Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational La b Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -0.00029 -0.00202 1.34505 Br 0.00022 0.00193 -1.34495 Cl 2.31216 1.27636 0.00182 Cl 2.31261 -1.27603 -0.00141 Cl -2.31238 1.27619 0.0017 Cl -2.31221 -1.27635 -0.00232 Al 1.42998 0.00001 0.00022 Al -1.43002 0. -0.0002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.9632 estimate D2E/DX2 ! ! R2 R(1,8) 1.9631 estimate D2E/DX2 ! ! R3 R(2,7) 1.9631 estimate D2E/DX2 ! ! R4 R(2,8) 1.9631 estimate D2E/DX2 ! ! R5 R(3,7) 1.5516 estimate D2E/DX2 ! ! R6 R(4,7) 1.5516 estimate D2E/DX2 ! ! R7 R(5,8) 1.5515 estimate D2E/DX2 ! ! R8 R(6,8) 1.5516 estimate D2E/DX2 ! ! A1 A(7,1,8) 93.5074 estimate D2E/DX2 ! ! A2 A(7,2,8) 93.5104 estimate D2E/DX2 ! ! A3 A(1,7,2) 86.4903 estimate D2E/DX2 ! ! A4 A(1,7,3) 114.4797 estimate D2E/DX2 ! ! A5 A(1,7,4) 114.4761 estimate D2E/DX2 ! ! A6 A(2,7,3) 114.4569 estimate D2E/DX2 ! ! A7 A(2,7,4) 114.4816 estimate D2E/DX2 ! ! A8 A(3,7,4) 110.6777 estimate D2E/DX2 ! ! A9 A(1,8,2) 86.4918 estimate D2E/DX2 ! ! A10 A(1,8,5) 114.4685 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.4684 estimate D2E/DX2 ! ! A12 A(2,8,5) 114.4788 estimate D2E/DX2 ! ! A13 A(2,8,6) 114.4635 estimate D2E/DX2 ! ! A14 A(5,8,6) 110.6881 estimate D2E/DX2 ! ! D1 D(8,1,7,2) -0.0027 estimate D2E/DX2 ! ! D2 D(8,1,7,3) 115.3273 estimate D2E/DX2 ! ! D3 D(8,1,7,4) -115.3595 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0027 estimate D2E/DX2 ! ! D5 D(7,1,8,5) -115.3507 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 115.339 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0027 estimate D2E/DX2 ! ! D8 D(8,2,7,3) -115.3492 estimate D2E/DX2 ! ! D9 D(8,2,7,4) 115.3542 estimate D2E/DX2 ! ! D10 D(7,2,8,1) -0.0027 estimate D2E/DX2 ! ! D11 D(7,2,8,5) 115.3408 estimate D2E/DX2 ! ! D12 D(7,2,8,6) -115.3438 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 35 0 -0.000290 -0.002016 1.345045 2 35 0 0.000218 0.001931 -1.344952 3 17 0 2.312162 1.276360 0.001823 4 17 0 2.312609 -1.276034 -0.001412 5 17 0 -2.312384 1.276191 0.001699 6 17 0 -2.312212 -1.276347 -0.002321 7 13 0 1.429983 0.000008 0.000224 8 13 0 -1.430017 -0.000001 -0.000200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.690000 0.000000 3 Cl 2.964106 2.963622 0.000000 4 Cl 2.964047 2.964025 2.552396 0.000000 5 Cl 2.963810 2.964007 4.624546 5.282463 0.000000 6 Cl 2.963831 2.963779 5.282155 4.624821 2.552541 7 Al 1.963219 1.963092 1.551553 1.551552 3.953980 8 Al 1.963111 1.963144 3.953860 3.954176 1.551529 6 7 8 6 Cl 0.000000 7 Al 3.953873 0.000000 8 Al 1.551558 2.860000 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 35 0 0.000177 1.345047 0.000389 2 35 0 -0.000105 -1.344953 -0.000474 3 17 0 -2.312186 -0.000654 1.276318 4 17 0 -2.312585 0.000674 -1.276078 5 17 0 2.312360 -0.000387 1.276236 6 17 0 2.312236 0.000156 -1.276306 7 13 0 -1.429983 0.000103 -0.000019 8 13 0 1.430017 -0.000079 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9844612 0.4653249 0.4418487 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 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 2 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 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 972.6799369769 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 707 LenP2D= 4397. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.38D-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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.10202884 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0048 ********************************************************************** 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 -- -101.48569-101.48568-101.48568-101.48567 -55.99339 Alpha occ. eigenvalues -- -55.99339 -9.44561 -9.44558 -9.44557 -9.44556 Alpha occ. eigenvalues -- -7.20342 -7.20341 -7.20340 -7.20339 -7.19802 Alpha occ. eigenvalues -- -7.19801 -7.19799 -7.19798 -7.19748 -7.19747 Alpha occ. eigenvalues -- -7.19742 -7.19741 -4.17794 -4.17793 -2.73516 Alpha occ. eigenvalues -- -2.73516 -2.73090 -2.73050 -2.71881 -2.71876 Alpha occ. eigenvalues -- -0.96067 -0.91187 -0.87337 -0.84712 -0.84572 Alpha occ. eigenvalues -- -0.83466 -0.52945 -0.49724 -0.49522 -0.46279 Alpha occ. eigenvalues -- -0.45573 -0.44871 -0.41402 -0.40536 -0.40286 Alpha occ. eigenvalues -- -0.40207 -0.36621 -0.36321 -0.35931 -0.35073 Alpha occ. eigenvalues -- -0.33227 -0.31888 -0.31361 -0.30107 Alpha virt. eigenvalues -- 0.03084 0.04723 0.08792 0.08934 0.08959 Alpha virt. eigenvalues -- 0.09136 0.09494 0.09895 0.13166 0.19881 Alpha virt. eigenvalues -- 0.20622 0.21916 0.22322 0.23786 0.25540 Alpha virt. eigenvalues -- 0.28365 0.28686 0.29993 0.30718 0.31053 Alpha virt. eigenvalues -- 0.31512 0.32051 0.33610 0.35130 0.42296 Alpha virt. eigenvalues -- 0.42823 0.46476 0.46478 0.48461 0.49206 Alpha virt. eigenvalues -- 0.54185 0.54742 0.58766 0.60436 0.60766 Alpha virt. eigenvalues -- 0.60837 0.62299 0.63561 0.64484 0.65368 Alpha virt. eigenvalues -- 0.65530 0.67017 0.70280 0.70321 0.81413 Alpha virt. eigenvalues -- 0.82319 0.84505 0.84868 0.87157 0.89037 Alpha virt. eigenvalues -- 0.96782 0.97327 0.98760 0.99615 1.04750 Alpha virt. eigenvalues -- 1.06486 1.06900 1.07371 1.14013 1.19532 Alpha virt. eigenvalues -- 1.19845 1.20527 1.36145 1.46927 1.55169 Alpha virt. eigenvalues -- 1.56910 1.71041 1.71206 19.73642 20.36139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.352676 -0.271052 -0.067416 -0.067436 -0.067481 -0.067476 2 Br -0.271052 6.352621 -0.067529 -0.067430 -0.067433 -0.067494 3 Cl -0.067416 -0.067529 16.538685 -0.153836 0.000449 -0.000194 4 Cl -0.067436 -0.067430 -0.153836 16.538596 -0.000193 0.000449 5 Cl -0.067481 -0.067433 0.000449 -0.000193 16.538530 -0.153750 6 Cl -0.067476 -0.067494 -0.000194 0.000449 -0.153750 16.538612 7 Al 0.360645 0.360717 0.599070 0.599068 -0.007559 -0.007559 8 Al 0.360703 0.360674 -0.007559 -0.007561 0.599080 0.599072 7 8 1 Br 0.360645 0.360703 2 Br 0.360717 0.360674 3 Cl 0.599070 -0.007559 4 Cl 0.599068 -0.007561 5 Cl -0.007559 0.599080 6 Cl -0.007559 0.599072 7 Al 12.109305 -0.230143 8 Al -0.230143 12.109324 Mulliken charges: 1 1 Br 0.466837 2 Br 0.466926 3 Cl 0.158330 4 Cl 0.158343 5 Cl 0.158358 6 Cl 0.158340 7 Al -0.783544 8 Al -0.783590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.466837 2 Br 0.466926 3 Cl 0.158330 4 Cl 0.158343 5 Cl 0.158358 6 Cl 0.158340 7 Al -0.783544 8 Al -0.783590 Electronic spatial extent (au): = 2200.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.3600 YY= -97.4548 ZZ= -103.0832 XY= 0.0001 XZ= 0.0013 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7273 YY= 4.1778 ZZ= -1.4505 XY= 0.0001 XZ= 0.0013 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0021 ZZZ= -0.0029 XYY= 0.0010 XXY= 0.0013 XXZ= -0.0001 XZZ= 0.0024 YZZ= 0.0007 YYZ= -0.0007 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1966.6705 YYYY= -439.7863 ZZZZ= -615.2594 XXXY= 0.0185 XXXZ= 0.0054 YYYX= 0.0109 YYYZ= 0.0373 ZZZX= 0.0034 ZZZY= 0.0411 XXYY= -383.7057 XXZZ= -444.6231 YYZZ= -174.1108 XXYZ= 0.0240 YYXZ= 0.0012 ZZXY= 0.0063 N-N= 9.726799369769D+02 E-N=-7.538572587175D+03 KE= 2.339767630524D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4397. 