Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4724. 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 14-Oct-2013 ****************************************** %chk=H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Al2Cl4Br2 C Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.00003 -0.10803 -0.00003 Cl 0.7178 3.11046 1.43749 Cl -3.21822 -0.82648 -1.43709 Cl -3.2177 -0.82626 1.43768 Br 0.77929 3.17101 -1.55996 Br -2.50005 2.39196 -0.00046 Al -2.49997 -0.10804 0.00011 Al -0.00005 2.39197 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.5 estimate D2E/DX2 ! ! R2 R(1,8) 2.5 estimate D2E/DX2 ! ! R3 R(2,8) 1.76 estimate D2E/DX2 ! ! R4 R(3,7) 1.76 estimate D2E/DX2 ! ! R5 R(4,7) 1.76 estimate D2E/DX2 ! ! R6 R(5,8) 1.91 estimate D2E/DX2 ! ! R7 R(6,7) 2.5 estimate D2E/DX2 ! ! R8 R(6,8) 2.5 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.9981 estimate D2E/DX2 ! ! A2 A(7,6,8) 89.9981 estimate D2E/DX2 ! ! A3 A(1,7,3) 114.0828 estimate D2E/DX2 ! ! A4 A(1,7,4) 114.0699 estimate D2E/DX2 ! ! A5 A(1,7,6) 90.0019 estimate D2E/DX2 ! ! A6 A(3,7,4) 109.5109 estimate D2E/DX2 ! ! A7 A(3,7,6) 114.0797 estimate D2E/DX2 ! ! A8 A(4,7,6) 114.0952 estimate D2E/DX2 ! ! A9 A(1,8,2) 114.096 estimate D2E/DX2 ! ! A10 A(1,8,5) 114.0679 estimate D2E/DX2 ! ! A11 A(1,8,6) 90.0019 estimate D2E/DX2 ! ! A12 A(2,8,5) 109.5196 estimate D2E/DX2 ! ! A13 A(2,8,6) 114.0829 estimate D2E/DX2 ! ! A14 A(5,8,6) 114.0696 estimate D2E/DX2 ! ! D1 D(8,1,7,3) 116.5626 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -116.5445 estimate D2E/DX2 ! ! D3 D(8,1,7,6) 0.0162 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 116.5367 estimate D2E/DX2 ! ! D5 D(7,1,8,5) -116.548 estimate D2E/DX2 ! ! D6 D(7,1,8,6) -0.0162 estimate D2E/DX2 ! ! D7 D(8,6,7,1) -0.0162 estimate D2E/DX2 ! ! D8 D(8,6,7,3) -116.5654 estimate D2E/DX2 ! ! D9 D(8,6,7,4) 116.5219 estimate D2E/DX2 ! ! D10 D(7,6,8,1) 0.0162 estimate D2E/DX2 ! ! D11 D(7,6,8,2) -116.5484 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 116.5465 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000035 -0.108034 -0.000026 2 17 0 0.717803 3.110461 1.437487 3 17 0 -3.218223 -0.826482 -1.437090 4 17 0 -3.217704 -0.826257 1.437681 5 35 0 0.779293 3.171012 -1.559958 6 35 0 -2.500050 2.391963 -0.000463 7 13 0 -2.499965 -0.108037 0.000110 8 13 0 -0.000050 2.391966 0.000110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.597269 0.000000 3 Cl 3.597013 6.265382 0.000000 4 Cl 3.596760 5.566504 2.874771 0.000000 5 Br 3.713863 2.998687 5.654661 6.398436 0.000000 6 Br 3.535592 3.597015 3.596952 3.597253 3.713897 7 Al 2.500000 4.772715 1.760000 1.760000 4.892801 8 Al 2.500000 1.760000 4.772901 4.772512 1.910000 6 7 8 6 Br 0.000000 7 Al 2.500000 0.000000 8 Al 2.500000 3.535476 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 17 0 -0.310135 -0.307630 1.948455 2 17 0 2.218295 1.857926 0.585460 3 17 0 -2.903387 -1.678545 -0.133405 4 17 0 -3.295202 1.094937 0.513579 5 35 0 2.712863 -1.022202 -0.087140 6 35 0 -0.374581 0.486118 -1.496283 7 13 0 -2.093307 -0.152719 0.203089 8 13 0 1.408494 0.331892 0.249241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7187454 0.2595795 0.2549139 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 834.1622859638 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.28D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.14985141 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0084 ********************************************************************** 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 -- -101.54695-101.52679-101.52405-101.52386 -56.10047 Alpha occ. eigenvalues -- -56.09336 -9.47921 -9.47123 -9.46852 -9.46834 Alpha occ. eigenvalues -- -7.23715 -7.23676 -7.23348 -7.22950 -7.22679 Alpha occ. eigenvalues -- -7.22662 -7.22567 -7.22503 -7.22297 -7.22280 Alpha occ. eigenvalues -- -7.22229 -7.22211 -4.21522 -4.20927 -2.76905 Alpha occ. eigenvalues -- -2.76771 -2.76483 -2.76309 -2.76176 -2.75899 Alpha occ. eigenvalues -- -0.89072 -0.88028 -0.85174 -0.83632 -0.81058 Alpha occ. eigenvalues -- -0.80405 -0.48670 -0.47754 -0.43300 -0.42827 Alpha occ. eigenvalues -- -0.42070 -0.42039 -0.40658 -0.39864 -0.38129 Alpha occ. eigenvalues -- -0.36945 -0.36472 -0.36066 -0.35671 -0.35378 Alpha occ. eigenvalues -- -0.34524 -0.33366 -0.32806 -0.31484 Alpha virt. eigenvalues -- -0.03261 -0.02017 0.01162 0.04345 0.05119 Alpha virt. eigenvalues -- 0.05372 0.07007 0.07317 0.11966 0.12210 Alpha virt. eigenvalues -- 0.13592 0.19037 0.20554 0.21278 0.22894 Alpha virt. eigenvalues -- 0.23973 0.29642 0.30258 0.31366 0.33208 Alpha virt. eigenvalues -- 0.34667 0.35021 0.36245 0.37913 0.38297 Alpha virt. eigenvalues -- 0.40788 0.41637 0.44897 0.45885 0.48427 Alpha virt. eigenvalues -- 0.48979 0.51001 0.53675 0.55804 0.56439 Alpha virt. eigenvalues -- 0.57820 0.58745 0.60286 0.62580 0.63069 Alpha virt. eigenvalues -- 0.64013 0.64995 0.70023 0.72231 0.74708 Alpha virt. eigenvalues -- 0.76227 0.79070 0.82162 0.83599 0.84077 Alpha virt. eigenvalues -- 0.84316 0.85018 0.86095 0.86580 0.90151 Alpha virt. eigenvalues -- 0.92207 0.92762 0.95242 1.01235 1.04349 Alpha virt. eigenvalues -- 1.05532 1.06710 1.07220 1.09069 1.21270 Alpha virt. eigenvalues -- 1.38872 1.46050 1.55539 19.38017 19.66450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.129824 -0.016239 -0.016127 -0.016181 -0.017778 -0.042445 2 Cl -0.016239 16.557503 -0.000001 0.000028 -0.087024 -0.021082 3 Cl -0.016127 -0.000001 16.558477 -0.083026 0.000009 -0.020921 4 Cl -0.016181 0.000028 -0.083026 16.558278 -0.000002 -0.020994 5 Br -0.017778 -0.087024 0.000009 -0.000002 6.445210 -0.024517 6 Br -0.042445 -0.021082 -0.020921 -0.020994 -0.024517 6.880995 7 Al 0.162106 -0.003333 0.521353 0.522379 -0.000061 0.212895 8 Al 0.162078 0.522816 -0.002800 -0.002906 0.585062 0.214949 7 8 1 Cl 0.162106 0.162078 2 Cl -0.003333 0.522816 3 Cl 0.521353 -0.002800 4 Cl 0.522379 -0.002906 5 Br -0.000061 0.585062 6 Br 0.212895 0.214949 7 Al 11.431064 -0.022268 8 Al -0.022268 11.426702 Mulliken charges: 1 1 Cl -0.345239 2 Cl 0.047331 3 Cl 0.043034 4 Cl 0.042424 5 Br 0.099100 6 Br -0.178880 7 Al 0.175864 8 Al 0.116366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.345239 2 Cl 0.047331 3 Cl 0.043034 4 Cl 0.042424 5 Br 0.099100 6 Br -0.178880 7 Al 0.175864 8 Al 0.116366 Electronic spatial extent (au): = 3021.0927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0879 Y= 0.2991 Z= -0.4331 Tot= 0.5337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.3473 YY= -106.4649 ZZ= -105.4682 XY= 0.6271 XZ= 0.2998 YZ= -0.2868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4129 YY= -0.7048 ZZ= 0.2919 XY= 0.6271 XZ= 0.2998 YZ= -0.2868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.5182 YYY= -18.0225 ZZZ= -56.6927 XYY= 26.8789 XXY= -5.2205 XXZ= -18.4338 XZZ= 26.4728 YZZ= -5.8262 YYZ= -18.6947 XYZ= 0.2432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3036.1303 YYYY= -821.0689 ZZZZ= -692.2190 XXXY= -93.2836 XXXZ= 13.0424 YYYX= -96.5071 YYYZ= -17.8834 ZZZX= 12.8301 ZZZY= -19.1888 XXYY= -644.7360 XXZZ= -601.7208 YYZZ= -252.5518 XXYZ= -11.1000 YYXZ= 2.3028 ZZXY= -29.1977 N-N= 8.341622859638D+02 E-N=-7.255713461580D+03 KE= 2.332590972333D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4149. 