Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80627/Gau-31089.inp" -scrdir="/home/scan-user-1/run/80627/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31090. 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 17-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5446274.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- AlCl2Br Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cl -2.38295 -0.63932 0. Cl -0.03627 0.19032 1.43703 Br 0.01369 -2.44012 0. Br 0.01373 0.26103 -1.55951 Al -0.62295 -0.63934 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.76 estimate D2E/DX2 ! ! R2 R(2,5) 1.76 estimate D2E/DX2 ! ! R3 R(3,5) 1.91 estimate D2E/DX2 ! ! R4 R(4,5) 1.91 estimate D2E/DX2 ! ! A1 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A4 A(2,5,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,5,4) 109.4713 estimate D2E/DX2 ! ! A6 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,5,3,2) -120.0 estimate D2E/DX2 ! ! D2 D(1,5,4,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,5,4,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,5,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.382951 -0.639323 0.000000 2 17 0 -0.036274 0.190320 1.437034 3 35 0 0.013694 -2.440117 0.000000 4 35 0 0.013727 0.261030 -1.559509 5 13 0 -0.622951 -0.639344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.874068 0.000000 3 Br 2.997794 2.997793 0.000000 4 Br 2.997794 2.997794 3.119017 0.000000 5 Al 1.760000 1.760000 1.910000 1.910000 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.437034 0.000000 1.380607 2 17 0 1.437034 0.000000 1.380607 3 35 0 0.000000 -1.559508 -0.738269 4 35 0 0.000000 1.559508 -0.738269 5 13 0 0.000000 0.000000 0.364471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3772758 0.9566225 0.8334305 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 328.8689109649 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 1.40D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) The electronic state of the initial guess is 2-B. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.02119993 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0145 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) The electronic state is 2-B. Alpha occ. eigenvalues -- -101.50149-101.50148 -56.01602 -9.44691 -9.44690 Alpha occ. eigenvalues -- -7.20400 -7.20399 -7.20334 -7.20332 -7.20029 Alpha occ. eigenvalues -- -7.20028 -4.16263 -2.71465 -2.71385 -2.71298 Alpha occ. eigenvalues -- -0.89915 -0.83607 -0.83134 -0.82659 -0.48716 Alpha occ. eigenvalues -- -0.43881 -0.43720 -0.42716 -0.39495 -0.38746 Alpha occ. eigenvalues -- -0.35666 -0.35315 -0.35102 -0.33074 -0.31492 Alpha occ. eigenvalues -- -0.30792 Alpha virt. eigenvalues -- 0.04554 0.09552 0.09585 0.09747 0.17297 Alpha virt. eigenvalues -- 0.17875 0.19770 0.21912 0.31767 0.31864 Alpha virt. eigenvalues -- 0.32155 0.33966 0.34254 0.46045 0.46500 Alpha virt. eigenvalues -- 0.48180 0.50637 0.52499 0.52883 0.53433 Alpha virt. eigenvalues -- 0.54178 0.55830 0.64809 0.64999 0.76541 Alpha virt. eigenvalues -- 0.78843 0.80763 0.85245 0.93262 0.93990 Alpha virt. eigenvalues -- 0.98203 0.99312 1.05862 1.07859 1.21862 Alpha virt. eigenvalues -- 1.41958 1.56601 19.28686 19.61511 Beta occ. eigenvalues -- -101.50063-101.50062 -56.01613 -9.44611 -9.44610 Beta occ. eigenvalues -- -7.20352 -7.20352 -7.20064 -7.20062 -7.19981 Beta occ. eigenvalues -- -7.19979 -4.16280 -2.71491 -2.71407 -2.71311 Beta occ. eigenvalues -- -0.89128 -0.83086 -0.81786 -0.80740 -0.48175 Beta occ. eigenvalues -- -0.42695 -0.42458 -0.42413 -0.37831 -0.37424 Beta occ. eigenvalues -- -0.34717 -0.34118 -0.34040 -0.30459 -0.30353 Beta virt. eigenvalues -- -0.26077 