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 35 0.000030603 -0.000527120 0.353710850 2 35 0.000017236 0.000500475 -0.353759695 3 17 0.380041342 0.595279348 0.000776699 4 17 0.380222006 -0.595143568 -0.000759289 5 17 -0.380173336 0.595243031 0.000877340 6 17 -0.380058287 -0.595233055 -0.000981697 7 13 -0.446362172 -0.000101850 0.000109613 8 13 0.446282609 -0.000017262 0.000026180 ------------------------------------------------------------------- Cartesian Forces: Max 0.595279348 RMS 0.331901993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.705819039 RMS 0.255835119 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 --- 0.06019 0.13381 0.15888 0.15888 0.15889 Eigenvalues --- 0.15889 0.17650 0.18457 0.18586 0.25000 Eigenvalues --- 0.25690 0.25728 0.25845 0.25851 2.68831 Eigenvalues --- 2.68839 2.68840 2.68882 RFO step: Lambda=-7.93700914D-01 EMin= 6.01943394D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.05394940 RMS(Int)= 0.00027341 Iteration 2 RMS(Cart)= 0.00057487 RMS(Int)= 0.00002160 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70995 0.23544 0.00000 0.10970 0.10970 3.81965 R2 3.70974 0.23555 0.00000 0.10975 0.10975 3.81949 R3 3.70971 0.23556 0.00000 0.10975 0.10975 3.81945 R4 3.70981 0.23551 0.00000 0.10973 0.10973 3.81953 R5 2.93201 0.70578 0.00000 0.09937 0.09937 3.03138 R6 2.93201 0.70576 0.00000 0.09936 0.09936 3.03137 R7 2.93196 0.70582 0.00000 0.09936 0.09936 3.03132 R8 2.93202 0.70575 0.00000 0.09936 0.09936 3.03138 A1 1.63201 -0.03448 0.00000 -0.01595 -0.01598 1.61604 A2 1.63206 -0.03451 0.00000 -0.01596 -0.01599 1.61608 A3 1.50954 0.03450 0.00000 0.01596 0.01598 1.52552 A4 1.99805 -0.01950 0.00000 -0.00929 -0.00927 1.98878 A5 1.99798 -0.01949 0.00000 -0.00929 -0.00926 1.98872 A6 1.99765 -0.01944 0.00000 -0.00926 -0.00923 1.98842 A7 1.99808 -0.01948 0.00000 -0.00929 -0.00926 1.98882 A8 1.93169 0.03673 0.00000 0.01783 0.01782 1.94951 A9 1.50957 0.03449 0.00000 0.01595 0.01598 1.52554 A10 1.99785 -0.01945 0.00000 -0.00927 -0.00924 1.98861 A11 1.99785 -0.01945 0.00000 -0.00927 -0.00924 1.98861 A12 1.99803 -0.01947 0.00000 -0.00928 -0.00926 1.98878 A13 1.99776 -0.01945 0.00000 -0.00927 -0.00924 1.98852 A14 1.93187 0.03668 0.00000 0.01780 0.01779 1.94967 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 2.01284 -0.00805 0.00000 -0.00407 -0.00410 2.00875 D3 -2.01340 0.00810 0.00000 0.00409 0.00412 -2.00928 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -2.01325 0.00810 0.00000 0.00409 0.00412 -2.00913 D6 2.01305 -0.00807 0.00000 -0.00408 -0.00410 2.00894 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -2.01322 0.00812 0.00000 0.00410 0.00413 -2.00909 D9 2.01331 -0.00811 0.00000 -0.00410 -0.00413 2.00918 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 2.01308 -0.00807 0.00000 -0.00408 -0.00411 2.00897 D12 -2.01313 0.00807 0.00000 0.00408 0.00411 -2.00902 Item Value Threshold Converged? Maximum Force 0.705819 0.000450 NO RMS Force 0.255835 0.000300 NO Maximum Displacement 0.097343 0.001800 NO RMS Displacement 0.053752 0.001200 NO Predicted change in Energy=-3.294961D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000279 -0.002091 1.396540 2 35 0 0.000219 0.002003 -1.396464 3 17 0 2.361459 1.327690 0.001917 4 17 0 2.361912 -1.327355 -0.001475 5 17 0 -2.361692 1.327502 0.001764 6 17 0 -2.361520 -1.327666 -0.002395 7 13 0 1.461171 0.000013 0.000224 8 13 0 -1.461201 -0.000005 -0.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.793007 0.000000 3 Cl 3.048130 3.047683 0.000000 4 Cl 3.048067 3.048078 2.655047 0.000000 5 Cl 3.047866 3.048050 4.723151 5.418552 0.000000 6 Cl 3.047889 3.047828 5.418253 4.723432 2.655171 7 Al 2.021271 2.021168 1.604135 1.604133 4.046790 8 Al 2.021187 2.021211 4.046667 4.046981 1.604107 6 7 8 6 Cl 0.000000 7 Al 4.046690 0.000000 8 Al 1.604139 2.922372 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 35 0 0.000154 1.396543 0.000394 2 35 0 -0.000092 -1.396463 -0.000481 3 17 0 -2.361485 -0.000656 1.327644 4 17 0 -2.361884 0.000675 -1.327403 5 17 0 2.361666 -0.000383 1.327551 6 17 0 2.361548 0.000181 -1.327620 7 13 0 -1.461169 0.000094 -0.000016 8 13 0 1.461203 -0.000071 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9116882 0.4425896 0.4200402 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 944.0878233856 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 699 LenP2D= 4343. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000004 Ang= 0.00 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.44787641 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0058 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4343. 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 35 0.000014910 -0.000410013 0.275459405 2 35 0.000016767 0.000388782 -0.275493111 3 17 0.296128789 0.471046594 0.000624262 4 17 0.296269396 -0.470946156 -0.000601361 5 17 -0.296238832 0.471028779 0.000691698 6 17 -0.296146331 -0.471011754 -0.000771150 7 13 -0.348510946 -0.000072398 0.000066088 8 13 0.348466247 -0.000023834 0.000024170 ------------------------------------------------------------------- Cartesian Forces: Max 0.471046594 RMS 0.260847047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.556107023 RMS 0.201288874 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= -3.46D-01 DEPred=-3.29D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0066D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10194181 RMS(Int)= 0.00663400 Iteration 2 RMS(Cart)= 0.00549810 RMS(Int)= 0.00013139 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00013135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81965 0.18328 0.21940 0.00000 0.21940 4.03905 R2 3.81949 0.18335 0.21949 0.00000 0.21949 4.03898 R3 3.81945 0.18336 0.21950 0.00000 0.21950 4.03895 R4 3.81953 0.18333 0.21946 0.00000 0.21946 4.03899 R5 3.03138 0.55606 0.19873 0.00000 0.19873 3.23011 R6 3.03137 0.55605 0.19873 0.00000 0.19873 3.23010 R7 3.03132 0.55611 0.19872 0.00000 0.19872 3.23004 R8 3.03138 0.55604 0.19873 0.00000 0.19873 3.23011 A1 1.61604 -0.02563 -0.03195 0.00000 -0.03209 1.58394 A2 1.61608 -0.02565 -0.03197 0.00000 -0.03211 1.58397 A3 1.52552 0.02565 0.03197 0.00000 0.03211 1.55763 A4 1.98878 -0.01473 -0.01853 0.00000 -0.01835 1.97043 A5 1.98872 -0.01473 -0.01853 0.00000 -0.01835 1.97037 A6 1.98842 -0.01468 -0.01847 0.00000 -0.01829 1.97013 A7 1.98882 -0.01472 -0.01851 0.00000 -0.01834 1.97049 A8 1.94951 0.02833 0.03564 0.00000 0.03558 1.98509 A9 1.52554 0.02564 0.03195 0.00000 0.03210 1.55764 A10 1.98861 -0.01470 -0.01849 0.00000 -0.01831 1.97030 A11 1.98861 -0.01470 -0.01849 0.00000 -0.01831 1.97030 A12 1.98878 -0.01471 -0.01851 0.00000 -0.01833 1.97045 A13 1.98852 -0.01469 -0.01848 0.00000 -0.01830 1.97022 A14 1.94967 0.02829 0.03559 0.00000 0.03553 1.98520 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 2.00875 -0.00652 -0.00819 0.00000 -0.00837 2.00038 D3 -2.00928 0.00657 0.00824 0.00000 0.00842 -2.00086 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -2.00913 0.00657 0.00824 0.00000 0.00842 -2.00071 D6 2.00894 -0.00654 -0.00821 0.00000 -0.00838 2.00056 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -2.00909 0.00658 0.00826 0.00000 0.00843 -2.00066 D9 2.00918 -0.00657 -0.00825 0.00000 -0.00843 2.00075 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 2.00897 -0.00654 -0.00821 0.00000 -0.00839 2.00058 D12 -2.00902 0.00654 0.00821 0.00000 0.00839 -2.00063 Item Value Threshold Converged? Maximum Force 0.556107 0.000450 NO RMS Force 0.201289 0.000300 NO Maximum Displacement 0.198173 0.001800 NO RMS Displacement 0.106276 0.001200 NO Predicted change in Energy=-4.435103D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000253 -0.002243 1.501374 2 35 0 0.000220 0.002149 -1.501333 3 17 0 2.455232 1.431575 0.002111 4 17 0 2.455694 -1.431222 -0.001603 5 17 0 -2.455486 1.431347 0.001893 6 17 0 -2.455316 -1.431526 -0.002544 7 13 0 1.521230 0.000023 0.000222 8 13 0 -1.521252 -0.000012 -0.000214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.002710 0.000000 3 Cl 3.214503 3.214139 0.000000 4 Cl 3.214436 3.214513 2.862799 0.000000 5 Cl 3.214310 3.214465 4.910718 5.684540 0.000000 6 Cl 3.214335 3.214257 5.684263 4.911010 2.862877 7 Al 2.137375 2.137322 1.709299 1.709294 4.226460 8 Al 2.137337 2.137344 4.226331 4.226638 1.709265 6 7 8 6 Cl 0.000000 7 Al 4.226377 0.000000 8 Al 1.709302 3.042483 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 35 0 0.000103 1.501381 0.000394 2 35 0 -0.000061 -1.501329 -0.000486 3 17 0 -2.455261 -0.000649 1.431521 4 17 0 -2.455657 0.000662 -1.431278 5 17 0 2.455457 -0.000362 1.431406 6 17 0 2.455353 0.000228 -1.431471 7 13 0 -1.521226 0.000071 -0.000011 8 13 0 1.521256 -0.000052 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7867371 0.4027539 0.3817109 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 892.1665568391 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000001 -0.000008 Ang= 0.00 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.92648078 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0072 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4261. 