Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86325/Gau-27568.inp" -scrdir="/home/scan-user-1/run/86325/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27569. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341168.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- A2Cl4Br2_2_631G(d,p) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -3.09317 -1.00292 -0.93837 Br -0.13614 -0.08862 1.6363 Cl -2.83583 2.49591 0.83628 Cl 2.6471 2.44504 0.8037 Cl 2.61269 -0.96397 -0.89996 Al 1.60041 0.72554 0.00513 Al -1.90556 0.72108 -0.00059 Cl -0.13706 1.44952 -1.44253 Add virtual bond connecting atoms Cl8 and Al6 Dist= 4.49D+00. Add virtual bond connecting atoms Br2 and Al7 Dist= 4.81D+00. Add virtual bond connecting atoms Cl8 and Al7 Dist= 4.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2939 estimate D2E/DX2 ! ! R2 R(2,6) 2.5178 estimate D2E/DX2 ! ! R3 R(2,7) 2.5428 estimate D2E/DX2 ! ! R4 R(3,7) 2.1716 estimate D2E/DX2 ! ! R5 R(4,6) 2.1656 estimate D2E/DX2 ! ! R6 R(5,6) 2.1676 estimate D2E/DX2 ! ! R7 R(6,8) 2.3746 estimate D2E/DX2 ! ! R8 R(7,8) 2.3953 estimate D2E/DX2 ! ! A1 A(6,2,7) 87.7032 estimate D2E/DX2 ! ! A2 A(2,6,4) 110.5611 estimate D2E/DX2 ! ! A3 A(2,6,5) 109.9123 estimate D2E/DX2 ! ! A4 A(2,6,8) 89.3637 estimate D2E/DX2 ! ! A5 A(4,6,5) 123.171 estimate D2E/DX2 ! ! A6 A(4,6,8) 109.6556 estimate D2E/DX2 ! ! A7 A(5,6,8) 108.9528 estimate D2E/DX2 ! ! A8 A(1,7,2) 112.5883 estimate D2E/DX2 ! ! A9 A(1,7,3) 123.3675 estimate D2E/DX2 ! ! A10 A(1,7,8) 111.389 estimate D2E/DX2 ! ! A11 A(2,7,3) 108.0755 estimate D2E/DX2 ! ! A12 A(2,7,8) 88.315 estimate D2E/DX2 ! ! A13 A(3,7,8) 107.4412 estimate D2E/DX2 ! ! A14 A(6,8,7) 94.6175 estimate D2E/DX2 ! ! D1 D(7,2,6,4) 110.9779 estimate D2E/DX2 ! ! D2 D(7,2,6,5) -109.7867 estimate D2E/DX2 ! ! D3 D(7,2,6,8) 0.1779 estimate D2E/DX2 ! ! D4 D(6,2,7,1) 112.339 estimate D2E/DX2 ! ! D5 D(6,2,7,3) -107.984 estimate D2E/DX2 ! ! D6 D(6,2,7,8) -0.1764 estimate D2E/DX2 ! ! D7 D(2,6,8,7) -0.1893 estimate D2E/DX2 ! ! D8 D(4,6,8,7) -111.8428 estimate D2E/DX2 ! ! D9 D(5,6,8,7) 110.6846 estimate D2E/DX2 ! ! D10 D(1,7,8,6) -113.4642 estimate D2E/DX2 ! ! D11 D(2,7,8,6) 0.1875 estimate D2E/DX2 ! ! D12 D(3,7,8,6) 108.616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -3.093168 -1.002918 -0.938372 2 35 0 -0.136138 -0.088623 1.636295 3 17 0 -2.835826 2.495914 0.836280 4 17 0 2.647096 2.445040 0.803699 5 17 0 2.612691 -0.963966 -0.899959 6 13 0 1.600412 0.725537 0.005129 7 13 0 -1.905558 0.721084 -0.000586 8 17 0 -0.137063 1.449518 -1.442533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 4.026024 0.000000 3 Cl 3.931595 3.822064 0.000000 4 Cl 6.919094 3.854745 5.483255 0.000000 5 Cl 5.706121 3.841207 6.683684 3.811162 0.000000 6 Al 5.089936 2.517770 4.848222 2.165630 2.167559 7 Al 2.293914 2.542804 2.171581 4.934122 4.905389 8 Cl 3.873910 3.441665 3.683918 3.713242 3.698708 6 7 8 6 Al 0.000000 7 Al 3.505977 0.000000 8 Cl 2.374593 2.395287 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5328073 0.2539066 0.2228516 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.1644458562 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.89D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.52913400 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.97890-482.93435-101.60098-101.55453-101.55424 Alpha occ. eigenvalues -- -101.55278 -61.94040 -61.89650 -56.45713 -56.45662 Alpha occ. eigenvalues -- -56.45521 -56.41385 -56.41182 -56.41178 -56.18776 Alpha occ. eigenvalues -- -56.18614 -9.51965 -9.47182 -9.47153 -9.47005 Alpha occ. eigenvalues -- -8.64881 -8.60561 -7.27891 -7.27746 -7.27424 Alpha occ. eigenvalues -- -7.23261 -7.23232 -7.23084 -7.22752 -7.22731 Alpha occ. eigenvalues -- -7.22723 -7.22703 -7.22576 -7.22554 -6.59567 Alpha occ. eigenvalues -- -6.59465 -6.58963 -6.55510 -6.54790 -6.54762 Alpha occ. eigenvalues -- -4.26078 -4.25934 -2.81577 -2.81453 -2.81439 Alpha occ. eigenvalues -- -2.81311 -2.81261 -2.81115 -2.71350 -2.71341 Alpha occ. eigenvalues -- -2.70933 -2.70854 -2.70748 -2.67142 -2.66937 Alpha occ. eigenvalues -- -2.66914 -2.66339 -2.66339 -0.88081 -0.83278 Alpha occ. eigenvalues -- -0.82747 -0.82310 -0.82128 -0.78309 -0.49304 Alpha occ. eigenvalues -- -0.48332 -0.43272 -0.42153 -0.41370 -0.39765 Alpha occ. eigenvalues -- -0.39231 -0.38310 -0.37836 -0.36176 -0.35039 Alpha occ. eigenvalues -- -0.34869 -0.34294 -0.34191 -0.33834 -0.33451 Alpha occ. eigenvalues -- -0.32420 -0.32073 Alpha virt. eigenvalues -- -0.08453 -0.07336 -0.04432 0.00176 0.01116 Alpha virt. eigenvalues -- 0.01398 0.02601 0.03689 0.07798 0.11204 Alpha virt. eigenvalues -- 0.12492 0.14436 0.14939 0.16203 0.17576 Alpha virt. eigenvalues -- 0.19394 0.23930 0.27794 0.30370 0.30789 Alpha virt. eigenvalues -- 0.31599 0.33425 0.34020 0.34742 0.36341 Alpha virt. eigenvalues -- 0.38136 0.39298 0.40883 0.41221 0.42916 Alpha virt. eigenvalues -- 0.43639 0.43988 0.44387 0.46782 0.47472 Alpha virt. eigenvalues -- 0.48291 0.48996 0.49862 0.50988 0.51876 Alpha virt. eigenvalues -- 0.53426 0.53728 0.54425 0.55425 0.56172 Alpha virt. eigenvalues -- 0.58528 0.59351 0.59730 0.60788 0.61590 Alpha virt. eigenvalues -- 0.62398 0.64097 0.66368 0.67530 0.67933 Alpha virt. eigenvalues -- 0.69976 0.73099 0.82250 0.82321 0.85300 Alpha virt. eigenvalues -- 0.85415 0.85646 0.85665 0.85911 0.86221 Alpha virt. eigenvalues -- 0.87038 0.90500 0.91294 0.91745 0.93442 Alpha virt. eigenvalues -- 0.93486 0.95376 0.96318 