Entering Link 1 = C:\G03W\l1.exe PID= 1884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Al2Cl4Br2 geminal opt --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.75481 0. -0.00004 Cl -0.00001 -0.00002 -1.64673 Al 1.75481 0. 0.00004 Cl 0.00001 -0.00001 1.64673 Cl -2.78643 1.91111 0.00006 Br 2.89009 2.10314 -0.00008 Br 2.89013 -2.10313 0.00004 Cl -2.81888 -1.97113 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4064 estimate D2E/DX2 ! ! R2 R(1,4) 2.4065 estimate D2E/DX2 ! ! R3 R(1,5) 2.1718 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.4065 estimate D2E/DX2 ! ! R6 R(3,4) 2.4064 estimate D2E/DX2 ! ! R7 R(3,6) 2.39 estimate D2E/DX2 ! ! R8 R(3,7) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,4) 86.3602 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.2688 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.2669 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2642 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.2666 estimate D2E/DX2 ! ! A6 A(5,1,8) 123.2783 estimate D2E/DX2 ! ! A7 A(1,2,3) 93.6397 estimate D2E/DX2 ! ! A8 A(2,3,4) 86.3603 estimate D2E/DX2 ! ! A9 A(2,3,6) 110.2646 estimate D2E/DX2 ! ! A10 A(2,3,7) 110.2663 estimate D2E/DX2 ! ! A11 A(4,3,6) 110.2686 estimate D2E/DX2 ! ! A12 A(4,3,7) 110.2672 estimate D2E/DX2 ! ! A13 A(6,3,7) 123.2782 estimate D2E/DX2 ! ! A14 A(1,4,3) 93.6397 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0006 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 110.2708 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -110.2744 estimate D2E/DX2 ! ! D4 D(2,1,4,3) 0.0006 estimate D2E/DX2 ! ! D5 D(5,1,4,3) -110.2754 estimate D2E/DX2 ! ! D6 D(8,1,4,3) 110.2747 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0006 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -110.2752 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 110.275 estimate D2E/DX2 ! ! D10 D(2,3,4,1) -0.0006 estimate D2E/DX2 ! ! D11 D(6,3,4,1) 110.2712 estimate D2E/DX2 ! ! D12 D(7,3,4,1) -110.2742 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 -1.754808 -0.000002 -0.000041 2 17 0 -0.000012 -0.000024 -1.646729 3 13 0 1.754807 -0.000002 0.000041 4 17 0 0.000012 -0.000005 1.646729 5 17 0 -2.786428 1.911108 0.000058 6 35 0 2.890094 2.103144 -0.000078 7 35 0 2.890133 -2.103127 0.000040 8 17 0 -2.818880 -1.971131 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406427 0.000000 3 Al 3.509615 2.406500 0.000000 4 Cl 2.406501 3.293458 2.406426 0.000000 5 Cl 2.171769 3.758783 4.926983 3.758740 0.000000 6 Br 5.098857 3.935415 2.390000 3.935452 5.679770 7 Br 5.098883 3.935458 2.390000 3.935417 6.952512 8 Cl 2.240000 3.813515 4.980358 3.813569 3.882375 6 7 8 6 Br 0.000000 7 Br 4.206271 0.000000 8 Cl 7.013709 5.710538 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.407146 -0.032291 -0.000036 2 17 0 0.652454 -0.013265 -1.646724 3 13 0 -1.102263 0.005718 0.000046 4 17 0 0.652429 -0.013283 1.646734 5 17 0 3.418008 -1.954462 0.000063 6 35 0 -2.260261 -2.085009 -0.000072 7 35 0 -2.214744 2.121016 0.000045 8 17 0 3.492504 1.927198 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4389800 0.2488060 0.1802882 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1591.3728004882 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -7469.12464444 A.U. after 13 cycles Convg = 0.1444D-08 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80427-482.80409-101.60325-101.60323-101.55625 Alpha occ. eigenvalues -- -101.55162 -61.78361 -61.78338 -56.32792 -56.32774 Alpha occ. eigenvalues -- -56.32531 -56.32528 -56.32506 -56.32501 -56.22394 Alpha occ. eigenvalues -- -56.21374 -9.53724 -9.53719 -9.49002 -9.48393 Alpha occ. eigenvalues -- -8.55902 -8.55882 -7.29615 -7.29613 -7.29407 Alpha occ. eigenvalues -- -7.29406 -7.28982 -7.28978 -7.25111 -7.24528 Alpha occ. eigenvalues -- -7.24374 -7.24352 -7.23776 -7.23756 -6.52448 Alpha occ. eigenvalues -- -6.52430 -6.51407 -6.51389 -6.51386 -6.51367 Alpha occ. eigenvalues -- -4.31159 -4.30187 -2.86470 -2.86464 -2.86351 Alpha occ. eigenvalues -- -2.85491 -2.85489 -2.85361 -2.64074 -2.64056 Alpha occ. eigenvalues -- -2.63779 -2.63764 -2.63761 -2.63745 -2.62932 Alpha occ. eigenvalues -- -2.62932 -2.62914 -2.62914 -0.91616 -0.89268 Alpha occ. eigenvalues -- -0.85535 -0.84090 -0.79297 -0.78594 -0.52381 Alpha occ. eigenvalues -- -0.50376 -0.46258 -0.43743 -0.43390 -0.40992 Alpha occ. eigenvalues -- -0.40533 -0.40205 -0.39987 -0.37493 -0.36428 Alpha occ. eigenvalues -- -0.36228 -0.35099 -0.34819 -0.33418 -0.33356 Alpha occ. eigenvalues -- -0.32431 -0.32155 Alpha virt. eigenvalues -- -0.12956 -0.10922 -0.07311 -0.02098 -0.01501 Alpha virt. eigenvalues -- -0.00989 0.00524 0.01786 0.07307 0.11515 Alpha virt. eigenvalues -- 0.12426 0.13145 0.13633 0.15620 0.16983 Alpha virt. eigenvalues -- 0.19887 0.35923 0.38641 0.39509 0.41125 Alpha virt. eigenvalues -- 0.42632 0.44956 0.45691 0.46533 0.49845 Alpha virt. eigenvalues -- 0.51967 0.52338 0.52929 0.54234 0.55774 Alpha virt. eigenvalues -- 0.55871 0.56939 0.57984 0.60558 0.62800 Alpha virt. eigenvalues -- 0.65841 0.68035 0.75369 0.79844 0.83637 Alpha virt. eigenvalues -- 6.86174 6.86719 42.70655 42.85284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.347593 0.125659 -0.066914 0.125651 0.319100 -0.004464 2 Cl 0.125659 17.240810 0.084565 -0.055757 -0.022540 -0.018767 3 Al -0.066914 0.084565 11.489680 0.084572 -0.003633 0.331616 4 Cl 0.125651 -0.055757 0.084572 17.240812 -0.022540 -0.018766 5 Cl 0.319100 -0.022540 -0.003633 -0.022540 17.007081 0.000015 6 Br -0.004464 -0.018767 0.331616 -0.018766 0.000015 34.939002 7 Br -0.004469 -0.018759 0.331899 -0.018762 -0.000001 -0.015149 8 Cl 0.310262 -0.020104 -0.003618 -0.020101 -0.019286 -0.000001 7 8 1 Al -0.004469 0.310262 2 Cl -0.018759 -0.020104 3 Al 0.331899 -0.003618 4 Cl -0.018762 -0.020101 5 Cl -0.000001 -0.019286 6 Br -0.015149 -0.000001 7 Br 34.938126 0.000013 8 Cl 0.000013 17.037455 Mulliken atomic charges: 1 1 Al 0.847582 2 Cl -0.315108 3 Al 0.751832 4 Cl -0.315108 5 Cl -0.258195 6 Br -0.213486 7 Br -0.212898 8 Cl -0.284619 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.847582 2 Cl -0.315108 3 Al 0.751832 4 Cl -0.315108 5 Cl -0.258195 6 Br -0.213486 7 Br -0.212898 8 Cl -0.284619 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5246.0386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4969 Y= -0.1996 Z= 0.0000 Tot= 0.5355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.9569 YY= -126.9813 ZZ= -116.3343 XY= -0.7754 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5327 YY= -3.5571 ZZ= 7.0899 XY= -0.7754 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -148.2425 YYY= 0.3777 ZZZ= -0.0008 XYY= -56.3910 XXY= -2.5013 XXZ= -0.0014 XZZ= -39.6159 YZZ= 0.1695 YYZ= -0.0005 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3926.8662 YYYY= -1718.1194 ZZZZ= -577.3660 XXXY= -10.7429 XXXZ= -0.0071 YYYX= -1.0523 YYYZ= -0.0050 ZZZX= -0.0031 ZZZY= -0.0058 XXYY= -988.7395 XXZZ= -696.5419 YYZZ= -385.4896 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.5882 N-N= 1.591372800488D+03 E-N=-2.099058536056D+04 KE= 7.442004350508D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005500159 -0.013791146 0.000002941 2 17 0.000490664 -0.000201633 -0.000225259 3 13 0.022411034 -0.000139183 -0.000003773 4 17 0.000486412 -0.000201496 0.000225176 5 17 -0.000441495 -0.000189724 -0.000000630 6 35 -0.012593153 -0.019654631 0.000001687 7 35 -0.012574168 0.019717378 -0.000000152 8 17 0.007720865 0.014460435 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.022411034 RMS 0.009318675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023323585 RMS 0.006420994 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.08882 0.08882 0.11036 0.11373 Eigenvalues --- 0.11375 0.12186 0.12620 0.12620 0.12620 Eigenvalues --- 0.12620 0.12723 0.16538 0.17088 0.17542 Eigenvalues --- 0.18049 0.20544 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24152588D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.05156659 RMS(Int)= 0.00092432 Iteration 2 RMS(Cart)= 0.00098932 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54749 -0.00043 0.00000 -0.00408 -0.00408 4.54341 R2 4.54763 -0.00044 0.00000 -0.00410 -0.00410 4.54353 R3 4.10405 0.00004 0.00000 0.00017 0.00017 4.10422 R4 4.23299 -0.01639 0.00000 -0.07910 -0.07910 4.15389 R5 4.54763 -0.00107 0.00000 -0.00644 -0.00644 4.54119 R6 4.54749 -0.00106 0.00000 -0.00641 -0.00641 4.54107 R7 4.51645 -0.02328 0.00000 -0.20336 -0.20336 4.31308 R8 4.51645 -0.02332 0.00000 -0.20376 -0.20376 4.31268 A1 1.50727 0.00163 0.00000 0.00501 0.00501 1.51228 A2 1.92455 0.00022 0.00000 0.00216 0.00215 1.92670 A3 1.92452 -0.00043 0.00000 -0.00164 -0.00164 1.92288 A4 1.92447 0.00022 0.00000 0.00217 0.00216 1.92664 A5 1.92452 -0.00043 0.00000 -0.00164 -0.00164 1.92287 A6 2.15161 -0.00053 0.00000 -0.00330 -0.00330 2.14831 A7 1.63432 -0.00177 0.00000 -0.00549 -0.00549 1.62883 A8 1.50727 0.00190 0.00000 0.00597 0.00598 1.51325 A9 1.92448 -0.00159 0.00000 -0.00692 -0.00691 1.91757 A10 1.92451 -0.00165 0.00000 -0.00648 -0.00648 1.91803 A11 1.92455 -0.00159 0.00000 -0.00693 -0.00692 1.91763 A12 1.92452 -0.00165 0.00000 -0.00648 -0.00647 1.91805 A13 2.15161 0.00378 0.00000 0.01657 0.01657 2.16819 A14 1.63432 -0.00177 0.00000 -0.00549 -0.00549 1.62883 D1 -0.00001 -0.00013 0.00000 -0.00030 -0.00030 -0.00031 D2 1.92459 0.00073 0.00000 0.00402 0.00403 1.92862 D3 -1.92465 -0.00025 0.00000 -0.00029 -0.00028 -1.92494 D4 0.00001 0.00013 0.00000 0.00030 0.00030 0.00031 D5 -1.92467 -0.00073 0.00000 -0.00401 -0.00402 -1.92869 D6 1.92466 0.00025 0.00000 0.00029 0.00029 1.92494 D7 0.00001 0.00013 0.00000 0.00030 0.00030 0.00031 D8 -1.92467 0.00124 0.00000 0.00597 0.00597 -1.91869 D9 1.92466 -0.00105 0.00000 -0.00485 -0.00486 1.91980 D10 -0.00001 -0.00013 0.00000 -0.00030 -0.00030 -0.00031 D11 1.92459 -0.00124 0.00000 -0.00596 -0.00596 1.91863 D12 -1.92465 0.00105 0.00000 0.00486 0.00486 -1.91979 Item Value Threshold Converged? Maximum Force 0.023324 0.000450 NO RMS Force 0.006421 0.000300 NO Maximum Displacement 0.166454 0.001800 NO RMS Displacement 0.052338 0.001200 NO Predicted change in Energy=-6.683437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733203 -0.004742 -0.000035 2 17 0 0.015895 -0.004412 -1.649632 3 13 0 1.763309 -0.003306 0.000036 4 17 0 0.015913 -0.004391 1.649633 5 17 0 -2.773722 1.901642 0.000046 6 35 0 2.828898 2.015060 -0.000064 7 35 0 2.832631 -2.019457 0.000028 8 17 0 -2.774804 -1.940434 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.404270 0.000000 3 Al 3.496512 2.403094 0.000000 4 Cl 2.404332 3.299265 2.403032 0.000000 5 Cl 2.171862 3.759847 4.920719 3.759809 0.000000 6 Br 4.989225 3.835665 2.282385 3.835696 5.603768 7 Br 4.990583 3.836116 2.282174 3.836090 6.841507 8 Cl 2.198143 3.775896 4.934261 3.775940 3.842076 6 7 8 6 Br 0.000000 7 Br 4.034519 0.000000 8 Cl 6.859111 