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 35 -0.000002388 -0.000236169 0.159110137 2 35 0.000013609 0.000223232 -0.159123755 3 17 0.173736785 0.285799398 0.000390326 4 17 0.173819156 -0.285747413 -0.000366056 5 17 -0.173810914 0.285803700 0.000416484 6 17 -0.173752276 -0.285780387 -0.000461004 7 13 -0.206101582 -0.000033347 0.000014869 8 13 0.206097610 -0.000029015 0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.285803700 RMS 0.155867999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.334335935 RMS 0.120539352 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68187. Iteration 1 RMS(Cart)= 0.09878414 RMS(Int)= 0.07362559 Iteration 2 RMS(Cart)= 0.08332854 RMS(Int)= 0.00041068 Iteration 3 RMS(Cart)= 0.00014882 RMS(Int)= 0.00040614 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00040614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03905 0.10621 0.36901 0.00000 0.36901 4.40806 R2 4.03898 0.10623 0.36916 0.00000 0.36916 4.40814 R3 4.03895 0.10624 0.36917 0.00000 0.36917 4.40812 R4 4.03899 0.10623 0.36910 0.00000 0.36910 4.40810 R5 3.23011 0.33429 0.33424 0.00000 0.33424 3.56435 R6 3.23010 0.33429 0.33423 0.00000 0.33423 3.56433 R7 3.23004 0.33434 0.33422 0.00000 0.33422 3.56426 R8 3.23011 0.33429 0.33423 0.00000 0.33423 3.56435 A1 1.58394 -0.01242 -0.05398 0.00000 -0.05440 1.52955 A2 1.58397 -0.01243 -0.05401 0.00000 -0.05442 1.52954 A3 1.55763 0.01243 0.05400 0.00000 0.05442 1.61206 A4 1.97043 -0.00799 -0.03087 0.00000 -0.03030 1.94013 A5 1.97037 -0.00799 -0.03086 0.00000 -0.03030 1.94008 A6 1.97013 -0.00796 -0.03076 0.00000 -0.03019 1.93994 A7 1.97049 -0.00799 -0.03084 0.00000 -0.03027 1.94022 A8 1.98509 0.01666 0.05985 0.00000 0.05967 2.04476 A9 1.55764 0.01242 0.05398 0.00000 0.05440 1.61204 A10 1.97030 -0.00797 -0.03079 0.00000 -0.03022 1.94008 A11 1.97030 -0.00797 -0.03079 0.00000 -0.03023 1.94007 A12 1.97045 -0.00798 -0.03083 0.00000 -0.03027 1.94018 A13 1.97022 -0.00797 -0.03078 0.00000 -0.03022 1.94000 A14 1.98520 0.01665 0.05976 0.00000 0.05959 2.04479 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 2.00038 -0.00449 -0.01407 0.00000 -0.01461 1.98577 D3 -2.00086 0.00452 0.01416 0.00000 0.01469 -1.98617 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -2.00071 0.00452 0.01416 0.00000 0.01469 -1.98602 D6 2.00056 -0.00450 -0.01410 0.00000 -0.01463 1.98593 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -2.00066 0.00452 0.01419 0.00000 0.01472 -1.98594 D9 2.00075 -0.00452 -0.01418 0.00000 -0.01471 1.98604 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 2.00058 -0.00450 -0.01411 0.00000 -0.01465 1.98593 D12 -2.00063 0.00450 0.01411 0.00000 0.01464 -1.98599 Item Value Threshold Converged? Maximum Force 0.334336 0.000450 NO RMS Force 0.120539 0.000300 NO Maximum Displacement 0.343535 0.001800 NO RMS Displacement 0.175236 0.001200 NO Predicted change in Energy=-2.607145D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000202 -0.002505 1.683102 2 35 0 0.000220 0.002402 -1.683124 3 17 0 2.598162 1.609755 0.002454 4 17 0 2.598634 -1.609371 -0.001829 5 17 0 -2.598453 1.609457 0.002109 6 17 0 -2.598290 -1.609661 -0.002791 7 13 0 1.615074 0.000042 0.000213 8 13 0 -1.615077 -0.000026 -0.000229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.366229 0.000000 3 Cl 3.489334 3.489135 0.000000 4 Cl 3.489263 3.489458 3.219130 0.000000 5 Cl 3.489278 3.489375 5.196615 6.113148 0.000000 6 Cl 3.489305 3.489200 6.112920 5.196924 3.219122 7 Al 2.332646 2.332677 1.886172 1.886161 4.510436 8 Al 2.332687 2.332665 4.510298 4.510582 1.886126 6 7 8 6 Cl 0.000000 7 Al 4.510387 0.000000 8 Al 1.886171 3.230151 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 35 0 -0.000005 1.683115 0.000366 2 35 0 0.000005 -1.683113 -0.000465 3 17 0 -2.598200 -0.000611 1.609684 4 17 0 -2.598578 0.000593 -1.609445 5 17 0 2.598416 -0.000289 1.609536 6 17 0 2.598346 0.000297 -1.609586 7 13 0 -1.615065 0.000018 -0.000002 8 13 0 1.615086 -0.000010 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243058 0.3491347 0.3298225 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 817.9756101989 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 4163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000003 -0.000015 Ang= 0.00 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31016910 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0088 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4163. 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 35 -0.000009592 -0.000065156 0.044345270 2 35 0.000006737 0.000060860 -0.044343827 3 17 0.057781464 0.101967930 0.000145698 4 17 0.057809059 -0.101956328 -0.000133006 5 17 -0.057814137 0.101985030 0.000146653 6 17 -0.057789192 -0.101963062 -0.000159864 7 13 -0.072069360 -0.000003448 -0.000010481 8 13 0.072085021 -0.000025826 0.000009558 ------------------------------------------------------------------- Cartesian Forces: Max 0.101985030 RMS 0.053726091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117169589 RMS 0.041633612 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.567 exceeds DXMaxT= 0.505 scaled by 0.644 Quartic linear search produced a step of 1.00007. Iteration 1 RMS(Cart)= 0.09824787 RMS(Int)= 0.07366211 Iteration 2 RMS(Cart)= 0.08190718 RMS(Int)= 0.00053127 Iteration 3 RMS(Cart)= 0.00014111 RMS(Int)= 0.00052871 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00052871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40806 0.03107 0.36903 0.00000 0.36903 4.77709 R2 4.40814 0.03106 0.36918 0.00000 0.36918 4.77732 R3 4.40812 0.03106 0.36919 0.00000 0.36919 4.77731 R4 4.40810 0.03106 0.36913 0.00000 0.36913 4.77723 R5 3.56435 0.11714 0.33426 0.00000 0.33426 3.89861 R6 3.56433 0.11714 0.33425 0.00000 0.33425 3.89858 R7 3.56426 0.11717 0.33424 0.00000 0.33424 3.89850 R8 3.56435 0.11714 0.33426 0.00000 0.33426 3.89860 A1 1.52955 0.00056 -0.05440 0.00000 -0.05492 1.47462 A2 1.52954 0.00056 -0.05443 0.00000 -0.05494 1.47460 A3 1.61206 -0.00056 0.05442 0.00000 0.05494 1.66700 A4 1.94013 -0.00196 -0.03030 0.00000 -0.02955 1.91058 A5 1.94008 -0.00195 -0.03030 0.00000 -0.02954 1.91053 A6 1.93994 -0.00195 -0.03019 0.00000 -0.02944 1.91050 A7 1.94022 -0.00196 -0.03027 0.00000 -0.02952 1.91070 A8 2.04476 0.00653 0.05968 0.00000 0.05946 2.10422 A9 1.61204 -0.00056 0.05440 0.00000 0.05492 1.66696 A10 1.94008 -0.00195 -0.03022 0.00000 -0.02947 1.91061 A11 1.94007 -0.00196 -0.03023 0.00000 -0.02948 1.91060 A12 1.94018 -0.00196 -0.03027 0.00000 -0.02952 1.91066 A13 1.94000 -0.00195 -0.03022 0.00000 -0.02947 1.91053 A14 2.04479 0.00653 0.05959 0.00000 0.05938 2.10416 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 1.98577 -0.00280 -0.01461 0.00000 -0.01530 1.97047 D3 -1.98617 0.00282 0.01470 0.00000 0.01539 -1.97078 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -1.98602 0.00281 0.01469 0.00000 0.01538 -1.97064 D6 1.98593 -0.00280 -0.01463 0.00000 -0.01532 1.97060 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -1.98594 0.00281 0.01472 0.00000 0.01541 -1.97053 D9 1.98604 -0.00281 -0.01471 0.00000 -0.01540 1.97064 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 1.98593 -0.00281 -0.01465 0.00000 -0.01534 1.97060 D12 -1.98599 0.00281 0.01464 0.00000 0.01533 -1.97066 Item Value Threshold Converged? Maximum