Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103785/Gau-26104.inp" -scrdir="/home/scan-user-1/run/103785/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26108. 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 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474036.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Al2Cl4Br2 optimisation4 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98611 -0.23825 -0.24238 Al -1.27454 0.52157 -0.19233 Cl -1.83839 2.53349 -0.33578 Cl 3.38791 1.3062 -0.41695 Br -2.82365 -1.14387 -0.11856 Cl 2.56338 -2.24961 -0.20003 Cl 0.40957 0.23973 1.61461 Br 0.31313 0.05474 -1.7949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.093 estimate D2E/DX2 ! ! R2 R(1,6) 2.093 estimate D2E/DX2 ! ! R3 R(1,7) 2.4824 estimate D2E/DX2 ! ! R4 R(1,8) 2.3011 estimate D2E/DX2 ! ! R5 R(2,3) 2.0944 estimate D2E/DX2 ! ! R6 R(2,5) 2.2757 estimate D2E/DX2 ! ! R7 R(2,7) 2.4861 estimate D2E/DX2 ! ! R8 R(2,8) 2.3037 estimate D2E/DX2 ! ! A1 A(4,1,6) 121.741 estimate D2E/DX2 ! ! A2 A(4,1,7) 110.222 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.676 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.1858 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.6658 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.0579 estimate D2E/DX2 ! ! A7 A(3,2,5) 121.465 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.9416 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.4248 estimate D2E/DX2 ! ! A10 A(5,2,7) 110.769 estimate D2E/DX2 ! ! A11 A(5,2,8) 110.0836 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.9041 estimate D2E/DX2 ! ! A13 A(1,7,2) 84.741 estimate D2E/DX2 ! ! A14 A(1,8,2) 93.297 estimate D2E/DX2 ! ! D1 D(4,1,7,2) 111.4103 estimate D2E/DX2 ! ! D2 D(6,1,7,2) -111.4719 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.0393 estimate D2E/DX2 ! ! D4 D(4,1,8,2) -111.9053 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 111.9493 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0423 estimate D2E/DX2 ! ! D7 D(3,2,7,1) -111.0334 estimate D2E/DX2 ! ! D8 D(5,2,7,1) 111.9577 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0393 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 111.5044 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -112.5852 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.0422 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 1.986109 -0.238246 -0.242376 2 13 0 -1.274539 0.521566 -0.192329 3 17 0 -1.838394 2.533487 -0.335780 4 17 0 3.387909 1.306200 -0.416949 5 35 0 -2.823653 -1.143870 -0.118564 6 17 0 2.563381 -2.249613 -0.200031 7 17 0 0.409571 0.239728 1.614606 8 35 0 0.313131 0.054738 -1.794904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348379 0.000000 3 Cl 4.724198 2.094358 0.000000 4 Cl 2.093044 4.733342 5.369084 0.000000 5 Br 4.895845 2.275714 3.813250 6.683964 0.000000 6 Cl 2.092996 4.733827 6.501700 3.656598 5.499949 7 Cl 2.482401 2.486096 3.757484 3.759664 3.920709 8 Br 2.301095 2.303665 3.591977 3.594326 3.753157 6 7 8 6 Cl 0.000000 7 Cl 3.758806 0.000000 8 Br 3.594062 3.415886 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.990583 -0.227918 0.193131 2 13 0 -1.271408 0.527472 0.171991 3 17 0 -1.834216 2.544727 0.155654 4 17 0 3.394300 1.324623 0.187893 5 35 0 -2.818105 -1.138218 0.062093 6 17 0 2.570731 -2.237155 0.109279 7 17 0 0.341803 0.112176 2.017459 8 35 0 0.378568 0.179689 -1.397562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5761636 0.2739433 0.2383436 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 782.7012041632 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.39277290 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57078-101.53780-101.53743-101.53735 -56.16164 Alpha occ. eigenvalues -- -56.16139 -9.50303 -9.47157 -9.47120 -9.47114 Alpha occ. eigenvalues -- -7.26108 -7.26070 -7.25699 -7.23120 -7.23083 Alpha occ. eigenvalues -- -7.23077 -7.22654 -7.22630 -7.22618 -7.22611 Alpha occ. eigenvalues -- -7.22594 -7.22588 -4.25162 -4.25031 -2.80570 Alpha occ. eigenvalues -- -2.80469 -2.80463 -2.80349 -2.80278 -2.80137 Alpha occ. eigenvalues -- -0.88114 -0.85395 -0.84070 -0.83564 -0.83169 Alpha occ. eigenvalues -- -0.78016 -0.51087 -0.49376 -0.44037 -0.43055 Alpha occ. eigenvalues -- -0.42541 -0.40580 -0.39693 -0.39173 -0.38129 Alpha occ. eigenvalues -- -0.36982 -0.35834 -0.35793 -0.35060 -0.34948 Alpha occ. eigenvalues -- -0.34450 -0.33973 -0.32255 -0.31921 Alpha virt. eigenvalues -- -0.06813 -0.05728 -0.03086 0.01255 0.02026 Alpha virt. eigenvalues -- 0.03047 0.03594 0.04940 0.08653 0.11661 Alpha virt. eigenvalues -- 0.13461 0.14567 0.15559 0.17753 0.18111 Alpha virt. eigenvalues -- 0.20754 0.30685 0.32545 0.33147 0.33474 Alpha virt. eigenvalues -- 0.34073 0.34883 0.36601 0.39768 0.40530 Alpha virt. eigenvalues -- 0.42041 0.42714 0.43655 0.46869 0.46932 Alpha virt. eigenvalues -- 0.49378 0.50990 0.52579 0.53392 0.53679 Alpha virt. eigenvalues -- 0.55004 0.57151 0.58407 0.59906 0.60723 Alpha virt. eigenvalues -- 0.61418 0.62943 0.64892 0.65958 0.66684 Alpha virt. eigenvalues -- 0.67912 0.71299 