.638648 -0.440500 5 35 0 2.790769 0.000000 1.480615 6 35 0 -2.790769 0.000000 1.480615 7 17 0 2.600824 0.000000 -2.276506 8 17 0 -2.600824 0.000000 -2.276506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.192134 0.000000 3 Cl 2.287581 2.287581 0.000000 4 Cl 2.287581 2.287581 3.277296 0.000000 5 Br 2.279934 4.797407 3.763541 3.763541 0.000000 6 Br 4.797407 2.279934 3.763541 3.763541 5.581538 7 Cl 2.074787 4.572647 3.580554 3.580554 3.761919 8 Cl 4.572647 2.074787 3.580554 3.580554 6.571547 6 7 8 6 Br 0.000000 7 Cl 6.571547 0.000000 8 Cl 3.761919 5.201649 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.596067 0.456802 2 13 0 0.000000 -1.596067 0.456802 3 17 0 1.638648 0.000000 0.436066 4 17 0 -1.638648 0.000000 0.436066 5 35 0 0.000000 2.790769 -1.485050 6 35 0 0.000000 -2.790769 -1.485050 7 17 0 0.000000 2.600824 2.272071 8 17 0 0.000000 -2.600824 2.272071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5491428 0.2492456 0.1964658 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 829.8406016850 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.08D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41565201 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4242. 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 0.002835728 0.000000000 0.006391532 2 13 -0.002835728 0.000000000 0.006391532 3 17 0.000000000 -0.000166778 0.000244606 4 17 0.000000000 0.000166778 0.000244606 5 35 -0.001361352 0.000000000 -0.000080686 6 35 0.001361352 0.000000000 -0.000080686 7 17 0.002466705 0.000000000 -0.006555452 8 17 -0.002466705 0.000000000 -0.006555452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006555452 RMS 0.002885294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006930038 RMS 0.002156183 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.69D-02 DEPred=-1.88D-02 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6217D+00 Trust test= 9.00D-01 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.08886 0.09706 0.10002 0.10335 Eigenvalues --- 0.13425 0.13594 0.13890 0.13895 0.13923 Eigenvalues --- 0.13974 0.13979 0.14502 0.16301 0.17127 Eigenvalues --- 0.17739 0.18729 0.22900 RFO step: Lambda=-9.28316409D-04 EMin= 2.31028829D-03 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.01774891 RMS(Int)= 0.00014041 Iteration 2 RMS(Cart)= 0.00013595 RMS(Int)= 0.00004806 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004806 ClnCor: largest displacement from symmetrization is 4.14D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32290 0.00132 -0.00014 0.00799 0.00786 4.33076 R2 4.32290 0.00132 -0.00014 0.00799 0.00786 4.33076 R3 4.30845 -0.00078 -0.00019 -0.01196 -0.01215 4.29630 R4 3.92078 0.00693 -0.00044 0.03451 0.03407 3.95485 R5 4.32290 0.00132 -0.00014 0.00799 0.00786 4.33076 R6 4.32290 0.00132 -0.00014 0.00799 0.00786 4.33076 R7 4.30845 -0.00078 -0.00019 -0.01196 -0.01215 4.29630 R8 3.92078 0.00693 -0.00044 0.03451 0.03407 3.95485 A1 1.59704 -0.00277 -0.00035 -0.01797 -0.01837 1.57867 A2 1.93680 -0.00031 0.00003 -0.00299 -0.00304 1.93376 A3 1.92390 0.00005 -0.00004 -0.00155 -0.00167 1.92223 A4 1.93680 -0.00031 0.00003 -0.00299 -0.00304 1.93376 A5 1.92390 0.00005 -0.00004 -0.00155 -0.00167 1.92223 A6 2.08451 0.00206 0.00027 0.01784 0.01808 2.10259 A7 1.59704 -0.00277 -0.00035 -0.01797 -0.01837 1.57867 A8 1.93680 -0.00031 0.00003 -0.00299 -0.00304 1.93376 A9 1.92390 0.00005 -0.00004 -0.00155 -0.00167 1.92223 A10 1.93680 -0.00031 0.00003 -0.00299 -0.00304 1.93376 A11 1.92390 0.00005 -0.00004 -0.00155 -0.00167 1.92223 A12 2.08451 0.00206 0.00027 0.01784 0.01808 2.10259 A13 1.54439 0.00277 0.00035 0.01806 0.01845 1.56284 A14 1.54439 0.00277 0.00035 0.01806 0.01845 1.56284 D1 -0.01813 -0.00015 -0.00001 0.00518 0.00517 -0.01296 D2 -1.99333 0.00143 0.00011 0.01670 0.01675 -1.97657 D3 1.94067 -0.00122 -0.00024 -0.00413 -0.00432 1.93636 D4 0.01813 0.00015 0.00001 -0.00518 -0.00517 0.01296 D5 1.99333 -0.00143 -0.00011 -0.01670 -0.01675 1.97657 D6 -1.94067 0.00122 0.00024 0.00413 0.00432 -1.93636 D7 0.01813 0.00015 0.00001 -0.00518 -0.00517 0.01296 D8 1.99333 -0.00143 -0.00011 -0.01670 -0.01675 1.97657 D9 -1.94067 0.00122 0.00024 0.00413 0.00432 -1.93636 D10 -0.01813 -0.00015 -0.00001 0.00518 0.00517 -0.01296 D11 -1.99333 0.00143 0.00011 0.01670 0.01675 -1.97657 D12 1.94067 -0.00122 -0.00024 -0.00413 -0.00432 1.93636 Item Value Threshold Converged? Maximum Force 0.006930 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.036394 0.001800 NO RMS Displacement 0.017690 0.001200 NO Predicted change in Energy=-4.665408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.614044 0.000000 -0.457553 2 13 0 -1.614044 0.000000 -0.457553 3 17 0 0.000000 1.626869 -0.442699 4 17 0 0.000000 -1.626869 -0.442699 5 35 0 2.778126 0.000000 1.495325 6 35 0 -2.778126 0.000000 1.495325 7 17 0 2.620083 0.000000 -2.292701 8 17 0 -2.620083 0.000000 -2.292701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228089 0.000000 3 Cl 2.291738 2.291738 0.000000 4 Cl 2.291738 2.291738 3.253738 0.000000 5 Br 2.273503 4.806755 3.757742 3.757742 0.000000 6 Br 4.806755 2.273503 3.757742 3.757742 5.556253 7 Cl 2.092817 4.614716 3.596393 3.596393 3.791321 8 Cl 4.614716 2.092817 3.596393 3.596393 6.594680 6 7 8 6 Br 0.000000 7 Cl 6.594680 0.000000 8 Cl 3.791321 5.240167 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.614044 0.456167 2 13 0 0.000000 -1.614044 0.456167 3 17 0 1.626869 0.000000 0.441314 4 17 0 -1.626869 0.000000 0.441314 5 35 0 0.000000 2.778126 -1.496711 6 35 0 0.000000 -2.778126 -1.496711 7 17 0 0.000000 2.620083 2.291315 8 17 0 0.000000 -2.620083 2.291315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5437007 0.2496959 0.1956342 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9674285915 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 5.36D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41620014 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0096 4 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 13 0.002000343 0.000000000 0.000076986 2 13 -0.002000343 0.000000000 0.000076986 3 17 0.000000000 0.000812471 -0.000024058 4 17 0.000000000 -0.000812471 -0.000024058 5 35 -0.000165178 0.000000000 0.000665627 6 35 0.000165178 0.000000000 0.000665627 7 17 -0.000209925 0.000000000 -0.000718555 8 17 0.000209925 0.000000000 -0.000718555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000343 RMS 0.000689125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992979 RMS 0.000528701 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.48D-04 DEPred=-4.67D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.4270D+00 2.3671D-01 Trust test= 1.17D+00 RLast= 7.89D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.08291 0.08886 0.09995 0.10757 Eigenvalues --- 0.12687 0.13425 0.13619 0.13623 0.13690 Eigenvalues --- 0.13694 0.13941 0.14532 0.16565 0.17127 Eigenvalues --- 0.17832 0.18355 0.23709 RFO step: Lambda=-6.13015103D-05 EMin= 2.30519141D-03 Quartic linear search produced a step of 0.23679. Iteration 1 RMS(Cart)= 0.01076390 RMS(Int)= 0.00006569 Iteration 2 RMS(Cart)= 0.00005122 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002172 ClnCor: largest displacement from symmetrization is 3.31D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33076 0.00086 0.00186 0.00582 0.00768 4.33843 R2 4.33076 0.00086 0.00186 0.00582 0.00768 4.33843 R3 4.29630 0.00049 -0.00288 0.00680 0.00393 4.30022 R4 3.95485 0.00053 0.00807 -0.00486 0.00321 3.95806 R5 4.33076 0.00086 0.00186 0.00582 0.00768 4.33843 R6 4.33076 0.00086 0.00186 0.00582 0.00768 4.33843 R7 4.29630 0.00049 -0.00288 0.00680 0.00393 4.30022 R8 3.95485 0.00053 0.00807 -0.00486 0.00321 3.95806 A1 1.57867 -0.00054 -0.00435 -0.00361 -0.00799 1.57067 A2 1.93376 -0.00021 -0.00072 -0.00111 -0.00186 1.93190 A3 1.92223 -0.00024 -0.00040 -0.00207 -0.00250 1.91972 A4 1.93376 -0.00021 -0.00072 -0.00111 -0.00186 1.93190 A5 1.92223 -0.00024 -0.00040 -0.00207 -0.00250 1.91972 A6 2.10259 0.00099 0.00428 0.00695 0.01122 2.11382 A7 1.57867 -0.00054 -0.00435 -0.00361 -0.00799 1.57067 A8 1.93376 -0.00021 -0.00072 -0.00111 -0.00186 1.93190 A9 1.92223 -0.00024 -0.00040 -0.00207 -0.00250 1.91972 A10 1.93376 -0.00021 -0.00072 -0.00111 -0.00186 1.93190 A11 1.92223 -0.00024 -0.00040 -0.00207 -0.00250 1.91972 A12 2.10259 0.00099 0.00428 0.00695 0.01122 2.11382 A13 1.56284 0.00054 0.00437 0.00369 0.00806 1.57090 A14 1.56284 0.00054 0.00437 0.00369 0.00806 1.57090 D1 -0.01296 0.00002 0.00122 0.00623 0.00746 -0.00551 D2 -1.97657 0.00050 0.00397 0.00911 0.01305 -1.96352 D3 1.93636 -0.00049 -0.00102 0.00224 0.00124 1.93760 D4 0.01296 -0.00002 -0.00122 -0.00623 -0.00746 0.00551 D5 1.97657 -0.00050 -0.00397 -0.00911 -0.01305 1.96352 D6 -1.93636 0.00049 0.00102 -0.00224 -0.00124 -1.93760 D7 0.01296 -0.00002 -0.00122 -0.00623 -0.00746 0.00551 D8 1.97657 -0.00050 -0.00397 -0.00911 -0.01305 1.96352 D9 -1.93636 0.00049 0.00102 -0.00224 -0.00124 -1.93760 D10 -0.01296 0.00002 0.00122 0.00623 0.00746 -0.00551 D11 -1.97657 0.00050 0.00397 0.00911 0.01305 -1.96352 D12 1.93636 -0.00049 -0.00102 0.00224 0.00124 1.93760 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.024783 0.001800 NO RMS Displacement 0.010756 0.001200 NO Predicted change in Energy=-4.976115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.623463 0.000000 -0.458336 2 13 0 -1.623463 0.000000 -0.458336 3 17 0 0.000000 1.623276 -0.452016 4 17 0 0.000000 -1.623276 -0.452016 5 35 0 2.768041 0.000000 1.508440 6 35 0 -2.768041 0.000000 1.508440 7 17 0 2.628969 0.000000 -2.295714 8 17 0 -2.628969 0.000000 -2.295714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246926 0.000000 3 Cl 2.295800 2.295800 0.000000 4 Cl 2.295800 2.295800 3.246552 0.000000 5 Br 2.275580 4.811810 3.760380 3.760380 0.000000 6 Br 4.811810 2.275580 3.760380 3.760380 5.536081 7 Cl 2.094516 4.632400 3.598017 3.598017 3.806695 8 Cl 4.632400 2.094516 3.598017 3.598017 6.602976 6 7 8 6 Br 0.000000 7 Cl 6.602976 0.000000 8 Cl 3.806695 5.257937 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623463 0.459868 2 13 0 0.000000 -1.623463 0.459868 3 17 0 1.623276 0.000000 0.453548 4 17 0 -1.623276 0.000000 0.453548 5 35 0 0.000000 2.768041 -1.506908 6 35 0 0.000000 -2.768041 -1.506908 7 17 0 0.000000 2.628969 2.297246 8 17 0 0.000000 -2.628969 2.297246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5397213 0.2502819 0.1953507 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8421422897 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37734152. 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) = -2352.41625591 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 0.000725290 0.000000000 -0.000015227 2 13 -0.000725290 0.000000000 -0.000015227 3 17 0.000000000 0.000765460 0.000041500 4 17 0.000000000 -0.000765460 0.000041500 5 35 -0.000267544 0.000000000 -0.000101130 6 35 0.000267544 0.000000000 -0.000101130 7 17 -0.000242950 0.000000000 0.000074857 8 17 0.000242950 0.000000000 0.000074857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765460 RMS 0.000324084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379749 RMS 0.000231845 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.58D-05 DEPred=-4.98D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.4270D+00 1.2536D-01 Trust test= 1.12D+00 RLast= 4.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.06841 0.08886 0.10138 0.11385 Eigenvalues --- 0.11639 0.13428 0.13491 0.13493 0.13564 Eigenvalues --- 0.13565 0.13951 0.14543 0.16682 0.17127 Eigenvalues --- 0.17879 0.18529 0.26365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.51270128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11105 -0.11105 Iteration 1 RMS(Cart)= 0.00267724 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33843 0.00035 0.00085 0.00290 0.00375 4.34219 R2 4.33843 0.00035 0.00085 0.00290 0.00375 4.34219 R3 4.30022 -0.00022 0.00044 -0.00276 -0.00232 4.29790 R4 3.95806 -0.00018 0.00036 -0.00026 0.00010 3.95816 R5 4.33843 0.00035 0.00085 0.00290 0.00375 4.34219 R6 4.33843 0.00035 0.00085 0.00290 0.00375 4.34219 R7 4.30022 -0.00022 0.00044 -0.00276 -0.00232 4.29790 R8 3.95806 -0.00018 0.00036 -0.00026 0.00010 3.95816 A1 1.57067 0.00038 -0.00089 0.00152 0.00063 1.57131 A2 1.93190 -0.00021 -0.00021 -0.00113 -0.00134 1.93055 A3 1.91972 -0.00017 -0.00028 -0.00074 -0.00102 1.91871 A4 1.93190 -0.00021 -0.00021 -0.00113 -0.00134 1.93055 A5 1.91972 -0.00017 -0.00028 -0.00074 -0.00102 1.91871 A6 2.11382 0.00036 0.00125 0.00199 0.00324 2.11705 A7 1.57067 0.00038 -0.00089 0.00152 0.00063 1.57131 A8 1.93190 -0.00021 -0.00021 -0.00113 -0.00134 1.93055 A9 1.91972 -0.00017 -0.00028 -0.00074 -0.00102 1.91871 A10 1.93190 -0.00021 -0.00021 -0.00113 -0.00134 1.93055 A11 1.91972 -0.00017 -0.00028 -0.00074 -0.00102 1.91871 A12 2.11382 0.00036 0.00125 0.00199 0.00324 2.11705 A13 1.57090 -0.00038 0.00090 -0.00154 -0.00065 1.57026 A14 1.57090 -0.00038 0.00090 -0.00154 -0.00065 1.57026 D1 -0.00551 -0.00002 0.00083 -0.00273 -0.00190 -0.00741 D2 -1.96352 0.00008 