Force 0.117170 0.000450 NO RMS Force 0.041634 0.000300 NO Maximum Displacement 0.355944 0.001800 NO RMS Displacement 0.171278 0.001200 NO Predicted change in Energy=-4.395159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000139 -0.002775 1.871392 2 35 0 0.000218 0.002662 -1.871481 3 17 0 2.722075 1.791906 0.002817 4 17 0 2.722547 -1.791491 -0.002066 5 17 0 -2.722404 1.791532 0.002324 6 17 0 -2.722253 -1.791764 -0.003036 7 13 0 1.699580 0.000064 0.000196 8 13 0 -1.699556 -0.000042 -0.000241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.742876 0.000000 3 Cl 3.758044 3.758043 0.000000 4 Cl 3.757974 3.758294 3.583400 0.000000 5 Cl 3.758148 3.758174 5.444479 6.518096 0.000000 6 Cl 3.758173 3.758045 6.517931 5.444800 3.583300 7 Al 2.527929 2.528045 2.063056 2.063040 4.771091 8 Al 2.528049 2.527999 4.770943 4.771193 2.062998 6 7 8 6 Cl 0.000000 7 Al 4.771086 0.000000 8 Al 2.063052 3.399136 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 35 0 -0.000148 1.871412 0.000303 2 35 0 0.000099 -1.871464 -0.000409 3 17 0 -2.722126 -0.000548 1.791810 4 17 0 -2.722466 0.000456 -1.791590 5 17 0 2.722353 -0.000161 1.791637 6 17 0 2.722335 0.000366 -1.791662 7 13 0 -1.699565 -0.000060 0.000004 8 13 0 1.699571 0.000052 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5044698 0.3078748 0.2895686 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 756.7402052816 Hartrees. 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= 679 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000004 -0.000019 Ang= 0.00 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40315227 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3992. 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 35 -0.000006911 0.000017971 -0.011684642 2 35 0.000001307 -0.000017710 0.011689518 3 17 0.004386254 0.010179218 0.000014204 4 17 0.004388966 -0.010182237 -0.000017110 5 17 -0.004393903 0.010196886 0.000014658 6 17 -0.004385519 -0.010180990 -0.000014057 7 13 -0.010318236 0.000005117 -0.000003674 8 13 0.010328041 -0.000018256 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.011689518 RMS 0.006384477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011033846 RMS 0.004934889 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06019 0.12778 0.16326 0.17186 0.17186 Eigenvalues --- 0.17186 0.17186 0.17861 0.18099 0.18505 Eigenvalues --- 0.25032 0.25730 0.25791 0.25848 0.61360 Eigenvalues --- 2.68833 2.68840 2.68871 RFO step: Lambda=-1.67918247D-03 EMin= 6.01943397D-02 Quartic linear search produced a step of 0.05064. Iteration 1 RMS(Cart)= 0.02324046 RMS(Int)= 0.00018002 Iteration 2 RMS(Cart)= 0.00017475 RMS(Int)= 0.00005433 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77709 -0.00484 0.01869 -0.01585 0.00284 4.77993 R2 4.77732 -0.00485 0.01870 -0.01588 0.00282 4.78014 R3 4.77731 -0.00485 0.01870 -0.01588 0.00282 4.78013 R4 4.77723 -0.00485 0.01869 -0.01587 0.00282 4.78005 R5 3.89861 0.01101 0.01693 0.00685 0.02378 3.92239 R6 3.89858 0.01102 0.01693 0.00686 0.02378 3.92236 R7 3.89850 0.01103 0.01693 0.00686 0.02379 3.92229 R8 3.89860 0.01102 0.01693 0.00685 0.02378 3.92239 A1 1.47462 0.00707 -0.00278 0.03038 0.02764 1.50227 A2 1.47460 0.00707 -0.00278 0.03038 0.02765 1.50225 A3 1.66700 -0.00707 0.00278 -0.03038 -0.02765 1.63935 A4 1.91058 0.00069 -0.00150 0.00080 -0.00079 1.90978 A5 1.91053 0.00070 -0.00150 0.00081 -0.00078 1.90975 A6 1.91050 0.00069 -0.00149 0.00079 -0.00079 1.90971 A7 1.91070 0.00068 -0.00149 0.00074 -0.00084 1.90985 A8 2.10422 0.00222 0.00301 0.01655 0.01951 2.12373 A9 1.66696 -0.00707 0.00278 -0.03038 -0.02764 1.63932 A10 1.91061 0.00069 -0.00149 0.00077 -0.00081 1.90980 A11 1.91060 0.00069 -0.00149 0.00077 -0.00082 1.90978 A12 1.91066 0.00069 -0.00149 0.00077 -0.00082 1.90985 A13 1.91053 0.00069 -0.00149 0.00080 -0.00079 1.90975 A14 2.10416 0.00222 0.00301 0.01657 0.01953 2.12369 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 1.97047 -0.00207 -0.00077 -0.01183 -0.01256 1.95790 D3 -1.97078 0.00208 0.00078 0.01188 0.01262 -1.95816 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -1.97064 0.00208 0.00078 0.01186 0.01260 -1.95804 D6 1.97060 -0.00207 -0.00078 -0.01183 -0.01256 1.95804 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -1.97053 0.00207 0.00078 0.01182 0.01256 -1.95797 D9 1.97064 -0.00207 -0.00078 -0.01183 -0.01256 1.95808 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 1.97060 -0.00208 -0.00078 -0.01186 -0.01260 1.95800 D12 -1.97066 0.00208 0.00078 0.01185 0.01258 -1.95807 Item Value Threshold Converged? Maximum Force 0.011034 0.000450 NO RMS Force 0.004935 0.000300 NO Maximum Displacement 0.050511 0.001800 NO RMS Displacement 0.023218 0.001200 NO Predicted change in Energy=-9.771645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000161 -0.002734 1.848823 2 35 0 0.000227 0.002623 -1.848893 3 17 0 2.737420 1.812790 0.002865 4 17 0 2.737864 -1.812367 -0.002146 5 17 0 -2.737718 1.812417 0.002327 6 17 0 -2.737581 -1.812661 -0.003039 7 13 0 1.726303 0.000079 0.000218 8 13 0 -1.726285 -0.000054 -0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.697720 0.000000 3 Cl 3.768028 3.768015 0.000000 4 Cl 3.767976 3.768199 3.625161 0.000000 5 Cl 3.768095 3.768118 5.475139 6.566665 0.000000 6 Cl 3.768116 3.768028 6.566549 5.475445 3.625082 7 Al 2.529432 2.529537 2.075641 2.075626 4.817890 8 Al 2.529541 2.529493 4.817788 4.817998 2.075586 6 7 8 6 Cl 0.000000 7 Al 4.817915 0.000000 8 Al 2.075638 3.452589 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 35 0 -0.000101 1.848841 0.000405 2 35 0 0.000063 -1.848878 -0.000509 3 17 0 -2.737487 -0.000602 1.812673 4 17 0 -2.737769 0.000536 -1.812488 5 17 0 2.737651 -0.000322 1.812544 6 17 0 2.737676 0.000461 -1.812538 7 13 0 -1.726290 -0.000023 0.000005 8 13 0 1.726299 0.000026 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058476 0.3028609 0.2890076 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 752.0450916819 Hartrees. 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= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000004 0.000007 Ang= 0.00 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40475876 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 35 -0.000004939 0.000015389 -0.010013595 2 35 0.000000289 -0.000014902 0.010017901 3 17 0.002485414 0.005456033 0.000007940 4 17 0.002487246 -0.005459394 -0.000009677 5 17 -0.002492039 0.005472106 0.000007719 6 17 -0.002484684 -0.005457453 -0.000007232 7 13 -0.008522014 0.000004645 -0.000003821 8 13 0.008530728 -0.000016424 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017901 RMS 0.004518841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005992808 RMS 0.003126773 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.61D-03 DEPred=-9.77D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5781D-01 Trust test= 1.64D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06019 0.10768 0.13072 0.16881 0.16881 Eigenvalues --- 0.16881 0.16881 0.17863 0.18158 0.18672 Eigenvalues --- 0.22282 0.25735 0.25788 0.25848 0.44870 Eigenvalues --- 2.68833 2.68840 2.68871 RFO step: Lambda=-5.70811771D-04 EMin= 6.01943395D-02 Quartic linear search produced a step of 1.29461. Iteration 1 RMS(Cart)= 0.03406981 RMS(Int)= 0.00051103 Iteration 2 RMS(Cart)= 0.00052728 RMS(Int)= 0.00022492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77993 -0.00487 0.00368 -0.02536 -0.02168 4.75825 R2 4.78014 -0.00487 0.00365 -0.02538 -0.02173 4.75841 R3 4.78013 -0.00487 0.00365 -0.02538 -0.02173 4.75841 R4 4.78005 -0.00487 0.00366 -0.02538 -0.02172 4.75833 R5 3.92239 0.00598 0.03079 -0.00583 0.02496 3.94735 R6 3.92236 0.00598 0.03079 -0.00583 0.02496 3.94733 R7 3.92229 0.00599 0.03079 -0.00582 0.02497 3.94726 R8 3.92239 0.00598 0.03079 -0.00583 0.02496 3.94735 A1 1.50227 0.00449 0.03579 0.01075 0.04674 1.54901 A2 1.50225 0.00449 0.03579 0.01076 0.04675 