0.73369 0.82934 0.83675 Alpha virt. eigenvalues -- 0.84120 0.85016 0.85206 0.85483 0.85629 Alpha virt. eigenvalues -- 0.85776 0.86265 0.91642 0.92172 0.93630 Alpha virt. eigenvalues -- 0.95281 0.96371 1.00231 1.01122 1.04511 Alpha virt. eigenvalues -- 1.21893 1.24166 1.27575 19.28739 19.79903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.297543 -0.044984 -0.004827 0.419129 -0.002418 0.418422 2 Al -0.044984 11.318556 0.414156 -0.004096 0.444739 -0.004024 3 Cl -0.004827 0.414156 16.829646 0.000043 -0.017228 -0.000002 4 Cl 0.419129 -0.004096 0.000043 16.823088 -0.000002 -0.017302 5 Br -0.002418 0.444739 -0.017228 -0.000002 6.761813 0.000022 6 Cl 0.418422 -0.004024 -0.000002 -0.017302 0.000022 16.823042 7 Cl 0.172024 0.166557 -0.013910 -0.013825 -0.013364 -0.013907 8 Br 0.245831 0.244903 -0.023461 -0.023342 -0.024415 -0.023439 7 8 1 Al 0.172024 0.245831 2 Al 0.166557 0.244903 3 Cl -0.013910 -0.023461 4 Cl -0.013825 -0.023342 5 Br -0.013364 -0.024415 6 Cl -0.013907 -0.023439 7 Cl 17.060478 -0.047743 8 Br -0.047743 6.618762 Mulliken charges: 1 1 Al 0.499282 2 Al 0.464193 3 Cl -0.184418 4 Cl -0.183693 5 Br -0.149146 6 Cl -0.182810 7 Cl -0.296310 8 Br 0.032903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.499282 2 Al 0.464193 3 Cl -0.184418 4 Cl -0.183693 5 Br -0.149146 6 Cl -0.182810 7 Cl -0.296310 8 Br 0.032903 Electronic spatial extent (au): = 3177.9854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1297 Y= 0.0870 Z= -1.0890 Tot= 1.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.1394 YY= -114.2267 ZZ= -104.1421 XY= 0.2110 XZ= -0.5014 YZ= -0.3426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6366 YY= -2.7240 ZZ= 7.3607 XY= 0.2110 XZ= -0.5014 YZ= -0.3426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -91.4216 YYY= -36.6475 ZZZ= -52.6663 XYY= -30.4601 XXY= -12.0131 XXZ= -17.0909 XZZ= -26.6488 YZZ= -10.5901 YYZ= -17.9743 XYZ= -0.4928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3054.8374 YYYY= -1301.1139 ZZZZ= -626.4001 XXXY= 115.3130 XXXZ= -26.4301 YYYX= 136.9717 YYYZ= -11.4834 ZZZX= -26.0704 ZZZY= -12.2473 XXYY= -734.6678 XXZZ= -579.5586 YYZZ= -324.6987 XXYZ= -4.4886 YYXZ= -8.4416 ZZXY= 33.1388 N-N= 7.827012041632D+02 E-N=-7.149603547295D+03 KE= 2.329861480317D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.011869570 -0.000660703 0.034233003 2 13 -0.009903796 0.004380298 0.034240287 3 17 -0.000248636 0.000191771 0.001495101 4 17 0.000350153 0.000052225 0.001489583 5 35 -0.000269792 0.000099108 0.001478727 6 17 0.000329212 -0.000028964 0.001488770 7 17 -0.000749890 -0.001615261 -0.029035431 8 35 -0.001376823 -0.002418474 -0.045390042 ------------------------------------------------------------------- Cartesian Forces: Max 0.045390042 RMS 0.015174530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031845081 RMS 0.009318730 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 --- 0.00919 0.09902 0.09983 0.10347 0.11414 Eigenvalues --- 0.11492 0.11677 0.13939 0.13989 0.14019 Eigenvalues --- 0.14076 0.16347 0.16879 0.17736 0.25000 Eigenvalues --- 0.25694 0.25795 0.25799 RFO step: Lambda=-2.13388496D-02 EMin= 9.18948852D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06420502 RMS(Int)= 0.00120407 Iteration 2 RMS(Cart)= 0.00273552 RMS(Int)= 0.00008805 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00008805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95528 0.00015 0.00000 0.00041 0.00041 3.95569 R2 3.95519 0.00015 0.00000 0.00041 0.00041 3.95560 R3 4.69106 -0.01784 0.00000 -0.10204 -0.10208 4.58897 R4 4.34844 0.03185 0.00000 0.17495 0.17500 4.52343 R5 3.95776 0.00015 0.00000 0.00041 0.00041 3.95817 R6 4.30048 0.00016 0.00000 0.00090 0.00090 4.30137 R7 4.69804 -0.01766 0.00000 -0.10156 -0.10161 4.59643 R8 4.35330 0.03163 0.00000 0.17450 0.17454 4.52784 A1 2.12478 -0.00035 0.00000 -0.00111 -0.00132 2.12347 A2 1.92374 -0.00184 0.00000 -0.00904 -0.00908 1.91466 A3 1.91421 0.00247 0.00000 0.01135 0.01127 1.92548 A4 1.92310 -0.00182 0.00000 -0.00901 -0.00905 1.91406 A5 1.91403 0.00246 0.00000 0.01126 0.01119 1.92522 A6 1.58926 -0.00097 0.00000 -0.00362 -0.00361 1.58565 A7 2.11996 -0.00036 0.00000 -0.00116 -0.00138 2.11859 A8 1.91884 -0.00183 0.00000 -0.00908 -0.00912 1.90972 A9 1.90982 0.00246 0.00000 0.01131 0.01124 1.92106 A10 1.93328 -0.00196 0.00000 -0.00965 -0.00969 1.92360 A11 1.92132 0.00263 0.00000 0.01208 0.01201 1.93333 A12 1.58658 -0.00095 0.00000 -0.00358 -0.00356 1.58301 A13 1.47901 0.01175 0.00000 0.06395 0.06374 1.54275 A14 1.62834 -0.00983 0.00000 -0.05676 -0.05657 1.57177 D1 1.94448 0.00197 0.00000 0.00925 0.00918 1.95366 D2 -1.94555 -0.00196 0.00000 -0.00925 -0.00918 -1.95474 D3 -0.00069 0.00000 0.00000 -0.00004 -0.00004 -0.00073 D4 -1.95312 0.00194 0.00000 0.00928 0.00937 -1.94374 D5 1.95388 -0.00194 0.00000 -0.00926 -0.00936 1.94452 D6 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D7 -1.93790 -0.00198 0.00000 -0.00929 -0.00922 -1.94712 D8 1.95403 0.00212 0.00000 0.01000 0.00993 1.96397 D9 0.00069 0.00000 0.00000 0.00004 0.00004 0.00073 D10 1.94612 -0.00194 0.00000 -0.00934 -0.00945 1.93667 D11 -1.96498 0.00206 0.00000 0.00980 0.00991 -1.95508 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 Item Value Threshold Converged? Maximum Force 0.031845 0.000450 NO RMS Force 0.009319 0.000300 NO Maximum Displacement 0.220347 0.001800 NO RMS Displacement 0.063644 0.001200 NO Predicted change in Energy=-1.105943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.005675 -0.242827 -0.246165 2 13 0 -1.294181 0.525651 -0.197761 3 17 0 -1.859074 2.540879 -0.281420 4 17 0 3.411436 1.304021 -0.359450 5 35 0 -2.844453 -1.135331 -0.060532 6 17 0 2.587307 -2.251156 -0.146877 7 17 0 0.405439 0.232749 1.517384 8 35 0 0.311366 0.050002 -1.911506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.388502 0.000000 3 Cl 4.763039 2.094576 0.000000 4 Cl 2.093260 4.772298 5.414257 0.000000 5 Br 4.935054 2.276189 3.812386 6.721304 0.000000 6 Cl 2.093213 4.772755 6.538501 3.655634 5.545857 7 Cl 2.428381 2.432329 3.700159 3.702182 3.863063 8 Br 2.393699 2.396027 3.684083 3.686716 3.845818 6 7 8 6 Cl 0.000000 7 Cl 3.701364 0.000000 8 Br 3.686346 3.435046 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.012094 -0.227964 0.206230 2 13 0 -1.291866 0.523422 0.171309 3 17 0 -1.866480 2.536463 0.240072 4 17 0 3.410683 1.327005 0.294297 5 35 0 -2.835099 -1.147781 0.090385 6 17 0 2.602674 -2.235467 0.154392 7 17 0 0.330342 0.084964 1.929836 8 35 0 0.392937 0.206029 -1.502504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655562 0.2679140 0.2353998 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 782.1980212859 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005490 0.001284 -0.001676 Ang= -0.67 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40480763 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000073917 0.001158827 0.019707692 2 13 0.000916665 0.000935479 0.019532005 3 17 0.000231778 -0.000259494 0.000480776 4 17 -0.000313770 -0.000130784 0.000474216 5 35 0.000334315 0.000194561 0.000495595 6 17 -0.000213191 0.000305599 0.000443402 7 17 -0.000585201 -0.001211991 -0.022231418 8 35 -0.000444513 -0.000992196 -0.018902267 ------------------------------------------------------------------- Cartesian Forces: Max 0.022231418 RMS 0.008238387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014407449 RMS 0.004847499 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= -1.20D-02 DEPred=-1.11D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0352D-01 Trust test= 1.09D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.06721 0.09944 0.10389 0.11410 Eigenvalues --- 0.11499 0.13050 0.13956 0.14008 0.14029 Eigenvalues --- 0.14391 0.16322 0.16870 0.17726 0.25009 Eigenvalues --- 0.25698 0.25797 0.25806 RFO step: Lambda=-4.80790086D-03 EMin= 8.80471777D-03 Quartic linear search produced a step of 1.39334. Iteration 1 RMS(Cart)= 0.08473992 RMS(Int)= 0.02371807 Iteration 2 RMS(Cart)= 0.02727384 RMS(Int)= 0.00033552 Iteration 3 RMS(Cart)= 0.00026064 RMS(Int)= 0.00030680 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95569 -0.00033 0.00057 -0.00365 -0.00308 3.95261 R2 3.95560 -0.00033 0.00057 -0.00363 -0.00307 3.95253 R3 4.58897 -0.01441 -0.14224 -0.15209 -0.29408 4.29489 R4 4.52343 0.01244 0.24383 -0.03429 0.20933 4.73277 R5 3.95817 -0.00033 0.00057 -0.00365 -0.00308 3.95510 R6 4.30137 -0.00034 0.00125 -0.00816 -0.00691 4.29446 R7 4.59643 -0.01433 -0.14157 -0.15330 -0.29464 4.30179 R8 4.52784 0.01248 0.24319 -0.03151 0.21147 4.73930 A1 2.12347 0.00025 -0.00183 0.00593 0.00365 2.12712 A2 1.91466 -0.00069 -0.01265 0.00285 -0.00987 1.90479 A3 1.92548 0.00061 0.01571 -0.00689 0.00863 1.93411 A4 1.91406 -0.00068 -0.01261 0.00295 -0.00974 1.90431 A5 1.92522 0.00060 0.01559 -0.00695 0.00845 1.93368 A6 1.58565 -0.00027 -0.00503 0.00073 -0.00422 1.58144 A7 2.11859 0.00024 -0.00192 0.00592 0.00347 2.12206 A8 1.90972 -0.00071 -0.01271 0.00256 -0.01024 1.89948 A9 1.92106 0.00063 0.01566 -0.00646 0.00898 1.93004 A10 1.92360 -0.00082 -0.01349 0.00170 -0.01188 1.91172 A11 1.93333 0.00076 0.01673 -0.00557 0.01096 1.94429 A12 1.58301 -0.00030 -0.00497 0.00034 -0.00458 1.57843 A13 1.54275 0.00608 0.08881 0.02510 0.11485 1.65760 A14 1.57177 -0.00552 -0.07882 -0.02617 -0.10605 1.46572 D1 1.95366 0.00044 0.01280 -0.00649 0.00619 1.95985 D2 -1.95474 -0.00043 -0.01280 0.00688 -0.00579 -1.96053 D3 -0.00073 0.00000 -0.00006 0.00017 0.00012 -0.00061 D4 -1.94374 0.00075 0.01306 -0.00245 0.01083 -1.93291 D5 1.94452 -0.00075 -0.01304 0.00217 -0.01108 1.93344 D6 0.00074 0.00000 0.00000 -0.00019 -0.00018 0.00055 D7 -1.94712 -0.00046 -0.01285 0.00624 -0.00646 -1.95358 D8 1.96397 0.00057 0.01384 -0.00576 0.00793 1.97189 D9 0.00073 0.00000 0.00006 -0.00017 -0.00012 0.00061 D10 1.93667 -0.00078 -0.01316 0.00208 -0.01133 1.92535 D11 -1.95508 0.00088 0.01380 -0.00086 0.01319 -1.94188 D12 -0.00074 0.00000 0.00000 0.00019 0.00018 -0.00055 Item Value Threshold Converged? Maximum Force 0.014407 0.000450 NO RMS Force 0.004847 0.000300 NO Maximum Displacement 0.378882 0.001800 NO RMS Displacement 0.104266 0.001200 NO Predicted change in