5.607991 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.371957 -0.012243 -0.000030 2 17 0 0.622874 -0.004849 -1.649627 3 13 0 -1.124527 0.001762 0.000041 4 17 0 0.622856 -0.004870 1.649638 5 17 0 3.404047 -1.923205 0.000051 6 35 0 -2.199020 -2.011878 -0.000059 7 35 0 -2.184935 2.022617 0.000033 8 17 0 3.422096 1.918829 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633506 0.2560309 0.1882958 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1623.9866938118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13053123 A.U. after 12 cycles Convg = 0.9202D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001028191 -0.005886758 0.000002509 2 17 -0.000936056 -0.000020533 -0.000748514 3 13 0.002052631 -0.000014426 -0.000002263 4 17 -0.000939400 -0.000020434 0.000748354 5 17 -0.000342502 0.000126213 -0.000000561 6 35 -0.000888053 0.002266403 0.000000510 7 35 -0.000859588 -0.002281721 -0.000000036 8 17 0.002941159 0.005831255 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005886758 RMS 0.002015171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006528703 RMS 0.001576991 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.08882 0.11003 0.11337 0.11374 Eigenvalues --- 0.11489 0.12668 0.12671 0.12682 0.12702 Eigenvalues --- 0.12712 0.12800 0.15998 0.16646 0.17516 Eigenvalues --- 0.18125 0.20545 0.249031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.09224823D-04. Quartic linear search produced a step of 0.00151. Iteration 1 RMS(Cart)= 0.01419739 RMS(Int)= 0.00006605 Iteration 2 RMS(Cart)= 0.00006441 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54341 -0.00054 -0.00001 -0.00568 -0.00568 4.53773 R2 4.54353 -0.00054 -0.00001 -0.00570 -0.00571 4.53782 R3 4.10422 0.00027 0.00000 0.00135 0.00135 4.10557 R4 4.15389 -0.00653 -0.00012 -0.04202 -0.04214 4.11175 R5 4.54119 0.00060 -0.00001 0.00564 0.00563 4.54682 R6 4.54107 0.00060 -0.00001 0.00566 0.00565 4.54672 R7 4.31308 0.00159 -0.00031 0.00797 0.00766 4.32074 R8 4.31268 0.00161 -0.00031 0.00821 0.00790 4.32058 A1 1.51228 0.00125 0.00001 0.00583 0.00584 1.51811 A2 1.92670 -0.00004 0.00000 0.00059 0.00058 1.92729 A3 1.92288 -0.00013 0.00000 -0.00033 -0.00033 1.92254 A4 1.92664 -0.00004 0.00000 0.00060 0.00060 1.92723 A5 1.92287 -0.00013 0.00000 -0.00033 -0.00033 1.92254 A6 2.14831 -0.00039 0.00000 -0.00337 -0.00337 2.14494 A7 1.62883 -0.00102 -0.00001 -0.00347 -0.00348 1.62535 A8 1.51325 0.00078 0.00001 0.00112 0.00112 1.51436 A9 1.91757 -0.00145 -0.00001 -0.00788 -0.00790 1.90968 A10 1.91803 -0.00144 -0.00001 -0.00765 -0.00766 1.91037 A11 1.91763 -0.00145 -0.00001 -0.00789 -0.00791 1.90972 A12 1.91805 -0.00144 -0.00001 -0.00764 -0.00766 1.91039 A13 2.16819 0.00384 0.00003 0.02216 0.02220 2.19038 A14 1.62883 -0.00102 -0.00001 -0.00347 -0.00348 1.62535 D1 -0.00031 -0.00001 0.00000 0.00126 0.00126 0.00094 D2 1.92862 0.00041 0.00001 0.00413 0.00414 1.93276 D3 -1.92494 -0.00033 0.00000 -0.00052 -0.00053 -1.92546 D4 0.00031 0.00001 0.00000 -0.00126 -0.00126 -0.00094 D5 -1.92869 -0.00041 -0.00001 -0.00411 -0.00413 -1.93281 D6 1.92494 0.00033 0.00000 0.00053 0.00053 1.92547 D7 0.00031 0.00001 0.00000 -0.00126 -0.00125 -0.00094 D8 -1.91869 0.00138 0.00001 0.00729 0.00729 -1.91140 D9 1.91980 -0.00134 -0.00001 -0.00953 -0.00953 1.91028 D10 -0.00031 -0.00001 0.00000 0.00126 0.00125 0.00094 D11 1.91863 -0.00137 -0.00001 -0.00728 -0.00728 1.91136 D12 -1.91979 0.00134 0.00001 0.00954 0.00953 -1.91026 Item Value Threshold Converged? Maximum Force 0.006529 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.037405 0.001800 NO RMS Displacement 0.014212 0.001200 NO Predicted change in Energy=-2.553701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724622 -0.007867 -0.000029 2 17 0 0.017467 -0.005214 -1.652656 3 13 0 1.766126 -0.004790 0.000030 4 17 0 0.017480 -0.005191 1.652656 5 17 0 -2.772554 1.895266 0.000033 6 35 0 2.811546 2.028655 -0.000052 7 35 0 2.814485 -2.036627 0.000018 8 17 0 -2.755010 -1.924270 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.401262 0.000000 3 Al 3.490749 2.406071 0.000000 4 Cl 2.401311 3.305312 2.406021 0.000000 5 Cl 2.172573 3.758646 4.920348 3.758615 0.000000 6 Br 4.972347 3.830744 2.286439 3.830767 5.585692 7 Br 4.971857 3.831616 2.286355 3.831603 6.831894 8 Cl 2.175844 3.755081 4.911728 3.755113 3.819576 6 7 8 6 Br 0.000000 7 Br 4.065283 0.000000 8 Cl 6.827309 5.570628 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.359232 -0.002169 -0.000024 2 17 0 0.617141 -0.002425 -1.652651 3 13 0 -1.131517 -0.000443 0.000035 4 17 0 0.617128 -0.002448 1.652661 5 17 0 3.404544 -1.906742 0.000038 6 35 0 -2.179734 -2.032447 -0.000047 7 35 0 -2.177079 2.032835 0.000023 8 17 0 3.392256 1.912814 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4601787 0.2582984 0.1890853 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1625.2834671415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13087435 A.U. after 10 cycles Convg = 0.9950D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000712437 -0.000865709 0.000001978 2 17 -0.000466381 0.000053031 -0.000569979 3 13 0.002286909 0.000011439 -0.000001970 4 17 -0.000468873 0.000052991 0.000569868 5 17 -0.000143245 0.000136787 -0.000000465 6 35 -0.001030972 0.000854898 0.000000477 7 35 -0.001036275 -0.000854157 0.000000088 8 17 0.000146400 0.000610722 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286909 RMS 