Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4468. 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 17-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- al2cl4br2_cisbr_c2v ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.09118 0. 0.45369 Al -1.09118 0. 0.45369 Br -2.4708 0. -1.49799 Br 2.4708 0. -1.49799 Cl 0. -1.09115 0.45352 Cl 0. 1.09115 0.45352 Cl 2.38302 0. 2.28365 Cl -2.38302 0. 2.28365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3901 estimate D2E/DX2 ! ! R2 R(1,5) 1.5431 estimate D2E/DX2 ! ! R3 R(1,6) 1.5431 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.3901 estimate D2E/DX2 ! ! R6 R(2,5) 1.5431 estimate D2E/DX2 ! ! R7 R(2,6) 1.5431 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.0842 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0842 estimate D2E/DX2 ! ! A3 A(4,1,7) 109.5242 estimate D2E/DX2 ! ! A4 A(5,1,6) 89.9984 estimate D2E/DX2 ! ! A5 A(5,1,7) 114.0726 estimate D2E/DX2 ! ! A6 A(6,1,7) 114.0726 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.0842 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0842 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.5242 estimate D2E/DX2 ! ! A10 A(5,2,6) 89.9984 estimate D2E/DX2 ! ! A11 A(5,2,8) 114.0726 estimate D2E/DX2 ! ! A12 A(6,2,8) 114.0726 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,6,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -116.5627 estimate D2E/DX2 ! ! D2 D(6,1,5,2) -0.0127 estimate D2E/DX2 ! ! D3 D(7,1,5,2) 116.5218 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 116.5627 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0127 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -116.5218 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5627 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0127 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -116.5218 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5627 estimate D2E/DX2 ! ! D11 D(5,2,6,1) -0.0127 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 116.5218 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091178 0.000000 0.453688 2 13 0 -1.091178 0.000000 0.453688 3 35 0 -2.470797 0.000000 -1.497992 4 35 0 2.470797 0.000000 -1.497992 5 17 0 0.000000 -1.091148 0.453517 6 17 0 0.000000 1.091148 0.453517 7 17 0 2.383018 0.000000 2.283647 8 17 0 -2.383018 0.000000 2.283647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182356 0.000000 3 Br 4.061616 2.390064 0.000000 4 Br 2.390064 4.061616 4.941595 0.000000 5 Cl 1.543137 1.543137 3.332241 3.332241 0.000000 6 Cl 1.543137 1.543137 3.332241 3.332241 2.182296 7 Cl 2.240000 3.926676 6.153073 3.782657 3.196678 8 Cl 3.926676 2.240000 3.782657 6.153073 3.196678 6 7 8 6 Cl 0.000000 7 Cl 3.196678 0.000000 8 Cl 3.196678 4.766036 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.091178 0.453688 2 13 0 0.000000 -1.091178 0.453688 3 35 0 0.000000 -2.470797 -1.497992 4 35 0 0.000000 2.470797 -1.497992 5 17 0 1.091148 0.000000 0.453517 6 17 0 -1.091148 0.000000 0.453517 7 17 0 0.000000 2.383018 2.283647 8 17 0 0.000000 -2.383018 2.283647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6114891 0.3350768 0.2330885 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 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 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.2479594500 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17184549 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62132-101.62130-101.52351-101.52350 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61152 -9.61146 -9.45548 -9.45547 Alpha occ. eigenvalues -- -7.36494 -7.36493 -7.36449 -7.36438 -7.35852 Alpha occ. eigenvalues -- -7.35847 -7.21513 -7.21513 -7.21063 -7.21063 Alpha occ. eigenvalues -- -7.21049 -7.21049 -4.30068 -4.29963 -2.86095 Alpha occ. eigenvalues -- -2.85739 -2.85645 -2.85306 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19053 -1.03444 -0.81780 -0.81455 -0.76740 Alpha occ. eigenvalues -- -0.76542 -0.68108 -0.67139 -0.64740 -0.61943 Alpha occ. eigenvalues -- -0.53104 -0.47292 -0.41863 -0.39477 -0.37400 Alpha occ. eigenvalues -- -0.35494 -0.34149 -0.33886 -0.33542 -0.33189 Alpha occ. eigenvalues -- -0.31235 -0.31083 -0.30730 -0.30421 Alpha virt. eigenvalues -- -0.06333 -0.00743 -0.00452 -0.00296 0.01683 Alpha virt. eigenvalues -- 0.02563 0.04037 0.04928 0.06419 0.07409 Alpha virt. eigenvalues -- 0.10007 0.13803 0.15508 0.15812 0.17090 Alpha virt. eigenvalues -- 0.20561 0.22681 0.24424 0.24496 0.26868 Alpha virt. eigenvalues -- 0.27354 0.27385 0.36584 0.37179 0.39638 Alpha virt. eigenvalues -- 0.40038 0.42508 0.43733 0.45134 0.47106 Alpha virt. eigenvalues -- 0.48531 0.53495 0.53587 0.53880 0.56995 Alpha virt. eigenvalues -- 0.57805 0.59428 0.60023 0.61609 0.65647 Alpha virt. eigenvalues -- 0.66422 0.66538 0.68244 0.69647 0.71633 Alpha virt. eigenvalues -- 0.77016 0.83596 0.84084 0.84214 0.86779 Alpha virt. eigenvalues -- 0.86813 0.87041 0.88978 0.89465 0.90489 Alpha virt. eigenvalues -- 0.95117 0.96973 1.03171 1.05284 1.09138 Alpha virt. eigenvalues -- 1.13140 1.16850 1.21788 1.29215 1.46248 Alpha virt. eigenvalues -- 1.55818 1.68973 1.69751 19.20719 19.56225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.323796 -0.466189 -0.015070 0.444569 0.318959 0.318959 2 Al -0.466189 12.323796 0.444569 -0.015070 0.318959 0.318959 3 Br -0.015070 0.444569 6.854328 -0.000243 -0.026213 -0.026213 4 Br 0.444569 -0.015070 -0.000243 6.854328 -0.026213 -0.026213 5 Cl 0.318959 0.318959 -0.026213 -0.026213 15.881265 -0.189285 6 Cl 0.318959 0.318959 -0.026213 -0.026213 -0.189285 15.881265 7 Cl 0.398126 -0.020739 -0.000055 -0.022531 -0.027104 -0.027104 8 Cl -0.020739 0.398126 -0.022531 -0.000055 -0.027104 -0.027104 7 8 1 Al 0.398126 -0.020739 2 Al -0.020739 0.398126 3 Br -0.000055 -0.022531 4 Br -0.022531 -0.000055 5 Cl -0.027104 -0.027104 6 Cl -0.027104 -0.027104 7 Cl 16.965288 -0.000128 8 Cl -0.000128 16.965288 Mulliken charges: 1 1 Al -0.302411 2 Al -0.302411 3 Br -0.208572 4 Br -0.208572 5 Cl 0.776736 6 Cl 0.776736 7 Cl -0.265753 8 Cl -0.265753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302411 2 Al -0.302411 3 Br -0.208572 4 Br -0.208572 5 Cl 0.776736 6 Cl 0.776736 7 Cl -0.265753 8 Cl -0.265753 Electronic spatial extent (au): = 2292.1898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1156 Tot= 0.1156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2903 YY= -127.2508 ZZ= -117.6347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1017 YY= -13.8589 ZZ= -4.2428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -117.7441 XYY= 0.0000 XXY= 0.0000 XXZ= -28.9434 XZZ= 0.0000 YZZ= 0.0000 YYZ= -42.7937 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0088 YYYY= -2499.1084 ZZZZ= -1466.1437 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.7781 XXZZ= -287.0863 YYZZ= -686.3956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.000247959450D+03 E-N=-7.584878044761D+03 KE= 2.337835923759D+03 Symmetry A1 KE= 1.054137672527D+03 Symmetry A2 KE= 1.135220744180D+02 Symmetry B1 KE= 4.852534806462D+02 Symmetry B2 KE= 6.849226961681D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.023399391 0.000000000 0.007811117 2 13 -1.023399391 0.000000000 0.007811117 3 35 0.009619410 0.000000000 0.012323678 4 35 -0.009619410 0.000000000 0.012323678 5 17 0.000000000 -1.130583523 0.000866735 6 17 0.000000000 1.130583523 0.000866735 7 17 -0.016704389 0.000000000 -0.021001530 8 17 0.016704389 0.000000000 -0.021001530 ------------------------------------------------------------------- Cartesian Forces: Max 1.130583523 RMS 0.440321065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752240395 RMS 0.259043622 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 --- 0.08881 0.08881 0.10120 0.15437 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18385 Eigenvalues --- 0.19051 0.19423 0.19939 0.25000 2.21125 Eigenvalues --- 2.34882 2.84248 2.84248 RFO step: Lambda=-6.65396528D-01 EMin= 8.88082685D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04063904 RMS(Int)= 0.00078147 Iteration 2 RMS(Cart)= 0.00111408 RMS(Int)= 0.00005134 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005133 ClnCor: largest displacement from symmetrization is 4.31D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51657 -0.01562 0.00000 -0.01371 -0.01371 4.50286 R2 2.91611 0.75224 0.00000 0.14196 0.14196 3.05807 R3 2.91611 0.75224 0.00000 0.14196 0.14196 3.05807 R4 4.23299 -0.02679 0.00000 -0.02121 -0.02121 4.21178 R5 4.51657 -0.01562 0.00000 -0.01371 -0.01371 4.50286 R6 2.91611 0.75224 0.00000 0.14196 0.14196 3.05807 R7 2.91611 0.75224 0.00000 0.14196 0.14196 3.05807 R8 4.23299 -0.02679 0.00000 -0.02121 -0.02121 4.21178 A1 1.99115 -0.01361 0.00000 -0.00959 -0.00962 1.98153 A2 1.99115 -0.01361 0.00000 -0.00959 -0.00962 1.98153 A3 1.91156 0.00388 0.00000 0.00181 0.00166 1.91321 A4 1.57077 0.05844 0.00000 0.04267 0.04268 1.61345 A5 1.99094 -0.01496 0.00000 -0.01062 -0.01064 1.98030 A6 1.99094 -0.01496 0.00000 -0.01062 -0.01064 1.98030 A7 1.99115 -0.01361 0.00000 -0.00959 -0.00962 1.98153 A8 1.99115 -0.01361 0.00000 -0.00959 -0.00962 1.98153 A9 1.91156 0.00388 0.00000 0.00181 0.00166 1.91321 A10 1.57077 0.05844 0.00000 0.04267 0.04268 1.61345 A11 1.99094 -0.01496 0.00000 -0.01062 -0.01064 1.98030 A12 1.99094 -0.01496 0.00000 -0.01062 -0.01064 1.98030 A13 1.57082 -0.05844 0.00000 -0.04267 -0.04268 1.52814 A14 1.57082 -0.05844 0.00000 -0.04267 -0.04268 1.52814 D1 -2.03440 -0.01046 0.00000 -0.00810 -0.00804 -2.04244 D2 -0.00022 0.00049 0.00000 0.00036 0.00037 0.00015 D3 2.03369 0.00961 0.00000 0.00743 0.00735 2.04104 D4 2.03440 0.01046 0.00000 0.00810 0.00804 2.04244 D5 0.00022 -0.00049 0.00000 -0.00036 -0.00037 -0.00015 D6 -2.03369 -0.00961 0.00000 -0.00743 -0.00735 -2.04104 D7 2.03440 0.01046 0.00000 0.00810 0.00804 2.04244 D8 0.00022 -0.00049 0.00000 -0.00036 -0.00037 -0.00015 D9 -2.03369 -0.00961 0.00000 -0.00743 -0.00735 -2.04104 D10 -2.03440 -0.01046 0.00000 -0.00810 -0.00804 -2.04244 D11 -0.00022 0.00049 0.00000 0.00036 0.00037 0.00015 D12 2.03369 0.00961 0.00000 0.00743 0.00735 2.04104 Item Value Threshold Converged? Maximum Force 0.752240 0.000450 NO RMS Force 0.259044 0.000300 NO Maximum Displacement 0.146035 0.001800 NO RMS Displacement 0.040496 0.001200 NO Predicted change in Energy=-3.247905D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.119618 0.000000 0.454067 2 13 0 -1.119618 0.000000 0.454067 3 35 0 -2.494542 0.000000 -1.492049 4 35 0 2.494542 0.000000 -1.492049 5 17 0 0.000000 -1.168426 0.454191 6 17 0 0.000000 1.168426 0.454191 7 17 0 2.402444 0.000000 2.276650 8 17 0 -2.402444 0.000000 2.276650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239236 0.000000 3 Br 4.104817 2.382810 0.000000 4 Br 2.382810 4.104817 4.989083 0.000000 5 Cl 1.618260 1.618260 3.372805 3.372805 0.000000 6 Cl 1.618260 1.618260 3.372805 3.372805 2.336853 7 Cl 2.228777 3.965694 6.179285 3.769824 3.233931 8 Cl 3.965694 2.228777 3.769824 6.179285 3.233931 6 7 8 6 Cl 0.000000 7 Cl 3.233931 0.000000 8 Cl 3.233931 4.804888 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.119618 0.452781 2 13 0 0.000000 -1.119618 0.452781 3 35 0 0.000000 -2.494542 -1.493335 4 35 0 0.000000 2.494542 -1.493335 5 17 0 1.168426 0.000000 0.452905 6 17 0 -1.168426 0.000000 0.452905 7 17 0 0.000000 2.402444 2.275364 8 17 0 0.000000 -2.402444 2.275364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061375 0.3262690 0.2305800 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 976.9159780602 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54909461 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.756926046 0.000000000 0.007146731 2 13 -0.756926046 0.000000000 0.007146731 3 35 0.009226302 0.000000000 0.011353902 4 35 -0.009226302 0.000000000 0.011353902 5 17 0.000000000 -0.824531850 0.000915422 6 17 0.000000000 0.824531850 0.000915422 7 17 -0.015783703 0.000000000 -0.019416054 8 17 0.015783703 0.000000000 -0.019416054 ------------------------------------------------------------------- Cartesian Forces: Max 0.824531850 RMS 0.323223590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550860647 RMS 0.189350189 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0239D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05894760 RMS(Int)= 0.02800090 Iteration 2 RMS(Cart)= 0.02589380 RMS(Int)= 0.00030711 Iteration 3 RMS(Cart)= 0.00007757 RMS(Int)= 0.00030324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030324 ClnCor: largest displacement from symmetrization is 7.89D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50286 -0.01460 -0.02741 0.00000 -0.02741 4.47545 R2 3.05807 0.55086 0.28392 0.00000 0.28392 3.34199 R3 3.05807 0.55086 0.28392 0.00000 0.28392 3.34199 R4 4.21178 -0.02496 -0.04242 0.00000 -0.04242 4.16936 R5 4.50286 -0.01460 -0.02741 0.00000 -0.02741 4.47545 R6 3.05807 0.55086 0.28392 0.00000 0.28392 3.34199 R7 3.05807 0.55086 0.28392 0.00000 0.28392 3.34199 R8 4.21178 -0.02496 -0.04242 0.00000 -0.04242 4.16936 A1 1.98153 -0.00668 -0.01923 0.00000 -0.01943 1.96210 A2 1.98153 -0.00668 -0.01923 0.00000 -0.01943 1.96210 A3 1.91321 0.00345 0.00331 0.00000 0.00243 1.91564 A4 1.61345 0.02734 0.08537 0.00000 0.08545 1.69890 A5 1.98030 -0.00785 -0.02128 0.00000 -0.02138 1.95893 A6 1.98030 -0.00785 -0.02128 0.00000 -0.02138 1.95893 A7 1.98153 -0.00668 -0.01923 0.00000 -0.01943 1.96210 A8 1.98153 -0.00668 -0.01923 0.00000 -0.01943 1.96210 A9 1.91321 0.00345 0.00331 0.00000 0.00243 1.91564 A10 1.61345 0.02734 0.08537 0.00000 0.08545 1.69890 A11 1.98030 -0.00785 -0.02128 0.00000 -0.02138 1.95893 A12 1.98030 -0.00785 -0.02128 0.00000 -0.02138 1.95893 A13 1.52814 -0.02734 -0.08537 0.00000 -0.08545 1.44269 A14 1.52814 -0.02734 -0.08537 0.00000 -0.08545 1.44269 D1 -2.04244 -0.00422 -0.01607 0.00000 -0.01570 -2.05814 D2 0.00015 0.00042 0.00075 0.00000 0.00081 0.00097 D3 2.04104 0.00340 0.01470 0.00000 0.01426 2.05530 D4 2.04244 0.00422 0.01607 0.00000 0.01570 2.05814 D5 -0.00015 -0.00042 -0.00075 0.00000 -0.00081 -0.00097 D6 -2.04104 -0.00340 -0.01470 0.00000 -0.01426 -2.05530 D7 2.04244 0.00422 0.01607 0.00000 0.01570 2.05814 D8 -0.00015 -0.00042 -0.00075 0.00000 -0.00081 -0.00097 D9 -2.04104 -0.00340 -0.01470 0.00000 -0.01426 -2.05530 D10 -2.04244 -0.00422 -0.01607 0.00000 -0.01570 -2.05814 D11 0.00015 0.00042 0.00075 0.00000 0.00081 0.00097 D12 2.04104 0.00340 0.01470 0.00000 0.01426 2.05530 Item Value Threshold Converged? Maximum Force 0.550861 0.000450 NO RMS Force 0.189350 0.000300 NO Maximum Displacement 0.301555 0.001800 NO RMS Displacement 0.080330 0.001200 NO Predicted change in Energy=-3.980971D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167913 0.000000 0.454813 2 13 0 -1.167913 0.000000 0.454813 3 35 0 -2.534261 0.000000 -1.479601 4 35 0 2.534261 0.000000 -1.479601 5 17 0 0.000000 -1.328002 0.455661 6 17 0 0.000000 1.328002 0.455661 7 17 0 2.433624 0.000000 2.261986 8 17 0 -2.433624 0.000000 2.261986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335825 0.000000 3 Br 4.177086 2.368304 0.000000 4 Br 2.368304 4.177086 5.068522 0.000000 5 Cl 1.768505 1.768505 3.454172 3.454172 0.000000 6 Cl 1.768505 1.768505 3.454172 3.454172 2.656005 7 Cl 2.206332 4.029509 6.219273 3.742940 3.308916 8 Cl 4.029509 2.206332 3.742940 6.219273 3.308916 6 7 8 6 Cl 0.000000 7 Cl 3.308916 0.000000 8 Cl 3.308916 4.867247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.167913 0.450830 2 13 0 0.000000 -1.167913 0.450830 3 35 0 0.000000 -2.534261 -1.483583 4 35 0 0.000000 2.534261 -1.483583 5 17 0 1.328002 0.000000 0.451679 6 17 0 -1.328002 0.000000 0.451679 7 17 0 0.000000 2.433624 2.258004 8 17 0 0.000000 -2.433624 2.258004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935947 0.3110295 0.2266718 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 936.3912673276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01536281 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.416914183 0.000000000 0.005805498 2 13 -0.416914183 0.000000000 0.005805498 3 35 0.008900095 0.000000000 0.009442073 4 35 -0.008900095 0.000000000 0.009442073 5 17 0.000000000 -0.419377299 0.000873155 6 17 0.000000000 0.419377299 0.000873155 7 17 -0.014364075 0.000000000 -0.016120726 8 17 0.014364075 0.000000000 -0.016120726 ------------------------------------------------------------------- Cartesian Forces: Max 0.419377299 RMS 0.170871245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287441497 RMS 0.098911954 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08264125 RMS(Int)= 0.09281308 Iteration 2 RMS(Cart)= 0.06191800 RMS(Int)= 0.02415482 Iteration 3 RMS(Cart)= 0.02230645 RMS(Int)= 0.00088485 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088484 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088484 ClnCor: largest displacement from symmetrization is 1.20D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47545 -0.01285 -0.04610 0.00000 -0.04610 4.42935 R2 3.34199 0.28744 0.47742 0.00000 0.47742 3.81941 R3 3.34199 0.28744 0.47742 0.00000 0.47742 3.81941 R4 4.16936 -0.02144 -0.07132 0.00000 -0.07132 4.09804 R5 4.47545 -0.01285 -0.04610 0.00000 -0.04610 4.42935 R6 3.34199 0.28744 0.47742 0.00000 0.47742 3.81941 R7 3.34199 0.28744 0.47742 0.00000 0.47742 3.81941 R8 4.16936 -0.02144 -0.07132 0.00000 -0.07132 4.09804 A1 1.96210 0.00235 -0.03267 0.00000 -0.03330 1.92880 A2 1.96210 0.00235 -0.03267 0.00000 -0.03330 