Energy=-4.934132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.988348 -0.238665 -0.239642 2 13 0 -1.277298 0.521706 -0.195631 3 17 0 -1.832102 2.539780 -0.195372 4 17 0 3.388823 1.314676 -0.266408 5 35 0 -2.815384 -1.135603 0.032439 6 17 0 2.563760 -2.241624 -0.061294 7 17 0 0.396955 0.219708 1.316889 8 35 0 0.310413 0.044012 -2.077307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.353289 0.000000 3 Cl 4.724146 2.092947 0.000000 4 Cl 2.091629 4.733549 5.363206 0.000000 5 Br 4.894320 2.272532 3.811454 6.677227 0.000000 6 Cl 2.091591 4.733684 6.496415 3.656511 5.492473 7 Cl 2.272758 2.276409 3.555047 3.557676 3.715616 8 Br 2.504473 2.507932 3.789579 3.790850 3.951345 6 7 8 6 Cl 0.000000 7 Cl 3.557048 0.000000 8 Br 3.790252 3.399842 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.987093 -0.240897 0.237574 2 13 0 -1.277877 0.521495 0.180325 3 17 0 -1.837596 2.528514 0.377850 4 17 0 3.382314 1.300318 0.467632 5 35 0 -2.821733 -1.145359 0.130245 6 17 0 2.557094 -2.253245 0.220102 7 17 0 0.307705 0.043678 1.742267 8 35 0 0.416544 0.254637 -1.649278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5518757 0.2686742 0.2384052 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.0011387531 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010030 0.002476 0.002139 Ang= -1.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41063376 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000354694 -0.000283122 -0.003564723 2 13 -0.000240474 0.000157084 -0.003471089 3 17 -0.000307668 0.000446502 -0.000758620 4 17 0.000465650 0.000254716 -0.000757833 5 35 -0.000706163 -0.000583784 -0.000600097 6 17 0.000288560 -0.000518879 -0.000718440 7 17 0.000036492 0.000371824 0.006901446 8 35 0.000108910 0.000155660 0.002969356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901446 RMS 0.001887025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684030 RMS 0.001538457 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= -5.83D-03 DEPred=-4.93D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6098D+00 Trust test= 1.18D+00 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.06608 0.09900 0.10464 0.11417 Eigenvalues --- 0.11549 0.12620 0.13903 0.13960 0.13964 Eigenvalues --- 0.14356 0.16374 0.16920 0.17758 0.24985 Eigenvalues --- 0.25700 0.25797 0.25812 RFO step: Lambda=-8.37735401D-05 EMin= 8.09382850D-03 Quartic linear search produced a step of -0.19927. Iteration 1 RMS(Cart)= 0.02612973 RMS(Int)= 0.00021741 Iteration 2 RMS(Cart)= 0.00045886 RMS(Int)= 0.00003839 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95261 0.00051 0.00061 0.00127 0.00188 3.95449 R2 3.95253 0.00052 0.00061 0.00128 0.00189 3.95443 R3 4.29489 0.00468 0.05860 0.00310 0.06167 4.35656 R4 4.73277 -0.00237 -0.04171 0.00775 -0.03394 4.69883 R5 3.95510 0.00051 0.00061 0.00128 0.00189 3.95699 R6 4.29446 0.00084 0.00138 0.00514 0.00651 4.30098 R7 4.30179 0.00449 0.05871 0.00174 0.06043 4.36222 R8 4.73930 -0.00231 -0.04214 0.00841 -0.03370 4.70561 A1 2.12712 -0.00018 -0.00073 -0.00089 -0.00168 2.12544 A2 1.90479 0.00101 0.00197 0.00516 0.00712 1.91190 A3 1.93411 -0.00113 -0.00172 -0.00520 -0.00695 1.92717 A4 1.90431 0.00102 0.00194 0.00522 0.00715 1.91147 A5 1.93368 -0.00114 -0.00168 -0.00528 -0.00699 1.92668 A6 1.58144 0.00083 0.00084 0.00270 0.00354 1.58497 A7 2.12206 -0.00014 -0.00069 -0.00078 -0.00153 2.12053 A8 1.89948 0.00102 0.00204 0.00518 0.00721 1.90670 A9 1.93004 -0.00115 -0.00179 -0.00532 -0.00713 1.92291 A10 1.91172 0.00098 0.00237 0.00478 0.00714 1.91885 A11 1.94429 -0.00113 -0.00218 -0.00497 -0.00718 1.93711 A12 1.57843 0.00086 0.00091 0.00283 0.00375 1.58218 A13 1.65760 -0.00246 -0.02289 -0.00191 -0.02491 1.63269 A14 1.46572 0.00078 0.02113 -0.00363 0.01763 1.48335 D1 1.95985 -0.00073 -0.00123 -0.00372 -0.00498 1.95487 D2 -1.96053 0.00074 0.00115 0.00384 0.00501 -1.95552 D3 -0.00061 0.00000 -0.00002 0.00002 -0.00001 -0.00062 D4 -1.93291 -0.00126 -0.00216 -0.00589 -0.00801 -1.94093 D5 1.93344 0.00127 0.00221 0.00591 0.00808 1.94152 D6 0.00055 0.00000 0.00004 -0.00002 0.00002 0.00057 D7 -1.95358 0.00076 0.00129 0.00385 0.00515 -1.94843 D8 1.97189 -0.00073 -0.00158 -0.00349 -0.00508 1.96681 D9 0.00061 0.00000 0.00002 -0.00002 0.00001 0.00062 D10 1.92535 0.00127 0.00226 0.00596 0.00819 1.93353 D11 -1.94188 -0.00124 -0.00263 -0.00557 -0.00817 -1.95005 D12 -0.00055 0.00000 -0.00004 0.00002 -0.00002 -0.00057 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.093328 0.001800 NO RMS Displacement 0.026086 0.001200 NO Predicted change in Energy=-4.995145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.992926 -0.239172 -0.233641 2 13 0 -1.280968 0.523298 -0.188418 3 17 0 -1.840548 2.540858 -0.219090 4 17 0 3.396792 1.311594 -0.291627 5 35 0 -2.825982 -1.136373 0.007797 6 17 0 2.571671 -2.244638 -0.084975 7 17 0 0.398753 0.223116 1.366276 8 35 0 0.310871 0.045307 -2.042649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.361813 0.000000 3 Cl 4.735430 2.093948 0.000000 4 Cl 2.092624 4.744840 5.380156 0.000000 5 Br 4.907661 2.275978 3.813736 6.693663 0.000000 6 Cl 2.092592 