0.000695538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002746676 RMS 0.000733369 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.34D+00 RLast= 5.62D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.08123 0.08882 0.11019 0.11374 Eigenvalues --- 0.11390 0.12638 0.12644 0.12648 0.12704 Eigenvalues --- 0.12762 0.12788 0.13156 0.16963 0.17521 Eigenvalues --- 0.20523 0.20976 0.244361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.65907378D-05. Quartic linear search produced a step of 0.49576. Iteration 1 RMS(Cart)= 0.01426712 RMS(Int)= 0.00010686 Iteration 2 RMS(Cart)= 0.00010225 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53773 -0.00017 -0.00282 -0.00145 -0.00427 4.53346 R2 4.53782 -0.00018 -0.00283 -0.00147 -0.00430 4.53352 R3 4.10557 0.00019 0.00067 0.00096 0.00163 4.10720 R4 4.11175 -0.00061 -0.02089 0.00566 -0.01523 4.09652 R5 4.54682 0.00039 0.00279 0.00396 0.00675 4.55356 R6 4.54672 0.00039 0.00280 0.00397 0.00677 4.55349 R7 4.32074 0.00029 0.00380 -0.00345 0.00035 4.32109 R8 4.32058 0.00028 0.00392 -0.00362 0.00029 4.32088 A1 1.51811 0.00073 0.00289 0.00289 0.00578 1.52390 A2 1.92729 -0.00014 0.00029 -0.00095 -0.00067 1.92662 A3 1.92254 0.00003 -0.00017 0.00102 0.00084 1.92339 A4 1.92723 -0.00014 0.00030 -0.00094 -0.00065 1.92658 A5 1.92254 0.00003 -0.00017 0.00102 0.00084 1.92338 A6 2.14494 -0.00021 -0.00167 -0.00159 -0.00327 2.14167 A7 1.62535 -0.00061 -0.00172 -0.00175 -0.00347 1.62188 A8 1.51436 0.00049 0.00055 0.00062 0.00115 1.51552 A9 1.90968 -0.00104 -0.00391 -0.00563 -0.00956 1.90011 A10 1.91037 -0.00101 -0.00380 -0.00582 -0.00963 1.90074 A11 1.90972 -0.00104 -0.00392 -0.00564 -0.00958 1.90014 A12 1.91039 -0.00101 -0.00380 -0.00582 -0.00963 1.90076 A13 2.19038 0.00275 0.01100 0.01641 0.02743 2.21781 A14 1.62535 -0.00061 -0.00172 -0.00175 -0.00347 1.62188 D1 0.00094 0.00003 0.00062 -0.00310 -0.00248 -0.00154 D2 1.93276 0.00015 0.00205 -0.00310 -0.00105 1.93171 D3 -1.92546 -0.00027 -0.00026 -0.00535 -0.00562 -1.93108 D4 -0.00094 -0.00003 -0.00062 0.00310 0.00248 0.00154 D5 -1.93281 -0.00015 -0.00205 0.00311 0.00107 -1.93175 D6 1.92547 0.00027 0.00026 0.00535 0.00562 1.93109 D7 -0.00094 -0.00003 -0.00062 0.00310 0.00247 0.00153 D8 -1.91140 0.00096 0.00361 0.00923 0.01282 -1.89859 D9 1.91028 -0.00100 -0.00472 -0.00324 -0.00794 1.90234 D10 0.00094 0.00003 0.00062 -0.00310 -0.00247 -0.00153 D11 1.91136 -0.00096 -0.00361 -0.00922 -0.01280 1.89856 D12 -1.91026 0.00100 0.00472 0.00324 0.00794 -1.90232 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.049889 0.001800 NO RMS Displacement 0.014266 0.001200 NO Predicted change in Energy=-9.424405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.713892 -0.010139 -0.000019 2 17 0 0.021775 -0.009576 -1.656123 3 13 0 1.772073 -0.005278 0.000020 4 17 0 0.021785 -0.009553 1.656121 5 17 0 -2.760977 1.894444 0.000017 6 35 0 2.785146 2.044682 -0.000036 7 35 0 2.796968 -2.049226 0.000008 8 17 0 -2.747960 -1.915393 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.399004 0.000000 3 Al 3.485968 2.409641 0.000000 4 Cl 2.399037 3.312245 2.409606 0.000000 5 Cl 2.173436 3.756568 4.915026 3.756547 0.000000 6 Br 4.946072 3.820840 2.286625 3.820851 5.548157 7 Br 4.950326 3.821601 2.286511 3.821599 6.814930 8 Cl 2.167784 3.747842 4.907060 3.747860 3.809859 6 7 8 6 Br 0.000000 7 Br 4.093925 0.000000 8 Cl 6.804223 5.546543 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.343276 -0.003671 -0.000015 2 17 0 -0.607608 -0.003198 -1.656119 3 13 0 1.142689 0.001009 0.000024 4 17 0 -0.607599 -0.003175 1.656126 5 17 0 -3.390261 1.900967 0.000021 6 35 0 2.155869 2.050916 -0.000031 7 35 0 2.167477 -2.042993 0.000012 8 17 0 -3.377443 -1.908871 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4565514 0.2609219 0.1899775 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1626.7921818703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13099930 A.U. after 13 cycles Convg = 0.1121D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001114400 0.001221045 0.000001290 2 17 -0.000215844 0.000074569 -0.000317223 3 13 0.001453422 0.000029169 -0.000001446 4 17 -0.000217432 0.000074409 0.000317262 5 17 -0.000031131 0.000078293 -0.000000322 6 35 -0.000595840 0.000380562 0.000000296 7 35 -0.000595897 -0.000404559 0.000000155 8 17 -0.000911677 -0.001453488 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453488 RMS 0.000616505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001712542 RMS 0.000482841 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.33D+00 RLast= 4.58D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.05141 0.08882 0.11035 0.11374 Eigenvalues --- 0.11410 0.12313 0.12614 0.12617 0.12695 Eigenvalues --- 0.12849 0.12866 0.13119 0.16969 0.17538 Eigenvalues --- 0.20538 0.23819 0.272021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38162096D-05. Quartic linear search produced a step of 0.56739. Iteration 1 RMS(Cart)= 0.01108543 RMS(Int)= 0.00007450 Iteration 2 RMS(Cart)= 0.00006981 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53346 0.00000 -0.00242 -0.00035 -0.00277 4.53069 R2 4.53352 0.00000 -0.00244 -0.00036 -0.00280 4.53072 R3 4.10720 0.00008 0.00092 0.00035 0.00127 4.10847 R4 4.09652 0.00171 -0.00864 0.00972 0.00108 4.09760 R5 4.55356 0.00025 0.00383 0.00261 0.00644 4.56000 R6 4.55349 0.00026 0.00384 0.00262 0.00647 4.55996 R7 4.32109 0.00008 0.00020 0.00055 0.00075 4.32184 R8 4.32088 0.00009 0.00017 0.00088 0.00105 4.32193 