0.00145 -0.00195 -0.00050 -1.96402 D3 1.93760 -0.00008 0.00014 -0.00303 -0.00289 1.93471 D4 0.00551 0.00002 -0.00083 0.00273 0.00190 0.00741 D5 1.96352 -0.00008 -0.00145 0.00195 0.00050 1.96402 D6 -1.93760 0.00008 -0.00014 0.00303 0.00289 -1.93471 D7 0.00551 0.00002 -0.00083 0.00273 0.00190 0.00741 D8 1.96352 -0.00008 -0.00145 0.00195 0.00050 1.96402 D9 -1.93760 0.00008 -0.00014 0.00303 0.00289 -1.93471 D10 -0.00551 -0.00002 0.00083 -0.00273 -0.00190 -0.00741 D11 -1.96352 0.00008 0.00145 -0.00195 -0.00050 -1.96402 D12 1.93760 -0.00008 0.00014 -0.00303 -0.00289 1.93471 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000232 0.000300 YES Maximum Displacement 0.007722 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-6.110764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624343 0.000000 -0.458075 2 13 0 -1.624343 0.000000 -0.458075 3 17 0 0.000000 1.625194 -0.449565 4 17 0 0.000000 -1.625194 -0.449565 5 35 0 2.767275 0.000000 1.508235 6 35 0 -2.767275 0.000000 1.508235 7 17 0 2.624882 0.000000 -2.298223 8 17 0 -2.624882 0.000000 -2.298223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248686 0.000000 3 Cl 2.297786 2.297786 0.000000 4 Cl 2.297786 2.297786 3.250389 0.000000 5 Br 2.274351 4.811723 3.759262 3.759262 0.000000 6 Br 4.811723 2.274351 3.759262 3.759262 5.534550 7 Cl 2.094570 4.630557 3.598444 3.598444 3.809120 8 Cl 4.630557 2.094570 3.598444 3.598444 6.600340 6 7 8 6 Br 0.000000 7 Cl 6.600340 0.000000 8 Cl 3.809120 5.249765 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.624343 0.459549 2 13 0 0.000000 -1.624343 0.459549 3 17 0 1.625194 0.000000 0.451039 4 17 0 -1.625194 0.000000 0.451039 5 35 0 0.000000 2.767275 -1.506761 6 35 0 0.000000 -2.767275 -1.506761 7 17 0 0.000000 2.624882 2.299697 8 17 0 0.000000 -2.624882 2.299697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5391572 0.2504779 0.1954619 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6688704218 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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. SCF Done: E(RB3LYP) = -2352.41626387 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 0.000121432 0.000000000 -0.000263991 2 13 -0.000121432 0.000000000 -0.000263991 3 17 0.000000000 0.000250204 0.000006558 4 17 0.000000000 -0.000250204 0.000006558 5 35 -0.000047369 0.000000000 0.000107774 6 35 0.000047369 0.000000000 0.000107774 7 17 -0.000197331 0.000000000 0.000149659 8 17 0.000197331 0.000000000 0.000149659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263991 RMS 0.000136100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257229 RMS 0.000130233 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.96D-06 DEPred=-6.11D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 1.4270D+00 3.6737D-02 Trust test= 1.30D+00 RLast= 1.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05908 0.08886 0.10146 0.10813 Eigenvalues --- 0.12740 0.13426 0.13494 0.13497 0.13565 Eigenvalues --- 0.13567 0.13955 0.14540 0.16658 0.17127 Eigenvalues --- 0.17881 0.18470 0.21765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.46787903D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45354 -0.46877 0.01523 Iteration 1 RMS(Cart)= 0.00217638 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34219 0.00004 0.00159 -0.00007 0.00152 4.34370 R2 4.34219 0.00004 0.00159 -0.00007 0.00152 4.34370 R3 4.29790 0.00007 -0.00111 0.00160 0.00049 4.29839 R4 3.95816 -0.00023 0.00000 -0.00111 -0.00111 3.95705 R5 4.34219 0.00004 0.00159 -0.00007 0.00152 4.34370 R6 4.34219 0.00004 0.00159 -0.00007 0.00152 4.34370 R7 4.29790 0.00007 -0.00111 0.00160 0.00049 4.29839 R8 3.95816 -0.00023 0.00000 -0.00111 -0.00111 3.95705 A1 1.57131 0.00026 0.00041 0.00080 0.00121 1.57251 A2 1.93055 -0.00012 -0.00058 -0.00049 -0.00107 1.92948 A3 1.91871 -0.00011 -0.00042 -0.00049 -0.00091 1.91780 A4 1.93055 -0.00012 -0.00058 -0.00049 -0.00107 1.92948 A5 1.91871 -0.00011 -0.00042 -0.00049 -0.00091 1.91780 A6 2.11705 0.00020 0.00130 0.00104 0.00233 2.11939 A7 1.57131 0.00026 0.00041 0.00080 0.00121 1.57251 A8 1.93055 -0.00012 -0.00058 -0.00049 -0.00107 1.92948 A9 1.91871 -0.00011 -0.00042 -0.00049 -0.00091 1.91780 A10 1.93055 -0.00012 -0.00058 -0.00049 -0.00107 1.92948 A11 1.91871 -0.00011 -0.00042 -0.00049 -0.00091 1.91780 A12 2.11705 0.00020 0.00130 0.00104 0.00233 2.11939 