1.54900 A3 1.63935 -0.00449 -0.03579 -0.01076 -0.04675 1.59260 A4 1.90978 0.00058 -0.00102 0.00240 0.00099 1.91078 A5 1.90975 0.00058 -0.00101 0.00241 0.00101 1.91077 A6 1.90971 0.00058 -0.00103 0.00241 0.00100 1.91071 A7 1.90985 0.00057 -0.00109 0.00239 0.00091 1.91076 A8 2.12373 0.00086 0.02525 -0.00118 0.02386 2.14759 A9 1.63932 -0.00449 -0.03579 -0.01075 -0.04674 1.59258 A10 1.90980 0.00058 -0.00105 0.00240 0.00095 1.91075 A11 1.90978 0.00058 -0.00106 0.00240 0.00096 1.91074 A12 1.90985 0.00058 -0.00106 0.00239 0.00094 1.91079 A13 1.90975 0.00058 -0.00102 0.00241 0.00100 1.91075 A14 2.12369 0.00086 0.02528 -0.00117 0.02390 2.14759 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 1.95790 -0.00109 -0.01627 -0.00126 -0.01734 1.94056 D3 -1.95816 0.00109 0.01634 0.00129 0.01744 -1.94072 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -1.95804 0.00109 0.01631 0.00128 0.01741 -1.94064 D6 1.95804 -0.00109 -0.01626 -0.00127 -0.01735 1.94069 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -1.95797 0.00109 0.01626 0.00127 0.01735 -1.94062 D9 1.95808 -0.00108 -0.01627 -0.00127 -0.01735 1.94072 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 1.95800 -0.00109 -0.01631 -0.00128 -0.01740 1.94060 D12 -1.95807 0.00109 0.01629 0.00128 0.01739 -1.94068 Item Value Threshold Converged? Maximum Force 0.005993 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.092747 0.001800 NO RMS Displacement 0.033884 0.001200 NO Predicted change in Energy=-1.004926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000199 -0.002646 1.799774 2 35 0 0.000236 0.002543 -1.799814 3 17 0 2.756748 1.836345 0.002937 4 17 0 2.757132 -1.835909 -0.002267 5 17 0 -2.756981 1.835976 0.002311 6 17 0 -2.756872 -1.836243 -0.003022 7 13 0 1.761001 0.000106 0.000249 8 13 0 -1.760995 -0.000079 -0.000263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.599592 0.000000 3 Cl 3.769784 3.769761 0.000000 4 Cl 3.769758 3.769821 3.672257 0.000000 5 Cl 3.769781 3.769797 5.513729 6.624816 0.000000 6 Cl 3.769801 3.769780 6.624798 5.514004 3.672223 7 Al 2.517960 2.518040 2.088849 2.088836 4.876739 8 Al 2.518043 2.518000 4.876727 4.876858 2.088802 6 7 8 6 Cl 0.000000 7 Al 4.876819 0.000000 8 Al 2.088846 3.521995 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 35 0 -0.000028 0.001195 1.799790 2 35 0 0.000013 -0.001097 -1.799801 3 17 0 -2.756846 -1.836185 0.001108 4 17 0 -2.757011 1.836072 -0.001140 5 17 0 2.756883 -1.836143 0.001211 6 17 0 2.756993 1.836078 -0.001166 7 13 0 -1.760990 -0.000004 0.000030 8 13 0 1.761006 -0.000028 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142017 0.2969218 0.2901527 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 747.5320873783 Hartrees. 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= 679 LenP2D= 3974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.37D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707421 -0.706792 -0.000001 0.000012 Ang= -89.95 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40591165 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3974. 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 35 -0.000002222 0.000006773 -0.004311599 2 35 -0.000000432 -0.000006151 0.004314627 3 17 0.000917233 0.000695553 0.000001769 4 17 0.000918798 -0.000698980 -0.000001062 5 17 -0.000923536 0.000708631 0.000000701 6 17 -0.000917185 -0.000696262 -0.000000914 7 13 -0.006415894 0.000003401 -0.000004507 8 13 0.006423239 -0.000012966 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423239 RMS 0.002281875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003144584 RMS 0.001183893 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.15D-03 DEPred=-1.00D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4853D-01 3.8751D-01 Trust test= 1.15D+00 RLast= 1.29D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06019 0.10055 0.13548 0.16379 0.16379 Eigenvalues --- 0.16379 0.16379 0.18614 0.18934 0.19066 Eigenvalues --- 0.22691 0.25743 0.25782 0.25848 0.41391 Eigenvalues --- 2.68833 2.68840 2.68871 RFO step: Lambda=-1.82421007D-04 EMin= 6.01943391D-02 Quartic linear search produced a step of 0.12315. Iteration 1 RMS(Cart)= 0.00483802 RMS(Int)= 0.00001816 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75825 -0.00314 -0.00267 -0.01361 -0.01628 4.74198 R2 4.75841 -0.00314 -0.00268 -0.01362 -0.01630 4.74212 R3 4.75841 -0.00314 -0.00268 -0.01362 -0.01630 4.74211 R4 4.75833 -0.00314 -0.00267 -0.01362 -0.01629 4.74204 R5 3.94735 0.00105 0.00307 -0.00188 0.00119 3.94855 R6 3.94733 0.00105 0.00307 -0.00188 0.00119 3.94852 R7 3.94726 0.00106 0.00308 -0.00188 0.00120 3.94846 R8 3.94735 0.00105 0.00307 -0.00188 0.00119 3.94854 A1 1.54901 -0.00026 0.00576 -0.00097 0.00480 1.55381 A2 1.54900 -0.00026 0.00576 -0.00097 0.00480 1.55380 A3 1.59260 0.00026 -0.00576 0.00097 -0.00480 1.58779 A4 1.91078 0.00025 0.00012 0.00140 0.00149 1.91227 A5 1.91077 0.00025 0.00012 0.00140 0.00150 1.91226 A6 1.91071 0.00025 0.00012 0.00141 0.00150 1.91221 A7 1.91076 0.00025 0.00011 0.00140 0.00148 1.91224 A8 2.14759 -0.00090 0.00294 -0.00484 -0.00192 2.14568 A9 1.59258 0.00026 -0.00576 0.00097 -0.00480 1.58778 A10 1.91075 0.00025 0.00012 0.00140 0.00149 1.91224 A11 1.91074 0.00025 0.00012 0.00140 0.00149 1.91223 A12 1.91079 0.00025 0.00012 0.00140 0.00148 1.91227 A13 1.91075 0.00025 0.00012 0.00140 0.00150 1.91225 A14 2.14759 -0.00090 0.00294 -0.00483 -0.00191 2.14569 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 1.94056 0.00041 -0.00214 0.00211 -0.00001 1.94055 D3 -1.94072 -0.00040 0.00215 -0.00210 0.00004 -1.94068 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -1.94064 -0.00040 0.00214 -0.00210 0.00003 -1.94060 D6 1.94069 0.00041 -0.00214 0.00211 -0.00002 1.94068 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -1.94062 -0.00040 0.00214 -0.00210 0.00002 -1.94060 D9 1.94072 0.00041 -0.00214 0.00210 -0.00002 1.94070 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 1.94060 0.00041 -0.00214 0.00210 -0.00003 1.94057 D12 -1.94068 -0.00041 0.00214 -0.00210 0.00003 -1.94066 Item Value Threshold Converged? Maximum Force 0.003145 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.019621 0.001800 NO RMS Displacement 0.004835 0.001200 NO Predicted change in Energy=-1.061459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000207 -0.002626 1.789397 2 35 0 0.000234 0.002527 -1.789431 3 17 0 2.757087 1.835945 0.002951 4 17 0 2.757454 -1.835508 -0.002286 5 17 0 -2.757304 1.835579 0.002297 6 17 0 -2.757200 -1.835852 -0.003008 7 13 0 1.759271 0.000112 0.000249 8 13 0 -1.759268 -0.000085 -0.000263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.578832 0.000000 3 Cl 3.764891 3.764876 0.000000 4 Cl 3.764874 3.764906 3.671457 0.000000 5 Cl 3.764878 3.764888 5.514391 6.624911 0.000000 6 Cl 3.764897 3.764889 6.624914 5.514654 3.671434 7 Al 2.509347 2.509416 2.089480 2.089467 4.875284 8 Al 2.509419 2.509378 4.875293 4.875403 2.089436 6 7 8 6 Cl 0.000000 7 Al 4.875376 0.000000 8 Al 2.089477 3.518539 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 35 0 -0.000016 0.000378 1.789412 2 35 0 0.000008 -0.000283 -1.789419 3 17 0 -2.757193 -1.835776 0.000302 4 17 0 -2.757328 1.835681 -0.000328 5 17 0 2.757198 -1.835756 0.000365 6 17 0 2.757326 1.835678 -0.000333 7 13 0 -1.759261 -0.000003 0.000033 8 13 0 1.759278 -0.000027 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5174048 0.2969705 0.2911483 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 748.0068763284 Hartrees. 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= 679 LenP2D= 3974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 -0.000001 0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40608169 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3974. 