0.98196 1.00936 Alpha virt. eigenvalues -- 1.04442 1.07678 1.19586 1.21079 1.23058 Alpha virt. eigenvalues -- 1.64577 1.68463 2.01391 2.04305 4.22317 Alpha virt. eigenvalues -- 4.25448 4.27500 4.27870 8.71140 8.74374 Alpha virt. eigenvalues -- 75.74161 76.39634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.770904 -0.013450 -0.013930 -0.000001 0.000000 -0.002608 2 Br -0.013450 34.865366 -0.016077 -0.014701 -0.015362 0.215632 3 Cl -0.013930 -0.016077 16.897161 0.000009 -0.000001 -0.002392 4 Cl -0.000001 -0.014701 0.000009 16.883702 -0.012871 0.387088 5 Cl 0.000000 -0.015362 -0.000001 -0.012871 16.890048 0.385746 6 Al -0.002608 0.215632 -0.002392 0.387088 0.385746 11.193165 7 Al 0.433337 0.205081 0.382187 -0.002552 -0.002297 -0.013682 8 Cl -0.013814 -0.041917 -0.015838 -0.014512 -0.015247 0.180764 7 8 1 Br 0.433337 -0.013814 2 Br 0.205081 -0.041917 3 Cl 0.382187 -0.015838 4 Cl -0.002552 -0.014512 5 Cl -0.002297 -0.015247 6 Al -0.013682 0.180764 7 Al 11.208480 0.170907 8 Cl 0.170907 16.992179 Mulliken charges: 1 1 Br -0.160437 2 Br -0.184572 3 Cl -0.231117 4 Cl -0.226162 5 Cl -0.230016 6 Al 0.656287 7 Al 0.618539 8 Cl -0.242522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.160437 2 Br -0.184572 3 Cl -0.231117 4 Cl -0.226162 5 Cl -0.230016 6 Al 0.656287 7 Al 0.618539 8 Cl -0.242522 Electronic spatial extent (au): = 4878.4845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5690 Y= -0.9567 Z= 0.3658 Tot= 1.1717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3383 YY= -119.5376 ZZ= -110.8258 XY= 1.9530 XZ= 1.1546 YZ= -4.4933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1044 YY= -2.3037 ZZ= 6.4081 XY= 1.9530 XZ= 1.1546 YZ= -4.4933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.5638 YYY= -220.5346 ZZZ= -7.6034 XYY= 32.7006 XXY= -82.2143 XXZ= -6.3886 XZZ= 32.2541 YZZ= -69.3854 YYZ= -11.8052 XYZ= -1.3400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3425.2111 YYYY= -1518.1943 ZZZZ= -833.5953 XXXY= -7.0804 XXXZ= -39.4867 YYYX= -23.6967 YYYZ= -156.2596 ZZZX= -52.9469 ZZZY= -160.0582 XXYY= -835.7450 XXZZ= -684.9139 YYZZ= -386.6914 XXYZ= -68.8509 YYXZ= -12.3126 ZZXY= -7.4863 N-N= 1.675164445856D+03 E-N=-2.114482231663D+04 KE= 7.429599308803D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.010383166 0.014187977 0.007622869 2 35 -0.000884624 0.005753245 -0.013299515 3 17 0.008618292 -0.018023731 -0.008733022 4 17 -0.009629012 -0.017430762 -0.008319644 5 17 -0.009041335 0.017328088 0.009049035 6 13 -0.000402973 -0.000407587 -0.000247328 7 13 0.001651727 0.005016810 0.002744056 8 17 -0.000695241 -0.006424041 0.011183550 ------------------------------------------------------------------- Cartesian Forces: Max 0.018023731 RMS 0.009543040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021787455 RMS 0.008464218 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07243 0.07534 0.10504 0.10951 Eigenvalues --- 0.12214 0.12804 0.12882 0.13268 0.13283 Eigenvalues --- 0.13342 0.16311 0.17086 0.17841 0.20555 Eigenvalues --- 0.20787 0.20899 0.25000 RFO step: Lambda=-1.51979333D-02 EMin= 2.30021842D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.06374172 RMS(Int)= 0.00019682 Iteration 2 RMS(Cart)= 0.00027022 RMS(Int)= 0.00003936 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33487 -0.01916 0.00000 -0.13941 -0.13941 4.19546 R2 4.75790 -0.01131 0.00000 -0.11869 -0.11870 4.63920 R3 4.80520 -0.01245 0.00000 -0.13238 -0.13235 4.67285 R4 4.10369 -0.02179 0.00000 -0.08958 -0.08958 4.01411 R5 4.09245 -0.02156 0.00000 -0.08729 -0.08729 4.00515 R6 4.09609 -0.02151 0.00000 -0.08751 -0.08751 4.00859 R7 4.48733 -0.01148 0.00000 -0.08042 -0.08045 4.40688 R8 4.52644 -0.01230 0.00000 -0.08741 -0.08740 4.43903 A1 1.53071 -0.00417 0.00000 -0.00708 -0.00703 1.52368 A2 1.92965 0.00024 0.00000 0.00187 0.00187 1.93153 A3 1.91833 0.00009 0.00000 0.00362 0.00359 1.92192 A4 1.55969 0.00412 0.00000 0.01397 0.01388 1.57357 A5 2.14974 -0.00198 0.00000 -0.01178 -0.01179 2.13795 A6 1.91385 -0.00027 0.00000 -0.00085 -0.00085 1.91300 A7 1.90159 -0.00039 0.00000 0.00099 0.00093 1.90251 A8 1.96504 -0.00174 0.00000 -0.00778 -0.00776 1.95728 A9 2.15317 -0.00018 0.00000 -0.00351 -0.00353 2.14964 A10 1.94411 -0.00208 0.00000 -0.00962 -0.00962 1.93449 A11 1.88627 0.00079 0.00000 0.00660 0.00652 1.89279 A12 1.54139 0.00441 0.00000 0.01769 0.01774 1.55912 A13 1.87520 0.00023 0.00000 0.00340 0.00331 1.87851 A14 1.65139 -0.00437 0.00000 -0.02455 -0.02458 1.62681 D1 1.93693 0.00092 0.00000 0.00211 0.00210 1.93903 D2 -1.91614 -0.00162 0.00000 -0.00959 -0.00964 -1.92578 D3 0.00311 -0.00045 0.00000 -0.00277 -0.00281 0.00029 D4 1.96069 -0.00013 0.00000 -0.00110 -0.00111 1.95958 D5 -1.88468 -0.00133 0.00000 -0.00723 -0.00731 -1.89198 D6 -0.00308 0.00045 0.00000 0.00275 0.00279 -0.00029 D7 -0.00330 0.00048 0.00000 0.00298 0.00299 -0.00031 D8 -1.95203 -0.00131 0.00000 -0.00422 -0.00421 -1.95623 D9 1.93181 0.00203 0.00000 0.01203 0.01204 1.94385 D10 -1.98032 -0.00013 0.00000 -0.00051 -0.00048 -1.98080 D11 0.00327 -0.00048 0.00000 -0.00295 -0.00297 0.00031 D12 1.89571 0.00179 0.00000 0.00992 0.00997 1.90568 Item Value Threshold Converged? Maximum Force 0.021787 0.000450 NO RMS Force 0.008464 0.000300 NO Maximum Displacement 0.179244 0.001800 NO RMS Displacement 0.063666 0.001200 NO Predicted change in Energy=-8.221566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.998316 -0.951063 -0.904052 2 35 0 -0.143774 -0.075561 1.599412 