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 17 -0.019442682 0.019030359 0.000337624 2 17 0.089431087 0.088125429 0.217243517 3 17 -0.088374855 -0.089744092 -0.217618788 4 17 -0.088294876 -0.089735596 0.217742775 5 35 0.078538360 0.077064822 -0.191225221 6 35 0.000516565 -0.001098224 0.000434903 7 13 0.192719408 0.177157900 -0.000163748 8 13 -0.165093007 -0.180800597 -0.026751062 ------------------------------------------------------------------- Cartesian Forces: Max 0.217742775 RMS 0.123835135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250473870 RMS 0.084393574 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 --- 0.00230 0.07620 0.07632 0.09080 0.09946 Eigenvalues --- 0.10109 0.13988 0.13990 0.13990 0.13991 Eigenvalues --- 0.15096 0.15715 0.16925 0.25000 0.30459 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-2.64640027D-01 EMin= 2.30000177D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.05537779 RMS(Int)= 0.00106894 Iteration 2 RMS(Cart)= 0.00132520 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00008269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72432 -0.01734 0.00000 -0.02533 -0.02533 4.69899 R2 4.72432 -0.01696 0.00000 -0.02481 -0.02480 4.69951 R3 3.32592 0.24988 0.00000 0.11699 0.11699 3.44291 R4 3.32592 0.25041 0.00000 0.11724 0.11724 3.44316 R5 3.32592 0.25047 0.00000 0.11727 0.11727 3.44319 R6 3.60938 0.21966 0.00000 0.20521 0.20521 3.81459 R7 4.72432 0.00026 0.00000 -0.00006 -0.00007 4.72425 R8 4.72432 0.00077 0.00000 0.00070 0.00069 4.72501 A1 1.57076 0.00630 0.00000 0.01109 0.01122 1.58198 A2 1.57076 -0.00118 0.00000 0.00034 0.00038 1.57115 A3 1.99112 -0.01174 0.00000 -0.01419 -0.01429 1.97683 A4 1.99090 -0.01203 0.00000 -0.01449 -0.01459 1.97631 A5 1.57083 -0.00247 0.00000 -0.00558 -0.00567 1.56516 A6 1.91133 0.03567 0.00000 0.04448 0.04452 1.95585 A7 1.99107 -0.00945 0.00000 -0.01117 -0.01129 1.97977 A8 1.99134 -0.00971 0.00000 -0.01144 -0.01156 1.97978 A9 1.99135 -0.01216 0.00000 -0.01473 -0.01483 1.97652 A10 1.99086 -0.01143 0.00000 -0.01374 -0.01383 1.97703 A11 1.57083 -0.00266 0.00000 -0.00585 -0.00594 1.56489 A12 1.91148 0.03525 0.00000 0.04398 0.04402 1.95550 A13 1.99112 -0.00983 0.00000 -0.01166 -0.01179 1.97934 A14 1.99089 -0.00881 0.00000 -0.01029 -0.01040 1.98049 D1 2.03440 -0.01469 0.00000 -0.01882 -0.01870 2.01571 D2 -2.03409 0.01449 0.00000 0.01843 0.01831 -2.01577 D3 0.00028 -0.00028 0.00000 -0.00037 -0.00037 -0.00008 D4 2.03395 -0.01475 0.00000 -0.01888 -0.01875 2.01520 D5 -2.03415 0.01400 0.00000 0.01786 0.01774 -2.01640 D6 -0.00028 0.00028 0.00000 0.00037 0.00037 0.00008 D7 -0.00028 0.00028 0.00000 0.00037 0.00037 0.00008 D8 -2.03445 0.01675 0.00000 0.02151 0.02142 -2.01303 D9 2.03369 -0.01657 0.00000 -0.02117 -0.02107 2.01262 D10 0.00028 -0.00028 0.00000 -0.00037 -0.00037 -0.00008 D11 -2.03415 0.01684 0.00000 0.02162 0.02152 -2.01263 D12 2.03412 -0.01635 0.00000 -0.02094 -0.02085 2.01327 Item Value Threshold Converged? Maximum Force 0.250474 0.000450 NO RMS Force 0.084394 0.000300 NO Maximum Displacement 0.195731 0.001800 NO RMS Displacement 0.056224 0.001200 NO Predicted change in Energy=-1.156316D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.016400 -0.095890 0.004919 2 17 0 0.719249 3.104263 1.520910 3 17 0 -3.216730 -0.832605 -1.510705 4 17 0 -3.219471 -0.836370 1.511482 5 35 0 0.803025 3.186094 -1.663535 6 35 0 -2.502970 2.390059 0.005034 7 13 0 -2.502957 -0.109904 0.001930 8 13 0 -0.002606 2.390946 0.007815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.616681 0.000000 3 Cl 3.616902 6.338892 0.000000 4 Cl 3.616311 5.571552 3.022191 0.000000 5 Br 3.771818 3.186598 5.686100 6.514708 0.000000 6 Br 3.516101 3.631895 3.632145 3.632162 3.787796 7 Al 2.486598 4.797998 1.822041 1.822057 4.956501 8 Al 2.486875 1.821909 4.798727 4.798416 2.018592 6 7 8 6 Br 0.000000 7 Al 2.499965 0.000000 8 Al 2.500365 3.536388 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 17 0 -0.319306 -0.089192 1.950883 2 17 0 2.165695 2.036470 0.405985 3 17 0 -2.871650 -1.793771 0.037265 4 17 0 -3.337941 1.169190 0.407502 5 35 0 2.767978 -1.068542 0.017967 6 35 0 -0.386774 0.335504 -1.538823 7 13 0 -2.099258 -0.153221 0.215705 8 13 0 1.394048 0.397103 0.215232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6803176 0.2569842 0.2474640 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 820.1181869892 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998622 0.052126 0.000645 -0.006043 Ang= 6.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.26447793 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0088 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4127. 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 17 -0.018271590 0.018469098 0.000152805 2 17 0.060778988 0.058981264 0.150916098 3 17 -0.058830406 -0.060634669 -0.152581835 4 17 -0.059132338 -0.061032890 0.152427602 5 35 0.041754781 0.040182411 -0.107343904 6 35 0.000961274 -0.000859133 0.000177936 7 13 0.134184399 0.120454757 0.000115543 8 13 -0.101445109 -0.115560837 -0.043864245 ------------------------------------------------------------------- Cartesian Forces: Max 0.152581835 RMS 0.082781072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173869192 RMS 0.056318822 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-01 DEPred=-1.16D-01 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1563D-01 Trust test= 9.91D-01 RLast= 3.05D-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)= 0.08798950 RMS(Int)= 0.03696698 Iteration 2 RMS(Cart)= 0.03372891 RMS(Int)= 0.00146670 Iteration 3 RMS(Cart)= 0.00126280 RMS(Int)= 0.00049385 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00049385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69899 -0.01686 -0.05065 0.00000 -0.05060 4.64839 R2 4.69951 -0.01701 -0.04960 0.00000 -0.04955 4.64997 R3 3.44291 0.17251 0.23398 0.00000 0.23398 3.67689 R4 3.44316 0.17377 0.23448 0.00000 0.23448 3.67764 R5 3.44319 0.17387 0.23454 0.00000 0.23454 3.67773 R6 3.81459 0.12137 0.41042 0.00000 0.41042 4.22500 R7 4.72425 -0.00024 -0.00013 0.00000 -0.00019 4.72406 R8 4.72501 -0.00032 0.00138 0.00000 0.00132 4.72633 A1 1.58198 0.00523 0.02243 0.00000 0.02319 1.60517 A2 1.57115 -0.00191 0.00077 0.00000 0.00101 1.57216 A3 1.97683 -0.00826 -0.02858 0.00000 -0.02918 1.94765 A4 1.97631 -0.00839 -0.02917 0.00000 -0.02976 1.94655 A5 1.56516 -0.00168 -0.01133 0.00000 -0.01183 1.55333 A6 1.95585 0.02434 0.08904 0.00000 0.08926 2.04511 A7 1.97977 -0.00648 -0.02258 0.00000 -0.02330 1.95648 A8 1.97978 -0.00662 -0.02312 0.00000 -0.02383 1.95595 A9 1.97652 -0.00783 -0.02967 0.00000 -0.03030 1.94621 A10 1.97703 -0.00755 -0.02766 0.00000 -0.02821 1.94883 A11 1.56489 -0.00164 -0.01187 0.00000 -0.01237 1.55252 A12 1.95550 0.02220 0.08804 0.00000 0.08825 2.04374 A13 1.97934 -0.00602 -0.02357 0.00000 -0.02434 1.95500 A14 1.98049 -0.00565 -0.02081 0.00000 -0.02149 1.95900 D1 2.01571 -0.00973 -0.03739 0.00000 -0.03666 1.97904 D2 -2.01577 0.00967 0.03662 0.00000 0.03589 -1.97988 D3 -0.00008 -0.00012 -0.00073 0.00000 -0.00071 -0.00079 D4 2.01520 -0.00886 -0.03750 0.00000 -0.03673 1.97847 D5 -2.01640 0.00865 0.03548 0.00000 0.03478 -1.98162 D6 0.00008 0.00012 0.00073 0.00000 0.00071 0.00079 D7 0.00008 0.00012 0.00073 0.00000 0.00069 0.00078 D8 -2.01303 0.01136 0.04283 0.00000 0.04223 -1.97081 D9 2.01262 -0.01130 -0.04214 0.00000 -0.04155 1.97107 D10 -0.00008 -0.00012 -0.00073 0.00000 -0.00069 -0.00078 D11 -2.01263 0.01053 0.04304 0.00000 0.04241 -1.97022 D12 2.01327 -0.01039 -0.04170 0.00000 -0.04115 1.97212 Item Value Threshold Converged? Maximum Force 0.173869 0.000450 NO RMS Force 0.056319 0.000300 NO Maximum Displacement 0.400385 0.001800 NO RMS Displacement 0.114003 0.001200 NO Predicted change in Energy=-8.327697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.049537 -0.070408 0.015079 2 17 0 0.715949 3.085258 1.690626 3 17 0 -3.206430 -0.838061 -1.660088 4 17 0 -3.216691 -0.851156 1.661719 5 35 0 0.843166 3.207357 -1.875410 6 35 0 -2.508698 2.386784 0.016402 7 13 0 -2.508974 -0.113059 0.005842 8 13 0 -0.007645 2.389877 0.023679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.653992 0.000000 3 Cl 3.655332 6.481109 0.000000 4 Cl 3.654019 5.564337 3.321848 0.000000 5 Br 3.887751 3.570392 5.728089 6.742792 0.000000 6 Br 3.476387 3.699897 3.700956 3.700347 3.935389 7 Al 2.459824 4.844364 1.946123 1.946170 5.079480 8 Al 2.460656 1.945727 4.846327 4.846178 2.235775 6 7 8 6 Br 0.000000 7 Al 2.499865 0.000000 8 Al 2.501066 3.538595 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 17 0 -0.337686 0.034247 1.912280 2 17 0 2.026834 2.322119 0.322834 3 17 0 -2.775685 -2.025714 0.130658 4 17 0 -3.427695 1.222995 0.366132 5 35 0 2.882501 -1.135323 0.074589 6 35 0 -0.412392 0.269808 -1.555313 7 13 0 -2.107976 -0.199932 0.220543 8 13 0 1.360908 0.498475 0.193531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6094432 0.2531134 0.2333501 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 795.1607204910 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.025582 0.000504 -0.015106 Ang= 3.41 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37811167 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4103. 