A1 1.52390 0.00027 0.00328 0.00095 0.00423 1.52813 A2 1.92662 -0.00012 -0.00038 -0.00061 -0.00099 1.92563 A3 1.92339 0.00008 0.00048 0.00075 0.00122 1.92461 A4 1.92658 -0.00012 -0.00037 -0.00060 -0.00097 1.92561 A5 1.92338 0.00008 0.00048 0.00075 0.00122 1.92460 A6 2.14167 -0.00009 -0.00185 -0.00072 -0.00257 2.13910 A7 1.62188 -0.00021 -0.00197 -0.00033 -0.00229 1.61960 A8 1.51552 0.00016 0.00065 -0.00029 0.00034 1.51586 A9 1.90011 -0.00055 -0.00543 -0.00266 -0.00811 1.89201 A10 1.90074 -0.00052 -0.00546 -0.00273 -0.00821 1.89253 A11 1.90014 -0.00055 -0.00544 -0.00267 -0.00812 1.89202 A12 1.90076 -0.00052 -0.00547 -0.00273 -0.00822 1.89254 A13 2.21781 0.00149 0.01556 0.00799 0.02357 2.24138 A14 1.62188 -0.00021 -0.00197 -0.00033 -0.00229 1.61960 D1 -0.00154 0.00005 -0.00141 0.00259 0.00119 -0.00035 D2 1.93171 0.00002 -0.00059 0.00226 0.00167 1.93338 D3 -1.93108 -0.00015 -0.00319 0.00137 -0.00183 -1.93290 D4 0.00154 -0.00005 0.00141 -0.00259 -0.00119 0.00035 D5 -1.93175 -0.00001 0.00060 -0.00225 -0.00165 -1.93339 D6 1.93109 0.00015 0.00319 -0.00137 0.00183 1.93291 D7 0.00153 -0.00005 0.00140 -0.00259 -0.00118 0.00035 D8 -1.89859 0.00052 0.00727 0.00049 0.00773 -1.89085 D9 1.90234 -0.00057 -0.00450 -0.00574 -0.01021 1.89213 D10 -0.00153 0.00005 -0.00140 0.00259 0.00118 -0.00035 D11 1.89856 -0.00052 -0.00726 -0.00048 -0.00772 1.89084 D12 -1.90232 0.00057 0.00450 0.00573 0.01021 -1.89211 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.034921 0.001800 NO RMS Displacement 0.011080 0.001200 NO Predicted change in Energy=-4.045291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.705175 -0.011225 -0.000011 2 17 0 0.025920 -0.008471 -1.658772 3 13 0 1.778415 -0.004813 0.000009 4 17 0 0.025928 -0.008449 1.658768 5 17 0 -2.754353 1.892973 0.000003 6 35 0 2.768342 2.056861 -0.000021 7 35 0 2.778488 -2.061637 0.000001 8 17 0 -2.742648 -1.915279 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.397538 0.000000 3 Al 3.483596 2.413049 0.000000 4 Cl 2.397556 3.317540 2.413028 0.000000 5 Cl 2.174108 3.754590 4.914018 3.754580 0.000000 6 Br 4.928422 3.812864 2.287019 3.812863 5.525126 7 Br 4.930256 3.813614 2.287067 3.813618 6.800829 8 Cl 2.168356 3.748659 4.908145 3.748665 3.808270 6 7 8 6 Br 0.000000 7 Br 4.118511 0.000000 8 Cl 6.793299 5.523076 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.330322 -0.003374 -0.000007 2 17 0 -0.599225 -0.001730 -1.658769 3 13 0 1.153272 0.000804 0.000013 4 17 0 -0.599217 -0.001708 1.658772 5 17 0 -3.378277 1.901498 0.000006 6 35 0 2.144522 2.061842 -0.000018 7 35 0 2.152025 -2.056662 0.000004 8 17 0 -3.369016 -1.906761 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4531246 0.2629562 0.1905391 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1627.3904193079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13105199 A.U. after 10 cycles Convg = 0.2022D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000700682 0.001307592 0.000000667 2 17 -0.000061322 0.000029037 -0.000084932 3 13 0.000736258 0.000006757 -0.000000885 4 17 -0.000062190 0.000028824 0.000085097 5 17 0.000012787 0.000008753 -0.000000172 6 35 -0.000245145 -0.000045267 0.000000100 7 35 -0.000269087 0.000057506 0.000000156 8 17 -0.000811984 -0.001393202 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393202 RMS 0.000478934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001612010 RMS 0.000302583 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.30D+00 RLast= 3.62D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.04191 0.08883 0.11044 0.11374 Eigenvalues --- 0.11420 0.12367 0.12581 0.12584 0.12688 Eigenvalues --- 0.12915 0.12921 0.13147 0.16959 0.17563 Eigenvalues --- 0.20538 0.22969 0.246231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16638544D-05. Quartic linear search produced a step of 0.43171. Iteration 1 RMS(Cart)= 0.00456409 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53069 0.00005 -0.00120 0.00044 -0.00075 4.52994 R2 4.53072 0.00005 -0.00121 0.00044 -0.00077 4.52995 R3 4.10847 0.00000 0.00055 -0.00013 0.00042 4.10889 R4 4.09760 0.00161 0.00047 0.00677 0.00724 4.10484 R5 4.56000 0.00012 0.00278 0.00062 0.00340 4.56341 R6 4.55996 0.00013 0.00279 0.00063 0.00342 4.56338 R7 4.32184 -0.00015 0.00032 -0.00062 -0.00029 4.32155 R8 4.32193 -0.00017 0.00045 -0.00102 -0.00057 4.32136 A1 1.52813 -0.00003 0.00183 -0.00053 0.00130 1.52943 A2 1.92563 -0.00003 -0.00043 -0.00007 -0.00049 1.92514 A3 1.92461 0.00006 0.00053 0.00023 0.00075 1.92536 A4 1.92561 -0.00003 -0.00042 -0.00007 -0.00048 1.92513 A5 1.92460 0.00007 0.00053 0.00023 0.00075 1.92536 A6 2.13910 -0.00003 -0.00111 0.00004 -0.00107 2.13802 A7 1.61960 0.00005 -0.00099 0.00056 -0.00042 1.61917 A8 1.51586 -0.00006 0.00015 -0.00059 -0.00045 1.51541 A9 1.89201 -0.00014 -0.00350 0.00016 -0.00335 1.88865 A10 1.89253 -0.00014 -0.00355 -0.00003 -0.00358 1.88894 A11 1.89202 -0.00014 -0.00351 0.00016 -0.00336 1.88866 A12 1.89254 -0.00014 -0.00355 -0.00003 -0.00359 1.88895 A13 2.24138 0.00044 0.01017 0.00009 0.01027 2.25165 A14 1.61960 0.00005 -0.00099 0.00056 -0.00042 1.61918 D1 -0.00035 0.00002 0.00051 -0.00027 0.00024 -0.00011 D2 1.93338 -0.00003 0.00072 -0.00055 0.00017 1.93354 D3 -1.93290 -0.00004 -0.00079 -0.00034 -0.00113 -1.93403 D4 0.00035 -0.00002 -0.00051 0.00027 -0.00024 0.00011 D5 -1.93339 0.00003 -0.00071 0.00055 -0.00016 -1.93355 D6 1.93291 0.00004 0.00079 0.00034 0.00113 1.93404 D7 0.00035 -0.00002 -0.00051 0.00027 -0.00024 0.00011 D8 -1.89085 0.00016 0.00334 0.00030 0.00362 -1.88723 D9 1.89213 -0.00020 -0.00441 0.00004 -0.00436 1.88777 D10 -0.00035 0.00002 0.00051 -0.00027 0.00024 -0.00011 D11 1.89084 -0.00016 -0.00333 -0.00030 -0.00362 1.88722 D12 -1.89211 0.00020 0.00441 -0.00004 0.00435 -1.88776 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.013862 0.001800 NO RMS Displacement 0.004562 0.001200 NO Predicted change in Energy=-1.097724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701782 -0.011314 -0.000005 2 17 0 0.027944 -0.007982 -1.659617 3 13 0 1.782125 -0.004316 0.000003 4 17 0 0.027951 -0.007962 1.659613 5 17 0 -2.750972 1.893129 -0.000003 6 35 0 2.761724 2.062113 -0.000016 7 35 0 2.771153 -2.066143 -0.000001 8 17 0 -2.743226 -1.917566 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.397139 0.000000 3 Al 3.483914 2.414851 0.000000 4 Cl 2.397148 3.319230 2.414838 0.000000 5 Cl 2.174328 3.753787 4.914190 3.753783 0.000000 6 Br 4.921584 3.809609 2.286863 3.809605 5.515285 7 Br 4.922343 3.809927 2.286767 3.809932 6.794828 8 Cl 2.172188 3.752368 4.913179 3.752369 3.810703 6 7 8 6 Br 0.000000 7 Br 4.128267 0.000000 8 Cl 6.792813 5.516380 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.325226 -0.001388 -0.000002 2 17 0 -0.595497 -0.000765 -1.659614 3 13 0 1.158688 0.000154 0.000006 4 17 0 -0.595490 -0.000745 1.659616 5 17 0 -3.371432 1.904696 0.000000 6 35 0 2.141521 2.065047 -0.000013 7 35 0 2.144485 -2.063219 0.000002 8 17 0 -3.369654 -1.906006 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4516279 0.2637030 0.1906929 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1627.4052000734 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -7469.13106524 A.U. after 8 cycles Convg = 0.3185D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000182992 0.000499471 0.000000363 2 17 -0.000020092 -0.000001224 0.000020368 3 13 0.000259588 0.000035136 -0.000000522 4 17 -0.000020614 -0.000001394 -0.000020210 5 17 0.000003183 -0.000019046 -0.000000083 6 35 -0.000061971 -0.000141260 0.000000012 7 35 -0.000060880 0.000117221 0.000000111 8 17 -0.000282207 -0.000488904 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499471 RMS 0.000172423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000564394 RMS 0.000109698 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.21D+00 RLast= 1.74D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.04148 0.08888 0.11054 0.11362 Eigenvalues --- 0.11374 0.12560 0.12561 0.12687 0.12702 Eigenvalues --- 0.12936 0.12938 0.13213 0.16213 0.16975 Eigenvalues --- 0.17598 0.20543 0.242541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47744085D-06. Quartic linear search produced a step of 0.24865. Iteration 1 RMS(Cart)= 0.00071862 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52994 0.00002 -0.00019 0.00032 0.00014 4.53007 R2 4.52995 0.00002 -0.00019 0.00032 0.00013 4.53009 R3 4.10889 -0.00002 0.00010 -0.00018 -0.00007 4.10881 R4 4.10484 0.00056 0.00180 0.00182 0.00362 4.10846 R5 4.56341 0.00005 0.00085 -0.00015 0.00069 4.56410 R6 4.56338 0.00005 0.00085 -0.00015 0.00070 4.56408 R7 4.32155 -0.00015 -0.00007 -0.00094 -0.00101 4.32054 R8 4.32136 -0.00013 -0.00014 -0.00058 -0.00072 4.32064 A1 1.52943 -0.00009 0.00032 -0.00064 -0.00032 1.52911 A2 1.92514 0.00002 -0.00012 0.00016 0.00004 1.92518 A3 1.92536 0.00003 0.00019 -0.00003 0.00016 1.92552 A4 1.92513 0.00002 -0.00012 0.00016 0.00004 1.92517 A5 1.92536 0.00003 0.00019 -0.00003 0.00016 1.92552 A6 2.13802 -0.00002 -0.00027 0.00014 -0.00013 2.13789 A7 1.61917 0.00010 -0.00011 0.00054 0.00044 1.61961 A8 1.51541 -0.00010 -0.00011 -0.00044 -0.00055 1.51486 A9 1.88865 0.00002 -0.00083 0.00078 -0.00006 1.88860 A10 1.88894 0.00001 -0.00089 0.00071 -0.00018 1.88876 A11 1.88866 0.00002 -0.00084 0.00078 -0.00006 1.88860 A12 1.88895 0.00001 -0.00089 0.00071 -0.00019 1.88876 A13 2.25165 0.00000 0.00255 -0.00195 0.00060 2.25225 A14 1.61918 0.00010 -0.00011 0.00054 0.00043 1.61961 D1 -0.00011 0.00000 0.00006 0.00001 0.00007 -0.00004 D2 1.93354 -0.00001 0.00004 -0.00005 0.00000 1.93354 D3 -1.93403 0.00000 -0.00028 0.00028 0.00000 -1.93403 D4 0.00011 0.00000 -0.00006 -0.00001 -0.00007 0.00004 D5 -1.93355 0.00001 -0.00004 0.00005 0.00001 -1.93355 D6 1.93404 0.00000 0.00028 -0.00028 0.00000 1.93404 D7 0.00011 0.00000 -0.00006 -0.00001 -0.00007 0.00004 D8 -1.88723 0.00001 0.00090 -0.00072 0.00018 -1.88705 D9 1.88777 -0.00002 -0.00108 0.00063 -0.00045 1.88732 D10 -0.00011 0.00000 0.00006 0.00001 0.00007 -0.00004 D11 1.88722 -0.00001 -0.00090 0.00072 -0.00018 1.88705 D12 -1.88776 0.00002 0.00108 -0.00063 0.00045 -1.88731 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.002502 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.283831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701904 -0.011071 -0.000004 2 17 0 0.028140 -0.007666 -1.659389 3 13 0 1.783044 -0.004088 0.000001 4 17 0 0.028147 -0.007648 1.659385 5 17 0 -2.751112 1.893318 -0.000004 6 35 0 2.762090 2.062012 -0.000016 7 35 0 2.770992 -2.066007 0.000001 8 17 0 -2.744479 -1.918890 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.397211 0.000000 3 Al 3.484955 2.415218 0.000000 4 Cl 2.397219 3.318774 2.415208 0.000000 5 Cl 2.174289 3.753870 4.915152 3.753867 0.000000 6 Br 4.921881 3.809405 2.286329 3.809403 5.515782 7 Br 4.922354 3.809670 2.286385 3.809672 6.794843 8 Cl 2.174106 3.754172 4.915784 3.754172 