1.92880 A3 1.91564 0.00413 0.00409 0.00000 0.00149 1.91713 A4 1.69890 -0.01318 0.14368 0.00000 0.14383 1.84273 A5 1.95893 0.00139 -0.03595 0.00000 -0.03625 1.92267 A6 1.95893 0.00139 -0.03595 0.00000 -0.03625 1.92267 A7 1.96210 0.00235 -0.03267 0.00000 -0.03330 1.92880 A8 1.96210 0.00235 -0.03267 0.00000 -0.03330 1.92880 A9 1.91564 0.00413 0.00409 0.00000 0.00149 1.91713 A10 1.69890 -0.01318 0.14368 0.00000 0.14383 1.84273 A11 1.95893 0.00139 -0.03595 0.00000 -0.03625 1.92267 A12 1.95893 0.00139 -0.03595 0.00000 -0.03625 1.92267 A13 1.44269 0.01318 -0.14368 0.00000 -0.14383 1.29886 A14 1.44269 0.01318 -0.14368 0.00000 -0.14383 1.29886 D1 -2.05814 0.00385 -0.02640 0.00000 -0.02533 -2.08347 D2 0.00097 0.00033 0.00137 0.00000 0.00156 0.00253 D3 2.05530 -0.00456 0.02398 0.00000 0.02272 2.07802 D4 2.05814 -0.00385 0.02640 0.00000 0.02533 2.08347 D5 -0.00097 -0.00033 -0.00137 0.00000 -0.00156 -0.00253 D6 -2.05530 0.00456 -0.02398 0.00000 -0.02272 -2.07802 D7 2.05814 -0.00385 0.02640 0.00000 0.02533 2.08347 D8 -0.00097 -0.00033 -0.00137 0.00000 -0.00156 -0.00253 D9 -2.05530 0.00456 -0.02398 0.00000 -0.02272 -2.07802 D10 -2.05814 0.00385 -0.02640 0.00000 -0.02533 -2.08347 D11 0.00097 0.00033 0.00137 0.00000 0.00156 0.00253 D12 2.05530 -0.00456 0.02398 0.00000 0.02272 2.07802 Item Value Threshold Converged? Maximum Force 0.287441 0.000450 NO RMS Force 0.098912 0.000300 NO Maximum Displacement 0.532321 0.001800 NO RMS Displacement 0.134492 0.001200 NO Predicted change in Energy=-9.776205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.222252 0.000000 0.456013 2 13 0 -1.222252 0.000000 0.456013 3 35 0 -2.576539 0.000000 -1.457054 4 35 0 2.576539 0.000000 -1.457054 5 17 0 0.000000 -1.609694 0.458477 6 17 0 0.000000 1.609694 0.458477 7 17 0 2.461802 0.000000 2.235423 8 17 0 -2.461802 0.000000 2.235423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444504 0.000000 3 Br 4.253309 2.343911 0.000000 4 Br 2.343911 4.253309 5.153078 0.000000 5 Cl 2.021144 2.021144 3.591508 3.591508 0.000000 6 Cl 2.021144 2.021144 3.591508 3.591508 3.219389 7 Cl 2.168590 4.091278 6.246540 3.694258 3.436440 8 Cl 4.091278 2.168590 3.694258 6.246540 3.436440 6 7 8 6 Cl 0.000000 7 Cl 3.436440 0.000000 8 Cl 3.436440 4.923605 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.222252 0.447140 2 13 0 0.000000 -1.222252 0.447140 3 35 0 0.000000 -2.576539 -1.465927 4 35 0 0.000000 2.576539 -1.465927 5 17 0 1.609694 0.000000 0.449604 6 17 0 -1.609694 0.000000 0.449604 7 17 0 0.000000 2.461802 2.226550 8 17 0 0.000000 -2.461802 2.226550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672707 0.2915376 0.2234255 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 882.7903065491 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31741103 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.165583758 0.000000000 0.003188313 2 13 -0.165583758 0.000000000 0.003188313 3 35 0.009094915 0.000000000 0.006084726 4 35 -0.009094915 0.000000000 0.006084726 5 17 0.000000000 -0.095996957 0.000644752 6 17 0.000000000 0.095996957 0.000644752 7 17 -0.012547616 0.000000000 -0.009917790 8 17 0.012547616 0.000000000 -0.009917790 ------------------------------------------------------------------- Cartesian Forces: Max 0.165583758 RMS 0.055542420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081750696 RMS 0.033272685 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09441121 RMS(Int)= 0.09280940 Iteration 2 RMS(Cart)= 0.05905706 RMS(Int)= 0.02416130 Iteration 3 RMS(Cart)= 0.02141527 RMS(Int)= 0.00107288 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00107288 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107288 ClnCor: largest displacement from symmetrization is 2.47D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42935 -0.01022 -0.04609 0.00000 -0.04609 4.38326 R2 3.81941 0.08175 0.47733 0.00000 0.47733 4.29673 R3 3.81941 0.08175 0.47733 0.00000 0.47733 4.29673 R4 4.09804 -0.01531 -0.07131 0.00000 -0.07131 4.02673 R5 4.42935 -0.01022 -0.04609 0.00000 -0.04609 4.38326 R6 3.81941 0.08175 0.47733 0.00000 0.47733 4.29673 R7 3.81941 0.08175 0.47733 0.00000 0.47733 4.29673 R8 4.09804 -0.01531 -0.07131 0.00000 -0.07131 4.02673 A1 1.92880 0.00957 -0.03330 0.00000 -0.03419 1.89461 A2 1.92880 0.00957 -0.03330 0.00000 -0.03419 1.89461 A3 1.91713 0.00786 0.00148 0.00000 -0.00167 1.91546 A4 1.84273 -0.04601 0.14380 0.00000 0.14386 1.98658 A5 1.92267 0.00873 -0.03625 0.00000 -0.03666 1.88602 A6 1.92267 0.00873 -0.03625 0.00000 -0.03666 1.88602 A7 1.92880 0.00957 -0.03330 0.00000 -0.03419 1.89461 A8 1.92880 0.00957 -0.03330 0.00000 -0.03419 1.89461 A9 1.91713 0.00786 0.00148 0.00000 -0.00167 1.91546 A10 1.84273 -0.04601 0.14380 0.00000 0.14386 1.98658 A11 1.92267 0.00873 -0.03625 0.00000 -0.03666 1.88602 A12 1.92267 0.00873 -0.03625 0.00000 -0.03666 1.88602 A13 1.29886 0.04600 -0.14380 0.00000 -0.14386 1.15500 A14 1.29886 0.04600 -0.14380 0.00000 -0.14386 1.15500 D1 -2.08347 0.01075 -0.02533 0.00000 -0.02408 -2.10756 D2 0.00253 0.00023 0.00156 0.00000 0.00181 0.00434 D3 2.07802 -0.01125 0.02272 0.00000 0.02123 2.09925 D4 2.08347 -0.01075 0.02533 0.00000 0.02408 2.10756 D5 -0.00253 -0.00023 -0.00156 0.00000 -0.00181 -0.00434 D6 -2.07802 0.01125 -0.02272 0.00000 -0.02123 -2.09925 D7 2.08347 -0.01075 0.02533 0.00000 0.02408 2.10756 D8 -0.00253 -0.00023 -0.00156 0.00000 -0.00181 -0.00434 D9 -2.07802 0.01125 -0.02272 0.00000 -0.02123 -2.09925 D10 -2.08347 0.01075 -0.02533 0.00000 -0.02408 -2.10756 D11 0.00253 0.00023 0.00156 0.00000 0.00181 0.00434 D12 2.07802 -0.01125 0.02272 0.00000 0.02123 2.09925 Item Value Threshold Converged? Maximum Force 0.081751 0.000450 NO RMS Force 0.033273 0.000300 NO Maximum Displacement 0.558042 0.001800 NO RMS Displacement 0.136821 0.001200 NO Predicted change in Energy=-7.984850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.241302 0.000000 0.457141 2 13 0 -1.241302 0.000000 0.457141 3 35 0 -2.586322 0.000000 -1.432596 4 35 0 2.586322 0.000000 -1.432596 5 17 0 0.000000 -1.904997 0.461655 6 17 0 0.000000 1.904997 0.461655 7 17 0 2.457745 0.000000 2.206659 8 17 0 -2.457745 0.000000 2.206659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482604 0.000000 3 Br 4.268701 2.319522 0.000000 4 Br 2.319522 4.268701 5.172643 0.000000 5 Cl 2.273734 2.273734 3.729110 3.729110 0.000000 6 Cl 2.273734 2.273734 3.729110 3.729110 3.809995 7 Cl 2.130855 4.091914 6.219870 3.641525 3.565748 8 Cl 4.091914 2.130855 3.641525 6.219870 3.565748 6 7 8 6 Cl 0.000000 7 Cl 3.565748 0.000000 8 Cl 3.565748 4.915490 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.241302 0.442954 2 13 0 0.000000 -1.241302 0.442954 3 35 0 0.000000 -2.586322 -1.446783 4 35 0 0.000000 2.586322 -1.446783 5 17 0 1.904997 0.000000 0.447469 6 17 0 -1.904997 0.000000 0.447469 7 17 0 0.000000 2.457745 2.192472 8 17 0 0.000000 -2.457745 2.192472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5354465 0.2784164 0.2244705 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9738005660 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35765394 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.086077208 0.000000000 -0.000142539 2 13 -0.086077208 0.000000000 -0.000142539 3 35 0.009333513 0.000000000 0.002173527 4 35 -0.009333513 0.000000000 0.002173527 5 17 0.000000000 0.020648601 0.000447360 6 17 0.000000000 -0.020648601 0.000447360 7 17 -0.010442469 0.000000000 -0.002478348 8 17 0.010442469 0.000000000 -0.002478348 ------------------------------------------------------------------- Cartesian Forces: Max 0.086077208 RMS 0.025889021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061231245 RMS 0.023574177 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08887 0.10120 0.13152 0.14432 Eigenvalues --- 0.16585 0.17088 0.17281 0.18528 0.18828 Eigenvalues --- 0.21408 0.21408 0.21462 0.21462 0.27575 Eigenvalues --- 2.18036 2.72848 2.84247 RFO step: Lambda=-6.11997899D-02 EMin= 8.88082685D-02 Quartic linear search produced a step of -0.23323. Iteration 1 RMS(Cart)= 0.12877603 RMS(Int)= 0.01020441 Iteration 2 RMS(Cart)= 0.01281384 RMS(Int)= 0.00177414 Iteration 3 RMS(Cart)= 0.00009720 RMS(Int)= 0.00177293 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177293 ClnCor: largest displacement from symmetrization is 3.58D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38326 -0.00718 0.01075 -0.05105 -0.04030 4.34296 R2 4.29673 0.00945 -0.11133 0.05123 -0.06010 4.23664 R3 4.29673 0.00945 -0.11133 0.05123 -0.06010 4.23664 R4 4.02673 -0.00800 0.01663 -0.04256 -0.02592 4.00081 R5 4.38326 -0.00718 0.01075 -0.05105 -0.04030 4.34296 R6 4.29673 0.00945 -0.11133 0.05123 -0.06010 4.23664 R7 4.29673 0.00945 -0.11133 0.05123 -0.06010 