A13 1.57026 -0.00026 -0.00042 -0.00080 -0.00121 1.56905 A14 1.57026 -0.00026 -0.00042 -0.00080 -0.00121 1.56905 D1 -0.00741 0.00000 -0.00098 0.00009 -0.00089 -0.00829 D2 -1.96402 0.00004 -0.00043 0.00037 -0.00006 -1.96408 D3 1.93471 -0.00004 -0.00133 -0.00019 -0.00152 1.93319 D4 0.00741 0.00000 0.00098 -0.00009 0.00089 0.00829 D5 1.96402 -0.00004 0.00043 -0.00037 0.00006 1.96408 D6 -1.93471 0.00004 0.00133 0.00019 0.00152 -1.93319 D7 0.00741 0.00000 0.00098 -0.00009 0.00089 0.00829 D8 1.96402 -0.00004 0.00043 -0.00037 0.00006 1.96408 D9 -1.93471 0.00004 0.00133 0.00019 0.00152 -1.93319 D10 -0.00741 0.00000 -0.00098 0.00009 -0.00089 -0.00829 D11 -1.96402 0.00004 -0.00043 0.00037 -0.00006 -1.96408 D12 1.93471 -0.00004 -0.00133 -0.00019 -0.00152 1.93319 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.007161 0.001800 NO RMS Displacement 0.002177 0.001200 NO Predicted change in Energy=-2.047472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.623924 0.000000 -0.458284 2 13 0 -1.623924 0.000000 -0.458284 3 17 0 0.000000 1.626741 -0.448752 4 17 0 0.000000 -1.626741 -0.448752 5 35 0 2.765700 0.000000 1.508998 6 35 0 -2.765700 0.000000 1.508998 7 17 0 2.621093 0.000000 -2.299590 8 17 0 -2.621093 0.000000 -2.299590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247848 0.000000 3 Cl 2.298588 2.298588 0.000000 4 Cl 2.298588 2.298588 3.253481 0.000000 5 Br 2.274610 4.810302 3.758745 3.758745 0.000000 6 Br 4.810302 2.274610 3.758745 3.758745 5.531401 7 Cl 2.093980 4.627157 3.597501 3.597501 3.811332 8 Cl 4.627157 2.093980 3.597501 3.597501 6.597188 6 7 8 6 Br 0.000000 7 Cl 6.597188 0.000000 8 Cl 3.811332 5.242186 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623924 0.459936 2 13 0 0.000000 -1.623924 0.459936 3 17 0 1.626741 0.000000 0.450403 4 17 0 -1.626741 0.000000 0.450403 5 35 0 0.000000 2.765700 -1.507346 6 35 0 0.000000 -2.765700 -1.507346 7 17 0 0.000000 2.621093 2.301242 8 17 0 0.000000 -2.621093 2.301242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385223 0.2507870 0.1956197 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7183237574 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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. SCF Done: E(RB3LYP) = -2352.41626633 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 4 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 13 -0.000094258 0.000000000 -0.000042745 2 13 0.000094258 0.000000000 -0.000042745 3 17 0.000000000 -0.000044696 0.000003621 4 17 0.000000000 0.000044696 0.000003621 5 35 -0.000032166 0.000000000 0.000014214 6 35 0.000032166 0.000000000 0.000014214 7 17 -0.000052846 0.000000000 0.000024911 8 17 0.000052846 0.000000000 0.000024911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094258 RMS 0.000038049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092871 RMS 0.000050975 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.47D-06 DEPred=-2.05D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-03 DXNew= 1.4270D+00 2.1037D-02 Trust test= 1.20D+00 RLast= 7.01D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05648 0.08886 0.10144 0.11487 Eigenvalues --- 0.13062 0.13426 0.13506 0.13509 0.13575 Eigenvalues --- 0.13578 0.13958 0.14537 0.15635 0.16941 Eigenvalues --- 0.17127 0.17879 0.19206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.28403383D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34263 -0.41326 0.04256 0.02808 Iteration 1 RMS(Cart)= 0.00104076 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34370 -0.00008 0.00004 -0.00045 -0.00041 4.34329 R2 4.34370 -0.00008 0.00004 -0.00045 -0.00041 4.34329 R3 4.29839 0.00000 0.00022 -0.00029 -0.00007 4.29832 R4 3.95705 -0.00005 -0.00048 0.00011 -0.00037 3.95668 R5 4.34370 -0.00008 0.00004 -0.00045 -0.00041 4.34329 R6 4.34370 -0.00008 0.00004 -0.00045 -0.00041 4.34329 R7 4.29839 0.00000 0.00022 -0.00029 -0.00007 4.29832 R8 3.95705 -0.00005 -0.00048 0.00011 -0.00037 3.95668 A1 1.57251 0.00009 0.00059 0.00005 0.00065 1.57316 A2 1.92948 -0.00004 -0.00022 -0.00020 -0.00042 1.92906 A3 1.91780 -0.00004 -0.00017 -0.00016 -0.00032 1.91748 A4 1.92948 -0.00004 -0.00022 -0.00020 -0.00042 1.92906 A5 1.91780 -0.00004 -0.00017 -0.00016 -0.00032 1.91748 A6 2.11939 0.00007 0.00026 0.00051 0.00077 2.12016 A7 1.57251 0.00009 0.00059 0.00005 0.00065 1.57316 A8 1.92948 -0.00004 -0.00022 -0.00020 -0.00042 1.92906 A9 1.91780 -0.00004 -0.00017 -0.00016 -0.00032 1.91748 A10 1.92948 -0.00004 -0.00022 -0.00020 -0.00042 1.92906 A11 1.91780 -0.00004 -0.00017 -0.00016 -0.00032 1.91748 A12 2.11939 0.00007 0.00026 0.00051 0.00077 2.12016 A13 1.56905 -0.00009 -0.00060 -0.00005 -0.00065 1.56840 A14 1.56905 -0.00009 -0.00060 -0.00005 -0.00065 1.56840 D1 -0.00829 0.00000 -0.00038 0.00019 -0.00018 -0.00848 D2 -1.96408 0.00001 -0.00035 0.00042 0.00007 -1.96401 D3 1.93319 -0.00001 -0.00035 0.00003 -0.00033 1.93286 D4 0.00829 0.00000 0.00038 -0.00019 0.00018 0.00848 D5 1.96408 -0.00001 0.00035 -0.00042 -0.00007 1.96401 D6 -1.93319 0.00001 0.00035 -0.00003 0.00033 -1.93286 D7 0.00829 0.00000 0.00038 -0.00019 0.00018 0.00848 D8 1.96408 -0.00001 0.00035 -0.00042 -0.00007 1.96401 D9 -1.93319 0.00001 0.00035 -0.00003 0.00033 -1.93286 D10 -0.00829 0.00000 -0.00038 0.00019 -0.00018 -0.00848 D11 -1.96408 0.00001 -0.00035 0.00042 0.00007 -1.96401 D12 1.93319 -0.00001 -0.00035 0.00003 -0.00033 1.93286 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003023 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-2.999771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.623242 0.000000 -0.458353 2 13 0 -1.623242 0.000000 -0.458353 3 17 0 0.000000 1.627112 -0.448610 4 17 0 0.000000 -1.627112 -0.448610 5 35 0 2.764366 0.000000 1.509266 6 35 0 -2.764366 0.000000 1.509266 7 17 0 2.619494 0.000000 -2.299932 8 17 0 -2.619494 0.000000 -2.299932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246483 0.000000 3 Cl 2.298369 2.298369 0.000000 4 Cl 2.298369 2.298369 3.254224 0.000000 5 Br 2.274575 4.808599 3.757990 3.757990 0.000000 6 Br 4.808599 2.274575 3.757990 3.757990 5.528732 7 Cl 2.093784 4.625172 3.596753 3.596753 3.811952 8 Cl 4.625172 2.093784 3.596753 3.596753 6.595144 6 7 8 6 Br 0.000000 7 Cl 6.595144 0.000000 8 Cl 3.811952 5.238987 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623242 0.460067 2 13 0 0.000000 -1.623242 0.460067 3 17 0 1.627112 0.000000 0.450323 4 17 0 -1.627112 0.000000 0.450323 5 35 0 0.000000 2.764366 -1.507552 6 35 0 0.000000 -2.764366 -1.507552 7 17 0 0.000000 2.619494 2.301645 8 17 0 0.000000 -2.619494 2.301645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383423 0.2510095 0.1957441 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8478828426 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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 EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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. SCF Done: E(RB3LYP) = -2352.41626675 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0097 4 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 13 -0.000070831 0.000000000 0.000006829 2 13 0.000070831 0.000000000 0.000006829 3 17 0.000000000 -0.000048321 0.000001306 4 17 0.000000000 0.000048321 0.000001306 5 35 -0.000003499 0.000000000 0.000015598 6 35 0.000003499 0.000000000 0.000015598 7 17 0.000001463 0.000000000 -0.000023732 8 17 -0.000001463 0.000000000 -0.000023732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070831 RMS 0.000026174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042833 RMS 0.000018540 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.13D-07 DEPred=-3.00D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.35D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.05725 0.08886 0.09680 0.10140 Eigenvalues --- 0.11931 0.13426 0.13497 0.13513 0.13517 Eigenvalues --- 0.13582 0.13585 0.13960 0.14536 0.16990 Eigenvalues --- 0.17127 0.17878 0.22233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.48733329D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63125 -0.75212 0.08977 0.04499 -0.01388 Iteration 1 RMS(Cart)= 0.00043372 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34329 -0.00004 -0.00045 -0.00001 -0.00046 4.34283 R2 4.34329 -0.00004 -0.00045 -0.00001 -0.00046 4.34283 R3 4.29832 0.00001 0.00002 0.00009 0.00011 4.29843 R4 3.95668 0.00002 -0.00006 0.00018 0.00012 3.95680 R5 4.34329 -0.00004 -0.00045 -0.00001 -0.00046 4.34283 R6 4.34329 -0.00004 -0.00045 -0.00001 -0.00046 4.34283 R7 4.29832 0.00001 0.00002 0.00009 0.00011 4.29843 R8 3.95668 0.00002 -0.00006 0.00018 0.00012 3.95680 A1 1.57316 0.00002 0.00013 0.00008 0.00021 1.57337 A2 1.92906 -0.00001 -0.00012 -0.00003 -0.00015 