3.812213 6 7 8 6 Br 0.000000 7 Br 4.128029 0.000000 8 Cl 6.794842 5.517433 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.325351 -0.000346 -0.000001 2 17 0 -0.595304 -0.000239 -1.659386 3 13 0 1.159604 -0.000006 0.000004 4 17 0 -0.595297 -0.000221 1.659388 5 17 0 -3.370927 1.906039 -0.000001 6 35 0 2.142586 2.064224 -0.000013 7 35 0 2.143620 -2.063805 0.000003 8 17 0 -3.371560 -1.906174 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4515992 0.2636478 0.1906513 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1627.3038123781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RB+HF-LYP) = -7469.13106667 A.U. after 7 cycles Convg = 0.3817D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009608 0.000051870 0.000000295 2 17 -0.000022506 -0.000008349 0.000022755 3 13 0.000076719 -0.000007425 -0.000000382 4 17 -0.000022925 -0.000008450 -0.000022666 5 17 -0.000010894 -0.000013559 -0.000000058 6 35 0.000003688 -0.000018288 0.000000014 7 35 -0.000009174 0.000032485 0.000000072 8 17 -0.000024517 -0.000028284 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076719 RMS 0.000024255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057088 RMS 0.000023093 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.11D+00 RLast= 4.18D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.04009 0.08901 0.11057 0.11162 Eigenvalues --- 0.11374 0.12536 0.12552 0.12553 0.12621 Eigenvalues --- 0.12688 0.12932 0.12934 0.15035 0.16983 Eigenvalues --- 0.17762 0.20545 0.244681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53438227D-08. Quartic linear search produced a step of 0.12664. Iteration 1 RMS(Cart)= 0.00035233 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53007 0.00000 0.00002 -0.00002 -0.00001 4.53007 R2 4.53009 -0.00001 0.00002 -0.00003 -0.00001 4.53008 R3 4.10881 -0.00001 -0.00001 -0.00004 -0.00005 4.10876 R4 4.10846 0.00004 0.00046 -0.00008 0.00038 4.10884 R5 4.56410 0.00002 0.00009 0.00011 0.00019 4.56429 R6 4.56408 0.00002 0.00009 0.00011 0.00020 4.56428 R7 4.32054 -0.00001 -0.00013 0.00005 -0.00008 4.32045 R8 4.32064 -0.00003 -0.00009 -0.00021 -0.00030 4.32034 A1 1.52911 -0.00005 -0.00004 -0.00018 -0.00022 1.52889 A2 1.92518 0.00002 0.00001 0.00013 0.00013 1.92531 A3 1.92552 0.00001 0.00002 -0.00001 0.00001 1.92553 A4 1.92517 0.00002 0.00001 0.00013 0.00013 1.92530 A5 1.92552 0.00001 0.00002 -0.00001 0.00001 1.92553 A6 2.13789 -0.00002 -0.00002 -0.00008 -0.00010 2.13779 A7 1.61961 0.00005 0.00006 0.00020 0.00026 1.61987 A8 1.51486 -0.00006 -0.00007 -0.00023 -0.00030 1.51456 A9 1.88860 0.00002 -0.00001 0.00018 0.00017 1.88877 A10 1.88876 0.00001 -0.00002 0.00012 0.00010 1.88885 A11 1.88860 0.00002 -0.00001 0.00018 0.00017 1.88877 A12 1.88876 0.00001 -0.00002 0.00012 0.00009 1.88886 A13 2.25225 -0.00002 0.00008 -0.00032 -0.00025 2.25201 A14 1.61961 0.00005 0.00006 0.00020 0.00026 1.61987 D1 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00002 D2 1.93354 0.00001 0.00000 0.00010 0.00010 1.93364 D3 -1.93403 0.00000 0.00000 0.00009 0.00009 -1.93394 D4 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00002 D5 -1.93355 -0.00001 0.00000 -0.00010 -0.00010 -1.93364 D6 1.93404 0.00000 0.00000 -0.00009 -0.00009 1.93394 D7 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00002 D8 -1.88705 0.00000 0.00002 -0.00014 -0.00011 -1.88716 D9 1.88732 0.00000 -0.00006 0.00004 -0.00002 1.88730 D10 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00002 D11 1.88705 0.00000 -0.00002 0.00014 0.00012 1.88716 D12 -1.88731 0.00000 0.00006 -0.00004 0.00002 -1.88729 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-5.590995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3972 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1743 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1741 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4152 -DE/DX = 0.0 ! ! R6 R(3,4) 2.4152 -DE/DX = 0.0 ! ! R7 R(3,6) 2.2863 -DE/DX = 0.0 ! ! R8 R(3,7) 2.2864 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.6113 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3045 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.3242 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3041 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.324 -DE/DX = 0.0 ! ! A6 A(5,1,8) 122.4923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 92.7968 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 86.795 -DE/DX = -0.0001 ! ! A9 A(2,3,6) 108.2086 -DE/DX = 0.0 ! ! A10 A(2,3,7) 108.2178 -DE/DX = 0.0 ! ! A11 A(4,3,6) 108.2088 -DE/DX = 0.0 ! ! A12 A(4,3,7) 108.2182 -DE/DX = 0.0 ! ! A13 A(6,3,7) 129.0446 -DE/DX = 0.0 ! ! A14 A(1,4,3) 92.7969 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) -0.0025 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 110.7836 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -110.8118 -DE/DX = 0.0 ! ! D4 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D5 D(5,1,4,3) -110.784 -DE/DX = 0.0 ! ! D6 D(8,1,4,3) 110.8121 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -108.12 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 108.1353 -DE/DX = 0.0 ! ! D10 D(2,3,4,1) -0.0025 -DE/DX = 0.0 ! ! D11 D(6,3,4,1) 108.1197 -DE/DX = 0.0 ! ! D12 D(7,3,4,1) -108.1349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.701904 -0.011071 -0.000004 2 17 0 0.028140 -0.007666 -1.659389 3 13 0 1.783044 -0.004088 0.000001 4 17 0 0.028147 -0.007648 1.659385 5 17 0 -2.751112 