4.23664 R8 4.02673 -0.00800 0.01663 -0.04256 -0.02592 4.00081 A1 1.89461 0.01296 0.00797 0.03429 0.03935 1.93396 A2 1.89461 0.01296 0.00797 0.03429 0.03935 1.93396 A3 1.91546 0.01281 0.00039 0.06299 0.05969 1.97515 A4 1.98658 -0.06123 -0.03355 -0.18723 -0.22209 1.76449 A5 1.88602 0.01210 0.00855 0.03114 0.03660 1.92261 A6 1.88602 0.01210 0.00855 0.03114 0.03660 1.92261 A7 1.89461 0.01296 0.00797 0.03429 0.03935 1.93396 A8 1.89461 0.01296 0.00797 0.03429 0.03935 1.93396 A9 1.91546 0.01281 0.00039 0.06299 0.05969 1.97515 A10 1.98658 -0.06123 -0.03355 -0.18723 -0.22209 1.76449 A11 1.88602 0.01210 0.00855 0.03114 0.03660 1.92261 A12 1.88602 0.01210 0.00855 0.03114 0.03660 1.92261 A13 1.15500 0.06123 0.03355 0.18723 0.22209 1.37709 A14 1.15500 0.06123 0.03355 0.18723 0.22209 1.37709 D1 -2.10756 0.01455 0.00562 0.05525 0.06110 -2.04646 D2 0.00434 0.00015 -0.00042 0.00057 0.00002 0.00436 D3 2.09925 -0.01481 -0.00495 -0.05665 -0.06170 2.03755 D4 2.10756 -0.01455 -0.00562 -0.05525 -0.06110 2.04646 D5 -0.00434 -0.00015 0.00042 -0.00057 -0.00002 -0.00436 D6 -2.09925 0.01481 0.00495 0.05665 0.06170 -2.03755 D7 2.10756 -0.01455 -0.00562 -0.05525 -0.06110 2.04646 D8 -0.00434 -0.00015 0.00042 -0.00057 -0.00002 -0.00436 D9 -2.09925 0.01481 0.00495 0.05665 0.06170 -2.03755 D10 -2.10756 0.01455 0.00562 0.05525 0.06110 -2.04646 D11 0.00434 0.00015 -0.00042 0.00057 0.00002 0.00436 D12 2.09925 -0.01481 -0.00495 -0.05665 -0.06170 2.03755 Item Value Threshold Converged? Maximum Force 0.061231 0.000450 NO RMS Force 0.023574 0.000300 NO Maximum Displacement 0.346301 0.001800 NO RMS Displacement 0.139830 0.001200 NO Predicted change in Energy=-3.748319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424556 0.000000 0.455754 2 13 0 -1.424556 0.000000 0.455754 3 35 0 -2.702941 0.000000 -1.454074 4 35 0 2.702941 0.000000 -1.454074 5 17 0 0.000000 -1.731149 0.460551 6 17 0 0.000000 1.731149 0.460551 7 17 0 2.578717 0.000000 2.230629 8 17 0 -2.578717 0.000000 2.230629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849113 0.000000 3 Br 4.547931 2.298197 0.000000 4 Br 2.298197 4.547931 5.405883 0.000000 5 Cl 2.241933 2.241933 3.737454 3.737454 0.000000 6 Cl 2.241933 2.241933 3.737454 3.737454 3.462299 7 Cl 2.117137 4.379084 6.439949 3.686796 3.574889 8 Cl 4.379084 2.117137 3.686796 6.439949 3.574889 6 7 8 6 Cl 0.000000 7 Cl 3.574889 0.000000 8 Cl 3.574889 5.157433 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.424556 0.446214 2 13 0 0.000000 -1.424556 0.446214 3 35 0 0.000000 -2.702941 -1.463614 4 35 0 0.000000 2.702941 -1.463614 5 17 0 1.731149 0.000000 0.451011 6 17 0 -1.731149 0.000000 0.451011 7 17 0 0.000000 2.578717 2.221089 8 17 0 0.000000 -2.578717 2.221089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513907 0.2608659 0.2075754 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 837.8700655350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40159236 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.043267703 0.000000000 0.000916176 2 13 -0.043267703 0.000000000 0.000916176 3 35 0.005347437 0.000000000 0.000690539 4 35 -0.005347437 0.000000000 0.000690539 5 17 0.000000000 0.003075059 0.000116806 6 17 0.000000000 -0.003075059 0.000116806 7 17 -0.006555004 0.000000000 -0.001723521 8 17 0.006555004 0.000000000 -0.001723521 ------------------------------------------------------------------- Cartesian Forces: Max 0.043267703 RMS 0.012771758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023804388 RMS 0.009875515 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5448D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08909 0.10120 0.12619 0.14476 Eigenvalues --- 0.16390 0.17088 0.17789 0.18363 0.19495 Eigenvalues --- 0.19767 0.19767 0.19828 0.19828 0.25446 Eigenvalues --- 2.37896 2.66059 2.84247 RFO step: Lambda=-2.69695988D-03 EMin= 8.88082685D-02 Quartic linear search produced a step of 1.04103. Iteration 1 RMS(Cart)= 0.11345214 RMS(Int)= 0.01279537 Iteration 2 RMS(Cart)= 0.01672253 RMS(Int)= 0.00472512 Iteration 3 RMS(Cart)= 0.00014077 RMS(Int)= 0.00472361 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00472361 ClnCor: largest displacement from symmetrization is 6.22D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34296 -0.00355 -0.04195 -0.02686 -0.06882 4.27415 R2 4.23664 0.00878 -0.06256 0.03126 -0.03130 4.20534 R3 4.23664 0.00878 -0.06256 0.03126 -0.03130 4.20534 R4 4.00081 -0.00502 -0.02699 -0.02291 -0.04990 3.95091 R5 4.34296 -0.00355 -0.04195 -0.02686 -0.06882 4.27415 R6 4.23664 0.00878 -0.06256 0.03126 -0.03130 4.20534 R7 4.23664 0.00878 -0.06256 0.03126 -0.03130 4.20534 R8 4.00081 -0.00502 -0.02699 -0.02291 -0.04990 3.95091 A1 1.93396 0.00329 0.04096 -0.01488 0.01798 1.95194 A2 1.93396 0.00329 0.04096 -0.01488 0.01798 1.95194 A3 1.97515 0.00815 0.06214 0.04819 0.10160 2.07675 A4 1.76449 -0.02380 -0.23120 0.00562 -0.22919 1.53531 A5 1.92261 0.00290 0.03810 -0.01496 0.01483 1.93744 A6 1.92261 0.00290 0.03810 -0.01496 0.01483 1.93744 A7 1.93396 0.00329 0.04096 -0.01488 0.01798 1.95194 A8 1.93396 0.00329 0.04096 -0.01488 0.01798 1.95194 A9 1.97515 0.00815 0.06214 0.04819 0.10160 2.07675 A10 1.76449 -0.02380 -0.23120 0.00562 -0.22919 1.53531 A11 1.92261 0.00290 0.03810 -0.01496 0.01483 1.93744 A12 1.92261 0.00290 0.03810 -0.01496 0.01483 1.93744 A13 1.37709 0.02380 0.23120 -0.00562 0.22919 1.60628 A14 1.37709 0.02380 0.23120 -0.00562 0.22919 1.60628 D1 -2.04646 0.00746 0.06360 0.01943 0.08178 -1.96468 D2 0.00436 0.00000 0.00002 -0.00091 -0.00112 0.00324 D3 2.03755 -0.00763 -0.06423 -0.02110 -0.08384 1.95371 D4 2.04646 -0.00746 -0.06360 -0.01943 -0.08178 1.96468 D5 -0.00436 0.00000 -0.00002 0.00091 0.00112 -0.00324 D6 -2.03755 0.00763 0.06423 0.02110 0.08384 -1.95371 D7 2.04646 -0.00746 -0.06360 -0.01943 -0.08178 1.96468 D8 -0.00436 0.00000 -0.00002 0.00091 0.00112 -0.00324 D9 -2.03755 0.00763 0.06423 0.02110 0.08384 -1.95371 D10 -2.04646 0.00746 0.06360 0.01943 0.08178 -1.96468 D11 0.00436 0.00000 0.00002 -0.00091 -0.00112 0.00324 D12 2.03755 -0.00763 -0.06423 -0.02110 -0.08384 1.95371 Item Value Threshold Converged? Maximum Force 0.023804 0.000450 NO RMS Force 0.009876 0.000300 NO Maximum Displacement 0.351007 0.001800 NO RMS Displacement 0.126737 0.001200 NO Predicted change in Energy=-5.629844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.601243 0.000000 0.454388 2 13 0 -1.601243 0.000000 0.454388 3 35 0 -2.766156 0.000000 -1.484332 4 35 0 2.766156 0.000000 -1.484332 5 17 0 0.000000 -1.545405 0.457991 6 17 0 0.000000 1.545405 0.457991 7 17 0 2.646955 0.000000 2.264812 8 17 0 -2.646955 0.000000 2.264812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202486 0.000000 3 Br 4.778369 2.261782 0.000000 4 Br 2.261782 4.778369 5.532312 0.000000 5 Cl 2.225369 2.225369 3.716519 3.716519 0.000000 6 Cl 2.225369 2.225369 3.716519 3.716519 3.090809 7 Cl 2.090729 4.617880 6.584668 3.751038 3.557984 8 Cl 4.617880 2.090729 3.751038 6.584668 3.557984 6 7 8 6 Cl 0.000000 7 Cl 3.557984 0.000000 8 Cl 3.557984 5.293909 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.601243 0.451424 2 13 0 0.000000 -1.601243 0.451424 3 35 0 0.000000 -2.766156 -1.487296 4 35 0 0.000000 2.766156 -1.487296 5 17 0 1.545405 0.000000 0.455026 6 17 0 -1.545405 0.000000 0.455026 7 17 0 0.000000 2.646955 2.261848 8 17 0 0.000000 -2.646955 2.261848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5626151 0.2522976 0.1968513 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 838.8591284573 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41169766 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.013604832 0.000000000 0.001939370 2 13 -0.013604832 0.000000000 0.001939370 3 35 -0.001550985 0.000000000 -0.004165926 4 35 0.001550985 0.000000000 -0.004165926 5 17 0.000000000 -0.025325299 -0.000077537 6 17 0.000000000 0.025325299 -0.000077537 7 17 0.000358967 0.000000000 0.002304093 8 17 -0.000358967 0.000000000 0.002304093 ------------------------------------------------------------------- Cartesian Forces: Max 0.025325299 RMS 0.008443082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014375255 RMS 0.005695276 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 6 7 DE= -1.01D-02 DEPred=-5.63D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6600D+00 Trust test= 1.79D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08986 0.10118 0.11558 0.15480 Eigenvalues --- 0.16197 0.17088 0.17845 0.17845 0.17898 Eigenvalues --- 0.17898 0.17991 0.20158 0.20415 0.24540 Eigenvalues --- 2.53395 2.56180 2.84248 RFO step: Lambda=-4.52773877D-03 EMin= 8.88082685D-02 Quartic linear search produced a step of -0.23333. Iteration 1 RMS(Cart)= 0.03214403 RMS(Int)= 0.00082785 