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 17 -0.015555329 0.016757916 -0.000180725 2 17 0.023045216 0.021578414 0.059885180 3 17 -0.021112234 -0.022493946 -0.061549965 4 17 -0.021515534 -0.022978888 0.061397088 5 35 0.002760377 0.002205017 -0.012819741 6 35 0.001415794 -0.000162236 -0.000237691 7 13 0.059029815 0.046475203 0.000132851 8 13 -0.028068104 -0.041381480 -0.046626997 ------------------------------------------------------------------- Cartesian Forces: Max 0.061549965 RMS 0.032342016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068776399 RMS 0.021025022 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 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.00271. Iteration 1 RMS(Cart)= 0.09069258 RMS(Int)= 0.03720900 Iteration 2 RMS(Cart)= 0.03380486 RMS(Int)= 0.00170749 Iteration 3 RMS(Cart)= 0.00144138 RMS(Int)= 0.00065449 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00065449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64839 -0.01567 -0.05073 0.00000 -0.05065 4.59774 R2 4.64997 -0.01672 -0.04968 0.00000 -0.04960 4.60037 R3 3.67689 0.06759 0.23462 0.00000 0.23462 3.91151 R4 3.67764 0.06864 0.23512 0.00000 0.23512 3.91276 R5 3.67773 0.06878 0.23518 0.00000 0.23518 3.91290 R6 4.22500 0.01274 0.41153 0.00000 0.41153 4.63653 R7 4.72406 -0.00104 -0.00019 0.00000 -0.00027 4.72379 R8 4.72633 -0.00215 0.00133 0.00000 0.00125 4.72758 A1 1.60517 0.00245 0.02326 0.00000 0.02424 1.62942 A2 1.57216 -0.00393 0.00101 0.00000 0.00126 1.57341 A3 1.94765 -0.00373 -0.02926 0.00000 -0.03006 1.91759 A4 1.94655 -0.00365 -0.02984 0.00000 -0.03063 1.91592 A5 1.55333 0.00051 -0.01187 0.00000 -0.01248 1.54085 A6 2.04511 0.00958 0.08951 0.00000 0.08977 2.13488 A7 1.95648 -0.00284 -0.02336 0.00000 -0.02430 1.93217 A8 1.95595 -0.00277 -0.02390 0.00000 -0.02484 1.93111 A9 1.94621 -0.00272 -0.03038 0.00000 -0.03122 1.91499 A10 1.94883 -0.00333 -0.02828 0.00000 -0.02902 1.91980 A11 1.55252 0.00096 -0.01240 0.00000 -0.01301 1.53951 A12 2.04374 0.00721 0.08849 0.00000 0.08873 2.13248 A13 1.95500 -0.00171 -0.02440 0.00000 -0.02541 1.92959 A14 1.95900 -0.00247 -0.02155 0.00000 -0.02245 1.93654 D1 1.97904 -0.00328 -0.03676 0.00000 -0.03578 1.94327 D2 -1.97988 0.00349 0.03599 0.00000 0.03500 -1.94488 D3 -0.00079 0.00015 -0.00071 0.00000 -0.00068 -0.00147 D4 1.97847 -0.00201 -0.03683 0.00000 -0.03580 1.94267 D5 -1.98162 0.00264 0.03488 0.00000 0.03394 -1.94768 D6 0.00079 -0.00015 0.00071 0.00000 0.00068 0.00147 D7 0.00078 -0.00015 0.00070 0.00000 0.00065 0.00143 D8 -1.97081 0.00413 0.04234 0.00000 0.04152 -1.92929 D9 1.97107 -0.00433 -0.04166 0.00000 -0.04085 1.93022 D10 -0.00078 0.00015 -0.00070 0.00000 -0.00065 -0.00142 D11 -1.97022 0.00296 0.04253 0.00000 0.04168 -1.92854 D12 1.97212 -0.00344 -0.04126 0.00000 -0.04050 1.93162 Item Value Threshold Converged? Maximum Force 0.068776 0.000450 NO RMS Force 0.021025 0.000300 NO Maximum Displacement 0.410477 0.001800 NO RMS Displacement 0.116514 0.001200 NO Predicted change in Energy=-4.254811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083007 -0.043323 0.025510 2 17 0 0.703738 3.056714 1.864590 3 17 0 -3.185759 -0.833707 -1.812813 4 17 0 -3.205492 -0.858886 1.814569 5 35 0 0.873458 3.217044 -2.092625 6 35 0 -2.514291 2.384189 0.028365 7 13 0 -2.514907 -0.115462 0.009610 8 13 0 -0.012601 2.390022 0.040642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.689365 0.000000 3 Cl 3.692047 6.617164 0.000000 4 Cl 3.689958 5.533218 3.627523 0.000000 5 Br 4.003912 3.964097 5.741439 6.965429 0.000000 6 Br 3.435690 3.765598 3.767712 3.766406 4.082780 7 Al 2.433021 4.885011 2.070541 2.070619 5.196730 8 Al 2.434410 2.069881 4.888420 4.888432 2.453547 6 7 8 6 Br 0.000000 7 Al 2.499722 0.000000 8 Al 2.501727 3.541179 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 17 0 -0.356943 0.082958 1.868962 2 17 0 1.829271 2.609297 0.303877 3 17 0 -2.624285 -2.282971 0.168152 4 17 0 -3.527559 1.224726 0.365850 5 35 0 3.007777 -1.169901 0.096868 6 35 0 -0.440664 0.253944 -1.561448 7 13 0 -2.110322 -0.277935 0.221233 8 13 0 1.318230 0.607191 0.182152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5471872 0.2502483 0.2205912 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 773.7029089380 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= 686 LenP2D= 4061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.007897 0.000112 -0.020573 Ang= 2.53 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39981905 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4061. 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 17 -0.012288647 0.014166554 -0.000468669 2 17 0.002625154 0.002314144 0.004832068 3 17 -0.001710026 -0.001959084 -0.005639596 4 17 -0.001811748 -0.002057821 0.005825885 5 35 -0.011938753 -0.011196056 0.028435635 6 35 0.001189632 0.000775501 -0.000544939 7 13 0.019728826 0.007136397 -0.000168685 8 13 0.004205561 -0.009179635 -0.032271699 ------------------------------------------------------------------- Cartesian Forces: Max 0.032271699 RMS 0.011419875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032810872 RMS 0.007135471 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. Eigenvalues --- 0.00230 0.07627 0.07629 0.09956 0.10106 Eigenvalues --- 0.10577 0.13060 0.13086 0.13091 0.13095 Eigenvalues --- 0.15115 0.17148 0.17724 0.18408 0.25148 Eigenvalues --- 0.51051 0.87115 0.87115 RFO step: Lambda=-8.00941681D-03 EMin= 2.30004473D-03 Quartic linear search produced a step of -0.15885. Iteration 1 RMS(Cart)= 0.05148053 RMS(Int)= 0.00023838 Iteration 2 RMS(Cart)= 0.00025287 RMS(Int)= 0.00005897 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59774 -0.01409 0.00805 -0.13331 -0.12529 4.47246 R2 4.60037 -0.01573 0.00788 -0.14754 -0.13962 4.46075 R3 3.91151 0.00591 -0.03727 0.01941 -0.01786 3.89365 R4 3.91276 0.00620 -0.03735 0.01988 -0.01747 3.89528 R5 3.91290 0.00642 -0.03736 0.02011 -0.01725 3.89566 R6 4.63653 -0.03281 -0.06537 -0.08540 -0.15077 4.48576 R7 4.72379 -0.00159 0.00004 -0.02849 -0.02850 4.69529 R8 4.72758 -0.00335 -0.00020 -0.04793 -0.04810 4.67948 A1 1.62942 -0.00091 -0.00385 0.00983 0.00599 1.63541 A2 1.57341 -0.00631 -0.00020 -0.03572 -0.03598 1.53743 A3 1.91759 -0.00112 0.00478 -0.00519 -0.00035 1.91724 A4 1.91592 -0.00086 0.00487 -0.00579 -0.00084 1.91508 A5 1.54085 0.00326 0.00198 0.00946 0.01136 1.55220 A6 2.13488 0.00086 -0.01426 0.00815 -0.00614 2.12873 A7 1.93217 -0.00088 0.00386 -0.00303 0.00090 1.93307 A8 1.93111 -0.00063 0.00395 -0.00377 0.00028 1.93139 A9 1.91499 0.00007 0.00496 0.00107 0.00593 1.92092 A10 1.91980 -0.00140 0.00461 -0.00815 -0.00351 1.91629 A11 1.53951 0.00396 0.00207 0.01643 0.01864 1.55815 A12 2.13248 -0.00049 -0.01410 -0.00119 -0.01531 2.11716 A13 1.92959 0.00042 0.00404 0.00382 0.00781 1.93740 A14 1.93654 -0.00128 0.00357 -0.00698 -0.00339 1.93316 D1 1.94327 0.00051 0.00568 0.00042 0.00603 1.94930 D2 -1.94488 -0.00011 -0.00556 0.00178 -0.00367 -1.94855 D3 -0.00147 0.00035 0.00011 0.00067 0.00081 -0.00066 D4 1.94267 0.00158 0.00569 0.00965 0.01536 1.95802 D5 -1.94768 -0.00032 -0.00539 0.00149 -0.00386 -1.95154 D6 0.00147 -0.00035 -0.00011 -0.00066 -0.00081 0.00066 D7 0.00143 -0.00034 -0.00010 -0.00068 -0.00080 0.00063 D8 -1.92929 -0.00032 -0.00660 0.00151 -0.00502 -1.93430 D9 1.93022 -0.00006 0.00649 -0.00361 0.00280 1.93302 D10 -0.00142 0.00034 0.00010 0.00067 0.00080 -0.00063 D11 -1.92854 -0.00131 -0.00662 -0.00726 -0.01395 -1.94249 D12 1.93162 0.00027 0.00643 -0.00234 0.00405 1.93567 Item Value Threshold Converged? Maximum Force 0.032811 