1.893318 -0.000004 6 35 0 2.762090 2.062012 -0.000016 7 35 0 2.770992 -2.066007 0.000001 8 17 0 -2.744479 -1.918890 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.397211 0.000000 3 Al 3.484955 2.415218 0.000000 4 Cl 2.397219 3.318774 2.415208 0.000000 5 Cl 2.174289 3.753870 4.915152 3.753867 0.000000 6 Br 4.921881 3.809405 2.286329 3.809403 5.515782 7 Br 4.922354 3.809670 2.286385 3.809672 6.794843 8 Cl 2.174106 3.754172 4.915784 3.754172 3.812213 6 7 8 6 Br 0.000000 7 Br 4.128029 0.000000 8 Cl 6.794842 5.517433 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.325351 -0.000346 -0.000001 2 17 0 -0.595304 -0.000239 -1.659386 3 13 0 1.159604 -0.000006 0.000004 4 17 0 -0.595297 -0.000221 1.659388 5 17 0 -3.370927 1.906039 -0.000001 6 35 0 2.142586 2.064224 -0.000013 7 35 0 2.143620 -2.063805 0.000003 8 17 0 -3.371560 -1.906174 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4515992 0.2636478 0.1906513 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81017-482.81013-101.59683-101.59680-101.54984 Alpha occ. eigenvalues -- -101.54981 -61.78994 -61.78931 -56.33319 -56.33318 Alpha occ. eigenvalues -- -56.33086 -56.33082 -56.33065 -56.33060 -56.21605 Alpha occ. eigenvalues -- -56.20577 -9.53091 -9.53085 -9.48363 -9.48359 Alpha occ. eigenvalues -- -8.56563 -8.56528 -7.28969 -7.28967 -7.28785 Alpha occ. eigenvalues -- -7.28784 -7.28350 -7.28346 -7.24466 -7.24463 Alpha occ. eigenvalues -- -7.23740 -7.23735 -7.23718 -7.23714 -6.53032 Alpha occ. eigenvalues -- -6.53031 -6.52022 -6.52020 -6.52001 -6.51999 Alpha occ. eigenvalues -- -4.30512 -4.29771 -2.85815 -2.85796 -2.85717 Alpha occ. eigenvalues -- -2.85052 -2.85020 -2.84984 -2.64677 -2.64669 Alpha occ. eigenvalues -- -2.64379 -2.64371 -2.64364 -2.64355 -2.63552 Alpha occ. eigenvalues -- -2.63551 -2.63551 -2.63550 -0.91055 -0.88730 Alpha occ. eigenvalues -- -0.85220 -0.84365 -0.80707 -0.79877 -0.51969 Alpha occ. eigenvalues -- -0.50149 -0.45867 -0.43610 -0.43305 -0.41340 Alpha occ. eigenvalues -- -0.40467 -0.40204 -0.39545 -0.37957 -0.36198 Alpha occ. eigenvalues -- -0.36000 -0.35045 -0.34696 -0.34203 -0.34183 Alpha occ. eigenvalues -- -0.33186 -0.32938 Alpha virt. eigenvalues -- -0.11421 -0.09495 -0.06553 -0.01934 -0.00784 Alpha virt. eigenvalues -- -0.00252 0.01861 0.03509 0.07357 0.11603 Alpha virt. eigenvalues -- 0.12363 0.13643 0.13907 0.16003 0.17394 Alpha virt. eigenvalues -- 0.20353 0.36091 0.38948 0.39643 0.41270 Alpha virt. eigenvalues -- 0.43205 0.44890 0.45017 0.46095 0.50556 Alpha virt. eigenvalues -- 0.52094 0.52744 0.52988 0.55036 0.55505 Alpha virt. eigenvalues -- 0.57330 0.57865 0.58319 0.61146 0.63056 Alpha virt. eigenvalues -- 0.66715 0.68327 0.77011 0.80207 0.84155 Alpha virt. eigenvalues -- 6.88363 6.92189 43.03800 43.59932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.364098 0.126373 -0.066132 0.126372 0.318960 -0.002878 2 Cl 0.126373 17.242501 0.090926 -0.054625 -0.022973 -0.024559 3 Al -0.066132 0.090926 11.503489 0.090926 -0.003463 0.344268 4 Cl 0.126372 -0.054625 0.090926 17.242501 -0.022973 -0.024559 5 Cl 0.318960 -0.022973 -0.003463 -0.022973 17.017673 0.000010 6 Br -0.002878 -0.024559 0.344268 -0.024559 0.000010 34.906958 7 Br -0.002880 -0.024546 0.344263 -0.024546 -0.000002 -0.015953 8 Cl 0.318968 -0.022956 -0.003462 -0.022956 -0.022463 -0.000002 7 8 1 Al -0.002880 0.318968 2 Cl -0.024546 -0.022956 3 Al 0.344263 -0.003462 4 Cl -0.024546 -0.022956 5 Cl -0.000002 -0.022463 6 Br -0.015953 -0.000002 7 Br 34.906948 0.000010 8 Cl 0.000010 17.017535 Mulliken atomic charges: 1 1 Al 0.817118 2 Cl -0.310142 3 Al 0.699184 4 Cl -0.310142 5 Cl -0.264767 6 Br -0.183284 7 Br -0.183294 8 Cl -0.264674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.817118 2 Cl -0.310142 3 Al 0.699184 4 Cl -0.310142 5 Cl -0.264767 6 Br -0.183284 7 Br -0.183294 8 Cl -0.264674 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4998.2357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3028 Y= -0.0019 Z= 0.0000 Tot= 1.3028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.2793 YY= -125.9129 ZZ= -116.4443 XY= 0.0039 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7338 YY= -3.3674 ZZ= 6.1012 XY= 0.0039 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.9669 YYY= 0.0103 ZZZ= -0.0003 XYY= 55.3555 XXY= -0.0004 XXZ= -0.0003 XZZ= 38.6984 YZZ= 0.0046 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3689.3787 YYYY= -1651.8523 ZZZZ= -585.3266 XXXY= -0.0259 XXXZ= 0.0035 YYYX= -0.0346 YYYZ= 0.0020 ZZZX= 0.0025 ZZZY= 0.0020 XXYY= -936.9474 XXZZ= -661.0582 YYZZ= -375.8616 XXYZ= 0.0011 YYXZ= 0.0008 ZZXY= -0.0077 N-N= 1.627303812378D+03 E-N=-2.106252036773D+04 KE= 7.442179725614D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# opt b 3lyp/6-31g geom=connectivity||Al2Cl4Br2 geminal opt||0,1|Al,-1.7019043 187,-0.0110706298,-0.0000037038|Cl,0.0281396769,-0.0076657897,-1.65938 86108|Al,1.7830440955,-0.0040878334,0.0000012919|Cl,0.0281466629,-0.00 76477936,1.6593848984|Cl,-2.75111204,1.8933177308,-0.0000037322|Br,2.7 620899267,2.0620118884,-0.0000158923|Br,2.7709924457,-2.0660074267,0.0 000006745|Cl,-2.7444785189,-1.918889886,0.0000134043||Version=IA32W-G0 3RevE.01|State=1-A|HF=-7469.1310667|RMSD=3.817e-009|RMSF=2.426e-005|Th ermal=0.|Dipole=0.5125765,0.0002382,-0.0000008|PG=C01 [X(Al2Br2Cl4)]|| @ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 6 minutes 12.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:45:58 2011.