Iteration 2 RMS(Cart)= 0.00091101 RMS(Int)= 0.00067128 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00067128 ClnCor: largest displacement from symmetrization is 1.87D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27415 0.00437 0.01606 0.01780 0.03385 4.30800 R2 4.20534 0.01438 0.00730 0.07799 0.08529 4.29063 R3 4.20534 0.01438 0.00730 0.07799 0.08529 4.29063 R4 3.95091 0.00217 0.01164 -0.00661 0.00504 3.95594 R5 4.27415 0.00437 0.01606 0.01780 0.03385 4.30800 R6 4.20534 0.01438 0.00730 0.07799 0.08529 4.29063 R7 4.20534 0.01438 0.00730 0.07799 0.08529 4.29063 R8 3.95091 0.00217 0.01164 -0.00661 0.00504 3.95594 A1 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A2 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A3 2.07675 0.00176 -0.02371 0.02687 0.00393 2.08068 A4 1.53531 0.00691 0.05348 -0.00823 0.04586 1.58117 A5 1.93744 -0.00181 -0.00346 -0.00762 -0.00990 1.92754 A6 1.93744 -0.00181 -0.00346 -0.00762 -0.00990 1.92754 A7 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A8 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A9 2.07675 0.00176 -0.02371 0.02687 0.00393 2.08068 A10 1.53531 0.00691 0.05348 -0.00823 0.04586 1.58117 A11 1.93744 -0.00181 -0.00346 -0.00762 -0.00990 1.92754 A12 1.93744 -0.00181 -0.00346 -0.00762 -0.00990 1.92754 A13 1.60628 -0.00691 -0.05348 0.00823 -0.04586 1.56042 A14 1.60628 -0.00691 -0.05348 0.00823 -0.04586 1.56042 D1 -1.96468 -0.00056 -0.01908 0.01187 -0.00677 -1.97145 D2 0.00324 -0.00006 0.00026 -0.00027 0.00002 0.00326 D3 1.95371 0.00054 0.01956 -0.01265 0.00644 1.96015 D4 1.96468 0.00056 0.01908 -0.01187 0.00677 1.97145 D5 -0.00324 0.00006 -0.00026 0.00027 -0.00002 -0.00326 D6 -1.95371 -0.00054 -0.01956 0.01265 -0.00644 -1.96015 D7 1.96468 0.00056 0.01908 -0.01187 0.00677 1.97145 D8 -0.00324 0.00006 -0.00026 0.00027 -0.00002 -0.00326 D9 -1.95371 -0.00054 -0.01956 0.01265 -0.00644 -1.96015 D10 -1.96468 -0.00056 -0.01908 0.01187 -0.00677 -1.97145 D11 0.00324 -0.00006 0.00026 -0.00027 0.00002 0.00326 D12 1.95371 0.00054 0.01956 -0.01265 0.00644 1.96015 Item Value Threshold Converged? Maximum Force 0.014375 0.000450 NO RMS Force 0.005695 0.000300 NO Maximum Displacement 0.129232 0.001800 NO RMS Displacement 0.032482 0.001200 NO Predicted change in Energy=-3.441979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.597136 0.000000 0.457692 2 13 0 -1.597136 0.000000 0.457692 3 35 0 -2.767419 0.000000 -1.498697 4 35 0 2.767419 0.000000 -1.498697 5 17 0 0.000000 -1.613791 0.461390 6 17 0 0.000000 1.613791 0.461390 7 17 0 2.640626 0.000000 2.272474 8 17 0 -2.640626 0.000000 2.272474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194273 0.000000 3 Br 4.782969 2.279697 0.000000 4 Br 2.279697 4.782969 5.534837 0.000000 5 Cl 2.270502 2.270502 3.755645 3.755645 0.000000 6 Cl 2.270502 2.270502 3.755645 3.755645 3.227583 7 Cl 2.093395 4.609996 6.593078 3.773301 3.585701 8 Cl 4.609996 2.093395 3.773301 6.593078 3.585701 6 7 8 6 Cl 0.000000 7 Cl 3.585701 0.000000 8 Cl 3.585701 5.281252 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.597136 0.458042 2 13 0 0.000000 -1.597136 0.458042 3 35 0 0.000000 -2.767419 -1.498347 4 35 0 0.000000 2.767419 -1.498347 5 17 0 1.613791 0.000000 0.461740 6 17 0 -1.613791 0.000000 0.461740 7 17 0 0.000000 2.640626 2.272824 8 17 0 0.000000 -2.640626 2.272824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476558 0.2506505 0.1962795 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.0551983200 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41563922 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.008251066 0.000000000 -0.001057386 2 13 -0.008251066 0.000000000 -0.001057386 3 35 0.001276291 0.000000000 0.000148836 4 35 -0.001276291 0.000000000 0.000148836 5 17 0.000000000 -0.005853087 -0.000198587 6 17 0.000000000 0.005853087 -0.000198587 7 17 -0.000521737 0.000000000 0.001107136 8 17 0.000521737 0.000000000 0.001107136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251066 RMS 0.002981125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004349546 RMS 0.001677070 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.94D-03 DEPred=-3.44D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0776D-01 Trust test= 1.15D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08713 0.08881 0.09771 0.10128 0.13993 Eigenvalues --- 0.15906 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18259 0.18259 0.19888 0.20267 0.24491 Eigenvalues --- 2.52054 2.59315 2.84248 RFO step: Lambda=-6.67811902D-04 EMin= 8.71264411D-02 Quartic linear search produced a step of 0.29756. Iteration 1 RMS(Cart)= 0.01389691 RMS(Int)= 0.00010277 Iteration 2 RMS(Cart)= 0.00010412 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002300 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30800 -0.00078 0.01007 -0.02332 -0.01325 4.29475 R2 4.29063 0.00435 0.02538 0.02284 0.04822 4.33884 R3 4.29063 0.00435 0.02538 0.02284 0.04822 4.33884 R4 3.95594 0.00070 0.00150 -0.00062 0.00088 3.95683 R5 4.30800 -0.00078 0.01007 -0.02332 -0.01325 4.29475 R6 4.29063 0.00435 0.02538 0.02284 0.04822 4.33884 R7 4.29063 0.00435 0.02538 0.02284 0.04822 4.33884 R8 3.95594 0.00070 0.00150 -0.00062 0.00088 3.95683 A1 1.94175 -0.00069 -0.00303 -0.00408 -0.00716 1.93459 A2 1.94175 -0.00069 -0.00303 -0.00408 -0.00716 1.93459 A3 2.08068 0.00200 0.00117 0.02179 0.02293 2.10361 A4 1.58117 -0.00041 0.01365 -0.01911 -0.00548 1.57569 A5 1.92754 -0.00045 -0.00295 -0.00271 -0.00569 1.92185 A6 1.92754 -0.00045 -0.00295 -0.00271 -0.00569 1.92185 A7 1.94175 -0.00069 -0.00303 -0.00408 -0.00716 1.93459 A8 1.94175 -0.00069 -0.00303 -0.00408 -0.00716 1.93459 A9 2.08068 0.00200 0.00117 0.02179 0.02293 2.10361 A10 1.58117 -0.00041 0.01365 -0.01911 -0.00548 1.57569 A11 1.92754 -0.00045 -0.00295 -0.00271 -0.00569 1.92185 A12 1.92754 -0.00045 -0.00295 -0.00271 -0.00569 1.92185 A13 1.56042 0.00041 -0.01365 0.01911 0.00548 1.56590 A14 1.56042 0.00041 -0.01365 0.01911 0.00548 1.56590 D1 -1.97145 0.00091 -0.00201 0.01219 0.01016 -1.96128 D2 0.00326 -0.00014 0.00001 -0.00114 -0.00112 0.00213 D3 1.96015 -0.00086 0.00192 -0.01227 -0.01035 1.94980 D4 1.97145 -0.00091 0.00201 -0.01219 -0.01016 1.96128 D5 -0.00326 0.00014 -0.00001 0.00114 0.00112 -0.00213 D6 -1.96015 0.00086 -0.00192 0.01227 0.01035 -1.94980 D7 1.97145 -0.00091 0.00201 -0.01219 -0.01016 1.96128 D8 -0.00326 0.00014 -0.00001 0.00114 0.00112 -0.00213 D9 -1.96015 0.00086 -0.00192 0.01227 0.01035 -1.94980 D10 -1.97145 0.00091 -0.00201 0.01219 0.01016 -1.96128 D11 0.00326 -0.00014 0.00001 -0.00114 -0.00112 0.00213 D12 1.96015 -0.00086 0.00192 -0.01227 -0.01035 1.94980 Item Value Threshold Converged? Maximum Force 0.004350 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.042357 0.001800 NO RMS Displacement 0.013860 0.001200 NO Predicted change in Energy=-4.986054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.619551 0.000000 0.456961 2 13 0 -1.619551 0.000000 0.456961 3 35 0 -2.763029 0.000000 -1.507105 4 35 0 2.763029 0.000000 -1.507105 5 17 0 0.000000 -1.627497 0.459410 6 17 0 0.000000 1.627497 0.459410 7 17 0 2.643111 0.000000 2.283593 8 17 0 -2.643111 0.000000 2.283593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239102 0.000000 3 Br 4.802558 2.272685 0.000000 4 Br 2.272685 4.802558 5.526057 0.000000 5 Cl 2.296018 2.296018 3.761683 3.761683 0.000000 6 Cl 2.296018 2.296018 3.761683 3.761683 3.254994 7 Cl 2.093863 4.637550 6.602707 3.792595 3.600337 8 Cl 4.637550 2.093863 3.792595 6.602707 3.600337 6 7 8 6 Cl 0.000000 7 Cl 3.600337 0.000000 8 Cl 3.600337 5.286223 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619551 0.459121 2 13 0 0.000000 -1.619551 0.459121 3 35 0 0.000000 -2.763029 -1.504945 4 35 0 0.000000 2.763029 -1.504945 5 17 0 1.627497 0.000000 0.461570 6 17 0 -1.627497 0.000000 0.461570 7 17 0 0.000000 2.643111 2.285754 8 17 0 0.000000 -2.643111 2.285754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415591 0.2501438 0.1956519 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6822842716 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41622543 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000978553 0.000000000 0.000485718 2 13 -0.000978553 0.000000000 0.000485718 3 35 0.000118087 0.000000000 -0.000768287 4 35 -0.000118087 0.000000000 -0.000768287 5 17 0.000000000 -0.000065653 -0.000076795 6 17 0.000000000 0.000065653 -0.000076795 7 17 -0.000392950 0.000000000 0.000359365 8 17 0.000392950 0.000000000 0.000359365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978553 RMS 0.000417478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993394 RMS 0.000397112 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 Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.86D-04 DEPred=-4.