1.92892 A3 1.91748 -0.00001 -0.00010 0.00000 -0.00010 1.91738 A4 1.92906 -0.00001 -0.00012 -0.00003 -0.00015 1.92892 A5 1.91748 -0.00001 -0.00010 0.00000 -0.00010 1.91738 A6 2.12016 0.00002 0.00026 0.00000 0.00026 2.12041 A7 1.57316 0.00002 0.00013 0.00008 0.00021 1.57337 A8 1.92906 -0.00001 -0.00012 -0.00003 -0.00015 1.92892 A9 1.91748 -0.00001 -0.00010 0.00000 -0.00010 1.91738 A10 1.92906 -0.00001 -0.00012 -0.00003 -0.00015 1.92892 A11 1.91748 -0.00001 -0.00010 0.00000 -0.00010 1.91738 A12 2.12016 0.00002 0.00026 0.00000 0.00026 2.12041 A13 1.56840 -0.00002 -0.00013 -0.00008 -0.00021 1.56819 A14 1.56840 -0.00002 -0.00013 -0.00008 -0.00021 1.56819 D1 -0.00848 0.00000 0.00015 -0.00009 0.00006 -0.00842 D2 -1.96401 0.00001 0.00025 -0.00009 0.00016 -1.96385 D3 1.93286 0.00000 0.00008 -0.00006 0.00003 1.93289 D4 0.00848 0.00000 -0.00015 0.00009 -0.00006 0.00842 D5 1.96401 -0.00001 -0.00025 0.00009 -0.00016 1.96385 D6 -1.93286 0.00000 -0.00008 0.00006 -0.00003 -1.93289 D7 0.00848 0.00000 -0.00015 0.00009 -0.00006 0.00842 D8 1.96401 -0.00001 -0.00025 0.00009 -0.00016 1.96385 D9 -1.93286 0.00000 -0.00008 0.00006 -0.00003 -1.93289 D10 -0.00848 0.00000 0.00015 -0.00009 0.00006 -0.00842 D11 -1.96401 0.00001 0.00025 -0.00009 0.00016 -1.96385 D12 1.93286 0.00000 0.00008 -0.00006 0.00003 1.93289 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001367 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.052335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2984 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2984 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2984 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0938 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1354 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.5273 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.8632 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5273 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.8632 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.476 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1354 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5273 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8632 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.5273 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.8632 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.476 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8625 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8625 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.4858 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -112.5295 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 110.7449 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.4858 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 112.5295 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -110.7449 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.4858 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 112.5295 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -110.7449 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.4858 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -112.5295 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 110.7449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.623242 0.000000 -0.458353 2 13 0 -1.623242 0.000000 -0.458353 3 17 0 0.000000 1.627112 -0.448610 4 17 0 0.000000 -1.627112 -0.448610 5 35 0 2.764366 0.000000 1.509266 6 35 0 -2.764366 0.000000 1.509266 7 17 0 2.619494 0.000000 -2.299932 8 17 0 -2.619494 0.000000 -2.299932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246483 0.000000 3 Cl 2.298369 2.298369 0.000000 4 Cl 2.298369 2.298369 3.254224 0.000000 5 Br 2.274575 4.808599 3.757990 3.757990 0.000000 6 Br 4.808599 2.274575 3.757990 3.757990 5.528732 7 Cl 2.093784 4.625172 3.596753 3.596753 3.811952 8 Cl 4.625172 2.093784 3.596753 3.596753 6.595144 6 7 8 6 Br 0.000000 7 Cl 6.595144 0.000000 8 Cl 3.811952 5.238987 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.623242 0.460067 2 13 0 0.000000 -1.623242 0.460067 3 17 0 1.627112 0.000000 0.450323 4 17 0 -1.627112 0.000000 0.450323 5 35 0 0.000000 2.764366 -1.507552 6 35 0 0.000000 -2.764366 -1.507552 7 17 0 0.000000 2.619494 2.301645 8 17 0 0.000000 -2.619494 2.301645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5383423 