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 35 -0.000001843 0.000003828 -0.002370342 2 35 -0.000000075 -0.000003287 0.002372699 3 17 0.000873865 0.000580507 0.000001532 4 17 0.000875556 -0.000583732 -0.000000598 5 17 -0.000880157 0.000592397 0.000000541 6 17 -0.000874107 -0.000581036 -0.000000950 7 13 -0.005321769 0.000003013 -0.000004128 8 13 0.005328530 -0.000011690 0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005328530 RMS 0.001736833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099191 RMS 0.000916071 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 Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.70D-04 DEPred=-1.06D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 8.4853D-01 1.0325D-01 Trust test= 1.60D+00 RLast= 3.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06019 0.06472 0.13583 0.15715 0.16333 Eigenvalues --- 0.16333 0.16333 0.16333 0.18646 0.18950 Eigenvalues --- 0.22940 0.25743 0.25781 0.25848 0.34991 Eigenvalues --- 2.68833 2.68840 2.68871 RFO step: Lambda=-1.16289777D-04 EMin= 6.01943179D-02 Quartic linear search produced a step of 1.48097. Iteration 1 RMS(Cart)= 0.00813307 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.74198 -0.00210 -0.02410 -0.00630 -0.03040 4.71157 R2 4.74212 -0.00210 -0.02413 -0.00631 -0.03044 4.71167 R3 4.74211 -0.00210 -0.02413 -0.00631 -0.03045 4.71166 R4 4.74204 -0.00210 -0.02413 -0.00631 -0.03044 4.71160 R5 3.94855 0.00093 0.00177 -0.00004 0.00172 3.95027 R6 3.94852 0.00093 0.00177 -0.00004 0.00173 3.95025 R7 3.94846 0.00094 0.00178 -0.00003 0.00174 3.95020 R8 3.94854 0.00093 0.00177 -0.00004 0.00173 3.95027 A1 1.55381 -0.00093 0.00711 -0.00857 -0.00146 1.55235 A2 1.55380 -0.00092 0.00711 -0.00857 -0.00145 1.55235 A3 1.58779 0.00092 -0.00711 0.00857 0.00145 1.58924 A4 1.91227 0.00013 0.00221 0.00088 0.00309 1.91536 A5 1.91226 0.00013 0.00222 0.00089 0.00310 1.91536 A6 1.91221 0.00013 0.00223 0.00090 0.00312 1.91533 A7 1.91224 0.00013 0.00219 0.00090 0.00308 1.91533 A8 2.14568 -0.00092 -0.00284 -0.00746 -0.01030 2.13538 A9 1.58778 0.00093 -0.00711 0.00857 0.00146 1.58924 A10 1.91224 0.00013 0.00220 0.00089 0.00309 1.91533 A11 1.91223 0.00013 0.00221 0.00089 0.00309 1.91532 A12 1.91227 0.00013 0.00220 0.00089 0.00308 1.91535 A13 1.91225 0.00013 0.00222 0.00089 0.00310 1.91535 A14 2.14569 -0.00092 -0.00282 -0.00746 -0.01029 2.13540 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D2 1.94055 0.00052 -0.00002 0.00442 0.00441 1.94496 D3 -1.94068 -0.00052 0.00006 -0.00442 -0.00436 -1.94504 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D5 -1.94060 -0.00052 0.00005 -0.00442 -0.00437 -1.94497 D6 1.94068 0.00052 -0.00003 0.00441 0.00439 1.94506 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D8 -1.94060 -0.00052 0.00003 -0.00441 -0.00438 -1.94498 D9 1.94070 0.00052 -0.00003 0.00441 0.00438 1.94508 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D11 1.94057 0.00052 -0.00004 0.00442 0.00438 1.94495 D12 -1.94066 -0.00052 0.00004 -0.00442 -0.00438 -1.94504 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.023781 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-1.591275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000216 -0.002601 1.779187 2 35 0 0.000230 0.002511 -1.779214 3 17 0 2.754396 1.831582 0.002971 4 17 0 2.754736 -1.831145 -0.002306 5 17 0 -2.754590 1.831221 0.002269 6 17 0 -2.754490 -1.831502 -0.002982 7 13 0 1.746687 0.000119 0.000239 8 13 0 -1.746685 -0.000094 -0.000259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.558404 0.000000 3 Cl 3.755936 3.755944 0.000000 4 Cl 3.755936 3.755929 3.662732 0.000000 5 Cl 3.755918 3.755915 5.508986 6.615560 0.000000 6 Cl 3.755933 3.755940 6.615591 5.509226 3.662727 7 Al 2.493258 2.493305 2.090393 2.090382 4.859469 8 Al 2.493309 2.493270 4.859504 4.859583 2.090358 6 7 8 6 Cl 0.000000 7 Al 4.859572 0.000000 8 Al 2.090390 3.493372 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 35 0 -0.000004 0.000000 1.779201 2 35 0 0.000007 0.000087 -1.779203 3 17 0 -2.754511 -1.831400 -0.000046 4 17 0 -2.754604 1.831332 0.000027 5 17 0 2.754475 -1.831410 -0.000040 6 17 0 2.754622 1.831317 0.000060 7 13 0 -1.746679 -0.000002 0.000027 8 13 0 1.746693 -0.000024 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5216712 0.2981450 0.2928729 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 749.5784486179 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.17D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000001 0.000002 Ang= -0.01 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40626959 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3978. 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 35 -0.000001313 -0.000000463 0.000427612 2 35 0.000000797 0.000000814 -0.000426777 3 17 0.000687317 0.000631794 0.000001224 4 17 0.000689077 -0.000634485 -0.000000445 5 17 -0.000693136 0.000641118 0.000000689 6 17 -0.000687951 -0.000632091 -0.000001244 7 13 -0.002459826 0.000002330 -0.000002685 8 13 0.002465033 -0.000009017 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465033 RMS 0.000816636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118014 RMS 0.000550677 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.88D-04 DEPred=-1.59D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9366D-01 Trust test= 1.18D+00 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05648 0.06019 0.12952 0.13534 0.16363 Eigenvalues --- 0.16363 0.16363 0.16363 0.18601 0.18916 Eigenvalues --- 0.22454 0.25741 0.25780 0.25848 0.34689 Eigenvalues --- 2.68833 2.68840 2.68871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.36867027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26952 -0.26952 Iteration 1 RMS(Cart)= 0.00494399 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71157 -0.00023 -0.00819 0.00016 -0.00804 4.70354 R2 4.71167 -0.00023 -0.00821 0.00015 -0.00805 4.70362 R3 4.71166 -0.00023 -0.00821 0.00015 -0.00805 4.70361 R4 4.71160 -0.00023 -0.00820 0.00016 -0.00805 4.70355 R5 3.95027 0.00088 0.00046 0.00097 0.00144 3.95171 R6 3.95025 0.00089 0.00047 0.00098 0.00144 3.95169 R7 3.95020 0.00090 0.00047 0.00098 0.00145 3.95165 R8 3.95027 0.00089 0.00047 0.00097 0.00144 3.95170 A1 1.55235 -0.00112 -0.00039 -0.00640 -0.00679 1.54556 A2 1.55235 -0.00112 -0.00039 -0.00640 -0.00679 1.54556 A3 1.58924 0.00112 0.00039 0.00640 0.00679 1.59603 A4 1.91536 -0.00003 0.00083 0.00021 0.00103 1.91638 A5 1.91536 -0.00003 0.00084 0.00021 0.00103 1.91639 A6 1.91533 -0.00002 0.00084 0.00021 0.00104 1.91637 A7 1.91533 -0.00002 0.00083 0.00021 0.00103 1.91636 A8 2.13538 -0.00055 -0.00278 -0.00423 -0.00701 2.12837 A9 1.58924 0.00112 0.00039 0.00640 0.00679 1.59603 A10 1.91533 -0.00002 0.00083 0.00021 0.00103 1.91637 A11 1.91532 -0.00002 0.00083 0.00021 0.00104 1.91636 A12 1.91535 -0.00002 0.00083 0.00021 0.00103 1.91638 A13 1.91535 -0.00003 0.00084 0.00021 0.00103 1.91639 A14 2.13540 -0.00055 -0.00277 -0.00424 -0.00701 2.12839 D1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 1.94496 0.00041 0.00119 0.00278 0.00397 1.94893 D3 -1.94504 -0.00041 -0.00118 -0.00278 -0.00396 -1.94901 D4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -1.94497 -0.00041 -0.00118 -0.00278 -0.00396 -1.94894 D6 1.94506 0.00041 0.00118 0.00277 0.00396 1.94902 D7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -1.94498 -0.00041 -0.00118 -0.00277 -0.00396 -1.94894 D9 1.94508 0.00041 0.00118 0.00277 0.00396 1.94903 D10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 1.94495 0.00041 0.00118 0.00278 0.00397 1.94892 D12 -1.94504 -0.00041 -0.00118 -0.00278 -0.00396 -1.94900 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.017053 0.001800 NO RMS Displacement 0.004941 0.001200 NO Predicted change in Energy=-3.165194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000216 -0.002601 1.782058 2 35 0 0.000228 0.002517 -1.782084 3 17 0 2.752159 1.828704 0.002973 4 17 0 2.752493 -1.828270 -0.002304 5 17 0 -2.752353 1.828344 0.002261 6 17 0 -2.752247 -1.828626 -0.002976 7 13 