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2870D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07230 0.08881 0.09598 0.10125 0.13426 Eigenvalues --- 0.16009 0.17088 0.17206 0.18136 0.18136 Eigenvalues --- 0.18184 0.18184 0.19988 0.20330 0.24995 Eigenvalues --- 2.53220 2.59570 2.84248 RFO step: Lambda=-4.03597672D-05 EMin= 7.23015495D-02 Quartic linear search produced a step of 0.13803. Iteration 1 RMS(Cart)= 0.00531295 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29475 0.00060 -0.00183 0.00867 0.00684 4.30160 R2 4.33884 0.00019 0.00666 -0.00028 0.00638 4.34522 R3 4.33884 0.00019 0.00666 -0.00028 0.00638 4.34522 R4 3.95683 0.00012 0.00012 0.00013 0.00025 3.95708 R5 4.29475 0.00060 -0.00183 0.00867 0.00684 4.30160 R6 4.33884 0.00019 0.00666 -0.00028 0.00638 4.34522 R7 4.33884 0.00019 0.00666 -0.00028 0.00638 4.34522 R8 3.95683 0.00012 0.00012 0.00013 0.00025 3.95708 A1 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A2 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A3 2.10361 0.00099 0.00316 0.00605 0.00921 2.11282 A4 1.57569 -0.00026 -0.00076 -0.00372 -0.00449 1.57120 A5 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A6 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A7 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A8 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A9 2.10361 0.00099 0.00316 0.00605 0.00921 2.11282 A10 1.57569 -0.00026 -0.00076 -0.00372 -0.00449 1.57120 A11 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A12 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A13 1.56590 0.00026 0.00076 0.00372 0.00449 1.57039 A14 1.56590 0.00026 0.00076 0.00372 0.00449 1.57039 D1 -1.96128 0.00044 0.00140 0.00290 0.00429 -1.95700 D2 0.00213 -0.00005 -0.00016 -0.00036 -0.00051 0.00162 D3 1.94980 -0.00046 -0.00143 -0.00327 -0.00469 1.94511 D4 1.96128 -0.00044 -0.00140 -0.00290 -0.00429 1.95700 D5 -0.00213 0.00005 0.00016 0.00036 0.00051 -0.00162 D6 -1.94980 0.00046 0.00143 0.00327 0.00469 -1.94511 D7 1.96128 -0.00044 -0.00140 -0.00290 -0.00429 1.95700 D8 -0.00213 0.00005 0.00016 0.00036 0.00051 -0.00162 D9 -1.94980 0.00046 0.00143 0.00327 0.00469 -1.94511 D10 -1.96128 0.00044 0.00140 0.00290 0.00429 -1.95700 D11 0.00213 -0.00005 -0.00016 -0.00036 -0.00051 0.00162 D12 1.94980 -0.00046 -0.00143 -0.00327 -0.00469 1.94511 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.013858 0.001800 NO RMS Displacement 0.005311 0.001200 NO Predicted change in Energy=-2.791688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625585 0.000000 0.457990 2 13 0 -1.625585 0.000000 0.457990 3 35 0 -2.761850 0.000000 -1.514439 4 35 0 2.761850 0.000000 -1.514439 5 17 0 0.000000 -1.626247 0.459856 6 17 0 0.000000 1.626247 0.459856 7 17 0 2.640750 0.000000 2.289452 8 17 0 -2.640750 0.000000 2.289452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251170 0.000000 3 Br 4.810412 2.276307 0.000000 4 Br 2.276307 4.810412 5.523701 0.000000 5 Cl 2.299393 2.299393 3.764350 3.764350 0.000000 6 Cl 2.299393 2.299393 3.764350 3.764350 3.252494 7 Cl 2.093994 4.642830 6.607396 3.805817 3.600787 8 Cl 4.642830 2.093994 3.805817 6.607396 3.600787 6 7 8 6 Cl 0.000000 7 Cl 3.600787 0.000000 8 Cl 3.600787 5.281501 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625585 0.461810 2 13 0 0.000000 -1.625585 0.461810 3 35 0 0.000000 -2.761850 -1.510618 4 35 0 0.000000 2.761850 -1.510618 5 17 0 1.626247 0.000000 0.463676 6 17 0 -1.626247 0.000000 0.463676 7 17 0 0.000000 2.640750 2.293272 8 17 0 0.000000 -2.640750 2.293272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386245 0.2502835 0.1953097 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9825812812 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41625421 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000124780 0.000000000 -0.000233621 2 13 -0.000124780 0.000000000 -0.000233621 3 35 0.000430072 0.000000000 0.000268429 4 35 -0.000430072 0.000000000 0.000268429 5 17 0.000000000 0.000196615 -0.000092948 6 17 0.000000000 -0.000196615 -0.000092948 7 17 -0.000234277 0.000000000 0.000058140 8 17 0.000234277 0.000000000 0.000058140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430072 RMS 0.000189896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472753 RMS 0.000235280 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 6 7 8 9 10 DE= -2.88D-05 DEPred=-2.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4000D+00 7.9810D-02 Trust test= 1.03D+00 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05802 0.08881 0.10121 0.11886 0.13240 Eigenvalues --- 0.16066 0.17088 0.17168 0.18091 0.18091 Eigenvalues --- 0.18136 0.18136 0.20081 0.20362 0.25057 Eigenvalues --- 2.53636 2.59435 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23933326D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01087 -0.01087 Iteration 1 RMS(Cart)= 0.00269598 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30160 -0.00045 0.00007 -0.00360 -0.00352 4.29808 R2 4.34522 -0.00026 0.00007 0.00018 0.00024 4.34547 R3 4.34522 -0.00026 0.00007 0.00018 0.00024 4.34547 R4 3.95708 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R5 4.30160 -0.00045 0.00007 -0.00360 -0.00352 4.29808 R6 4.34522 -0.00026 0.00007 0.00018 0.00024 4.34547 R7 4.34522 -0.00026 0.00007 0.00018 0.00024 4.34547 R8 3.95708 -0.00006 0.00000 -0.00027 -0.00026 3.95681 A1 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93077 A2 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93077 A3 2.11282 0.00047 0.00010 0.00350 0.00360 2.11642 A4 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A5 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A6 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A7 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93077 A8 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93077 A9 2.11282 0.00047 0.00010 0.00350 0.00360 2.11642 A10 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A11 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A12 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A13 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A14 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 D1 -1.95700 0.00015 0.00005 0.00124 0.00128 -1.95571 D2 0.00162 -0.00006 -0.00001 -0.00046 -0.00047 0.00116 D3 1.94511 -0.00015 -0.00005 -0.00154 -0.00159 1.94352 D4 1.95700 -0.00015 -0.00005 -0.00124 -0.00128 1.95571 D5 -0.00162 0.00006 0.00001 0.00046 0.00047 -0.00116 D6 -1.94511 0.00015 0.00005 0.00154 0.00159 -1.94352 D7 1.95700 -0.00015 -0.00005 -0.00124 -0.00128 1.95571 D8 -0.00162 0.00006 0.00001 0.00046 0.00047 -0.00116 D9 -1.94511 0.00015 0.00005 0.00154 0.00159 -1.94352 D10 -1.95700 0.00015 0.00005 0.00124 0.00128 -1.95571 D11 0.00162 -0.00006 -0.00001 -0.00046 -0.00047 0.00116 D12 1.94511 -0.00015 -0.00005 -0.00154 -0.00159 1.94352 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.008625 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-5.119862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.625606 0.000000 0.457833 2 13 0 -1.625606 0.000000 0.457833 3 35 0 -2.757286 0.000000 -1.515082 4 35 0 2.757286 0.000000 -1.515082 5 17 0 0.000000 -1.626410 0.459163 6 17 0 0.000000 1.626410 0.459163 7 17 0 2.637498 0.000000 2.290945 8 17 0 -2.637498 0.000000 2.290945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251211 0.000000 3 Br 4.806468 2.274444 0.000000 4 Br 2.274444 4.806468 5.514573 0.000000 5 Cl 2.299523 2.299523 3.761048 3.761048 0.000000 6 Cl 2.299523 2.299523 3.761048 3.761048 3.252820 7 Cl 2.093854 4.640512 6.602237 3.807911 3.599587 8 Cl 4.640512 2.093854 3.807911 6.602237 3.599587 6 7 8 6 Cl 0.000000 7 Cl 3.599587 0.000000 8 Cl 3.599587 5.274995 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625606 0.461786 2 13 0 0.000000 -1.625606 0.461786 3 35 0 0.000000 -2.757286 -1.511128 4 35 0 0.000000 2.757286 -1.511128 5 17 0 1.626410 0.000000 0.463117 6 17 0 -1.626410 0.000000 0.463117 7 17 0 0.000000 2.637498 2.294899 8 17 0 0.000000 -2.637498 2.294899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381862 0.2509217 0.1956459 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2053099824 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626116 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000275805 0.000000000 0.000096175 2 13 0.000275805 0.000000000 0.000096175 3 35 0.000093722 0.000000000 -0.000089995 4 35 -0.000093722 0.000000000 -0.000089995 5 17 0.000000000 0.000180912 -0.000057745 6 17 0.000000000 -0.000180912 -0.000057745 7 17 -0.000127295 0.000000000 0.000051565 8 17 0.000127295 0.000000000 0.000051565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275805 RMS 