3 17 0 -2.780082 2.452624 0.818819 4 17 0 2.578449 2.398382 0.786443 5 17 0 2.549350 -0.926516 -0.876848 6 13 0 1.545348 0.720540 0.005703 7 13 0 -1.856064 0.722299 0.003775 8 17 0 -0.142464 1.440881 -1.433299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.896440 0.000000 3 Cl 3.821124 3.735126 0.000000 4 Cl 6.721374 3.767202 5.358903 0.000000 5 Cl 5.547788 3.756182 6.534273 3.717840 0.000000 6 Al 4.926134 2.454958 4.729758 2.119436 2.121252 7 Al 2.220142 2.472767 2.124177 4.804865 4.785579 8 Cl 3.762630 3.390712 3.612850 3.639702 3.627681 6 7 8 6 Al 0.000000 7 Al 3.401413 0.000000 8 Cl 2.332022 2.349035 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5572444 0.2679336 0.2355743 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1718.0627849379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.018424 0.013712 -0.000701 Rot= 1.000000 -0.000032 0.000062 -0.000036 Ang= -0.01 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53824909 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000787205 -0.001447554 -0.000892566 2 35 -0.000435547 0.000836472 -0.002627968 3 17 0.002951037 -0.006754291 -0.003405272 4 17 -0.003178923 -0.006720510 -0.003315032 5 17 -0.002885173 0.006857407 0.003466917 6 13 -0.002402084 0.000343973 -0.001656002 7 13 0.007040787 0.009774250 0.003591624 8 17 -0.000302892 -0.002889747 0.004838298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009774250 RMS 0.004129926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008133496 RMS 0.003211750 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= -9.12D-03 DEPred=-8.22D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0219D-01 Trust test= 1.11D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06872 0.07483 0.10265 0.11384 Eigenvalues --- 0.12449 0.13140 0.13362 0.13473 0.13488 Eigenvalues --- 0.13540 0.15784 0.16798 0.17696 0.18375 Eigenvalues --- 0.20650 0.20850 0.24948 RFO step: Lambda=-1.42811248D-03 EMin= 2.29999000D-03 Quartic linear search produced a step of 0.35134. Iteration 1 RMS(Cart)= 0.03448544 RMS(Int)= 0.00018602 Iteration 2 RMS(Cart)= 0.00021358 RMS(Int)= 0.00006376 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19546 0.00186 -0.04898 0.07626 0.02728 4.22274 R2 4.63920 -0.00311 -0.04170 -0.00831 -0.05002 4.58918 R3 4.67285 -0.00372 -0.04650 -0.01241 -0.05889 4.61396 R4 4.01411 -0.00809 -0.03147 -0.02291 -0.05438 3.95973 R5 4.00515 -0.00809 -0.03067 -0.02287 -0.05354 3.95161 R6 4.00859 -0.00813 -0.03074 -0.02333 -0.05408 3.95451 R7 4.40688 -0.00562 -0.02826 -0.03242 -0.06070 4.34618 R8 4.43903 -0.00598 -0.03071 -0.03446 -0.06517 4.37387 A1 1.52368 -0.00365 -0.00247 -0.01897 -0.02139 1.50229 A2 1.93153 0.00021 0.00066 0.00186 0.00250 1.93403 A3 1.92192 0.00028 0.00126 0.00458 0.00575 1.92768 A4 1.57357 0.00316 0.00488 0.01382 0.01859 1.59216 A5 2.13795 -0.00187 -0.00414 -0.01356 -0.01773 2.12021 A6 1.91300 -0.00018 -0.00030 -0.00036 -0.00070 1.91230 A7 1.90251 -0.00016 0.00033 0.00167 0.00186 1.90438 A8 1.95728 -0.00100 -0.00273 -0.00412 -0.00681 1.95047 A9 2.14964 -0.00039 -0.00124 -0.00503 -0.00630 2.14335 A10 1.93449 -0.00135 -0.00338 -0.00650 -0.00987 1.92462 A11 1.89279 0.00052 0.00229 0.00522 0.00739 1.90019 A12 1.55912 0.00332 0.00623 0.01490 0.02115 1.58028 A13 1.87851 0.00001 0.00116 0.00158 0.00257 1.88108 A14 1.62681 -0.00283 -0.00864 -0.00975 -0.01837 1.60843 D1 1.93903 0.00087 0.00074 0.00162 0.00238 1.94141 D2 -1.92578 -0.00136 -0.00339 -0.01172 -0.01521 -1.94098 D3 0.00029 -0.00026 -0.00099 -0.00388 -0.00490 -0.00461 D4 1.95958 0.00007 -0.00039 0.00260 0.00219 1.96177 D5 -1.89198 -0.00096 -0.00257 -0.00352 -0.00623 -1.89821 D6 -0.00029 0.00025 0.00098 0.00385 0.00487 0.00458 D7 -0.00031 0.00027 0.00105 0.00408 0.00516 0.00485 D8 -1.95623 -0.00115 -0.00148 -0.00319 -0.00465 -1.96089 D9 1.94385 0.00172 0.00423 0.01432 0.01860 1.96244 D10 -1.98080 -0.00034 -0.00017 -0.00471 -0.00482 -1.98562 D11 0.00031 -0.00027 -0.00104 -0.00405 -0.00513 -0.00482 D12 1.90568 0.00139 0.00350 0.00655 0.01012 1.91580 Item Value Threshold Converged? Maximum Force 0.008133 0.000450 NO RMS Force 0.003212 0.000300 NO Maximum Displacement 0.081886 0.001800 NO RMS Displacement 0.034463 0.001200 NO Predicted change in Energy=-1.571384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.968471 -0.947592 -0.905219 2 35 0 -0.145746 -0.075195 1.598791 3 17 0 -2.736750 2.439241 0.807461 4 17 0 2.539831 2.369871 0.769229 5 17 0 2.516400 -0.893636 -0.865072 6 13 0 1.507302 0.718998 0.006856 7 13 0 -1.816408 0.732992 0.012240 8 17 0 -0.143713 1.436905 -1.424334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.872844 0.000000 3 Cl 3.802315 3.696200 0.000000 4 Cl 6.644602 3.725432 5.277175 0.000000 5 Cl 5.485284 3.718533 6.442128 3.649927 0.000000 6 Al 4.862299 2.428490 4.648891 2.091103 2.092636 7 Al 2.234578 2.441603 2.095398 4.714789 4.710501 8 Cl 3.732903 3.380197 3.565028 3.589367 3.580558 6 7 8 6 Al 0.000000 7 Al 3.323745 0.000000 8 Cl 2.299902 2.314551 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5660044 0.2738964 0.2415002 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1735.4064422605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006352 0.000956 -0.000304 Rot= 1.000000 -0.000061 0.000348 -0.000320 Ang= -0.05 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53970896 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000789750 0.000919741 0.000522137 2 35 -0.000546015 -0.001363758 