0.2510095 0.1957441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59180-101.59178-101.53727-101.53726 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52752 -9.52746 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28460 -7.28118 Alpha occ. eigenvalues -- -7.28115 -7.23064 -7.23064 -7.22598 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91061 -0.88770 -0.83721 -0.83566 -0.78017 Alpha occ. eigenvalues -- -0.77943 -0.51121 -0.50839 -0.46388 -0.43576 Alpha occ. eigenvalues -- -0.42582 -0.41230 -0.41202 -0.40137 -0.38670 Alpha occ. eigenvalues -- -0.37259 -0.35485 -0.35259 -0.35066 -0.34941 Alpha occ. eigenvalues -- -0.32295 -0.32278 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04773 -0.03211 0.01411 0.01956 Alpha virt. eigenvalues -- 0.02801 0.03033 0.05129 0.08362 0.11550 Alpha virt. eigenvalues -- 0.13385 0.14617 0.14937 0.17137 0.18199 Alpha virt. eigenvalues -- 0.19675 0.27905 0.32837 0.33001 0.33491 Alpha virt. eigenvalues -- 0.33678 0.34874 0.37526 0.37700 0.37837 Alpha virt. eigenvalues -- 0.40936 0.43196 0.43775 0.47857 0.47932 Alpha virt. eigenvalues -- 0.50573 0.51284 0.52091 0.53705 0.54164 Alpha virt. eigenvalues -- 0.54398 0.55275 0.55284 0.58697 0.61772 Alpha virt. eigenvalues -- 0.61973 0.63107 0.64145 0.65061 0.65089 Alpha virt. eigenvalues -- 0.66700 0.69182 0.74046 0.79901 0.80705 Alpha virt. eigenvalues -- 0.81575 0.84442 0.84529 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85767 0.86032 0.89702 0.95223 0.95324 Alpha virt. eigenvalues -- 0.97357 0.97543 1.05753 1.06501 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25501 1.25847 19.15909 19.51494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289827 -0.043712 0.199008 0.199008 0.449409 -0.002334 2 Al -0.043712 11.289827 0.199008 0.199008 -0.002334 0.449409 3 Cl 0.199008 0.199008 16.884457 -0.050093 -0.018055 -0.018055 4 Cl 0.199008 0.199008 -0.050093 16.884457 -0.018055 -0.018055 5 Br 0.449409 -0.002334 -0.018055 -0.018055 6.755150 0.000005 6 Br -0.002334 0.449409 -0.018055 -0.018055 0.000005 6.755150 7 Cl 0.420066 -0.004524 -0.018397 -0.018397 -0.017310 -0.000003 8 Cl -0.004524 0.420066 -0.018397 -0.018397 -0.000003 -0.017310 7 8 1 Al 0.420066 -0.004524 2 Al -0.004524 0.420066 3 Cl -0.018397 -0.018397 4 Cl -0.018397 -0.018397 5 Br -0.017310 -0.000003 6 Br -0.000003 -0.017310 7 Cl 16.823508 0.000022 8 Cl 0.000022 16.823508 Mulliken charges: 1 1 Al 0.493251 2 Al 0.493251 3 Cl -0.159476 4 Cl -0.159476 5 Br -0.148807 6 Br -0.148807 7 Cl -0.184967 8 Cl -0.184967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493251 2 Al 0.493251 3 Cl -0.159476 4 Cl -0.159476 5 Br -0.148807 6 Br -0.148807 7 Cl -0.184967 8 Cl -0.184967 Electronic spatial extent (au): = 2830.9148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1662 Tot= 0.1662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9118 YY= -116.8719 ZZ= -114.5068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5184 YY= -5.4417 ZZ= -3.0767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0165 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7065 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.7951 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.3403 YYYY= -3100.4371 ZZZZ= -1426.9858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -573.2187 XXZZ= -330.3095 YYZZ= -767.9912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258478828426D+02 E-N=-7.235122399493D+03 KE= 2.329922574905D+03 Symmetry A1 KE= 1.052370371701D+03 Symmetry A2 KE= 1.119184301228D+02 Symmetry B1 KE= 4.820993638176D+02 Symmetry B2 KE= 6.835344092639D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\05-Feb-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\JNNG_AlCl2B risomer1_opt_631Gpp_1\\0,1\Al,1.6232416465,0.,-0.4583526774\Al,-1.6232 416465,0.,-0.4583526774\Cl,0.,1.6271120302,-0.4486095408\Cl,0.,-1.6271 120302,-0.4486095408\Br,2.7643658105,0.,1.5092664052\Br,-2.7643658105, 0.,1.5092664052\Cl,2.6194935084,0.,-2.2999315571\Cl,-2.6194935084,0.,- 2.2999315571\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.4162667\RMS D=1.342e-09\RMSF=2.617e-05\Dipole=0.,0.,-0.0653912\Quadrupole=-4.04578 19,6.3332135,-2.2874316,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 1 minutes 60.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 5 22:00:59 2015.