0.000450 NO RMS Force 0.007135 0.000300 NO Maximum Displacement 0.129679 0.001800 NO RMS Displacement 0.051549 0.001200 NO Predicted change in Energy=-4.573351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114185 -0.003166 0.018518 2 17 0 0.698117 3.028760 1.835580 3 17 0 -3.143567 -0.812834 -1.806484 4 17 0 -3.160865 -0.835809 1.798706 5 35 0 0.823074 3.148421 -2.028714 6 35 0 -2.518918 2.399625 0.021764 7 13 0 -2.479459 -0.084639 0.003939 8 13 0 -0.043056 2.356234 0.034539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.626861 0.000000 3 Cl 3.628133 6.540719 0.000000 4 Cl 3.625551 5.461500 3.605305 0.000000 5 Br 3.873256 3.868165 5.610274 6.811388 0.000000 6 Br 3.399434 3.746339 3.748676 3.746685 3.991750 7 Al 2.366722 4.810941 2.061295 2.061494 5.048870 8 Al 2.360526 2.060431 4.800576 4.798141 2.373764 6 7 8 6 Br 0.000000 7 Al 2.484642 0.000000 8 Al 2.476275 3.448893 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 17 0 -0.336716 0.072680 1.818825 2 17 0 1.848399 2.551624 0.324093 3 17 0 -2.593719 -2.247087 0.179323 4 17 0 -3.454724 1.247568 0.389741 5 35 0 2.910028 -1.161543 0.104922 6 35 0 -0.422496 0.255324 -1.574615 7 13 0 -2.055815 -0.257762 0.226067 8 13 0 1.291301 0.572864 0.184364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5585670 0.2603096 0.2299540 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 785.5514377078 Hartrees. Warning! Br atom 6 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= 686 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001035 -0.000050 0.004711 Ang= -0.55 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40693675 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4092. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.005982212 0.006645821 -0.000199146 2 17 0.003917428 0.003600710 0.009199059 3 17 -0.003203450 -0.003426471 -0.009334256 4 17 -0.003332688 -0.003570272 0.009413319 5 35 -0.007633442 -0.006978315 0.017795733 6 35 -0.002071877 0.002305945 -0.000190269 7 13 0.015632635 0.007780350 -0.000075923 8 13 0.002673606 -0.006357768 -0.026608517 ------------------------------------------------------------------- Cartesian Forces: Max 0.026608517 RMS 0.008917037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020582590 RMS 0.005207066 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 3 4 5 DE= -7.12D-03 DEPred=-4.57D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6319D-01 Trust test= 1.56D+00 RLast= 2.54D-01 DXMaxT set to 7.63D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06101 0.07667 0.08177 0.10009 Eigenvalues --- 0.10359 0.12884 0.13249 0.13271 0.13343 Eigenvalues --- 0.13373 0.16942 0.17272 0.17645 0.24141 Eigenvalues --- 0.43171 0.87115 0.87119 RFO step: Lambda=-2.24804942D-03 EMin= 2.30006971D-03 Quartic linear search produced a step of 0.84784. Iteration 1 RMS(Cart)= 0.05444329 RMS(Int)= 0.00048585 Iteration 2 RMS(Cart)= 0.00052797 RMS(Int)= 0.00011658 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47246 -0.00737 -0.10622 -0.02582 -0.13215 4.34030 R2 4.46075 -0.00796 -0.11838 -0.02534 -0.14372 4.31702 R3 3.89365 0.01063 -0.01514 0.03846 0.02332 3.91697 R4 3.89528 0.01044 -0.01481 0.03780 0.02299 3.91827 R5 3.89566 0.01060 -0.01462 0.03800 0.02338 3.91903 R6 4.48576 -0.02058 -0.12783 -0.02379 -0.15161 4.33415 R7 4.69529 0.00053 -0.02416 0.03089 0.00673 4.70202 R8 4.67948 0.00034 -0.04078 0.04476 0.00409 4.68357 A1 1.63541 -0.00122 0.00508 0.00030 0.00515 1.64055 A2 1.53743 -0.00461 -0.03051 -0.02641 -0.05662 1.48081 A3 1.91724 -0.00072 -0.00030 -0.00299 -0.00325 1.91399 A4 1.91508 -0.00062 -0.00071 -0.00283 -0.00352 1.91155 A5 1.55220 0.00282 0.00963 0.01460 0.02404 1.57625 A6 2.12873 0.00072 -0.00521 0.00679 0.00152 2.13026 A7 1.93307 -0.00088 0.00076 -0.00689 -0.00620 1.92687 A8 1.93139 -0.00078 0.00024 -0.00673 -0.00643 1.92496 A9 1.92092 -0.00026 0.00503 -0.00300 0.00176 1.92268 A10 1.91629 -0.00087 -0.00298 -0.00377 -0.00674 1.90955 A11 1.55815 0.00301 0.01580 0.01152 0.02742 1.58556 A12 2.11716 0.00008 -0.01298 0.00661 -0.00643 2.11073 A13 1.93740 -0.00030 0.00662 -0.00569 0.00073 1.93813 A14 1.93316 -0.00089 -0.00287 -0.00468 -0.00763 1.92553 D1 1.94930 0.00018 0.00511 0.00166 0.00681 1.95611 D2 -1.94855 -0.00002 -0.00311 0.00587 0.00285 -1.94570 D3 -0.00066 0.00014 0.00069 0.00384 0.00466 0.00400 D4 1.95802 0.00068 0.01302 -0.00588 0.00725 1.96528 D5 -1.95154 -0.00022 -0.00327 -0.00276 -0.00607 -1.95761 D6 0.00066 -0.00014 -0.00068 -0.00386 -0.00468 -0.00402 D7 0.00063 -0.00013 -0.00068 -0.00367 -0.00432 -0.00369 D8 -1.93430 -0.00038 -0.00425 -0.00541 -0.00958 -1.94388 D9 1.93302 0.00022 0.00237 -0.00176 0.00057 1.93359 D10 -0.00063 0.00013 0.00068 0.00368 0.00434 0.00371 D11 -1.94249 -0.00077 -0.01182 0.00300 -0.00903 -1.95151 D12 1.93567 0.00028 0.00343 0.00362 0.00699 1.94266 Item Value Threshold Converged? Maximum Force 0.020583 0.000450 NO RMS Force 0.005207 0.000300 NO Maximum Displacement 0.142435 0.001800 NO RMS Displacement 0.054553 0.001200 NO Predicted change in Energy=-3.767036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142311 0.036059 0.003906 2 17 0 0.693874 2.994454 1.828195 3 17 0 -3.101498 -0.796948 -1.820595 4 17 0 -3.107140 -0.810176 1.807669 5 35 0 0.773574 3.073048 -1.970755 6 35 0 -2.546873 2.433296 0.008426 7 13 0 -2.437384 -0.052473 -0.002918 8 13 0 -0.071103 2.319332 0.023920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.574820 0.000000 3 Cl 3.574841 6.487931 0.000000 4 Cl 3.572097 5.378041 3.628293 0.000000 5 Br 3.736500 3.800599 5.478649 6.664521 0.000000 6 Br 3.395391 3.758843 3.753318 3.751171 3.918137 7 Al 2.296789 4.737247 2.073461 2.073864 4.894028 8 Al 2.284471 2.072773 4.721942 4.710955 2.293533 6 7 8 6 Br 0.000000 7 Al 2.488204 0.000000 8 Al 2.478440 3.350442 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 17 0 -0.310089 0.058337 1.774197 2 17 0 1.856760 2.517700 0.347440 3 17 0 -2.557725 -2.234624 0.202589 4 17 0 -3.379240 1.292366 0.426103 5 35 0 2.812556 -1.153613 0.118388 6 35 0 -0.409367 0.249458 -1.614357 7 13 0 -1.993822 -0.239681 0.240747 8 13 0 1.264853 0.537464 0.190277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5587370 0.2701496 0.2391484 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 794.2943430970 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4122. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000109 -0.000575 0.004261 Ang= 0.49 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41055323 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4122. 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 17 0.001688651 -0.003215332 0.000276530 2 17 0.002295334 0.002302704 0.006519825 3 17 -0.002222324 -0.002289864 -0.005737728 4 17 -0.002282777 -0.002344422 0.005737700 5 35 -0.001379194 -0.001014552 0.003199035 6 35 -0.001258073 0.000308661 0.000305723 7 13 0.003479402 0.005119393 0.000007253 8 13 -0.000321019 0.001133411 -0.010308338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010308338 RMS 0.003616966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271719 RMS 0.002225461 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 4 5 6 DE= -3.62D-03 DEPred=-3.77D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.2835D+00 7.8260D-01 Trust test= 9.60D-01 RLast= 2.61D-01 DXMaxT set to 7.83D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07676 0.07996 0.08295 0.10065 Eigenvalues --- 0.10190 0.13012 0.13557 0.13608 0.13710 Eigenvalues --- 0.13845 0.16706 0.17128 0.17512 0.23694 Eigenvalues --- 0.39816 0.87115 0.87127 RFO step: Lambda=-4.50009678D-04 EMin= 2.30031940D-03 Quartic linear search produced a step of 0.07155. Iteration 1 RMS(Cart)= 0.00729843 RMS(Int)= 0.00001860 Iteration 2 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34030 0.00141 -0.00946 0.00623 -0.00323 4.33707 R2 4.31702 0.00274 -0.01028 0.01838 0.00809 4.32512 R3 3.91697 0.00727 0.00167 0.01692 0.01859 3.93556 R4 3.91827 0.00656 0.00165 0.01612 0.01777 3.93604 R5 3.91903 0.00660 0.00167 0.01619 0.01786 