4.744997 6.510502 3.656544 5.511036 7 Cl 2.305392 2.308386 3.591626 3.594672 3.754010 8 Br 2.486513 2.490100 3.765866 3.767290 3.929446 6 7 8 6 Cl 0.000000 7 Cl 3.594094 0.000000 8 Br 3.766637 3.414690 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.993508 -0.237897 0.238795 2 13 0 -1.280908 0.521909 0.187033 3 17 0 -1.845733 2.532280 0.341950 4 17 0 3.392489 1.307352 0.423545 5 35 0 -2.827921 -1.146132 0.120180 6 17 0 2.571012 -2.248911 0.203357 7 17 0 0.312990 0.053696 1.789815 8 35 0 0.411159 0.241925 -1.618269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545870 0.2680165 0.2373278 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.0131744777 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002615 -0.000603 -0.000492 Ang= 0.31 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41108788 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001062688 0.000271558 0.000505232 2 13 0.000988863 -0.000350826 0.000529994 3 17 -0.000026672 0.000043690 -0.000209232 4 17 0.000038294 0.000040640 -0.000189440 5 35 0.000095968 0.000085959 -0.000186795 6 17 0.000012470 -0.000072561 -0.000185108 7 17 -0.000047717 -0.000042028 -0.000663709 8 35 0.000001481 0.000023568 0.000399060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062688 RMS 0.000388430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626642 RMS 0.000300888 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= -4.54D-04 DEPred=-5.00D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2210D-01 Trust test= 9.09D-01 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.07536 0.09907 0.10409 0.11416 Eigenvalues --- 0.11544 0.12846 0.13518 0.13958 0.14010 Eigenvalues --- 0.14019 0.16293 0.16868 0.17738 0.24757 Eigenvalues --- 0.25698 0.25797 0.25803 RFO step: Lambda=-2.10213119D-05 EMin= 8.23277335D-03 Quartic linear search produced a step of -0.00536. Iteration 1 RMS(Cart)= 0.00341207 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95449 0.00006 -0.00001 0.00034 0.00033 3.95482 R2 3.95443 0.00006 -0.00001 0.00034 0.00033 3.95475 R3 4.35656 -0.00059 -0.00033 -0.00392 -0.00425 4.35230 R4 4.69883 -0.00051 0.00018 -0.00386 -0.00368 4.69515 R5 3.95699 0.00005 -0.00001 0.00031 0.00030 3.95729 R6 4.30098 -0.00014 -0.00003 -0.00092 -0.00095 4.30002 R7 4.36222 -0.00063 -0.00032 -0.00441 -0.00474 4.35748 R8 4.70561 -0.00052 0.00018 -0.00391 -0.00373 4.70188 A1 2.12544 0.00003 0.00001 -0.00022 -0.00022 2.12522 A2 1.91190 0.00019 -0.00004 0.00183 0.00180 1.91370 A3 1.92717 -0.00034 0.00004 -0.00227 -0.00223 1.92494 A4 1.91147 0.00019 -0.00004 0.00189 0.00185 1.91332 A5 1.92668 -0.00034 0.00004 -0.00230 -0.00227 1.92442 A6 1.58497 0.00038 -0.00002 0.00173 0.00171 1.58668 A7 2.12053 0.00003 0.00001 -0.00021 -0.00021 2.12032 A8 1.90670 0.00023 -0.00004 0.00214 0.00210 1.90880 A9 1.92291 -0.00036 0.00004 -0.00243 -0.00240 1.92051 A10 1.91885 0.00018 -0.00004 0.00180 0.00176 1.92061 A11 1.93711 -0.00036 0.00004 -0.00241 -0.00238 1.93473 A12 1.58218 0.00039 -0.00002 0.00184 0.00182 1.58400 A13 1.63269 -0.00038 0.00013 -0.00179 -0.00166 1.63103 A14 1.48335 -0.00039 -0.00009 -0.00178 -0.00187 1.48147 D1 1.95487 -0.00019 0.00003 -0.00143 -0.00140 1.95347 D2 -1.95552 0.00019 -0.00003 0.00154 0.00151 -1.95401 D3 -0.00062 0.00000 0.00000 0.00004 0.00004 -0.00058 D4 -1.94093 -0.00030 0.00004 -0.00235 -0.00231 -1.94323 D5 1.94152 0.00031 -0.00004 0.00233 0.00228 1.94381 D6 0.00057 0.00000 0.00000 -0.00004 -0.00004 0.00054 D7 -1.94843 0.00020 -0.00003 0.00154 0.00151 -1.94692 D8 1.96681 -0.00020 0.00003 -0.00161 -0.00159 1.96523 D9 0.00062 0.00000 0.00000 -0.00004 -0.00004 0.00058 D10 1.93353 0.00034 -0.00004 0.00270 0.00265 1.93619 D11 -1.95005 -0.00030 0.00004 -0.00228 -0.00223 -1.95228 D12 -0.00057 0.00000 0.00000 0.00004 0.00004 -0.00054 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.005848 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-1.051475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.990013 -0.238405 -0.230790 2 13 0 -1.277935 0.522761 -0.185323 3 17 0 -1.838515 2.540105 -0.222114 4 17 0 3.394381 1.311922 -0.294405 5 35 0 -2.823083 -1.136796 0.004859 6 17 0 2.569109 -2.244361 -0.087760 7 17 0 0.398810 0.223313 1.369005 8 35 0 0.310735 0.045451 -2.039798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.355731 0.000000 3 Cl 4.730520 2.094106 0.000000 4 Cl 2.092800 4.739748 5.375580 0.000000 5 Br 4.901891 2.275474 3.813200 6.688994 0.000000 6 Cl 2.092766 4.739856 6.506636 3.656628 5.505544 7 Cl 2.303141 2.305879 3.592326 3.595198 3.753849 8 Br 2.484565 2.488126 3.761189 3.762874 3.924174 6 7 8 6 Cl 0.000000 7 Cl 3.594688 0.000000 8 Br 3.762173 3.414576 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.990124 -0.237924 0.241265 2 13 0 -1.278125 0.521608 0.190389 3 17 0 -1.842900 2.532706 0.338017 4 17 0 3.390482 1.307139 0.419000 5 35 0 -2.825522 -1.145203 0.119079 6 17 0 2.567603 -2.249041 0.201330 7 17 0 0.313129 0.054675 1.792564 8 35 0 0.410169 0.240602 -1.615565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550142 0.2685428 0.2376949 