0.000114429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263787 RMS 0.000147413 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 6 7 8 9 10 11 DE= -6.95D-06 DEPred=-5.12D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 2.4000D+00 2.6947D-02 Trust test= 1.36D+00 RLast= 8.98D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05630 0.08881 0.10154 0.11564 0.13719 Eigenvalues --- 0.16076 0.16175 0.17088 0.17583 0.18089 Eigenvalues --- 0.18089 0.18131 0.18131 0.20248 0.20368 Eigenvalues --- 2.53672 2.59442 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.16970385D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55092 -0.51888 -0.03205 Iteration 1 RMS(Cart)= 0.00351393 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29808 0.00003 -0.00172 0.00150 -0.00022 4.29785 R2 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R3 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R4 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R5 4.29808 0.00003 -0.00172 0.00150 -0.00022 4.29785 R6 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R7 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R8 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 A1 1.93077 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A2 1.93077 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A3 2.11642 0.00026 0.00228 0.00133 0.00361 2.12003 A4 1.57129 0.00022 -0.00010 0.00124 0.00114 1.57243 A5 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A6 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A7 1.93077 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A8 1.93077 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A9 2.11642 0.00026 0.00228 0.00133 0.00361 2.12003 A10 1.57129 0.00022 -0.00010 0.00124 0.00114 1.57243 A11 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A12 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A13 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 A14 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 D1 -1.95571 0.00005 0.00084 0.00009 0.00093 -1.95478 D2 0.00116 -0.00003 -0.00027 -0.00037 -0.00065 0.00051 D3 1.94352 -0.00008 -0.00103 -0.00056 -0.00158 1.94194 D4 1.95571 -0.00005 -0.00084 -0.00009 -0.00093 1.95478 D5 -0.00116 0.00003 0.00027 0.00037 0.00065 -0.00051 D6 -1.94352 0.00008 0.00103 0.00056 0.00158 -1.94194 D7 1.95571 -0.00005 -0.00084 -0.00009 -0.00093 1.95478 D8 -0.00116 0.00003 0.00027 0.00037 0.00065 -0.00051 D9 -1.94352 0.00008 0.00103 0.00056 0.00158 -1.94194 D10 -1.95571 0.00005 0.00084 0.00009 0.00093 -1.95478 D11 0.00116 -0.00003 -0.00027 -0.00037 -0.00065 0.00051 D12 1.94352 -0.00008 -0.00103 -0.00056 -0.00158 1.94194 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-3.328330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.624121 0.000000 0.458013 2 13 0 -1.624121 0.000000 0.458013 3 35 0 -2.752303 0.000000 -1.516768 4 35 0 2.752303 0.000000 -1.516768 5 17 0 0.000000 -1.626778 0.458600 6 17 0 0.000000 1.626778 0.458600 7 17 0 2.632584 0.000000 2.293014 8 17 0 -2.632584 0.000000 2.293014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248242 0.000000 3 Br 4.801338 2.274326 0.000000 4 Br 2.274326 4.801338 5.504606 0.000000 5 Cl 2.298734 2.298734 3.758146 3.758146 0.000000 6 Cl 2.298734 2.298734 3.758146 3.758146 3.253557 7 Cl 2.093855 4.635382 6.596321 3.811663 3.597496 8 Cl 4.635382 2.093855 3.811663 6.596321 3.597496 6 7 8 6 Cl 0.000000 7 Cl 3.597496 0.000000 8 Cl 3.597496 5.265167 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.624121 0.462346 2 13 0 0.000000 -1.624121 0.462346 3 35 0 0.000000 -2.752303 -1.512436 4 35 0 0.000000 2.752303 -1.512436 5 17 0 1.626778 0.000000 0.462933 6 17 0 -1.626778 0.000000 0.462933 7 17 0 0.000000 2.632584 2.297347 8 17 0 0.000000 -2.632584 2.297347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373233 0.2517118 0.1960238 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5666922127 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626525 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000200905 0.000000000 0.000099648 2 13 0.000200905 0.000000000 0.000099648 3 35 -0.000027742 0.000000000 -0.000065090 4 35 0.000027742 0.000000000 -0.000065090 5 17 0.000000000 0.000061236 -0.000034468 6 17 0.000000000 -0.000061236 -0.000034468 7 17 -0.000028109 0.000000000 -0.000000090 8 17 0.000028109 0.000000000 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200905 RMS 0.000071313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096005 RMS 0.000052897 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -4.09D-06 DEPred=-3.33D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 2.4000D+00 2.5386D-02 Trust test= 1.23D+00 RLast= 8.46D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05690 0.08515 0.08881 0.10887 0.13938 Eigenvalues --- 0.14325 0.16078 0.17088 0.17460 0.18094 Eigenvalues --- 0.18094 0.18135 0.18135 0.20169 0.20371 Eigenvalues --- 2.53630 2.59477 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.06084825D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56314 -0.86488 0.24864 0.05310 Iteration 1 RMS(Cart)= 0.00121762 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29785 0.00007 0.00057 0.00001 0.00059 4.29844 R2 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R3 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R4 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R5 4.29785 0.00007 0.00057 0.00001 0.00059 4.29844 R6 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R7 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R8 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 A1 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A2 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A3 2.12003 0.00003 0.00046 0.00001 0.00046 2.12050 A4 1.57243 0.00010 0.00085 0.00005 0.00091 1.57334 A5 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A6 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A7 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A8 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A9 2.12003 0.00003 0.00046 0.00001 0.00046 2.12050 A10 1.57243 0.00010 0.00085 0.00005 0.00091 1.57334 A11 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A12 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A13 1.56916 -0.00010 -0.00085 -0.00005 -0.00091 1.56825 A14 1.56916 -0.00010 -0.00085 -0.00005 -0.00091 1.56825 D1 -1.95478 -0.00002 -0.00009 -0.00021 -0.00029 -1.95508 D2 0.00051 -0.00002 -0.00020 -0.00019 -0.00039 0.00012 D3 1.94194 -0.00002 -0.00016 -0.00019 -0.00036 1.94158 D4 1.95478 0.00002 0.00009 0.00021 0.00029 1.95508 D5 -0.00051 0.00002 0.00020 0.00019 0.00039 -0.00012 D6 -1.94194 0.00002 0.00016 0.00019 0.00036 -1.94158 D7 1.95478 0.00002 0.00009 0.00021 0.00029 1.95508 D8 -0.00051 0.00002 0.00020 0.00019 0.00039 -0.00012 D9 -1.94194 0.00002 0.00016 0.00019 0.00036 -1.94158 D10 -1.95478 -0.00002 -0.00009 -0.00021 -0.00029 -1.95508 D11 0.00051 -0.00002 -0.00020 -0.00019 -0.00039 0.00012 D12 1.94194 -0.00002 -0.00016 -0.00019 -0.00036 1.94158 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003739 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.958743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458098 2 13 0 -1.622936 0.000000 0.458098 3 35 0 -2.751202 0.000000 -1.516995 4 35 0 2.751202 0.000000 -1.516995 5 17 0 0.000000 -1.627069 0.458239 6 17 0 0.000000 1.627069 0.458239 7 17 0 2.630605 0.000000 2.293518 8 17 0 -2.630605 0.000000 2.293518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245873 0.000000 3 Br 4.799383 2.274637 0.000000 4 Br 2.274637 4.799383 5.502404 0.000000 5 Cl 2.298103 2.298103 3.757395 3.757395 0.000000 6 Cl 2.298103 2.298103 3.757395 3.757395 3.254139 7 Cl 2.093839 4.632643 6.594229 3.812421 3.596621 8 Cl 4.632643 2.093839 3.812421 6.594229 3.596621 6 7 8 6 Cl 0.000000 7 Cl 3.596621 0.000000 8 Cl 3.596621 5.261210 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462484 2 13 0 0.000000 -1.622936 0.462484 3 35 0 0.000000 -2.751202 -1.512609 4 35 0 0.000000 2.751202 -1.512609 5 17 0 1.627069 0.000000 0.462625 6 17 0 -1.627069 0.000000 0.462625 7 17 0 0.000000 2.630605 2.297904 8 17 0 0.000000 -2.630605 2.297904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371437 0.2519409 0.1961489 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7452484071 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_cisbr_c2v.