0 1.737666 0.000119 0.000230 8 13 0 -1.737661 -0.000095 -0.000254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.564146 0.000000 3 Cl 3.754249 3.754266 0.000000 4 Cl 3.754254 3.754246 3.656978 0.000000 5 Cl 3.754237 3.754229 5.504512 6.608644 0.000000 6 Cl 3.754250 3.754255 6.608675 5.504740 3.656974 7 Al 2.489006 2.489044 2.091154 2.091145 4.847956 8 Al 2.489048 2.489012 4.847989 4.848062 2.091124 6 7 8 6 Cl 0.000000 7 Al 4.848055 0.000000 8 Al 2.091152 3.475327 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 35 0 -0.000006 -0.000084 1.782072 2 35 0 0.000011 0.000168 -1.782074 3 17 0 -2.752274 -1.828521 -0.000126 4 17 0 -2.752361 1.828457 0.000107 5 17 0 2.752238 -1.828532 -0.000126 6 17 0 2.752379 1.828442 0.000147 7 13 0 -1.737657 -0.000002 0.000018 8 13 0 1.737669 -0.000022 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5215953 0.2990084 0.2931802 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 750.2638928751 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40631148 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 -0.000001215 -0.000000742 0.000571650 2 35 0.000001060 0.000001012 -0.000571394 3 17 0.000458978 0.000607657 0.000000945 4 17 0.000460563 -0.000610040 -0.000000557 5 17 -0.000464155 0.000615786 0.000000743 6 17 -0.000459576 -0.000607967 -0.000001159 7 13 -0.001037697 0.000002094 -0.000001811 8 13 0.001042042 -0.000007800 0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042042 RMS 0.000463486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763658 RMS 0.000330363 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -4.19D-05 DEPred=-3.17D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 8.4853D-01 7.8471D-02 Trust test= 1.32D+00 RLast= 2.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05777 0.06019 0.10612 0.13451 0.16442 Eigenvalues --- 0.16442 0.16442 0.16442 0.18523 0.18867 Eigenvalues --- 0.22641 0.25739 0.25781 0.25848 0.31211 Eigenvalues --- 2.68833 2.68840 2.68871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.09600644D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75626 -0.93845 0.18220 Iteration 1 RMS(Cart)= 0.00259780 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70354 0.00016 -0.00054 0.00008 -0.00045 4.70309 R2 4.70362 0.00016 -0.00054 0.00007 -0.00047 4.70315 R3 4.70361 0.00016 -0.00054 0.00007 -0.00047 4.70314 R4 4.70355 0.00016 -0.00054 0.00008 -0.00046 4.70309 R5 3.95171 0.00075 0.00077 0.00226 0.00304 3.95474 R6 3.95169 0.00076 0.00078 0.00226 0.00304 3.95473 R7 3.95165 0.00076 0.00078 0.00227 0.00304 3.95470 R8 3.95170 0.00075 0.00077 0.00226 0.00304 3.95474 A1 1.54556 -0.00050 -0.00487 0.00035 -0.00452 1.54104 A2 1.54556 -0.00050 -0.00487 0.00035 -0.00452 1.54104 A3 1.59603 0.00050 0.00487 -0.00035 0.00452 1.60055 A4 1.91638 -0.00003 0.00021 0.00004 0.00025 1.91663 A5 1.91639 -0.00003 0.00021 0.00004 0.00025 1.91664 A6 1.91637 -0.00003 0.00022 0.00004 0.00025 1.91662 A7 1.91636 -0.00003 0.00022 0.00004 0.00026 1.91662 A8 2.12837 -0.00020 -0.00342 0.00007 -0.00336 2.12501 A9 1.59603 0.00050 0.00487 -0.00035 0.00452 1.60055 A10 1.91637 -0.00003 0.00022 0.00004 0.00026 1.91662 A11 1.91636 -0.00003 0.00022 0.00004 0.00026 1.91661 A12 1.91638 -0.00003 0.00022 0.00004 0.00025 1.91663 A13 1.91639 -0.00003 0.00021 0.00004 0.00025 1.91663 A14 2.12839 -0.00020 -0.00343 0.00007 -0.00336 2.12502 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 1.94893 0.00016 0.00220 -0.00008 0.00212 1.95105 D3 -1.94901 -0.00016 -0.00220 0.00009 -0.00212 -1.95112 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -1.94894 -0.00016 -0.00220 0.00008 -0.00212 -1.95105 D6 1.94902 0.00016 0.00220 -0.00009 0.00211 1.95114 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -1.94894 -0.00016 -0.00220 0.00008 -0.00212 -1.95106 D9 1.94903 0.00016 0.00219 -0.00009 0.00211 1.95114 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 1.94892 0.00016 0.00220 -0.00008 0.00212 1.95104 D12 -1.94900 -0.00016 -0.00220 0.00009 -0.00212 -1.95112 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.007944 0.001800 NO RMS Displacement 0.002597 0.001200 NO Predicted change in Energy=-9.486550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000215 -0.002603 1.785805 2 35 0 0.000229 0.002525 -1.785830 3 17 0 2.751811 1.828400 0.002972 4 17 0 2.752142 -1.827970 -0.002300 5 17 0 -2.752011 1.828040 0.002261 6 17 0 -2.751896 -1.828323 -0.002978 7 13 0 1.733466 0.000118 0.000225 8 13 0 -1.733457 -0.000095 -0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.571639 0.000000 3 Cl 3.755624 3.755641 0.000000 4 Cl 3.755629 3.755625 3.656373 0.000000 5 Cl 3.755618 3.755609 5.503822 6.607733 0.000000 6 Cl 3.755629 3.755630 6.607757 5.504039 3.656366 7 Al 2.488765 2.488796 2.092761 2.092753 4.843635 8 Al 2.488800 2.488770 4.843660 4.843731 2.092734 6 7 8 6 Cl 0.000000 7 Al 4.843726 0.000000 8 Al 2.092759 3.466923 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 35 0 -0.000008 -0.000104 1.785819 2 35 0 0.000011 0.000183 -1.785820 3 17 0 -2.751925 -1.828218 -0.000145 4 17 0 -2.752012 1.828155 0.000128 5 17 0 2.751898 -1.828225 -0.000143 6 17 0 2.752027 1.828142 0.000162 7 13 0 -1.733457 -0.000003 0.000012 8 13 0 1.733466 -0.000019 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205451 0.2992226 0.2930008 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 750.2110261274 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\vsj17\Desktop\Chemistry\Year 2\Term 3\Computational Lab Physical\Inorganic Comp Lab\Al_Br_bridging_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632456 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 35 -0.000001061 -0.000000169 0.000164127 2 35 0.000000952 0.000000405 -0.000164107 3 17 0.000125593 0.000216539 0.000000279 4 17 0.000126867 -0.000218642 -0.000000134 5 17 -0.000129930 0.000223645 0.000000265 6 17 -0.000126020 -0.000216918 -0.000000486 7 13 -0.000166037 0.000001891 -0.000001254 8 13 0.000169636 -0.000006751 0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223645 RMS 0.000123603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258606 RMS 0.000094197 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -1.31D-05 DEPred=-9.49D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.4853D-01 4.0076D-02 Trust test= 1.38D+00 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06019 0.06159 0.09961 0.13401 0.16492 Eigenvalues --- 0.16492 0.16492 0.16492 0.18476 0.18839 Eigenvalues --- 0.22850 0.23369 0.25738 0.25781 0.25848 Eigenvalues --- 2.68833 2.68840 2.68870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.84369063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58273 -0.90824 0.36872 -0.04321 Iteration 1 RMS(Cart)= 0.00059063 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70309 0.00009 0.00104 0.00000 0.00104 4.70412 R2 4.70315 0.00009 0.00103 -0.00001 0.00103 4.70418 R3 4.70314 0.00009 0.00103 -0.00001 0.00103 4.70417 R4 4.70309 0.00009 0.00104 0.00000 0.00104 4.70413 R5 3.95474 0.00025 0.00138 0.00000 0.00137 3.95612 R6 3.95473 0.00025 0.00138 0.00000 0.00138 3.95611 R7 3.95470 0.00026 0.00138 0.00000 0.00138 3.95608 R8 3.95474 0.00025 0.00138 0.00000 0.00138 3.95612 A1 1.54104 -0.00005 -0.00049 0.00000 -0.00049 1.54055 A2 1.54104 -0.00005 -0.00049 0.00000 -0.00049 1.54055 A3 1.60055 0.00005 0.00049 0.00000 0.00049 1.60104 A4 1.91663 -0.00001 -0.00006 0.00000 -0.00006 1.91658 A5 1.91664 -0.00001 -0.00006 -0.00001 -0.00006 1.91658 A6 1.91662 -0.00001 -0.00006 -0.00001 -0.00006 1.91657 A7 1.91662 -0.00001 -0.00005 0.00000 -0.00005 1.91656 A8 2.12501 -0.00001 -0.00012 0.00001 -0.00011 2.12490 A9 1.60055 0.00005 0.00049 0.00000 0.00049 1.60104 A10 1.91662 -0.00001 -0.00005 0.00000 -0.00005 1.91657 A11 1.91661 -0.00001 -0.00005 0.00000 -0.00005 1.91656 A12 1.91663 -0.00001 -0.00006 0.00000 -0.00006 1.91658 A13 1.91663 -0.00001 -0.00006 -0.00001 -0.00006 