0.001762171 3 17 -0.001132727 0.000702835 0.000236600 4 17 0.001220511 0.001110211 0.000489963 5 17 0.001289608 -0.000870444 -0.000505788 6 13 -0.003145343 0.000154166 -0.001262530 7 13 0.002129538 -0.000099517 -0.001418798 8 17 -0.000605322 -0.000553234 0.000176245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145343 RMS 0.001177031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738484 RMS 0.000897154 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-03 DEPred=-1.57D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8798D-01 Trust test= 9.29D-01 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07328 0.07886 0.09519 0.10665 Eigenvalues --- 0.12484 0.13286 0.13461 0.13721 0.13766 Eigenvalues --- 0.13809 0.15256 0.16544 0.17580 0.20530 Eigenvalues --- 0.20818 0.21220 0.25316 RFO step: Lambda=-1.70891163D-04 EMin= 2.30051656D-03 Quartic linear search produced a step of -0.00485. Iteration 1 RMS(Cart)= 0.00820532 RMS(Int)= 0.00003643 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00001690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22274 -0.00131 -0.00013 -0.01200 -0.01214 4.21061 R2 4.58918 0.00114 0.00024 0.01001 0.01025 4.59943 R3 4.61396 0.00041 0.00029 0.00143 0.00173 4.61569 R4 3.95973 0.00116 0.00026 0.00207 0.00233 3.96206 R5 3.95161 0.00166 0.00026 0.00442 0.00468 3.95629 R6 3.95451 0.00150 0.00026 0.00368 0.00395 3.95846 R7 4.34618 -0.00061 0.00029 -0.00840 -0.00812 4.33807 R8 4.37387 -0.00136 0.00032 -0.01395 -0.01364 4.36023 A1 1.50229 -0.00174 0.00010 -0.01108 -0.01095 1.49134 A2 1.93403 0.00012 -0.00001 0.00021 0.00021 1.93423 A3 1.92768 0.00010 -0.00003 0.00271 0.00266 1.93034 A4 1.59216 0.00126 -0.00009 0.00617 0.00605 1.59821 A5 2.12021 -0.00104 0.00009 -0.00792 -0.00784 2.11237 A6 1.91230 0.00012 0.00000 0.00036 0.00037 1.91266 A7 1.90438 0.00007 -0.00001 0.00244 0.00242 1.90679 A8 1.95047 -0.00079 0.00003 -0.00558 -0.00555 1.94492 A9 2.14335 -0.00052 0.00003 -0.00461 -0.00458 2.13877 A10 1.92462 -0.00077 0.00005 -0.00548 -0.00542 1.91920 A11 1.90019 0.00064 -0.00004 0.00589 0.00582 1.90600 A12 1.58028 0.00158 -0.00010 0.00929 0.00918 1.58946 A13 1.88108 0.00048 -0.00001 0.00472 0.00466 1.88574 A14 1.60843 -0.00111 0.00009 -0.00442 -0.00435 1.60408 D1 1.94141 0.00041 -0.00001 -0.00168 -0.00169 1.93972 D2 -1.94098 -0.00087 0.00007 -0.01028 -0.01021 -1.95120 D3 -0.00461 -0.00027 0.00002 -0.00468 -0.00466 -0.00927 D4 1.96177 -0.00003 -0.00001 0.00176 0.00174 1.96350 D5 -1.89821 -0.00090 0.00003 -0.00451 -0.00452 -1.90274 D6 0.00458 0.00027 -0.00002 0.00466 0.00464 0.00922 D7 0.00485 0.00028 -0.00003 0.00494 0.00493 0.00978 D8 -1.96089 -0.00036 0.00002 0.00222 0.00225 -1.95863 D9 1.96244 0.00089 -0.00009 0.01061 0.01053 1.97298 D10 -1.98562 0.00006 0.00002 -0.00174 -0.00172 -1.98734 D11 -0.00482 -0.00028 0.00002 -0.00493 -0.00492 -0.00975 D12 1.91580 0.00101 -0.00005 0.00511 0.00508 1.92089 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.019770 0.001800 NO RMS Displacement 0.008207 0.001200 NO Predicted change in Energy=-8.575841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.958010 -0.938485 -0.902189 2 35 0 -0.149412 -0.084988 1.606155 3 17 0 -2.738852 2.441589 0.804737 4 17 0 2.534494 2.368822 0.766308 5 17 0 2.521462 -0.890647 -0.867079 6 13 0 1.498972 0.716333 0.004701 7 13 0 -1.809446 0.736667 0.013969 8 17 0 -0.146763 1.432296 -1.426648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.861148 0.000000 3 Cl 3.792958 3.705544 0.000000 4 Cl 6.624935 3.732276 5.273988 0.000000 5 Cl 5.479793 3.728209 6.447454 3.645856 0.000000 6 Al 4.839996 2.433915 4.644967 2.093579 2.094724 7 Al 2.228156 2.442516 2.096632 4.701038 4.709688 8 Cl 3.714669 3.391173 3.566045 3.588214 3.581705 6 7 8 6 Al 0.000000 7 Al 3.308494 0.000000 8 Cl 2.295607 2.307334 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5648020 0.2745772 0.2425020 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.4728978525 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001340 -0.000273 0.001865 Rot= 1.000000 -0.000290 0.000106 0.000095 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53982244 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000355613 -0.000703920 -0.000314240 2 35 -0.000009346 -0.000531124 0.000569832 3 17 -0.000668145 0.000518715 0.000213236 4 17 0.000658946 0.000601584 0.000305446 5 17 0.000703620 -0.000479153 -0.000232845 6 13 -0.001760656 -0.000123515 -0.000431761 7 13 0.001590329 0.000894214 -0.000031089 8 17 -0.000159135 -0.000176800 -0.000078579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760656 RMS 0.000659890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913380 RMS 0.000434196 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-8.58D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.4853D-01 1.1179D-01 Trust test= 1.32D+00 RLast= 3.