3.93690 R6 4.33415 -0.00362 -0.01085 -0.00384 -0.01469 4.31946 R7 4.70202 -0.00001 0.00048 -0.00095 -0.00046 4.70157 R8 4.68357 0.00087 0.00029 0.00741 0.00771 4.69128 A1 1.64055 -0.00122 0.00037 -0.00640 -0.00606 1.63450 A2 1.48081 -0.00034 -0.00405 -0.00152 -0.00555 1.47526 A3 1.91399 0.00011 -0.00023 -0.00015 -0.00037 1.91362 A4 1.91155 -0.00003 -0.00025 0.00009 -0.00016 1.91139 A5 1.57625 0.00102 0.00172 0.00625 0.00797 1.58421 A6 2.13026 -0.00007 0.00011 0.00085 0.00095 2.13121 A7 1.92687 -0.00026 -0.00044 -0.00274 -0.00320 1.92368 A8 1.92496 -0.00046 -0.00046 -0.00280 -0.00326 1.92170 A9 1.92268 -0.00027 0.00013 -0.00191 -0.00178 1.92090 A10 1.90955 0.00045 -0.00048 0.00302 0.00254 1.91209 A11 1.58556 0.00054 0.00196 0.00170 0.00365 1.58921 A12 2.11073 0.00027 -0.00046 0.00339 0.00291 2.11365 A13 1.93813 -0.00087 0.00005 -0.00600 -0.00595 1.93218 A14 1.92553 -0.00004 -0.00055 -0.00063 -0.00118 1.92435 D1 1.95611 -0.00008 0.00049 -0.00528 -0.00479 1.95132 D2 -1.94570 -0.00011 0.00020 -0.00415 -0.00394 -1.94965 D3 0.00400 -0.00021 0.00033 -0.00473 -0.00440 -0.00040 D4 1.96528 -0.00056 0.00052 -0.00135 -0.00083 1.96444 D5 -1.95761 -0.00002 -0.00043 0.00430 0.00386 -1.95375 D6 -0.00402 0.00021 -0.00033 0.00476 0.00441 0.00040 D7 -0.00369 0.00019 -0.00031 0.00436 0.00406 0.00037 D8 -1.94388 -0.00030 -0.00069 0.00243 0.00176 -1.94212 D9 1.93359 0.00049 0.00004 0.00653 0.00656 1.94015 D10 0.00371 -0.00019 0.00031 -0.00439 -0.00408 -0.00037 D11 -1.95151 0.00002 -0.00065 -0.00201 -0.00265 -1.95416 D12 1.94266 0.00050 0.00050 -0.00055 -0.00006 1.94260 Item Value Threshold Converged? Maximum Force 0.007272 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.020031 0.001800 NO RMS Displacement 0.007308 0.001200 NO Predicted change in Energy=-2.438889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137743 0.028672 0.006432 2 17 0 0.693821 2.998376 1.832581 3 17 0 -3.099076 -0.791759 -1.831195 4 17 0 -3.109451 -0.809115 1.814494 5 35 0 0.764921 3.068177 -1.971393 6 35 0 -2.549756 2.435480 0.010909 7 13 0 -2.431466 -0.049629 -0.003120 8 13 0 -0.070110 2.316390 0.019142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.584056 0.000000 3 Cl 3.580429 6.494186 0.000000 4 Cl 3.577992 5.381653 3.645745 0.000000 5 Br 3.737002 3.805279 5.463446 6.661613 0.000000 6 Br 3.407425 3.762464 3.756351 3.754141 3.913683 7 Al 2.295078 4.735773 2.082863 2.083316 4.879723 8 Al 2.288752 2.082608 4.717942 4.714834 2.285758 6 7 8 6 Br 0.000000 7 Al 2.487961 0.000000 8 Al 2.482517 3.342834 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 17 0 -0.311481 0.059275 1.783530 2 17 0 1.858599 2.523296 0.346587 3 17 0 -2.548058 -2.244746 0.199646 4 17 0 -3.381000 1.297444 0.424482 5 35 0 2.805016 -1.155250 0.116930 6 35 0 -0.408969 0.252076 -1.617039 7 13 0 -1.986354 -0.239523 0.243106 8 13 0 1.265687 0.532715 0.193945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5556226 0.2706373 0.2393580 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.0203241161 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 694 LenP2D= 4119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000045 -0.000039 Ang= -0.03 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41091792 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4119. 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 17 0.001349043 -0.002240478 0.000268171 2 17 0.001127782 0.001111716 0.003501257 3 17 -0.001156924 -0.001212116 -0.002810515 4 17 -0.001205356 -0.001247738 0.002776025 5 35 -0.000666450 -0.000530036 0.001773447 6 35 -0.000421803 -0.000253952 0.000270129 7 13 0.001092078 0.002863887 0.000073735 8 13 -0.000118370 0.001508717 -0.005852249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852249 RMS 0.001970887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825568 RMS 0.001188602 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 4 5 6 7 DE= -3.65D-04 DEPred=-2.44D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.3162D+00 1.2484D-01 Trust test= 1.50D+00 RLast= 4.16D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07635 0.08107 0.09105 0.09357 Eigenvalues --- 0.10068 0.12490 0.13659 0.13696 0.13753 Eigenvalues --- 0.13834 0.15609 0.17006 0.17457 0.19384 Eigenvalues --- 0.28267 0.87090 0.87115 RFO step: Lambda=-5.88345743D-05 EMin= 2.30190962D-03 Quartic linear search produced a step of 1.07477. Iteration 1 RMS(Cart)= 0.00867358 RMS(Int)= 0.00003693 Iteration 2 RMS(Cart)= 0.00005009 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33707 0.00131 -0.00347 0.01226 0.00879 4.34586 R2 4.32512 0.00209 0.00870 0.01522 0.02392 4.34903 R3 3.93556 0.00383 0.01998 -0.00001 0.01997 3.95553 R4 3.93604 0.00327 0.01910 -0.00049 0.01861 3.95465 R5 3.93690 0.00327 0.01920 -0.00054 0.01866 3.95556 R6 4.31946 -0.00196 -0.01579 -0.00039 -0.01618 4.30327 R7 4.70157 -0.00025 -0.00049 -0.00618 -0.00667 4.69490 R8 4.69128 0.00037 0.00828 -0.00089 0.00738 4.69866 A1 1.63450 -0.00055 -0.00651 -0.00160 -0.00811 1.62638 A2 1.47526 0.00022 -0.00596 0.00577 -0.00023 1.47503 A3 1.91362 0.00017 -0.00040 0.00040 0.00002 1.91364 A4 1.91139 0.00004 -0.00017 0.00103 0.00084 1.91224 A5 1.58421 0.00032 0.00856 -0.00113 0.00743 1.59164 A6 2.13121 -0.00026 0.00102 -0.00241 -0.00141 2.12980 A7 1.92368 0.00003 -0.00343 0.00099 -0.00246 1.92122 A8 1.92170 -0.00013 -0.00351 0.00155 -0.00197 1.91973 A9 1.92090 -0.00032 -0.00192 -0.00329 -0.00521 1.91569 A10 1.91209 0.00040 0.00273 0.00263 0.00536 1.91745 A11 1.58921 0.00000 0.00392 -0.00303 0.00086 1.59007 A12 2.11365 0.00019 0.00313 0.00129 0.00442 2.11807 A13 1.93218 -0.00055 -0.00639 -0.00240 -0.00879 1.92339 A14 1.92435 0.00023 -0.00127 0.00365 0.00235 1.92670 D1 1.95132 -0.00001 -0.00514 -0.00228 -0.00742 1.94390 D2 -1.94965 -0.00018 -0.00424 -0.00435 -0.00859 -1.95824 D3 -0.00040 -0.00019 -0.00472 -0.00297 -0.00769 -0.00809 D4 1.96444 -0.00046 -0.00090 -0.00140 -0.00231 1.96213 D5 -1.95375 -0.00013 0.00415 -0.00019 0.00393 -1.94982 D6 0.00040 0.00019 0.00474 0.00297 0.00768 0.00808 D7 0.00037 0.00018 0.00436 0.00274 0.00714 0.00751 D8 -1.94212 -0.00014 0.00189 0.00261 0.00454 -1.93759 D9 1.94015 0.00033 0.00705 0.00364 0.01069 1.95084 D10 -0.00037 -0.00018 -0.00439 -0.00275 -0.00713 -0.00750 D11 -1.95416 0.00026 -0.00285 0.00248 -0.00037 -1.95453 D12 1.94260 0.00029 -0.00006 -0.00054 -0.00062 1.94198 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.021775 0.001800 NO RMS Displacement 0.008682 0.001200 NO Predicted change in Energy=-1.571377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129147 0.017150 0.011642 2 17 0 0.693450 3.005428 1.836133 3 17 0 -3.099926 -0.786571 -1.841039 4 17 0 -3.118403 -0.811504 1.820407 5 35 0 0.759068 3.068440 -1.974294 6 35 0 -2.549847 2.433662 0.016127 7 13 0 -2.427921 -0.047709 -0.002037 8 13 0 -0.066134 2.317697 0.010911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.596560 0.000000 3 Cl 3.592203 6.503118 0.000000 4 Cl 3.590814 5.394390 3.661577 0.000000 5 Br 3.747432 3.811513 5.456253 6.669970 0.000000 6 Br 3.420429 3.762753 3.757865 3.756300 3.913264 7 Al 2.299729 4.737455 2.092710 2.093191 4.874124 8 Al 2.301410 2.093174 4.719119 4.731016 2.277195 6 7 8 6 Br 0.000000 7 Al 2.484431 0.000000 8 Al 2.486423 3.342656 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 17 0 -0.314162 0.061705 1.798358 2 17 0 1.860606 2.529435 0.343734 3 17 0 -2.540080 -2.256150 0.193130 4 17 0 -3.390792 1.297998 0.420000 5 35 0 2.803598 -1.156395 0.113410 6 35 0 -0.410188 0.256864 -1.615149 7 13 0 -1.981813 -0.239914 0.243778 8 13 0 1.271500 0.526283 0.196381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530593 0.2703999 0.2389341 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9333517489 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000505 0.000024 -0.000367 Ang= -0.07 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41108780 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 17 0.000063161 -0.000089799 0.000124813 2 17 -0.000000040 -0.000063173 0.000338650 3 17 -0.000038107 -0.000115457 0.000077209 4 17 -0.000042810 -0.000106579 -0.000154169 5 35 0.000022503 -0.000060402 0.000226435 6 35 0.000268860 -0.000371972 0.000117059 7 13 -0.000313456 0.000271538 0.000154299 8 13 0.000039889 0.000535844 -0.000884296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884296 RMS 0.000270053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372241 RMS 0.000200444 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 4 5 6 7 8 DE= -1.70D-04 DEPred=-1.57D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 1.3162D+00 1.6158D-01 Trust test= 1.08D+00 RLast= 5.39D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07472 0.07918 0.08132 0.08618 Eigenvalues --- 0.10083 0.12599 0.13754 0.13766 0.13779 Eigenvalues --- 0.13971 0.15191 0.16963 0.17367 0.21234 Eigenvalues --- 0.27364 0.87070 0.87116 RFO step: Lambda=-9.57704800D-06 EMin= 2.30420840D-03 Quartic linear search produced a step of 0.06015. Iteration 1 RMS(Cart)= 0.00842664 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34586 0.00021 0.00053 0.00197 0.00250 4.34836 R2 4.34903 0.00022 0.00144 0.00221 0.00365 4.35269 R3 3.95553 0.00027 0.00120 -0.00013 0.00108 3.95660 R4 3.95465 -0.00002 0.00112 -0.00045 0.00067 3.95532 R5 3.95556 -0.00008 0.00112 -0.00052 0.00060 3.95616 R6 4.30327 -0.00021 -0.00097 -0.00035 -0.00133 4.30195 R7 4.69490 -0.00019 -0.00040 -0.00237 -0.00277 4.69212 R8 4.69866 -0.00009 0.00044 -0.00096 -0.00052 4.69814 A1 1.62638 0.00027 -0.00049 0.00076 0.00026 1.62665 A2 1.47503 0.00037 -0.00001 0.00217 0.00215 1.47718 A3 1.91364 0.00011 0.00000 -0.00004 -0.00004 1.91360 A4 1.91224 0.00006 0.00005 0.00046 0.00052 1.91275 A5 1.59164 -0.00031 0.00045 -0.00123 -0.00079 1.59085 A6 2.12980 -0.00029 -0.00008 -0.00153 -0.00162 2.12818 A7 1.92122 0.00024 -0.00015 0.00096 0.00081 1.92203 A8 1.91973 0.00020 -0.00012 0.00150 0.00138 1.92111 A9 1.91569 -0.00025 -0.00031 -0.00214 -0.00245 1.91323 A10 1.91745 0.00016 0.00032 0.00109 0.00141 1.91886 A11 1.59007 -0.00033 0.00005 -0.00161 -0.00157 1.58850 A12 2.11807 0.00010 0.00027 0.00078 0.00105 2.11911 A13 1.92339 -0.00012 -0.00053 -0.00111 -0.00165 1.92175 A14 1.92670 0.00033 0.00014 0.00233 0.00247 1.92917 D1 1.94390 0.00007 -0.00045 0.00708 0.00664 1.95054 D2 -1.95824 -0.00019 -0.00052 0.00533 0.00482 -1.95342 D3 -0.00809 -0.00009 -0.00046 0.00654 0.00608 -0.00201 D4 1.96213 -0.00022 -0.00014 -0.00873 -0.00886 1.95327 D5 -1.94982 -0.00017 0.00024 -0.00858 -0.00835 -1.95816 D6 0.00808 0.00009 0.00046 -0.00654 -0.00607 0.00201 D7 0.00751 0.00008 0.00043 -0.00607 -0.00564 0.00187 D8 -1.93759 0.00005 0.00027 -0.00569 -0.00542 -1.94300 D9 1.95084 0.00006 0.00064 -0.00581 -0.00517 1.94567 D10 -0.00750 -0.00008 -0.00043 0.00606 0.00564 -0.00186 D11 -1.95453 0.00035 -0.00002 0.00921 0.00918 -1.94535 D12 1.94198 0.00002 -0.00004 0.00697 0.00694 1.94892 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000200 0.000300 YES Maximum Displacement 0.017323 0.001800 NO RMS Displacement 0.008424 0.001200 NO Predicted change in Energy=-5.352824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128885 0.017269 0.003057 2 17 0 0.686468 2.998373 1.840464 3 17 0 -3.108126 -0.794068 -1.835256 4 17 0 -3.113559 -0.807210 1.825237 5 35 0 0.768214 3.077607 -1.970334 6 35 0 -2.548773 2.432474 0.008309 7 13 0 -2.429017 -0.047580 -0.001547 8 13 0 -0.065181 2.319725 0.007920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595532 0.000000 3 Cl 3.593541 6.503266 0.000000 4 Cl 3.592824 5.378002 3.660521 0.000000 5 Br 3.750297 3.812499 5.480340 6.675801 0.000000 6 Br 3.418933 3.760827 3.757949 3.757095 3.915818 7 Al 2.301051 4.730442 2.093065 2.093508 4.885203 8 Al 2.303342 2.093743 4.727845 4.730008 2.276493 6 7 8 6 Br 0.000000 7 Al 2.482963 0.000000 8 Al 2.486150 3.345436 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 17 0 -0.313612 0.057937 1.797587 2 17 0 1.848677 2.532176 0.337964 3 17 0 -2.553814 -2.252281 0.198235 4 17 0 -3.386957 1.305460 0.416783 5 35 0 2.813800 -1.149485 0.116469 6 35 0 -0.409689 0.245238 -1.614859 7 13 0 -1.984087 -0.238747 0.243134 8 13 0 1.272789 0.524337 0.194095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540004 0.2697532 0.2385349 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8026670284 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001510 0.000071 -0.000294 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109573 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 17 -0.000092237 0.000116421 0.000080921 2 17 -0.000024447 -0.000049207 0.000155635 3 17 0.000005755 -0.000042948 0.000141457 4 17 0.000005206 -0.000024314 -0.000221100 5 35 0.000020317 -0.000032827 0.000125066 6 35 0.000134991 -0.000145565 0.000082295 7 13 -0.000116739 0.000022869 0.000118755 8 13 0.000067155 0.000155572 -0.000483029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483029 RMS 0.000141545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206525 RMS 0.000121300 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 4 5 6 7 8 9 DE= -7.93D-06 DEPred=-5.35D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.3162D+00 7.3719D-02 Trust test= 1.48D+00 RLast= 2.46D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00222 0.05545 0.07750 0.08166 0.08719 Eigenvalues --- 0.10037 0.12683 0.13281 0.13742 0.13756 Eigenvalues --- 0.13770 0.14883 0.16928 0.17137 0.19659 Eigenvalues --- 0.26816 0.86567 0.87118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.55027340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79497 -0.79497 Iteration 1 RMS(Cart)= 0.00620706 RMS(Int)= 0.00001516 Iteration 2 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34836 0.00000 0.00199 -0.00125 0.00073 4.34909 R2 4.35269 -0.00003 0.00290 -0.00169 0.00122 4.35390 R3 3.95660 0.00011 0.00085 -0.00035 0.00051 3.95711 R4 3.95532 -0.00011 0.00053 -0.00058 -0.00004 3.95528 R5 3.95616 -0.00018 0.00048 -0.00068 -0.00020 3.95595 R6 4.30195 -0.00011 -0.00105 -0.00070 -0.00175 4.30020 R7 4.69212 -0.00005 -0.00221 0.00044 -0.00177 4.69035 R8 4.69814 -0.00003 -0.00041 0.00014 -0.00027 4.69788 A1 1.62665 0.00020 0.00021 0.00096 0.00116 1.62780 A2 1.47718 0.00019 0.00171 0.00010 0.00180 1.47898 A3 1.91360 0.00007 -0.00003 0.00007 0.00004 1.91364 A4 1.91275 0.00005 0.00041 0.00037 0.00079 1.91354 A5 1.59085 -0.00020 -0.00063 -0.00061 -0.00125 1.58960 A6 2.12818 -0.00021 -0.00129 -0.00097 -0.00226 2.12592 A7 1.92203 0.00016 0.00065 0.00054 0.00118 1.92322 A8 1.92111 0.00013 0.00110 0.00074 0.00184 1.92295 A9 1.91323 -0.00014 -0.00195 -0.00076 -0.00271 1.91052 A10 1.91886 0.00010 0.00112 0.00050 0.00162 1.92048 A11 1.58850 -0.00019 -0.00125 -0.00045 -0.00170 1.58680 A12 2.11911 0.00005 0.00083 0.00017 0.00100 2.12011 A13 1.92175 -0.00009 -0.00131 -0.00061 -0.00193 1.91982 A14 1.92917 0.00020 0.00196 0.00097 0.00294 1.93211 D1 1.95054 0.00005 0.00528 -0.00083 0.00444 1.95498 D2 -1.95342 -0.00013 0.00383 -0.00179 0.00204 -1.95138 D3 -0.00201 -0.00006 0.00483 -0.00118 0.00366 0.00165 D4 1.95327 -0.00013 -0.00704 0.00022 -0.00682 1.94645 D5 -1.95816 -0.00010 -0.00663 0.00022 -0.00641 -1.96457 D6 0.00201 0.00006 -0.00483 0.00118 -0.00365 -0.00165 D7 0.00187 0.00005 -0.00449 0.00109 -0.00340 -0.00153 D8 -1.94300 0.00003 -0.00431 0.00118 -0.00313 -1.94613 D9 1.94567 0.00005 -0.00411 0.00137 -0.00275 1.94292 D10 -0.00186 -0.00005 0.00448 -0.00109 0.00339 0.00153 D11 -1.94535 0.00019 0.00730 0.00000 0.00730 -1.93805 D12 1.94892 0.00001 0.00551 -0.00057 0.00494 1.95386 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.014576 0.001800 NO RMS Displacement 0.006204 0.001200 NO Predicted change in Energy=-2.868006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129528 0.018704 -0.002679 2 17 0 0.681259 2.992700 1.843009 3 17 0 -3.113841 -0.799974 -1.830164 4 17 0 -3.110582 -0.805553 1.827937 5 35 0 0.775927 3.084299 -1.967692 6 35 0 -2.547822 2.431944 0.003387 7 13 0 -2.430019 -0.047281 -0.000774 8 13 0 -0.064255 2.321753 0.004825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.592853 0.000000 