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626581 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001354 0.000000000 0.000024314 2 13 0.000001354 0.000000000 0.000024314 3 35 -0.000009557 0.000000000 0.000004386 4 35 0.000009557 0.000000000 0.000004386 5 17 0.000000000 -0.000002281 -0.000031393 6 17 0.000000000 0.000002281 -0.000031393 7 17 -0.000004667 0.000000000 0.000002694 8 17 0.000004667 0.000000000 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031393 RMS 0.000011984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021776 RMS 0.000011620 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -5.59D-07 DEPred=-4.96D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.52D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05346 0.06900 0.08881 0.12376 0.14095 Eigenvalues --- 0.14731 0.16074 0.17088 0.17489 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53572 2.59506 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.47165702D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26630 -0.38676 0.18741 -0.05595 -0.01099 Iteration 1 RMS(Cart)= 0.00029912 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 3.40D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R2 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R3 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R4 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R5 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R6 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R7 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R8 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 A1 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A2 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A3 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A4 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A5 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A6 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A7 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A8 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A9 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A10 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A11 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A12 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A13 1.56825 0.00000 -0.00006 0.00000 -0.00006 1.56820 A14 1.56825 0.00000 -0.00006 0.00000 -0.00006 1.56820 D1 -1.95508 -0.00002 -0.00006 -0.00020 -0.00026 -1.95533 D2 0.00012 -0.00002 -0.00006 -0.00019 -0.00026 -0.00013 D3 1.94158 -0.00002 -0.00006 -0.00020 -0.00026 1.94132 D4 1.95508 0.00002 0.00006 0.00020 0.00026 1.95533 D5 -0.00012 0.00002 0.00006 0.00019 0.00026 0.00013 D6 -1.94158 0.00002 0.00006 0.00020 0.00026 -1.94132 D7 1.95508 0.00002 0.00006 0.00020 0.00026 1.95533 D8 -0.00012 0.00002 0.00006 0.00019 0.00026 0.00013 D9 -1.94158 0.00002 0.00006 0.00020 0.00026 -1.94132 D10 -1.95508 -0.00002 -0.00006 -0.00020 -0.00026 -1.95533 D11 0.00012 -0.00002 -0.00006 -0.00019 -0.00026 -0.00013 D12 1.94158 -0.00002 -0.00006 -0.00020 -0.00026 1.94132 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-2.356235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0938 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5085 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.5085 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.4956 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.1457 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8654 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8654 -DE/DX = 0.0 ! ! A7 A(3,2,5) 110.5085 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5085 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.4956 -DE/DX = 0.0 ! ! A10 A(5,2,6) 90.1457 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8654 -DE/DX = 0.0 ! ! A12 A(6,2,8) 109.8654 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8543 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8543 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) -112.0177 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.007 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) 111.2443 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 112.0177 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.007 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -111.2443 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 112.0177 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.007 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -111.2443 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -112.0177 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.007 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.2443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622936 0.000000 0.458098 2 13 0 -1.622936 0.000000 0.458098 3 35 0 -2.751202 0.000000 -1.516995 4 35 0 2.751202 0.000000 -1.516995 5 17 0 0.000000 -1.627069 0.458239 6 17 0 0.000000 1.627069 0.458239 7 17 0 2.630605 0.000000 2.293518 8 17 0 -2.630605 0.000000 2.293518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245873 0.000000 3 Br 4.799383 2.274637 0.000000 4 Br 2.274637 4.799383 5.502404 0.000000 5 Cl 2.298103 2.298103 3.757395 3.757395 0.000000 6 Cl 2.298103 2.298103 3.757395 3.757395 3.254139 7 Cl 2.093839 4.632643 6.594229 3.812421 3.596621 8 Cl 4.632643 2.093839 3.812421 6.594229 3.596621 6 7 8 6 Cl 0.000000 7 Cl 3.596621 0.000000 8 Cl 3.596621 5.261210 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622936 0.462484 2 13 0 0.000000 -1.622936 0.462484 3 35 0 0.000000 -2.751202 -1.512609 4 35 0 0.000000 2.751202 -1.512609 5 17 0 1.627069 0.000000 0.462625 6 17 0 -1.627069 0.000000 0.462625 7 17 0 0.000000 2.630605 2.297904 8 17 0 0.000000 -2.630605 2.297904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371437 0.2519409 0.1961489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32277 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01943 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05132 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18195 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32846 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33663 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50551 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61790 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66653 0.69239 0.73930 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25505 1.25831 19.16200 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289962 -0.043782 -0.002275 0.449269 0.199070 0.199070 2 Al -0.043782 11.289962 0.449269 -0.002275 0.199070 0.199070 3 Br -0.002275 0.449269 6.755365 0.000004 -0.018078 -0.018078 4 Br 0.449269 -0.002275 0.000004 6.755365 -0.018078 -0.018078 5 Cl 0.199070 0.199070 -0.018078 -0.018078 16.884114 -0.050100 6 Cl 0.199070 0.199070 -0.018078 -0.018078 -0.050100 16.884114 7 Cl 0.420135 -0.004531 -0.000003 -0.017297 -0.018398 -0.018398 8 Cl -0.004531 0.420135 -0.017297 -0.000003 -0.018398 -0.018398 7 8 1 Al 0.420135 -0.004531 2 Al -0.004531 0.420135 3 Br -0.000003 -0.017297 4 Br -0.017297 -0.000003 5 Cl -0.018398 -0.018398 6 Cl -0.018398 -0.018398 7 Cl 16.823446 0.000022 8 Cl 0.000022 16.823446 Mulliken charges: 1 1 Al 0.493083 2 Al 0.493083 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159201 6 Cl -0.159201 7 Cl -0.184977 8 Cl -0.184977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493083 3 Br -0.148906 4 Br -0.148906 5 Cl -0.159201 6 Cl -0.159201 7 Cl -0.184977 8 Cl -0.184977 Electronic spatial extent (au): = 2834.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1870 Tot= 0.1870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8635 ZZ= -114.4950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5148 YY= -5.4416 ZZ= -3.0731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3400 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7952 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0361 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2828 YYYY= -3095.6843 ZZZZ= -1429.0164 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4299 XXZZ= -330.6487 YYZZ= -767.7761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257452484071D+02 E-N=-7.234916765282D+03 KE= 2.329923315547D+03 Symmetry A1 KE= 1.052371198333D+03 Symmetry A2 KE= 1.119188924798D+02 Symmetry B1 KE= 4.820991110733D+02 Symmetry B2 KE= 6.835341136611D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|Gen|Al2Br2Cl4|SK5812|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||al2cl4 br2_cisbr_c2v||0,1|Al,1.6229363879,0.,0.4580976248|Al,-1.6229363879,0. ,0.4580976248|Br,-2.7512019569,0.,-1.5169950419|Br,2.7512019569,0.,-1. 5169950419|Cl,0.,-1.6270693275,0.4582387951|Cl,0.,1.6270693275,0.45823 87951|Cl,2.6306048336,0.,2.293517882|Cl,-2.6306048336,0.,2.293517882|| Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162658|RMSD=1.966e-009|R MSF=1.198e-005|Dipole=0.,0.,0.0735754|Quadrupole=-4.0457196,6.3305296, -2.28481,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 18:44:58 2014.