1.91658 A14 2.12502 -0.00001 -0.00012 0.00001 -0.00011 2.12491 D1 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D2 1.95105 0.00001 0.00013 0.00000 0.00013 1.95118 D3 -1.95112 -0.00001 -0.00013 0.00000 -0.00013 -1.95125 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -1.95105 -0.00001 -0.00013 0.00000 -0.00013 -1.95118 D6 1.95114 0.00001 0.00013 -0.00001 0.00012 1.95126 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -1.95106 -0.00001 -0.00013 0.00000 -0.00013 -1.95118 D9 1.95114 0.00001 0.00013 -0.00001 0.00012 1.95127 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 1.95104 0.00001 0.00013 0.00000 0.00013 1.95117 D12 -1.95112 -0.00001 -0.00013 0.00000 -0.00013 -1.95125 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.430338D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.4888 -DE/DX = 0.0001 ! ! R2 R(1,8) 2.4888 -DE/DX = 0.0001 ! ! R3 R(2,7) 2.4888 -DE/DX = 0.0001 ! ! R4 R(2,8) 2.4888 -DE/DX = 0.0001 ! ! R5 R(3,7) 2.0928 -DE/DX = 0.0003 ! ! R6 R(4,7) 2.0928 -DE/DX = 0.0003 ! ! R7 R(5,8) 2.0927 -DE/DX = 0.0003 ! ! R8 R(6,8) 2.0928 -DE/DX = 0.0003 ! ! A1 A(7,1,8) 88.2953 -DE/DX = -0.0001 ! ! A2 A(7,2,8) 88.2953 -DE/DX = -0.0001 ! ! A3 A(1,7,2) 91.7048 -DE/DX = 0.0001 ! ! A4 A(1,7,3) 109.8149 -DE/DX = 0.0 ! ! A5 A(1,7,4) 109.8154 -DE/DX = 0.0 ! ! A6 A(2,7,3) 109.8145 -DE/DX = 0.0 ! ! A7 A(2,7,4) 109.8141 -DE/DX = 0.0 ! ! A8 A(3,7,4) 121.7543 -DE/DX = 0.0 ! ! A9 A(1,8,2) 91.7046 -DE/DX = 0.0001 ! ! A10 A(1,8,5) 109.8143 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.8139 -DE/DX = 0.0 ! ! A12 A(2,8,5) 109.815 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.8151 -DE/DX = 0.0 ! ! A14 A(5,8,6) 121.7549 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) -0.0023 -DE/DX = 0.0 ! ! D2 D(8,1,7,3) 111.7869 -DE/DX = 0.0 ! ! D3 D(8,1,7,4) -111.7912 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0023 -DE/DX = 0.0 ! ! D5 D(7,1,8,5) -111.7872 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 111.7919 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0023 -DE/DX = 0.0 ! ! D8 D(8,2,7,3) -111.7872 -DE/DX = 0.0 ! ! D9 D(8,2,7,4) 111.7924 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) -0.0023 -DE/DX = 0.0 ! ! D11 D(7,2,8,5) 111.7866 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -111.7908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000215 -0.002603 1.785805 2 35 0 0.000229 0.002525 -1.785830 3 17 0 2.751811 1.828400 0.002972 4 17 0 2.752142 -1.827970 -0.002300 5 17 0 -2.752011 1.828040 0.002261 6 17 0 -2.751896 -1.828323 -0.002978 7 13 0 1.733466 0.000118 0.000225 8 13 0 -1.733457 -0.000095 -0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.571639 0.000000 3 Cl 3.755624 3.755641 0.000000 4 Cl 3.755629 3.755625 3.656373 0.000000 5 Cl 3.755618 3.755609 5.503822 6.607733 0.000000 6 Cl 3.755629 3.755630 6.607757 5.504039 3.656366 7 Al 2.488765 2.488796 2.092761 2.092753 4.843635 8 Al 2.488800 2.488770 4.843660 4.843731 2.092734 6 7 8 6 Cl 0.000000 7 Al 4.843726 0.000000 8 Al 2.092759 3.466923 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 35 0 -0.000008 -0.000104 1.785819 2 35 0 0.000011 0.000183 -1.785820 3 17 0 -2.751925 -1.828218 -0.000145 4 17 0 -2.752012 1.828155 0.000128 5 17 0 2.751898 -1.828225 -0.000143 6 17 0 2.752027 1.828142 0.000162 7 13 0 -1.733457 -0.000003 0.000012 8 13 0 1.733466 -0.000019 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205451 0.2992226 0.2930008 ********************************************************************** 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 -- -101.53732-101.53732-101.53731-101.53731 -56.15889 Alpha occ. eigenvalues -- -56.15889 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23075 -7.23073 -7.23073 -7.22605 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22586 -7.22584 Alpha occ. eigenvalues -- -7.22584 -7.22583 -4.24802 -4.24802 -2.80212 Alpha occ. eigenvalues -- -2.80212 -2.80129 -2.80129 -2.79913 -2.79912 Alpha occ. eigenvalues -- -0.85450 -0.84208 -0.83151 -0.83139 -0.83028 Alpha occ. eigenvalues -- -0.82357 -0.49400 -0.48450 -0.43062 -0.42579 Alpha occ. eigenvalues -- -0.41816 -0.40562 -0.40320 -0.38047 -0.37062 Alpha occ. eigenvalues -- -0.36917 -0.35839 -0.35663 -0.35474 -0.34945 Alpha occ. eigenvalues -- -0.34692 -0.34241 -0.33788 -0.33499 Alpha virt. eigenvalues -- -0.06843 -0.06220 -0.03007 0.01482 0.01686 Alpha virt. eigenvalues -- 0.02774 0.02936 0.04724 0.08950 0.11974 Alpha virt. eigenvalues -- 0.13541 0.14951 0.16260 0.17936 0.18197 Alpha virt. eigenvalues -- 0.21435 0.32024 0.32832 0.32968 0.33796 Alpha virt. eigenvalues -- 0.34042 0.34109 0.34785 0.41237 0.43199 Alpha virt. eigenvalues -- 0.43427 0.43563 0.45079 0.45504 0.46125 Alpha virt. eigenvalues -- 0.48469 0.50132 0.50693 0.53943 0.55151 Alpha virt. eigenvalues -- 0.56001 0.57314 0.59713 0.60596 0.61096 Alpha virt. eigenvalues -- 0.61919 0.62561 0.62902 0.64027 0.67446 Alpha virt. eigenvalues -- 0.68160 0.68434 0.79567 0.84944 0.85001 Alpha virt. eigenvalues -- 0.85078 0.85219 0.85303 0.85405 0.85562 Alpha virt. eigenvalues -- 0.86540 0.89346 0.90291 0.91730 0.92688 Alpha virt. eigenvalues -- 0.94986 0.95405 0.99016 1.02014 1.20507 Alpha virt. eigenvalues -- 1.21297 1.27214 1.27745 19.05708 19.81458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815712 -0.047468 -0.017846 -0.017845 -0.017846 -0.017846 2 Br -0.047468 6.815712 -0.017845 -0.017846 -0.017846 -0.017845 3 Cl -0.017846 -0.017845 16.827600 -0.017339 0.000048 -0.000001 4 Cl -0.017845 -0.017846 -0.017339 16.827591 -0.000001 0.000048 5 Cl -0.017846 -0.017846 0.000048 -0.000001 16.827574 -0.017339 6 Cl -0.017846 -0.017845 -0.000001 0.000048 -0.017339 16.827597 7 Al 0.213458 0.213447 0.412578 0.412581 -0.004223 -0.004222 8 Al 0.213446 0.213457 -0.004223 -0.004223 0.412586 0.412579 7 8 1 Br 0.213458 0.213446 2 Br 0.213447 0.213457 3 Cl 0.412578 -0.004223 4 Cl 0.412581 -0.004223 5 Cl -0.004223 0.412586 6 Cl -0.004222 0.412579 7 Al 11.303598 -0.036915 8 Al -0.036915 11.303601 Mulliken charges: 1 1 Br -0.123764 2 Br -0.123764 3 Cl -0.182971 4 Cl -0.182966 5 Cl -0.182953 6 Cl -0.182970 7 Al 0.489698 8 Al 0.489690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123764 2 Br -0.123764 3 Cl -0.182971 4 Cl -0.182966 5 Cl -0.182953 6 Cl -0.182970 7 Al 0.489698 8 Al 0.489690 Electronic spatial extent (au): = 3337.4268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6854 YY= -114.1500 ZZ= -104.1817 XY= -0.0004 XZ= -0.0002 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3463 YY= -2.8110 ZZ= 7.1573 XY= -0.0004 XZ= -0.0002 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= 0.0029 ZZZ= 0.0000 XYY= 0.0006 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0008 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.4164 YYYY= -1154.2095 ZZZZ= -708.0772 XXXY= -0.0040 XXXZ= -0.0023 YYYX= -0.0016 YYYZ= -0.0156 ZZZX= -0.0008 ZZZY= -0.0189 XXYY= -709.8793 XXZZ= -580.1143 YYZZ= -317.2492 XXYZ= -0.0101 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 7.502110261274D+02 E-N=-7.085104133590D+03 KE= 2.329851505317D+03 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|Gen|Al2Br2Cl4|VSJ17|23- May-2019|0||# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput||Title Card Required||0,1|Br,-0.0002148517,-0.0026 034665,1.7858051322|Br,0.0002289951,0.0025254635,-1.7858298584|Cl,2.75 1811377,1.828399548,0.0029724798|Cl,2.7521423871,-1.82796988,-0.002299 8008|Cl,-2.7520109613,1.8280400899,0.0022608582|Cl,-2.7518964119,-1.82 83225491,-0.002978457|Al,1.7334656678,0.0001182583,0.0002245421|Al,-1. 7334572021,-0.000095464,-0.0002488961||Version=EM64W-G09RevD.01|State= 1-A|HF=-2352.4063246|RMSD=5.046e-009|RMSF=1.236e-004|Dipole=-0.0000506 ,0.,-0.0000019|Quadrupole=-3.2313933,-2.0898879,5.3212812,-0.0003725,- 0.0009701,-0.0106542|PG=C01 [X(Al2Br2Cl4)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:01:35 2019.