3 Cl 3.593892 6.502258 0.000000 4 Cl 3.594056 5.367030 3.658107 0.000000 5 Br 3.752199 3.812977 5.498799 6.681519 0.000000 6 Br 3.416418 3.758407 3.758668 3.758600 3.918931 7 Al 2.301438 4.724518 2.093043 2.093400 4.894247 8 Al 2.303986 2.094011 4.734167 4.731161 2.275567 6 7 8 6 Br 0.000000 7 Al 2.482026 0.000000 8 Al 2.486010 3.348013 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 17 0 -0.313056 0.054773 1.795486 2 17 0 1.839077 2.533568 0.335179 3 17 0 -2.563754 -2.249374 0.201332 4 17 0 -3.385702 1.308739 0.415756 5 35 0 2.822187 -1.144120 0.118612 6 35 0 -0.409352 0.238271 -1.614641 7 13 0 -1.985878 -0.238102 0.242262 8 13 0 1.274273 0.522234 0.192295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549644 0.2691981 0.2381978 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8006608532 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000830 0.000056 -0.000323 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109911 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000076503 0.000102870 0.000021419 2 17 0.000000024 0.000015783 0.000070726 3 17 0.000008154 0.000001703 0.000078926 4 17 0.000014309 0.000027365 -0.000154056 5 35 0.000033674 0.000020211 -0.000033531 6 35 -0.000007290 0.000035899 0.000024306 7 13 0.000018125 -0.000091828 0.000080880 8 13 0.000009507 -0.000112004 -0.000088671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154056 RMS 0.000062427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148322 RMS 0.000046417 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 4 5 6 7 8 9 10 DE= -3.38D-06 DEPred=-2.87D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.3162D+00 5.2631D-02 Trust test= 1.18D+00 RLast= 1.75D-02 DXMaxT set to 7.83D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00235 0.05015 0.07729 0.08142 0.08853 Eigenvalues --- 0.09728 0.12506 0.13082 0.13736 0.13749 Eigenvalues --- 0.13758 0.14795 0.16193 0.17101 0.18425 Eigenvalues --- 0.26619 0.86130 0.87125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.73403433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55165 -0.96401 0.41236 Iteration 1 RMS(Cart)= 0.00125268 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34909 -0.00005 -0.00063 0.00017 -0.00046 4.34863 R2 4.35390 -0.00008 -0.00083 0.00011 -0.00072 4.35318 R3 3.95711 0.00007 -0.00016 0.00016 -0.00001 3.95710 R4 3.95528 -0.00007 -0.00030 0.00001 -0.00029 3.95499 R5 3.95595 -0.00015 -0.00036 -0.00008 -0.00044 3.95552 R6 4.30020 0.00005 -0.00042 0.00063 0.00021 4.30040 R7 4.69035 0.00004 0.00017 0.00029 0.00046 4.69080 R8 4.69788 0.00002 0.00007 0.00025 0.00031 4.69819 A1 1.62780 0.00006 0.00053 0.00008 0.00062 1.62842 A2 1.47898 0.00001 0.00011 0.00003 0.00014 1.47911 A3 1.91364 0.00003 0.00004 0.00009 0.00013 1.91377 A4 1.91354 0.00004 0.00022 0.00023 0.00045 1.91399 A5 1.58960 -0.00004 -0.00036 -0.00006 -0.00042 1.58918 A6 2.12592 -0.00008 -0.00058 -0.00028 -0.00086 2.12505 A7 1.92322 0.00004 0.00032 0.00000 0.00031 1.92353 A8 1.92295 0.00003 0.00044 0.00010 0.00054 1.92349 A9 1.91052 -0.00001 -0.00048 0.00000 -0.00048 1.91004 A10 1.92048 0.00003 0.00031 0.00018 0.00050 1.92098 A11 1.58680 -0.00003 -0.00029 -0.00004 -0.00033 1.58647 A12 2.12011 0.00001 0.00012 0.00003 0.00015 2.12026 A13 1.91982 -0.00004 -0.00039 -0.00027 -0.00066 1.91916 A14 1.93211 0.00004 0.00060 0.00009 0.00069 1.93280 D1 1.95498 0.00001 -0.00029 -0.00082 -0.00111 1.95387 D2 -1.95138 -0.00004 -0.00086 -0.00093 -0.00179 -1.95317 D3 0.00165 -0.00002 -0.00049 -0.00081 -0.00130 0.00035 D4 1.94645 -0.00004 -0.00011 0.00050 0.00039 1.94684 D5 -1.96457 -0.00002 -0.00009 0.00070 0.00060 -1.96397 D6 -0.00165 0.00002 0.00049 0.00081 0.00130 -0.00035 D7 -0.00153 0.00001 0.00045 0.00075 0.00121 -0.00032 D8 -1.94613 -0.00001 0.00051 0.00068 0.00119 -1.94495 D9 1.94292 0.00004 0.00062 0.00099 0.00161 1.94453 D10 0.00153 -0.00001 -0.00045 -0.00075 -0.00121 0.00032 D11 -1.93805 0.00002 0.00024 -0.00069 -0.00045 -1.93850 D12 1.95386 0.00001 -0.00013 -0.00056 -0.00069 1.95317 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003417 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-2.312357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129892 0.019410 -0.001328 2 17 0 0.681793 2.993318 1.842286 3 17 0 -3.113163 -0.799594 -1.830053 4 17 0 -3.111971 -0.807361 1.826830 5 35 0 0.776089 3.083857 -1.968699 6 35 0 -2.547666 2.432189 0.004901 7 13 0 -2.430120 -0.047288 -0.000389 8 13 0 -0.063930 2.322062 0.004303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.591918 0.000000 3 Cl 3.593732 6.501842 0.000000 4 Cl 3.594233 5.370106 3.656891 0.000000 5 Br 3.752624 3.813226 5.497881 6.683160 0.000000 6 Br 3.415724 3.757693 3.759157 3.759327 3.920092 7 Al 2.301195 4.724906 2.092888 2.093170 4.894700 8 Al 2.303604 2.094008 4.733648 4.733439 2.275676 6 7 8 6 Br 0.000000 7 Al 2.482267 0.000000 8 Al 2.486177 3.348537 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 17 0 -0.313116 0.054824 1.794802 2 17 0 1.839414 2.533227 0.336720 3 17 0 -2.562465 -2.249943 0.200001 4 17 0 -3.387956 1.305948 0.416922 5 35 0 2.822533 -1.144596 0.118113 6 35 0 -0.409493 0.240755 -1.614496 7 13 0 -1.985965 -0.238460 0.242043 8 13 0 1.274711 0.521960 0.192560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550436 0.2691308 0.2381414 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8104554777 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Documents\3rdyearlab\Al2Cl4Br2\YI11_Al2Cl4Br2_C_OPT_GEN_gauss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000387 0.000001 -0.000097 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109943 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014026 0.000020794 -0.000000387 2 17 0.000021048 0.000034711 0.000071953 3 17 -0.000000947 -0.000000398 0.000014792 4 17 0.000006755 0.000023195 -0.000074829 5 35 0.000008237 0.000002403 -0.000001868 6 35 -0.000012125 0.000020481 -0.000002006 7 13 0.000011404 -0.000031028 0.000062871 8 13 -0.000020346 -0.000070158 -0.000070526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074829 RMS 0.000035273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080926 RMS 0.000021629 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 4 5 6 7 8 9 10 11 DE= -3.25D-07 DEPred=-2.31D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.55D-03 DXMaxT set to 7.83D-01 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00227 0.04676 0.07388 0.07745 0.08132 Eigenvalues --- 0.09577 0.12495 0.13264 0.13733 0.13753 Eigenvalues --- 0.13777 0.14123 0.15174 0.17092 0.19865 Eigenvalues --- 0.26679 0.82079 0.87117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.70704243D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30042 -0.32518 0.01770 0.00706 Iteration 1 RMS(Cart)= 0.00047713 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34863 -0.00001 -0.00017 -0.00006 -0.00023 4.34840 R2 4.35318 -0.00002 -0.00027 -0.00006 -0.00034 4.35285 R3 3.95710 0.00008 -0.00002 0.00016 0.00014 3.95724 R4 3.95499 -0.00001 -0.00009 0.00005 -0.00004 3.95494 R5 3.95552 -0.00008 -0.00013 -0.00002 -0.00015 3.95536 R6 4.30040 0.00001 0.00011 -0.00015 -0.00003 4.30037 R7 4.69080 0.00001 0.00020 -0.00001 0.00019 4.69099 R8 4.69819 0.00001 0.00010 0.00004 0.00015 4.69834 A1 1.62842 0.00000 0.00016 -0.00005 0.00010 1.62852 A2 1.47911 -0.00001 -0.00002 -0.00008 -0.00010 1.47902 A3 1.91377 0.00001 0.00004 0.00003 0.00007 1.91384 A4 1.91399 0.00002 0.00011 0.00011 0.00022 1.91421 A5 1.58918 0.00001 -0.00009 0.00007 -0.00002 1.58916 A6 2.12505 -0.00002 -0.00019 -0.00013 -0.00032 2.12473 A7 1.92353 0.00000 0.00006 -0.00005 0.00001 1.92354 A8 1.92349 0.00001 0.00011 0.00003 0.00014 1.92362 A9 1.91004 0.00001 -0.00006 0.00007 0.00000 1.91004 A10 1.92098 0.00001 0.00010 0.00005 0.00015 1.92113 A11 1.58647 0.00001 -0.00005 0.00006 0.00001 1.58648 A12 2.12026 -0.00001 0.00001 -0.00003 -0.00002 2.12024 A13 1.91916 -0.00001 -0.00014 -0.00010 -0.00024 1.91892 A14 1.93280 0.00000 0.00012 -0.00001 0.00011 1.93291 D1 1.95387 0.00000 -0.00049 