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.3845334964 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000065 0.000132 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110303 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000566891 0.000138330 0.000150315 2 13 0.000567743 -0.000132737 0.000171538 3 17 -0.000016073 0.000036654 -0.000076695 4 17 0.000026107 0.000025955 -0.000060725 5 35 -0.000016194 -0.000021929 -0.000057190 6 17 0.000010818 -0.000040544 -0.000057416 7 17 -0.000011327 -0.000016664 -0.000244880 8 35 0.000005817 0.000010935 0.000175053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567743 RMS 0.000187665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288592 RMS 0.000141646 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= -1.51D-05 DEPred=-1.05D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 1.4270D+00 3.6629D-02 Trust test= 1.44D+00 RLast= 1.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00823 0.07476 0.07697 0.09913 0.10387 Eigenvalues --- 0.11548 0.11604 0.13139 0.13992 0.14033 Eigenvalues --- 0.14043 0.16323 0.16847 0.17732 0.23582 Eigenvalues --- 0.25698 0.25796 0.25802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.31417179D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77838 -0.77838 Iteration 1 RMS(Cart)= 0.00276485 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95482 0.00004 0.00026 0.00010 0.00035 3.95517 R2 3.95475 0.00004 0.00025 0.00010 0.00035 3.95510 R3 4.35230 -0.00028 -0.00331 -0.00045 -0.00376 4.34855 R4 4.69515 -0.00025 -0.00287 -0.00062 -0.00349 4.69166 R5 3.95729 0.00004 0.00023 0.00014 0.00037 3.95766 R6 4.30002 0.00002 -0.00074 0.00129 0.00055 4.30057 R7 4.35748 -0.00029 -0.00369 -0.00034 -0.00403 4.35345 R8 4.70188 -0.00025 -0.00290 -0.00049 -0.00340 4.69848 A1 2.12522 0.00001 -0.00017 -0.00017 -0.00035 2.12487 A2 1.91370 0.00004 0.00140 -0.00041 0.00098 1.91468 A3 1.92494 -0.00013 -0.00174 0.00027 -0.00147 1.92346 A4 1.91332 0.00004 0.00144 -0.00040 0.00104 1.91436 A5 1.92442 -0.00013 -0.00176 0.00025 -0.00152 1.92290 A6 1.58668 0.00024 0.00133 0.00067 0.00200 1.58868 A7 2.12032 0.00001 -0.00017 -0.00014 -0.00032 2.12000 A8 1.90880 0.00006 0.00164 -0.00029 0.00135 1.91015 A9 1.92051 -0.00015 -0.00187 0.00010 -0.00177 1.91874 A10 1.92061 0.00004 0.00137 -0.00029 0.00107 1.92169 A11 1.93473 -0.00014 -0.00185 0.00019 -0.00167 1.93306 A12 1.58400 0.00024 0.00142 0.00061 0.00203 1.58603 A13 1.63103 -0.00025 -0.00129 -0.00072 -0.00201 1.62902 A14 1.48147 -0.00024 -0.00146 -0.00057 -0.00202 1.47945 D1 1.95347 -0.00004 -0.00109 0.00053 -0.00056 1.95291 D2 -1.95401 0.00004 0.00118 -0.00042 0.00075 -1.95325 D3 -0.00058 0.00000 0.00003 0.00005 0.00008 -0.00050 D4 -1.94323 -0.00012 -0.00179 0.00009 -0.00170 -1.94493 D5 1.94381 0.00012 0.00178 -0.00016 0.00161 1.94542 D6 0.00054 0.00000 -0.00003 -0.00004 -0.00007 0.00046 D7 -1.94692 0.00006 0.00118 -0.00035 0.00083 -1.94609 D8 1.96523 -0.00005 -0.00123 0.00036 -0.00088 1.96435 D9 0.00058 0.00000 -0.00003 -0.00005 -0.00008 0.00050 D10 1.93619 0.00014 0.00206 0.00000 0.00205 1.93824 D11 -1.95228 -0.00012 -0.00174 0.00007 -0.00165 -1.95394 D12 -0.00054 0.00000 0.00003 0.00004 0.00007 -0.00046 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.005848 0.001800 NO RMS Displacement 0.002766 0.001200 NO Predicted change in Energy=-4.024500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.987072 -0.237635 -0.229022 2 13 0 -1.274840 0.522231 -0.183260 3 17 0 -1.836282 2.539459 -0.224251 4 17 0 3.392033 1.312260 -0.296124 5 35 0 -2.820627 -1.137579 0.002970 6 17 0 2.566509 -2.243939 -0.089587 7 17 0 0.398999 0.223527 1.371183 8 35 0 0.310652 0.045666 -2.038235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349561 0.000000 3 Cl 4.725495 2.094303 0.000000 4 Cl 2.092987 4.734616 5.370890 0.000000 5 Br 4.896701 2.275766 3.813290 6.684932 0.000000 6 Cl 2.092951 4.734600 6.502584 3.656597 5.500349 7 Cl 2.301152 2.303748 3.592413 3.594928 3.753745 8 Br 2.482720 2.486329 3.757508 3.759538 3.920650 6 7 8 6 Cl 0.000000 7 Cl 3.594488 0.000000 8 Br 3.758778 3.415197 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986750 -0.238221 0.242761 2 13 0 -1.275105 0.521623 0.192747 3 17 0 -1.839458 2.533389 0.335608 4 17 0 3.388713 1.306121 0.416256 5 35 0 -2.823790 -1.144251 0.118283 6 17 0 2.563730 -2.249612 0.199774 7 17 0 0.313307 0.055126 1.794803 8 35 0 0.409552 0.239976 -1.614029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552041 0.2689966 0.2380316 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7356512231 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000044 0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110718 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000074230 0.000011986 -0.000075845 2 13 0.000051118 -0.000039398 -0.000049890 3 17 -0.000004717 0.000009914 0.000013760 4 17 0.000009157 0.000009899 0.000019361 5 35 0.000013832 0.000015665 0.000016087 6 17 0.000004609 -0.000009879 0.000021632 7 17 -0.000003411 0.000003176 0.000059000 8 35 0.000003642 -0.000001363 -0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075845 RMS 0.000031454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073862 RMS 0.000030472 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= -4.16D-06 DEPred=-4.02D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.4270D+00 3.0210D-02 Trust test= 1.03D+00 RLast= 1.