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06288 0.07488 0.08149 0.10738 Eigenvalues --- 0.12488 0.13596 0.13678 0.13856 0.13876 Eigenvalues --- 0.14452 0.16069 0.16408 0.17512 0.19120 Eigenvalues --- 0.20682 0.20843 0.23753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.95495283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48627 -0.48627 Iteration 1 RMS(Cart)= 0.00565756 RMS(Int)= 0.00002808 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21061 0.00084 -0.00590 0.01157 0.00567 4.21628 R2 4.59943 0.00022 0.00499 -0.00255 0.00243 4.60187 R3 4.61569 0.00021 0.00084 0.00025 0.00110 4.61679 R4 3.96206 0.00080 0.00113 0.00273 0.00386 3.96592 R5 3.95629 0.00091 0.00227 0.00283 0.00511 3.96140 R6 3.95846 0.00081 0.00192 0.00232 0.00424 3.96269 R7 4.33807 -0.00018 -0.00395 -0.00186 -0.00581 4.33226 R8 4.36023 -0.00039 -0.00663 -0.00264 -0.00927 4.35096 A1 1.49134 -0.00066 -0.00533 -0.00242 -0.00772 1.48362 A2 1.93423 0.00001 0.00010 -0.00078 -0.00067 1.93356 A3 1.93034 0.00004 0.00130 0.00090 0.00216 1.93251 A4 1.59821 0.00056 0.00294 0.00255 0.00547 1.60368 A5 2.11237 -0.00055 -0.00381 -0.00354 -0.00736 2.10502 A6 1.91266 0.00013 0.00018 0.00061 0.00080 1.91346 A7 1.90679 0.00013 0.00118 0.00200 0.00315 1.90994 A8 1.94492 -0.00046 -0.00270 -0.00331 -0.00600 1.93892 A9 2.13877 -0.00023 -0.00223 -0.00143 -0.00365 2.13512 A10 1.91920 -0.00030 -0.00264 -0.00171 -0.00433 1.91487 A11 1.90600 0.00033 0.00283 0.00267 0.00545 1.91146 A12 1.58946 0.00060 0.00447 0.00204 0.00650 1.59597 A13 1.88574 0.00031 0.00227 0.00286 0.00507 1.89081 A14 1.60408 -0.00050 -0.00212 -0.00216 -0.00429 1.59979 D1 1.93972 0.00024 -0.00082 0.00216 0.00133 1.94105 D2 -1.95120 -0.00051 -0.00497 -0.00282 -0.00780 -1.95900 D3 -0.00927 -0.00013 -0.00227 0.00056 -0.00171 -0.01098 D4 1.96350 -0.00002 0.00084 -0.00213 -0.00130 1.96221 D5 -1.90274 -0.00047 -0.00220 -0.00477 -0.00702 -1.90975 D6 0.00922 0.00013 0.00226 -0.00056 0.00171 0.01093 D7 0.00978 0.00014 0.00240 -0.00059 0.00183 0.01161 D8 -1.95863 -0.00011 0.00110 -0.00088 0.00022 -1.95841 D9 1.97298 0.00042 0.00512 0.00172 0.00686 1.97984 D10 -1.98734 0.00016 -0.00083 0.00364 0.00280 -1.98454 D11 -0.00975 -0.00014 -0.00239 0.00059 -0.00182 -0.01157 D12 1.92089 0.00047 0.00247 0.00456 0.00707 1.92796 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.015699 0.001800 NO RMS Displacement 0.005655 0.001200 NO Predicted change in Energy=-3.190057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.949702 -0.938234 -0.901466 2 35 0 -0.150503 -0.088772 1.611092 3 17 0 -2.744971 2.444282 0.803811 4 17 0 2.534405 2.365427 0.765031 5 17 0 2.523618 -0.890282 -0.868478 6 13 0 1.492037 0.714226 0.002533 7 13 0 -1.803714 0.742114 0.015709 8 17 0 -0.148725 1.432825 -1.428278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.856171 0.000000 3 Cl 3.793587 3.714745 0.000000 4 Cl 6.615650 3.734655 5.280107 0.000000 5 Cl 5.473629 3.733846 6.455532 3.642542 0.000000 6 Al 4.824613 2.435202 4.646222 2.096282 2.096966 7 Al 2.231159 2.443098 2.098677 4.692111 4.708748 8 Cl 3.707415 3.398975 3.570121 3.588808 3.584915 6 7 8 6 Al 0.000000 7 Al 3.295896 0.000000 8 Cl 2.292532 2.302427 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5631800 0.2749335 0.2429005 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.3253882175 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001764 -0.000688 0.001299 Rot= 1.000000 -0.000043 0.000102 -0.000107 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53985700 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000035148 -0.000163714 -0.000024533 2 35 0.000079631 -0.000018032 -0.000096000 3 17 -0.000106203 0.000001233 -0.000000941 4 17 0.000096888 0.000073943 0.000040990 5 17 0.000114750 -0.000022505 0.000002068 6 13 -0.000144279 -0.000207342 0.000063895 7 13 -0.000054483 0.000285650 0.000213405 8 17 0.000048844 0.000050766 -0.000198885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285650 RMS 0.000116999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195153 RMS 0.000092893 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.46D-05 DEPred=-3.19D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 8.4853D-01 8.4471D-02 Trust test= 1.08D+00 RLast= 2.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.05738 0.07425 0.08218 0.11278 Eigenvalues --- 0.12486 0.13431 0.13739 0.13942 0.13964 Eigenvalues --- 0.14317 0.15535 0.16290 0.17459 0.18343 Eigenvalues --- 0.20673 0.20840 0.24309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.50221747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14432 -0.19640 0.05208 Iteration 1 RMS(Cart)= 0.00317341 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21628 0.00015 0.00145 -0.00050 0.00095 4.21723 R2 4.60187 -0.00009 -0.00018 -0.00079 -0.00098 4.60089 R3 4.61679 0.00002 0.00007 0.00036 0.00043 4.61722 R4 3.96592 0.00005 0.00044 -0.00002 0.00041 3.96634 R5 3.96140 0.00012 0.00049 0.00044 0.00093 3.96233 R6 3.96269 0.00007 0.00041 0.00021 0.00061 3.96330 R7 4.33226 0.00014 -0.00042 0.00125 0.00083 4.33309 R8 4.35096 0.00020 -0.00063 0.00167 0.00105 4.35200 A1 1.48362 0.00009 -0.00054 0.00063 0.00008 1.48370 A2 1.93356 0.00001 -0.00011 -0.00025 -0.00036 1.93320 A3 1.93251 0.00005 0.00017 0.00050 0.00067 1.93318 A4 1.60368 -0.00003 0.00047 -0.00007 0.00040 1.60409 A5 2.10502 -0.00013 -0.00065 -0.00061 -0.00126 2.10375 A6 1.91346 0.00006 0.00010 0.00000 0.00010 1.91355 A7 1.90994 0.00008 0.00033 0.00061 0.00093 1.91088 A8 1.93892 -0.00015 -0.00058 -0.00121 -0.00178 1.93714 A9 2.13512 -0.00004 -0.00029 -0.00010 -0.00039 2.13473 A10 1.91487 -0.00001 -0.00034 -0.00026 -0.00060 1.91426 A11 1.91146 0.00012 0.00048 0.00090 0.00138 1.91284 A12 1.59597 -0.00007 0.00046 -0.00044 0.00002 1.59599 A13 1.89081 0.00015 0.00049 0.00107 0.00156 1.89237 A14 1.59979 0.00001 -0.00039 -0.00008 -0.00047 1.59932 D1 1.94105 0.00002 0.00028 0.00172 0.00200 1.94305 D2 -1.95900 -0.00011 -0.00059 0.00108 0.00048 -1.95851 D3 -0.01098 -0.00003 0.00000 0.00180 0.00179 -0.00919 D4 1.96221 -0.00004 -0.00028 -0.00248 -0.00275 1.95945 D5 -1.90975 -0.00012 -0.00078 -0.00291 -0.00368 -1.91344 D6 0.01093 0.00003 0.00001 -0.00179 -0.00178 0.00914 D7 0.01161 0.00004 0.00001 -0.00190 -0.00190 0.00971 D8 -1.95841 0.00003 -0.00009 -0.00160 -0.00168 -1.96010 D9 1.97984 0.00009 0.00044 -0.00129 -0.00084 1.97900 D10 -1.98454 0.00016 0.00049 0.00342 0.00391 -1.98062 D11 -0.01157 -0.00003 -0.00001 0.00190 0.00189 -0.00968 D12 1.92796 0.00009 0.00076 0.00286 0.00362 1.93158 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.010669 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-1.346490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.945679 -0.940018 -0.901152 2 35 0 -0.150423 -0.086463 1.611714 3 17 0 -2.750616 2.443612 0.803558 4 17 0 2.537975 2.362859 0.764862 5 17 0 2.522181 -0.891858 -0.869247 6 13 0 1.491719 0.713623 0.002079 7 13 0 -1.803967 0.743892 0.016049 8 17 0 -0.148743 1.435940 -1.427910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.854415 0.000000 3 Cl 3.793816 3.716907 0.000000 4 Cl 6.614761 3.734143 5.289349 0.000000 5 Cl 5.468165 3.734520 6.459568 3.641942 0.000000 6 Al 4.820877 2.434685 4.651090 2.096776 2.097290 7 Al 2.231662 2.443327 2.098896 4.694064 4.709032 8 Cl 3.707493 3.399563 3.572758 3.589690 3.586722 6 7 8 6 Al 0.000000 7 Al 3.295854 0.000000 8 Cl 2.292972 2.302980 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5628423 0.2750204 0.2428932 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.2066507842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001061 0.000197 0.000469 Rot= 1.000000 0.000118 0.000039 -0.000101 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53985896 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000013938 -0.000052527 0.000008755 2 35 0.000028951 0.000015751 -0.000089846 3 17 -0.000000293 -0.000068883 -0.000043243 4 17 0.000004650 -0.000014217 -0.000018101 5 17 0.000014939 0.000050381 0.000025642 6 13 0.000036290 -0.000123105 0.000040045 7 13 -0.000125069 0.000184982 0.000138575 8 17 0.000026593 0.000007619 -0.000061827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184982 RMS 0.000069071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095747 RMS 0.000049594 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.96D-06 DEPred=-1.35D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-03 DXNew= 8.4853D-01 2.8084D-02 Trust test= 1.45D+00 RLast= 9.36D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.04353 0.07233 0.08231 0.09043 Eigenvalues --- 0.12485 0.13336 0.13759 0.13961 0.14053 Eigenvalues --- 0.14380 0.15149 0.16186 0.17447 0.20422 Eigenvalues --- 0.20795 0.20917 0.24503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.85588144D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87793 -0.95556 0.09016 -0.01253 Iteration 1 RMS(Cart)= 0.00288085 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21723 0.00003 0.00024 0.00021 0.00045 4.21768 R2 4.60089 -0.00005 -0.00092 -0.00009 -0.00101 4.59988 R3 4.61722 0.00000 0.00031 -0.00018 0.00014 4.61736 R4 3.96634 -0.00007 0.00009 -0.00060 -0.00051 3.96583 R5 3.96233 -0.00001 0.00048 -0.00032 0.00016 3.96249 R6 3.96330 -0.00004 0.00026 -0.00043 -0.00017 3.96314 R7 4.33309 0.00006 0.00108 -0.00028 0.00080 4.33389 R8 4.35200 0.00009 0.00147 -0.00032 0.00114 4.35314 A1 1.48370 0.00009 0.00054 0.00006 0.00059 1.48430 A2 1.93320 0.00002 -0.00026 0.00006 -0.00020 1.93300 A3 1.93318 0.00005 0.00045 0.00045 0.00090 1.93408 A4 1.60409 -0.00006 0.00001 -0.00012 -0.00012 1.60397 A5 2.10375 -0.00005 -0.00063 -0.00027 -0.00091 2.10285 A6 1.91355 0.00002 0.00003 -0.00018 -0.00015 1.91340 A7 1.91088 0.00003 0.00061 0.00010 0.00070 1.91158 A8 1.93714 -0.00008 -0.00117 -0.00047 -0.00164 1.93550 A9 2.13473 0.00000 -0.00012 0.00007 -0.00004 2.13469 A10 1.91426 -0.00001 -0.00026 -0.00030 -0.00056 1.91370 A11 1.91284 0.00007 0.00086 0.00050 0.00136 1.91420 A12 1.59599 -0.00008 -0.00037 -0.00009 -0.00046 1.59553 A13 1.89237 0.00007 0.00103 0.00024 0.00128 1.89365 A14 1.59932 0.00005 -0.00014 0.00015 0.00001 1.59933 D1 1.94305 -0.00002 0.00163 -0.00021 0.00142 1.94447 D2 -1.95851 -0.00003 0.00090 -0.00011 0.00079 -1.95772 D3 -0.00919 -0.00002 0.00165 0.00003 0.00167 -0.00751 D4 1.95945 -0.00004 -0.00229 -0.00047 -0.00276 1.95669 D5 -1.91344 -0.00004 -0.00275 -0.00033 -0.00308 -1.91652 D6 0.00914 0.00002 -0.00164 -0.00003 -0.00167 0.00748 D7 0.00971 0.00002 -0.00174 -0.00003 -0.00177 0.00794 D8 -1.96010 0.00002 -0.00147 -0.00001 -0.00148 -1.96157 D9 1.97900 0.00005 -0.00114 0.00043 -0.00072 1.97828 D10 -1.98062 0.00010 0.00320 0.00062 0.00382 -1.97681 D11 -0.00968 -0.00002 0.00174 0.00003 0.00177 -0.00791 D12 1.93158 0.00004 0.00269 0.00056 0.00325 1.93483 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009479 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy=-5.803113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.941999 -0.941576 -0.900788 2 35 0 -0.150488 -0.084201 1.612009 3 17 0 -2.755632 2.442906 0.803049 4 17 0 2.541126 2.360376 0.764517 5 17 0 2.520875 -0.892987 -0.870126 6 13 0 1.491814 0.712910 0.001871 7 13 0 -1.804605 0.745523 0.016496 8 17 0 -0.148645 1.438634 -1.