0.00006 -0.00043 1.95344 D2 -1.95317 -0.00001 -0.00062 0.00000 -0.00062 -1.95380 D3 0.00035 0.00000 -0.00052 0.00007 -0.00045 -0.00010 D4 1.94684 -0.00001 0.00035 -0.00015 0.00020 1.94704 D5 -1.96397 0.00000 0.00040 -0.00010 0.00030 -1.96367 D6 -0.00035 0.00000 0.00052 -0.00007 0.00045 0.00010 D7 -0.00032 0.00000 0.00049 -0.00007 0.00042 0.00009 D8 -1.94495 -0.00001 0.00047 -0.00012 0.00035 -1.94460 D9 1.94453 0.00002 0.00059 0.00008 0.00067 1.94520 D10 0.00032 0.00000 -0.00049 0.00007 -0.00042 -0.00009 D11 -1.93850 -0.00001 -0.00038 -0.00001 -0.00039 -1.93889 D12 1.95317 0.00001 -0.00038 0.00015 -0.00023 1.95294 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-3.396795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.3012 -DE/DX = 0.0 ! ! R2 R(1,8) 2.3036 -DE/DX = 0.0 ! ! R3 R(2,8) 2.094 -DE/DX = 0.0001 ! ! R4 R(3,7) 2.0929 -DE/DX = 0.0 ! ! R5 R(4,7) 2.0932 -DE/DX = -0.0001 ! ! R6 R(5,8) 2.2757 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4823 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4862 -DE/DX = 0.0 ! ! A1 A(7,1,8) 93.3017 -DE/DX = 0.0 ! ! A2 A(7,6,8) 84.747 -DE/DX = 0.0 ! ! A3 A(1,7,3) 109.6509 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.6634 -DE/DX = 0.0 ! ! A5 A(1,7,6) 91.0534 -DE/DX = 0.0 ! ! A6 A(3,7,4) 121.7567 -DE/DX = 0.0 ! ! A7 A(3,7,6) 110.21 -DE/DX = 0.0 ! ! A8 A(4,7,6) 110.2078 -DE/DX = 0.0 ! ! A9 A(1,8,2) 109.437 -DE/DX = 0.0 ! ! A10 A(1,8,5) 110.0639 -DE/DX = 0.0 ! ! A11 A(1,8,6) 90.898 -DE/DX = 0.0 ! ! A12 A(2,8,5) 121.4818 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.9599 -DE/DX = 0.0 ! ! A14 A(5,8,6) 110.7412 -DE/DX = 0.0 ! ! D1 D(8,1,7,3) 111.9488 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -111.9086 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) 0.0199 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 111.5458 -DE/DX = 0.0 ! ! D5 D(7,1,8,5) -112.5271 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) -0.0199 -DE/DX = 0.0 ! ! D7 D(8,6,7,1) -0.0185 -DE/DX = 0.0 ! ! D8 D(8,6,7,3) -111.4372 -DE/DX = 0.0 ! ! D9 D(8,6,7,4) 111.4133 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) 0.0185 -DE/DX = 0.0 ! ! D11 D(7,6,8,2) -111.0677 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 111.9083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129892 0.019410 -0.001328 2 17 0 0.681793 2.993318 1.842286 3 17 0 -3.113163 -0.799594 -1.830053 4 17 0 -3.111971 -0.807361 1.826830 5 35 0 0.776089 3.083857 -1.968699 6 35 0 -2.547666 2.432189 0.004901 7 13 0 -2.430120 -0.047288 -0.000389 8 13 0 -0.063930 2.322062 0.004303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.591918 0.000000 3 Cl 3.593732 6.501842 0.000000 4 Cl 3.594233 5.370106 3.656891 0.000000 5 Br 3.752624 3.813226 5.497881 6.683160 0.000000 6 Br 3.415724 3.757693 3.759157 3.759327 3.920092 7 Al 2.301195 4.724906 2.092888 2.093170 4.894700 8 Al 2.303604 2.094008 4.733648 4.733439 2.275676 6 7 8 6 Br 0.000000 7 Al 2.482267 0.000000 8 Al 2.486177 3.348537 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 17 0 -0.313116 0.054824 1.794802 2 17 0 1.839414 2.533227 0.336720 3 17 0 -2.562465 -2.249943 0.200001 4 17 0 -3.387956 1.305948 0.416922 5 35 0 2.822533 -1.144596 0.118113 6 35 0 -0.409493 0.240755 -1.614496 7 13 0 -1.985965 -0.238460 0.242043 8 13 0 1.274711 0.521960 0.192560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550436 0.2691308 0.2381414 ********************************************************************** 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 -- -101.59190-101.53751-101.53706-101.53702 -56.16137 Alpha occ. eigenvalues -- -56.16107 -9.52757 -9.47128 -9.47082 -9.47080 Alpha occ. eigenvalues -- -7.28569 -7.28461 -7.28124 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23043 -7.22623 -7.22603 -7.22578 -7.22575 Alpha occ. eigenvalues -- -7.22557 -7.22555 -4.25040 -4.24904 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80322 -2.80233 -2.80173 -2.80028 Alpha occ. eigenvalues -- -0.90097 -0.84316 -0.83842 -0.83122 -0.82860 Alpha occ. eigenvalues -- -0.77971 -0.50587 -0.49653 -0.44595 -0.43210 Alpha occ. eigenvalues -- -0.42669 -0.40577 -0.39825 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35622 -0.35053 -0.34869 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32219 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01313 0.01843 Alpha virt. eigenvalues -- 0.02905 0.02976 0.04922 0.08647 0.11697 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15643 0.17580 0.18228 Alpha virt. eigenvalues -- 0.20598 0.29668 0.32482 0.33237 0.33572 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36737 0.39392 0.39707 Alpha virt. eigenvalues -- 0.43016 0.43557 0.44022 0.46703 0.47131 Alpha virt. eigenvalues -- 0.49450 0.50945 0.51697 0.53548 0.53896 Alpha virt. eigenvalues -- 0.56052 0.57062 0.58869 0.59657 0.60948 Alpha virt. eigenvalues -- 0.61458 0.62796 0.64018 0.64566 0.65289 Alpha virt. eigenvalues -- 0.66673 0.68795 0.74481 0.81039 0.82830 Alpha virt. eigenvalues -- 0.83895 0.85056 0.85180 0.85417 0.85525 Alpha virt. eigenvalues -- 0.85963 0.87227 0.91801 0.92483 0.93957 Alpha virt. eigenvalues -- 0.96247 0.97548 1.00925 1.05249 1.09472 Alpha virt. eigenvalues -- 1.23099 1.24802 1.27588 19.27184 19.58445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.897179 -0.018484 -0.018462 -0.018352 -0.018346 -0.048843 2 Cl -0.018484 16.829132 -0.000002 0.000043 -0.017218 -0.017828 3 Cl -0.018462 -0.000002 16.822823 -0.017278 0.000020 -0.017875 4 Cl -0.018352 0.000043 -0.017278 16.823264 -0.000002 -0.017793 5 Br -0.018346 -0.017218 0.000020 -0.000002 6.761999 -0.017971 6 Br -0.048843 -0.017828 -0.017875 -0.017793 -0.017971 6.802644 7 Al 0.196610 -0.004824 0.417745 0.418302 -0.002382 0.220254 8 Al 0.191329 0.413583 -0.004018 -0.004089 0.443720 0.216855 7 8 1 Cl 0.196610 0.191329 2 Cl -0.004824 0.413583 3 Cl 0.417745 -0.004018 4 Cl 0.418302 -0.004089 5 Br -0.002382 0.443720 6 Br 0.220254 0.216855 7 Al 11.287431 -0.041142 8 Al -0.041142 11.308421 Mulliken charges: 1 1 Cl -0.162631 2 Cl -0.184403 3 Cl -0.182954 4 Cl -0.184095 5 Br -0.149820 6 Br -0.119443 7 Al 0.508005 8 Al 0.475341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.162631 2 Cl -0.184403 3 Cl -0.182954 4 Cl -0.184095 5 Br -0.149820 6 Br -0.119443 7 Al 0.508005 8 Al 0.475341 Electronic spatial extent (au): = 3152.5494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1131 Y= 0.0662 Z= 0.0409 Tot= 0.1373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2234 YY= -114.3273 ZZ= -103.5602 XY= -0.1993 XZ= 0.3033 YZ= -0.5632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8531 YY= -2.9570 ZZ= 7.8101 XY= -0.1993 XZ= 0.3033 YZ= -0.5632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4120 YYY= -34.6411 ZZZ= -48.6301 XYY= 30.2395 XXY= -11.2756 XXZ= -21.1822 XZZ= 26.3978 YZZ= -10.2310 YYZ= -19.2129 XYZ= -0.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4107 YYYY= -1300.7137 ZZZZ= -635.6114 XXXY= -117.4303 XXXZ= 41.7480 YYYX= -138.7122 YYYZ= -17.4929 ZZZX= 32.4476 ZZZY= -18.6920 XXYY= -733.9664 XXZZ= -583.4374 YYZZ= -327.3893 XXYZ= -8.2093 YYXZ= 10.7882 ZZXY= -33.8372 N-N= 7.908104554777D+02 E-N=-7.165676765766D+03 KE= 2.329887341134D+03 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RB3LYP|Gen|Al2Br2Cl4|YI11|14-Oct -2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl4 Br2 C Optimisation||0,1|Cl,-0.1298919792,0.0194098594,-0.0013282616|Cl ,0.6817931818,2.9933175528,1.842285511|Cl,-3.1131628873,-0.7995943744, -1.8300531113|Cl,-3.1119711548,-0.8073608096,1.8268296499|Br,0.7760889 9,3.0838572359,-1.9686993151|Br,-2.547666463,2.432188504,0.0049014337| Al,-2.4301198956,-0.0472881483,-0.0003892796|Al,-0.0639302019,2.322062 2203,0.0043026531||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110994 |RMSD=8.755e-009|RMSF=3.527e-005|Dipole=-0.0171292,-0.0362088,0.036244 5|Quadrupole=1.0965995,1.1344047,-2.2310042,-4.7186445,0.1343718,0.123 9178|PG=C01 [X(Al2Br2Cl4)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 16:51:34 2013.