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00823 0.07406 0.07596 0.09921 0.10363 Eigenvalues --- 0.11549 0.11596 0.13395 0.14041 0.14060 Eigenvalues --- 0.14071 0.16430 0.16825 0.17724 0.23103 Eigenvalues --- 0.25699 0.25797 0.25803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.39505921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31716 -0.55949 0.24233 Iteration 1 RMS(Cart)= 0.00040285 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95517 0.00001 0.00003 0.00004 0.00008 3.95525 R2 3.95510 0.00001 0.00003 0.00004 0.00007 3.95518 R3 4.34855 0.00000 -0.00016 0.00014 -0.00002 4.34853 R4 4.69166 -0.00002 -0.00021 -0.00021 -0.00042 4.69124 R5 3.95766 0.00001 0.00005 0.00002 0.00006 3.95772 R6 4.30057 -0.00002 0.00041 -0.00065 -0.00024 4.30033 R7 4.35345 -0.00001 -0.00013 -0.00002 -0.00015 4.35330 R8 4.69848 -0.00001 -0.00017 -0.00015 -0.00033 4.69816 A1 2.12487 0.00000 -0.00006 -0.00004 -0.00010 2.12477 A2 1.91468 -0.00004 -0.00012 -0.00016 -0.00028 1.91440 A3 1.92346 0.00002 0.00007 0.00010 0.00018 1.92364 A4 1.91436 -0.00004 -0.00012 -0.00015 -0.00027 1.91409 A5 1.92290 0.00002 0.00007 0.00010 0.00017 1.92307 A6 1.58868 0.00007 0.00022 0.00020 0.00042 1.58911 A7 2.12000 0.00000 -0.00005 -0.00006 -0.00010 2.11990 A8 1.91015 -0.00003 -0.00008 -0.00009 -0.00017 1.90998 A9 1.91874 0.00001 0.00002 0.00008 0.00010 1.91884 A10 1.92169 -0.00004 -0.00009 -0.00016 -0.00024 1.92144 A11 1.93306 0.00001 0.00005 0.00007 0.00012 1.93318 A12 1.58603 0.00007 0.00020 0.00023 0.00043 1.58646 A13 1.62902 -0.00007 -0.00024 -0.00028 -0.00052 1.62851 A14 1.47945 -0.00006 -0.00019 -0.00015 -0.00034 1.47911 D1 1.95291 0.00004 0.00016 0.00018 0.00034 1.95325 D2 -1.95325 -0.00004 -0.00013 -0.00015 -0.00028 -1.95353 D3 -0.00050 0.00000 0.00002 0.00001 0.00003 -0.00047 D4 -1.94493 0.00002 0.00002 0.00006 0.00008 -1.94486 D5 1.94542 -0.00001 -0.00004 -0.00007 -0.00011 1.94530 D6 0.00046 0.00000 -0.00001 -0.00001 -0.00002 0.00044 D7 -1.94609 -0.00003 -0.00010 -0.00017 -0.00027 -1.94636 D8 1.96435 0.00003 0.00010 0.00013 0.00024 1.96458 D9 0.00050 0.00000 -0.00001 -0.00001 -0.00003 0.00047 D10 1.93824 -0.00001 0.00001 0.00002 0.00003 1.93826 D11 -1.95394 0.00001 0.00002 0.00008 0.00009 -1.95385 D12 -0.00046 0.00000 0.00001 0.00001 0.00002 -0.00044 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-8.186031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.093 -DE/DX = 0.0 ! ! R2 R(1,6) 2.093 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3012 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4827 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0943 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2758 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3037 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4863 -DE/DX = 0.0 ! ! A1 A(4,1,6) 121.746 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.7033 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.2064 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6846 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.1741 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.0249 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 121.4673 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.4433 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9359 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.1045 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.7564 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.8727 -DE/DX = 0.0001 ! ! A13 A(1,7,2) 93.3362 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 84.7662 -DE/DX = -0.0001 ! ! D1 D(4,1,7,2) 111.8937 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) -111.9131 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0286 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) -111.4365 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 111.4642 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0266 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) -111.5027 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 112.5488 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0286 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 111.0528 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.9524 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.987072 -0.237635 -0.229022 2 13 0 -1.274840 0.522231 -0.183260 3 17 0 -1.836282 2.539459 -0.224251 4 17 0 3.392033 1.312260 -0.296124 5 35 0 -2.820627 -1.137579 0.002970 6 17 0 2.566509 -2.243939 -0.089587 7 17 0 0.398999 0.223527 1.371183 8 35 0 0.310652 0.045666 -2.038235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349561 0.000000 3 Cl 4.725495 2.094303 0.000000 4 Cl 2.092987 4.734616 5.370890 0.000000 5 Br 4.896701 