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.852502 0.000000 3 Cl 3.793746 3.718529 0.000000 4 Cl 6.613681 3.733495 5.297541 0.000000 5 Cl 5.463176 3.735145 6.462912 3.640995 0.000000 6 Al 4.817760 2.434150 4.655703 2.096862 2.097201 7 Al 2.231900 2.443400 2.098625 4.696026 4.709627 8 Cl 3.707452 3.399273 3.574688 3.589923 3.587895 6 7 8 6 Al 0.000000 7 Al 3.296612 0.000000 8 Cl 2.293396 2.303584 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5626765 0.2751183 0.2428964 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.2179933602 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000940 0.000230 0.000375 Rot= 1.000000 0.000111 0.000035 -0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.53985968 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000016891 0.000000708 0.000014052 2 35 -0.000005236 0.000010217 -0.000017729 3 17 0.000018776 -0.000017088 -0.000023044 4 17 -0.000010887 -0.000007585 -0.000019767 5 17 -0.000010215 0.000018884 0.000007711 6 13 0.000052010 -0.000026513 -0.000000789 7 13 -0.000053414 0.000040256 0.000015325 8 17 -0.000007925 -0.000018879 0.000024241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053414 RMS 0.000022653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038734 RMS 0.000017661 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.19D-07 DEPred=-5.80D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.50D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.03957 0.07065 0.08118 0.08359 Eigenvalues --- 0.12504 0.13439 0.13792 0.13958 0.14139 Eigenvalues --- 0.14593 0.15225 0.16239 0.17486 0.19250 Eigenvalues --- 0.20667 0.20808 0.22589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.79905705D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40873 -0.66149 0.25481 -0.00113 -0.00091 Iteration 1 RMS(Cart)= 0.00032006 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21768 -0.00001 -0.00006 0.00002 -0.00004 4.21764 R2 4.59988 0.00001 -0.00015 0.00015 0.00000 4.59988 R3 4.61736 0.00000 -0.00005 0.00013 0.00008 4.61744 R4 3.96583 -0.00003 -0.00030 0.00007 -0.00023 3.96559 R5 3.96249 -0.00002 -0.00016 0.00008 -0.00007 3.96242 R6 3.96314 -0.00002 -0.00021 0.00006 -0.00015 3.96298 R7 4.33389 0.00000 0.00010 0.00004 0.00013 4.33403 R8 4.35314 -0.00001 0.00017 -0.00009 0.00008 4.35322 A1 1.48430 0.00003 0.00020 0.00006 0.00026 1.48456 A2 1.93300 0.00001 0.00001 0.00001 0.00001 1.93301 A3 1.93408 0.00002 0.00021 0.00010 0.00030 1.93438 A4 1.60397 -0.00004 -0.00013 -0.00013 -0.00026 1.60371 A5 2.10285 0.00000 -0.00007 0.00004 -0.00003 2.10282 A6 1.91340 -0.00001 -0.00008 -0.00006 -0.00014 1.91326 A7 1.91158 0.00000 0.00006 -0.00001 0.00005 1.91163 A8 1.93550 -0.00001 -0.00024 -0.00007 -0.00030 1.93520 A9 2.13469 0.00002 0.00007 0.00010 0.00017 2.13485 A10 1.91370 0.00000 -0.00009 -0.00004 -0.00014 1.91357 A11 1.91420 0.00002 0.00022 0.00009 0.00031 1.91452 A12 1.59553 -0.00003 -0.00017 -0.00009 -0.00026 1.59526 A13 1.89365 0.00000 0.00014 -0.00004 0.00011 1.89376 A14 1.59933 0.00004 0.00011 0.00015 0.00026 1.59959 D1 1.94447 -0.00002 0.00008 -0.00030 -0.00022 1.94425 D2 -1.95772 0.00001 0.00018 -0.00013 0.00004 -1.95768 D3 -0.00751 0.00000 0.00022 -0.00018 0.00004 -0.00747 D4 1.95669 -0.00002 -0.00044 0.00008 -0.00035 1.95634 D5 -1.91652 0.00001 -0.00035 0.00024 -0.00010 -1.91662 D6 0.00748 0.00000 -0.00022 0.00018 -0.00004 0.00744 D7 0.00794 0.00000 -0.00024 0.00019 -0.00004 0.00790 D8 -1.96157 0.00001 -0.00018 0.00025 0.00007 -1.96150 D9 1.97828 0.00001 -0.00006 0.00025 0.00019 1.97847 D10 -1.97681 0.00002 0.00057 -0.00008 0.00050 -1.97631 D11 -0.00791 0.00000 0.00024 -0.00019 0.00004 -0.00787 D12 1.93483 0.00001 0.00043 -0.00014 0.00030 1.93512 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.933296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2319 -DE/DX = 0.0 ! ! R2 R(2,6) 2.4341 -DE/DX = 0.0 ! ! R3 R(2,7) 2.4434 -DE/DX = 0.0 ! ! R4 R(3,7) 2.0986 -DE/DX = 0.0 ! ! R5 R(4,6) 2.0969 -DE/DX = 0.0 ! ! R6 R(5,6) 2.0972 -DE/DX = 0.0 ! ! R7 R(6,8) 2.2934 -DE/DX = 0.0 ! ! R8 R(7,8) 2.3036 -DE/DX = 0.0 ! ! A1 A(6,2,7) 85.044 -DE/DX = 0.0 ! ! A2 A(2,6,4) 110.7525 -DE/DX = 0.0 ! ! A3 A(2,6,5) 110.8144 -DE/DX = 0.0 ! ! A4 A(2,6,8) 91.9007 -DE/DX = 0.0 ! ! A5 A(4,6,5) 120.4843 -DE/DX = 0.0 ! ! A6 A(4,6,8) 109.6299 -DE/DX = 0.0 ! ! A7 A(5,6,8) 109.5255 -DE/DX = 0.0 ! ! A8 A(1,7,2) 110.896 -DE/DX = 0.0 ! ! A9 A(1,7,3) 122.3085 -DE/DX = 0.0 ! ! A10 A(1,7,8) 109.6471 -DE/DX = 0.0 ! ! A11 A(2,7,3) 109.6758 -DE/DX = 0.0 ! ! A12 A(2,7,8) 91.4169 -DE/DX = 0.0 ! ! A13 A(3,7,8) 108.4984 -DE/DX = 0.0 ! ! A14 A(6,8,7) 91.6351 -DE/DX = 0.0 ! ! D1 D(7,2,6,4) 111.41 -DE/DX = 0.0 ! ! D2 D(7,2,6,5) -112.1692 -DE/DX = 0.0 ! ! D3 D(7,2,6,8) -0.4304 -DE/DX = 0.0 ! ! D4 D(6,2,7,1) 112.1101 -DE/DX = 0.0 ! ! D5 D(6,2,7,3) -109.8083 -DE/DX = 0.0 ! ! D6 D(6,2,7,8) 0.4284 -DE/DX = 0.0 ! ! D7 D(2,6,8,7) 0.455 -DE/DX = 0.0 ! ! D8 D(4,6,8,7) -112.3899 -DE/DX = 0.0 ! ! D9 D(5,6,8,7) 113.3473 -DE/DX = 0.0 ! ! D10 D(1,7,8,6) -113.2627 -DE/DX = 0.0 ! ! D11 D(2,7,8,6) -0.4532 -DE/DX = 0.0 ! ! D12 D(3,7,8,6) 110.8576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -2.941999 -0.941576 -0.900788 2 35 0 -0.150488 -0.084201 1.612009 3 17 0 -2.755632 2.442906 0.803049 4 17 0 2.541126 2.360376 0.764517 5 17 0 2.520875 -0.892987 -0.870126 6 13 0 1.491814 0.712910 0.001871 7 13 0 -1.804605 0.745523 0.016496 8 17 0 -0.148645 1.438634 -1.427075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.852502 0.000000 3 Cl 3.793746 3.718529 0.000000 4 Cl 6.613681 3.733495 5.297541 0.000000 5 Cl 5.463176 3.735145 6.462912 3.640995 0.000000 6 Al 4.817760 2.434150 4.655703 2.096862 2.097201 7 Al 2.231900 2.443400 2.098625 4.696026 4.709627 8 Cl 3.707452 3.399273 3.574688 3.589923 3.587895 6 7 8 6 Al 