2.275766 3.813290 6.684932 0.000000 6 Cl 2.092951 4.734600 6.502584 3.656597 5.500349 7 Cl 2.301152 2.303748 3.592413 3.594928 3.753745 8 Br 2.482720 2.486329 3.757508 3.759538 3.920650 6 7 8 6 Cl 0.000000 7 Cl 3.594488 0.000000 8 Br 3.758778 3.415197 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.986750 -0.238221 0.242761 2 13 0 -1.275105 0.521623 0.192747 3 17 0 -1.839458 2.533389 0.335608 4 17 0 3.388713 1.306121 0.416256 5 35 0 -2.823790 -1.144251 0.118283 6 17 0 2.563730 -2.249612 0.199774 7 17 0 0.313307 0.055126 1.794803 8 35 0 0.409552 0.239976 -1.614029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552041 0.2689966 0.2380316 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59195-101.53749-101.53710-101.53702 -56.16141 Alpha occ. eigenvalues -- -56.16110 -9.52762 -9.47125 -9.47086 -9.47080 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28129 -7.23089 -7.23050 Alpha occ. eigenvalues -- -7.23044 -7.22620 -7.22600 -7.22582 -7.22575 Alpha occ. eigenvalues -- -7.22561 -7.22555 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84316 -0.83837 -0.83124 -0.82852 Alpha occ. eigenvalues -- -0.77972 -0.50591 -0.49650 -0.44593 -0.43211 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39826 -0.39188 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35886 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32221 -0.31884 Alpha virt. eigenvalues -- -0.06715 -0.05434 -0.03107 0.01311 0.01847 Alpha virt. eigenvalues -- 0.02901 0.02975 0.04917 0.08643 0.11700 Alpha virt. eigenvalues -- 0.13430 0.14708 0.15642 0.17582 0.18225 Alpha virt. eigenvalues -- 0.20594 0.29674 0.32480 0.33240 0.33572 Alpha virt. eigenvalues -- 0.33706 0.34492 0.36737 0.39389 0.39705 Alpha virt. eigenvalues -- 0.43013 0.43558 0.44034 0.46703 0.47133 Alpha virt. eigenvalues -- 0.49450 0.50939 0.51694 0.53550 0.53894 Alpha virt. eigenvalues -- 0.56049 0.57064 0.58876 0.59656 0.60943 Alpha virt. eigenvalues -- 0.61459 0.62786 0.64014 0.64566 0.65281 Alpha virt. eigenvalues -- 0.66666 0.68787 0.74488 0.81033 0.82827 Alpha virt. eigenvalues -- 0.83894 0.85053 0.85178 0.85416 0.85527 Alpha virt. eigenvalues -- 0.85963 0.87229 0.91804 0.92477 0.93951 Alpha virt. eigenvalues -- 0.96241 0.97547 1.00931 1.05244 1.09472 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27591 19.27134 19.58367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287256 -0.041041 -0.004820 0.418355 -0.002388 0.417700 2 Al -0.041041 11.308184 0.413447 -0.004081 0.443683 -0.004016 3 Cl -0.004820 0.413447 16.829496 0.000043 -0.017222 -0.000002 4 Cl 0.418355 -0.004081 0.000043 16.822999 -0.000002 -0.017293 5 Br -0.002388 0.443683 -0.017222 -0.000002 6.761922 0.000020 6 Cl 0.417700 -0.004016 -0.000002 -0.017293 0.000020 16.822919 7 Cl 0.196604 0.191256 -0.018462 -0.018319 -0.018296 -0.018427 8 Br 0.220183 0.216863 -0.017844 -0.017787 -0.017950 -0.017899 7 8 1 Al 0.196604 0.220183 2 Al 0.191256 0.216863 3 Cl -0.018462 -0.017844 4 Cl -0.018319 -0.017787 5 Br -0.018296 -0.017950 6 Cl -0.018427 -0.017899 7 Cl 16.897326 -0.048905 8 Br -0.048905 6.803092 Mulliken charges: 1 1 Al 0.508150 2 Al 0.475705 3 Cl -0.184636 4 Cl -0.183915 5 Br -0.149768 6 Cl -0.183003 7 Cl -0.162778 8 Br -0.119754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.508150 2 Al 0.475705 3 Cl -0.184636 4 Cl -0.183915 5 Br -0.149768 6 Cl -0.183003 7 Cl -0.162778 8 Br -0.119754 Electronic spatial extent (au): = 3153.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1143 Y= 0.0641 Z= 0.0481 Tot= 0.1396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2211 YY= -114.3320 ZZ= -103.5624 XY= 0.2093 XZ= -0.2967 YZ= -0.5605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8493 YY= -2.9601 ZZ= 7.8094 XY= 0.2093 XZ= -0.2967 YZ= -0.5605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4406 YYY= -34.6681 ZZZ= -48.5976 XYY= -30.2437 XXY= -11.2763 XXZ= -21.1558 XZZ= -26.4074 YZZ= -10.2371 YYZ= -19.2085 XYZ= 0.1725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3053.2436 YYYY= -1300.6081 ZZZZ= -635.4494 XXXY= 117.5395 XXXZ= -41.7276 YYYX= 138.7561 YYYZ= -17.4514 ZZZX= -32.4524 ZZZY= -18.6408 XXYY= -734.2707 XXZZ= -583.6918 YYZZ= -327.3412 XXYZ= -8.1893 YYXZ= -10.8052 ZZXY= 33.8440 N-N= 7.907356512231D+02 E-N=-7.165525787714D+03 KE= 2.329886573435D+03 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 optimisation4\\0,1\Al,1.9870715405,-0.237635231 4,-0.2290218761\Al,-1.2748403361,0.5222314601,-0.1832603129\Cl,-1.8362 81775,2.5394592655,-0.2242513074\Cl,3.3920331608,1.3122599596,-0.29612 38223\Br,-2.8206269508,-1.1375791812,0.0029703699\Cl,2.5665092649,-2.2 439391501,-0.0895874155\Cl,0.3989985714,0.2235272117,1.3711825647\Br,0 .3106515244,0.0456656658,-2.0382352005\\Version=ES64L-G09RevD.01\State =1-A\HF=-2352.4111072\RMSD=9.977e-09\RMSF=3.145e-05\Dipole=0.0458606,0 .0269675,0.0136868\Quadrupole=-3.6024018,-2.1994453,5.8018471,0.158899 6,0.2736688,0.4294639\PG=C01 [X(Al2Br2Cl4)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 4 minutes 56.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 13:39:47 2014.