0.000000 7 Al 3.296612 0.000000 8 Cl 2.293396 2.303584 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5626765 0.2751183 0.2428964 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.98216-482.92868-101.60335-101.55053-101.55040 Alpha occ. eigenvalues -- -101.55012 -61.94418 -61.89113 -56.46053 -56.46015 Alpha occ. eigenvalues -- -56.45874 -56.40805 -56.40624 -56.40618 -56.16972 Alpha occ. eigenvalues -- -56.16800 -9.52371 -9.46911 -9.46898 -9.46871 Alpha occ. eigenvalues -- -8.65308 -8.60046 -7.28255 -7.28160 -7.27821 Alpha occ. eigenvalues -- -7.22949 -7.22936 -7.22909 -7.22486 -7.22475 Alpha occ. eigenvalues -- -7.22466 -7.22453 -7.22448 -7.22425 -6.59952 Alpha occ. eigenvalues -- -6.59915 -6.59392 -6.54947 -6.54286 -6.54260 Alpha occ. eigenvalues -- -4.24705 -4.24563 -2.80162 -2.80076 -2.80027 Alpha occ. eigenvalues -- -2.79930 -2.79894 -2.79752 -2.71773 -2.71756 Alpha occ. eigenvalues -- -2.71335 -2.71307 -2.71183 -2.66594 -2.66399 Alpha occ. eigenvalues -- -2.66378 -2.65850 -2.65850 -0.89364 -0.84081 Alpha occ. eigenvalues -- -0.83357 -0.82738 -0.82528 -0.78252 -0.49969 Alpha occ. eigenvalues -- -0.49468 -0.44291 -0.42666 -0.42193 -0.40131 Alpha occ. eigenvalues -- -0.39454 -0.39310 -0.38314 -0.36523 -0.35344 Alpha occ. eigenvalues -- -0.35177 -0.34551 -0.34369 -0.33912 -0.33367 Alpha occ. eigenvalues -- -0.32170 -0.31808 Alpha virt. eigenvalues -- -0.05466 -0.04642 -0.02674 0.01629 0.02217 Alpha virt. eigenvalues -- 0.03106 0.03605 0.04834 0.08015 0.10854 Alpha virt. eigenvalues -- 0.13330 0.14519 0.15079 0.16187 0.18208 Alpha virt. eigenvalues -- 0.19941 0.23564 0.27314 0.30209 0.31345 Alpha virt. eigenvalues -- 0.31487 0.33159 0.33767 0.35304 0.36124 Alpha virt. eigenvalues -- 0.37477 0.39167 0.40089 0.40830 0.43188 Alpha virt. eigenvalues -- 0.43531 0.44216 0.44405 0.46512 0.48049 Alpha virt. eigenvalues -- 0.48722 0.49947 0.51137 0.51685 0.52790 Alpha virt. eigenvalues -- 0.53897 0.54945 0.55833 0.56338 0.57666 Alpha virt. eigenvalues -- 0.59874 0.60281 0.62211 0.63182 0.64334 Alpha virt. eigenvalues -- 0.64617 0.65520 0.67491 0.67803 0.69333 Alpha virt. eigenvalues -- 0.70677 0.74548 0.81935 0.82898 0.85304 Alpha virt. eigenvalues -- 0.85597 0.85633 0.85810 0.86016 0.86439 Alpha virt. eigenvalues -- 0.88586 0.92952 0.93466 0.94555 0.95075 Alpha virt. eigenvalues -- 0.95945 0.98115 0.98935 1.01412 1.03995 Alpha virt. eigenvalues -- 1.08220 1.11801 1.23783 1.25751 1.28221 Alpha virt. eigenvalues -- 1.65273 1.70102 2.03530 2.06057 4.22378 Alpha virt. eigenvalues -- 4.25659 4.27585 4.28185 8.71755 8.76917 Alpha virt. eigenvalues -- 75.91195 76.86645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.741145 -0.018884 -0.017665 -0.000002 -0.000006 -0.003405 2 Br -0.018884 34.794333 -0.018995 -0.018291 -0.018217 0.229082 3 Cl -0.017665 -0.018995 16.844434 0.000012 -0.000003 -0.003376 4 Cl -0.000002 -0.018291 0.000012 16.839649 -0.018108 0.414925 5 Cl -0.000006 -0.018217 -0.000003 -0.018108 16.841237 0.414614 6 Al -0.003405 0.229082 -0.003376 0.414925 0.414614 11.237025 7 Al 0.461762 0.221917 0.411094 -0.003453 -0.003306 -0.018050 8 Cl -0.019458 -0.046186 -0.019149 -0.018417 -0.018505 0.198523 7 8 1 Br 0.461762 -0.019458 2 Br 0.221917 -0.046186 3 Cl 0.411094 -0.019149 4 Cl -0.003453 -0.018417 5 Cl -0.003306 -0.018505 6 Al -0.018050 0.198523 7 Al 11.246925 0.189916 8 Cl 0.189916 16.898519 Mulliken charges: 1 1 Br -0.143487 2 Br -0.124759 3 Cl -0.196352 4 Cl -0.196315 5 Cl -0.197705 6 Al 0.530664 7 Al 0.493196 8 Cl -0.165243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.143487 2 Br -0.124759 3 Cl -0.196352 4 Cl -0.196315 5 Cl -0.197705 6 Al 0.530664 7 Al 0.493196 8 Cl -0.165243 Electronic spatial extent (au): = 4544.4812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4987 Y= -0.7969 Z= 0.4753 Tot= 1.0534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3581 YY= -117.8370 ZZ= -109.2945 XY= 1.3402 XZ= 0.7944 YZ= -4.5046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1949 YY= -1.6738 ZZ= 6.8687 XY= 1.3402 XZ= 0.7944 YZ= -4.5046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.6968 YYY= -217.3255 ZZZ= -7.5524 XYY= 31.9734 XXY= -80.6278 XXZ= -5.4775 XZZ= 31.5572 YZZ= -68.4696 YYZ= -11.4493 XYZ= -1.0520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3140.3613 YYYY= -1431.9157 ZZZZ= -792.0924 XXXY= 1.1913 XXXZ= -33.5404 YYYX= -10.7705 YYYZ= -140.6967 ZZZX= -43.6453 ZZZY= -144.4701 XXYY= -770.5292 XXZZ= -633.7174 YYZZ= -365.6923 XXYZ= -60.0634 YYXZ= -9.7789 ZZXY= -3.3808 N-N= 1.736217993360D+03 E-N=-2.126761314758D+04 KE= 7.430169987344D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\Al2Br2Cl4\SCAN-USER-1\25-Ja n-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\A2Cl4Br2_2_ 631G(d,p)\\0,1\Br,-2.9419986405,-0.9415757652,-0.9007877743\Br,-0.1504 88136,-0.0842010286,1.6120089157\Cl,-2.7556321073,2.4429058949,0.80304 92559\Cl,2.54112588,2.3603763961,0.7645166064\Cl,2.5208749263,-0.89298 71429,-0.8701264539\Al,1.4918137747,0.7129098578,0.0018710098\Al,-1.80 46045213,0.7455234663,0.0164959982\Cl,-0.1486451758,1.4386343216,-1.42 70745578\\Version=ES64L-G09RevD.01\HF=-7469.5398597\RMSD=2.451e-09\RMS F=2.265e-05\Dipole=-0.1962201,-0.3135342,0.1869947\Quadrupole=-3.86227 09,-1.2444329,5.1067038,0.996393,0.590586,-3.349078\PG=C01 [X(Al2Br2Cl 4)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 8 minutes 51.6 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 16:01:00 2014.