0.04684 0.09673 0.09927 0.10167 Beta virt. eigenvalues -- 0.17568 0.18107 0.19779 0.22061 0.31877 Beta virt. eigenvalues -- 0.32077 0.32507 0.34096 0.34384 0.46955 Beta virt. eigenvalues -- 0.46958 0.48482 0.50771 0.52721 0.53793 Beta virt. eigenvalues -- 0.53814 0.54784 0.57114 0.65205 0.65226 Beta virt. eigenvalues -- 0.77142 0.79457 0.80990 0.85936 0.93362 Beta virt. eigenvalues -- 0.94575 0.98460 0.99831 1.06403 1.08347 Beta virt. eigenvalues -- 1.21940 1.42179 1.56673 19.28223 19.61011 Condensed to atoms (all electrons): 1 2 3 4 5 1 Cl 16.669176 -0.087598 -0.066715 -0.066715 0.505688 2 Cl -0.087598 16.669176 -0.066715 -0.066715 0.505688 3 Br -0.066715 -0.066715 6.476468 -0.049447 0.458904 4 Br -0.066715 -0.066715 -0.049447 6.476468 0.458904 5 Al 0.505688 0.505688 0.458904 0.458904 11.658154 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 Cl 0.130456 0.004410 -0.010378 -0.010378 -0.000634 2 Cl 0.004410 0.130456 -0.010378 -0.010378 -0.000634 3 Br -0.010378 -0.010378 0.503745 -0.032260 -0.022490 4 Br -0.010378 -0.010378 -0.032260 0.503745 -0.022490 5 Al -0.000634 -0.000634 -0.022490 -0.022490 -0.037182 Mulliken charges and spin densities: 1 2 1 Cl 0.046164 0.113476 2 Cl 0.046164 0.113476 3 Br 0.247505 0.428239 4 Br 0.247505 0.428239 5 Al -0.587339 -0.083430 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl 0.046164 0.113476 2 Cl 0.046164 0.113476 3 Br 0.247505 0.428239 4 Br 0.247505 0.428239 5 Al -0.587339 -0.083430 Electronic spatial extent (au): = 784.2531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6052 Tot= 1.6052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4034 YY= -63.1192 ZZ= -66.3115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4587 YY= 2.8255 ZZ= -0.3668 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -55.1845 XYY= 0.0000 XXY= 0.0000 XXZ= -19.4307 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.7467 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0073 YYYY= -494.6431 ZZZZ= -473.5042 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.7830 XXZZ= -147.4367 YYZZ= -161.6523 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.288689109649D+02 E-N=-3.479135306427D+03 KE= 1.172068598443D+03 Symmetry A KE= 6.663476776752D+02 Symmetry B KE= 5.057209207681D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) 0.01531 6.71186 2.39496 2.23883 2 Cl(35) 0.01531 6.71186 2.39496 2.23883 3 Br(79) 0.00000 0.00093 0.00033 0.00031 4 Br(79) 0.00000 0.00093 0.00033 0.00031 5 Al(27) -0.01548 -18.04906 -6.44035 -6.02052 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.372467 0.744006 -0.371539 2 Atom -0.372467 0.744006 -0.371539 3 Atom -0.049114 -0.000494 0.049608 4 Atom -0.049114 -0.000494 0.049608 5 Atom 0.004111 -0.001609 -0.002503 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.000352 -0.000001 2 Atom 0.000000 0.000352 0.000001 3 Atom 0.000000 0.000000 -0.070370 4 Atom 0.000000 0.000000 0.070370 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3726 -19.500 -6.958 -6.505 0.9478 0.0000 0.3190 1 Cl(35) Bbb -0.3714 -19.439 -6.936 -6.484 -0.3190 0.0000 0.9478 Bcc 0.7440 38.940 13.895 12.989 0.0000 1.0000 0.0000 Baa -0.3726 -19.500 -6.958 -6.505 0.9478 0.0000 -0.3190 2 Cl(35) Bbb -0.3714 -19.439 -6.936 -6.484 0.3190 0.0000 0.9478 Bcc 0.7440 38.940 13.895 12.989 0.0000 1.0000 0.0000 Baa -0.0501 -6.726 -2.400 -2.243 0.0000 0.8171 0.5765 3 Br(79) Bbb -0.0491 -6.588 -2.351 -2.198 1.0000 0.0000 0.0000 Bcc 0.0993 13.314 4.751 4.441 0.0000 -0.5765 0.8171 Baa -0.0501 -6.726 -2.400 -2.243 0.0000 0.8171 -0.5765 4 Br(79) Bbb -0.0491 -6.588 -2.351 -2.198 1.0000 0.0000 0.0000 Bcc 0.0993 13.314 4.751 4.441 0.0000 0.5765 0.8171 Baa -0.0025 -0.348 -0.124 -0.116 0.0000 0.0000 1.0000 5 Al(27) Bbb -0.0016 -0.224 -0.080 -0.075 0.0000 1.0000 0.0000 Bcc 0.0041 0.572 0.204 0.191 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1714. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.284282934 -0.002595877 -0.004502258 2 17 0.099664060 0.133144634 0.230615214 3 35 0.088598471 -0.237588908 -0.007514006 4 35 0.088602774 0.112285347 -0.209514171 5 13 0.007417628 -0.005245196 -0.009084780 ------------------------------------------------------------------- Cartesian Forces: Max 0.284282934 RMS 0.139179006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.284282902 RMS 0.144141547 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.87115 R2 0.00000 0.87115 R3 0.00000 0.00000 0.30459 R4 0.00000 0.00000 0.00000 0.30459 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.06722 D2 0.00000 0.06722 D3 0.00000 0.00000 0.06722 D4 0.00000 0.00000 0.00000 0.06722 ITU= 0 Eigenvalues --- 0.12346 0.13080 0.16470 0.25000 0.25000 Eigenvalues --- 0.30459 0.30459 0.87115 0.87115 RFO step: Lambda=-3.35909277D-01 EMin= 1.23462744D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.07899046 RMS(Int)= 0.00028150 Iteration 2 RMS(Cart)= 0.00049977 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001129 ClnCor: largest displacement from symmetrization is 1.65D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.28428 0.00000 0.10826 0.10826 3.43418 R2 3.32592 0.28428 0.00000 0.10826 0.10826 3.43418 R3 3.60938 0.25353 0.00000 0.18196 0.18267 3.79205 R4 3.60938 0.25353 0.00000 0.18196 0.18267 3.79205 A1 1.91063 0.00251 0.00000 0.00364 0.00362 1.91425 A2 1.91063 0.00515 0.00000 0.00385 0.00354 1.91417 A3 1.91063 0.00380 0.00000 0.00276 0.00315 1.91378 A4 1.91063 0.00515 0.00000 0.00385 0.00315 1.91378 A5 1.91063 0.00380 0.00000 0.00276 0.00354 1.91417 A6 1.91063 -0.02042 0.00000 -0.01686 -0.01708 1.89355 D1 -2.09440 -0.00938 0.00000 -0.00917 -0.00858 -2.10297 D2 2.09440 0.00773 0.00000 0.00784 0.00858 2.10297 D3 -2.09439 0.00386 0.00000 0.00392 0.00417 -2.09023 D4 2.09439 -0.00386 0.00000 -0.00392 -0.00441 2.08998 Item Value Threshold Converged? Maximum Force 0.284283 0.000450 NO RMS Force 0.144142 0.000300 NO Maximum Displacement 0.154671 0.001800 NO RMS Displacement 0.079203 0.001200 NO Predicted change in Energy=-1.343539D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.449237 -0.634241 0.007971 2 17 0 -0.023081 0.222783 1.494089 3 35 0 0.044970 -2.521966 -0.003819 4 35 0 0.045004 0.298645 -1.632301 5 13 0 -0.631951 -0.632980 0.011023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.971408 0.000000 3 Br 3.128052 3.127620 0.000000 4 Br 3.127620 3.128052 3.256962 0.000000 5 Al 1.817289 1.817289 2.006666 2.006666 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.485704 0.000415 1.443905 2 17 0 1.485704 -0.000415 1.443905 3 35 0 0.000000 -1.628481 -0.775124 4 35 0 0.000000 1.628481 -0.775124 5 13 0 0.000000 0.000000 0.397377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671459 0.8820653 0.7622232 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 316.6617843194 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1704. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 1.51D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.14958571 A.U. after 22 cycles NFock= 22 Conv=0.38D-08 -V/T= 2.0152 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1704. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.207130914 -0.002976083 -0.005280926 2 17 0.074760826 0.096578378 0.167401901 3 35 0.058328415 -0.150979348 -0.008062084 4 35 0.058312128 0.068499818 -0.134794048 5 13 0.015729544 -0.011122765 -0.019264843 ------------------------------------------------------------------- Cartesian Forces: Max 0.207130914 RMS 0.096314111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.207141506 RMS 0.099591600 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-01 DEPred=-1.34D-01 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0356D-01 Trust test= 9.56D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.77192 R2 -0.09922 0.77192 R3 0.01239 0.01239 0.39618 R4 0.01239 0.01239 0.09159 0.39618 A1 -0.00333 -0.00333 -0.00270 -0.00270 0.24999 A2 -0.00132 -0.00132 -0.00034 -0.00034 -0.00003 A3 -0.00090 -0.00090 0.00001 0.00001 -0.00003 A4 -0.00104 -0.00104 -0.00014 -0.00014 -0.00003 A5 -0.00122 -0.00122 -0.00023 -0.00023 -0.00003 A6 0.00815 0.00815 0.00379 0.00379 0.00011 D1 0.00215 0.00215 0.00175 0.00175 0.00000 D2 -0.00195 -0.00195 -0.00152 -0.00152 -0.00001 D3 -0.00095 -0.00095 -0.00074 -0.00074 0.00000 D4 0.00100 0.00100 0.00078 0.00078 0.00000 A2 A3 A4 A5 A6 A2 0.24999 A3 -0.00001 0.24999 A4 -0.00001 -0.00001 0.24999 A5 -0.00001 -0.00001 -0.00001 0.24999 A6 0.00008 0.00007 0.00007 0.00008 0.24958 D1 0.00002 0.00002 0.00002 0.00002 -0.00007 D2 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 D3 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 D4 0.00001 0.00001 0.00001 0.00001 -0.00004 D1 D2 D3 D4 D1 0.06722 D2 0.00000 0.06722 D3 0.00000 0.00000 0.06722 D4 0.00000 0.00000 0.00000 0.06722 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10861210 RMS(Int)= 0.06267060 Iteration 2 RMS(Cart)= 0.05867208 RMS(Int)= 0.00006853 Iteration 3 RMS(Cart)= 0.00004745 RMS(Int)= 0.00006453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006453 ClnCor: largest displacement from symmetrization is 1.97D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43418 0.20714 0.21652 0.00000 0.21651 3.65069 R2 3.43418 0.20714 0.21652 0.00000 0.21651 3.65069 R3 3.79205 0.16186 0.36534 0.00000 0.36535 4.15740 R4 3.79205 0.16186 0.36534 0.00000 0.36535 4.15740 A1 1.91425 0.00331 0.00723 0.00000 0.00707 1.92132 A2 1.91417 0.00468 0.00708 0.00000 0.00700 1.92117 A3 1.91378 0.00321 0.00629 0.00000 0.00622 1.92000 A4 1.91378 0.00465 0.00629 0.00000 0.00622 1.92000 A5 1.91417 0.00327 0.00708 0.00000 0.00700 1.92117 A6 1.89355 -0.01931 -0.03416 0.00000 -0.03422 1.85934 D1 -2.10297 -0.00991 -0.01716 0.00000 -0.01720 -2.12017 D2 2.10297 0.00813 0.01716 0.00000 0.01720 2.12017 D3 -2.09023 0.00406 0.00833 0.00000 0.00834 -2.08189 D4 2.08998 -0.00407 -0.00883 0.00000 -0.00886 2.08112 Item Value Threshold Converged? Maximum Force 0.207142 0.000450 NO RMS Force 0.099592 0.000300 NO Maximum Displacement 0.305089 0.001800 NO RMS Displacement 0.158252 0.001200 NO Predicted change in Energy=-1.087222D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.582936 -0.623773 0.025076 2 17 0 0.002586 0.288707 1.609297 3 35 0 0.108931 -2.683412 -0.014159 4 35 0 0.108232 0.370152 -1.777738 5 13 0 -0.651101 -0.619439 0.034477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.166591 0.000000 3 Br 3.389660 3.388275 0.000000 4 Br 3.388275 3.389660 3.526254 0.000000 5 Al 1.931862 1.931862 2.200000 2.200000 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.583295 0.001331 1.572492 2 17 0 1.583295 -0.001331 1.572492 3 35 0 0.000000 -1.763127 -0.850246 4 35 0 0.000000 1.763127 -0.850246 5 13 0 0.000000 0.000000 0.465575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0806171 0.7588555 0.6454321 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 294.8252135781 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1694. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 1.74D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000080 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.28825671 A.U. after 23 cycles NFock= 23 Conv=0.33D-08 -V/T= 2.0163 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1694. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.096643729 -0.003134298 -0.005532268 2 17 0.038210278 0.044454095 0.077098951 3 35 0.021319323 -0.047914654 -0.007127974 4 35 0.021300619 0.017776996 -0.045071029 5 13 0.015813509 -0.011182139 -0.019367680 ------------------------------------------------------------------- Cartesian Forces: Max 0.096643729 RMS 0.040917287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096676297 RMS 0.042090626 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.74889 R2 -0.12226 0.74889 R3 -0.03391 -0.03391 0.32242 R4 -0.03391 -0.03391 0.01783 0.32242 A1 -0.00265 -0.00265 -0.00178 -0.00178 0.24998 A2 -0.00154 -0.00154 -0.00070 -0.00070 -0.00002 A3 -0.00129 -0.00129 -0.00055 -0.00055 -0.00002 A4 -0.00134 -0.00134 -0.00060 -0.00060 -0.00002 A5 -0.00149 -0.00149 -0.00065 -0.00065 -0.00002 A6 0.00879 0.00879 0.00476 0.00476 0.00010 D1 0.00171 0.00171 0.00116 0.00116 0.00001 D2 -0.00158 -0.00158 -0.00103 -0.00103 -0.00001 D3 -0.00077 -0.00077 -0.00050 -0.00050 -0.00001 D4 0.00081 0.00081 0.00053 0.00053 0.00001 A2 A3 A4 A5 A6 A2 0.24998 A3 -0.00001 0.24999 A4 -0.00001 -0.00001 0.24999 A5 -0.00002 -0.00001 -0.00001 0.24998 A6 0.00009 0.00008 0.00008 0.00009 0.24957 D1 0.00001 0.00001 0.00001 0.00001 -0.00006 D2 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 D3 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 D4 0.00001 0.00001 0.00001 0.00001 -0.00003 D1 D2 D3 D4 D1 0.06722 D2 0.00001 0.06722 D3 0.00000 0.00000 0.06722 D4 0.00000 0.00000 0.00000 0.06722 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.204 exceeds DXMaxT= 0.505 scaled by 0.838 Quartic linear search produced a step of 1.67687. Iteration 1 RMS(Cart)= 0.11254986 RMS(Int)= 0.16737243 Iteration 2 RMS(Cart)= 0.09728014 RMS(Int)= 0.07994743 Iteration 3 RMS(Cart)= 0.06949669 RMS(Int)= 0.00435852 Iteration 4 RMS(Cart)= 0.00400353 RMS(Int)= 0.00019178 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019178 ClnCor: largest displacement from symmetrization is 6.76D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65069 0.09668 0.36306 0.00000 0.36304 4.01373 R2 3.65069 0.09668 0.36306 0.00000 0.36304 4.01373 R3 4.15740 0.05247 0.61264 0.00000 0.61265 4.77005 R4 4.15740 0.05247 0.61264 0.00000 0.61265 4.77005 A1 1.92132 0.00400 0.01186 0.00000 0.01138 1.93269 A2 1.92117 0.00411 0.01174 0.00000 0.01149 1.93266 A3 1.92000 0.00262 0.01042 0.00000 0.01019 1.93019 A4 1.92000 0.00411 0.01042 0.00000 0.01019 1.93019 A5 1.92117 0.00264 0.01174 0.00000 0.01149 1.93266 A6 1.85934 -0.01806 -0.05737 0.00000 -0.05752 1.80182 D1 -2.12017 -0.01034 -0.02884 0.00000 -0.02895 -2.14912 D2 2.12017 0.00841 0.02884 0.00000 0.02895 2.14912 D3 -2.08189 0.00420 0.01398 0.00000 0.01400 -2.06789 D4 2.08112 -0.00421 -0.01485 0.00000 -0.01495 2.06617 Item Value Threshold Converged? Maximum Force 0.096676 0.000450 NO RMS Force 0.042091 0.000300 NO Maximum Displacement 0.499615 0.001800 NO RMS Displacement 0.264932 0.001200 NO Predicted change in Energy=-4.328886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.809880 -0.604743 0.056006 2 17 0 0.044012 0.400862 1.805582 3 35 0 0.219903 -2.947797 -0.040940 4 35 0 0.217741 0.478630 -2.020991 5 13 0 -0.686036 -0.594735 0.077264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.495276 0.000000 3 Br 3.831303 3.828067 0.000000 4 Br 3.828067 3.831303 3.957399 0.000000 5 Al 2.123974 2.123974 2.524203 2.524203 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.747635 0.003132 1.793985 2 17 0 1.747635 -0.003132 1.793985 3 35 0 0.000000 -1.978700 -0.980362 4 35 0 0.000000 1.978700 -0.980362 5 13 0 0.000000 0.000000 0.586912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8437387 0.6077358 0.5036958 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 264.3555596384 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1630. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.19D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000132 Ang= 0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.33099885 A.U. after 22 cycles NFock= 22 Conv=0.26D-08 -V/T= 2.0174 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1630. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004311682 -0.002621416 -0.004495013 2 17 0.003468612 -0.002880229 -0.005033943 3 35 -0.003698230 0.017391707 -0.004064110 4 35 -0.003647517 -0.012197340 0.013060853 5 13 -0.000434546 0.000307279 0.000532213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017391707 RMS 0.007105080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017349534 RMS 0.009148559 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.71751 R2 -0.15364 0.71751 R3 -0.08412 -0.08412 0.25946 R4 -0.08412 -0.08412 -0.04513 0.25946 A1 -0.00205 -0.00205 -0.00117 -0.00117 0.24998 A2 -0.00163 -0.00163 -0.00090 -0.00090 -0.00002 A3 -0.00149 -0.00149 -0.00083 -0.00083 -0.00002 A4 -0.00146 -0.00146 -0.00081 -0.00081 -0.00002 A5 -0.00164 -0.00164 -0.00091 -0.00091 -0.00002 A6 0.00901 0.00901 0.00524 0.00524 0.00009 D1 0.00124 0.00124 0.00073 0.00073 0.00001 D2 -0.00119 -0.00119 -0.00069 -0.00069 -0.00001 D3 -0.00058 -0.00058 -0.00034 -0.00034 -0.00001 D4 0.00061 0.00061 0.00035 0.00035 0.00001 A2 A3 A4 A5 A6 A2 0.24998 A3 -0.00001 0.24999 A4 -0.00001 -0.00001 0.24999 A5 -0.00002 -0.00001 -0.00001 0.24998 A6 0.00009 0.00008 0.00008 0.00009 0.24956 D1 0.00001 0.00001 0.00001 0.00001 -0.00006 D2 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 D3 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 D4 0.00001 0.00001 0.00001 0.00001 -0.00003 D1 D2 D3 D4 D1 0.06722 D2 0.00001 0.06722 D3 0.00000 0.00000 0.06722 D4 0.00000 0.00000 0.00000 0.06722 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12276 0.13787 0.14639 0.15427 0.25000 Eigenvalues --- 0.25051 0.30459 0.63191 0.87115 RFO step: Lambda=-4.07294724D-03 EMin= 1.22760997D-01 Quartic linear search produced a step of -0.23284. Iteration 1 RMS(Cart)= 0.09256375 RMS(Int)= 0.00143818 Iteration 2 RMS(Cart)= 0.00147357 RMS(Int)= 0.00035646 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00035646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035646 ClnCor: largest displacement from symmetrization is 8.77D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01373 -0.00425 -0.08453 0.01854 -0.06601 3.94772 R2 4.01373 -0.00425 -0.08453 0.01854 -0.06601 3.94772 R3 4.77005 -0.01735 -0.14265 -0.02760 -0.16632 4.60374 R4 4.77005 -0.01735 -0.14265 -0.02760 -0.16632 4.60374 A1 1.93269 0.00408 -0.00265 0.04511 0.04227 1.97496 A2 1.93266 0.00354 -0.00267 0.00935 0.00462 1.93728 A3 1.93019 0.00218 -0.00237 0.00448 0.00350 1.93369 A4 1.93019 0.00362 -0.00237 0.00974 0.00350 1.93369 A5 1.93266 0.00208 -0.00267 0.00414 0.00462 1.93728 A6 1.80182 -0.01667 0.01339 -0.08083 -0.06891 1.73290 D1 -2.14912 -0.01019 0.00674 -0.07084 -0.06057 -2.20969 D2 2.14912 0.00818 -0.00674 0.06355 0.06057 2.20969 D3 -2.06789 0.00410 -0.00326 0.03183 0.02978 -2.03811 D4 2.06617 -0.00408 0.00348 -0.03172 -0.03079 2.03538 Item Value Threshold Converged? Maximum Force 0.017350 0.000450 NO RMS Force 0.009149 0.000300 NO Maximum Displacement 0.211797 0.001800 NO RMS Displacement 0.091675 0.001200 NO Predicted change in Energy=-2.940589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.788905 -0.614480 0.035449 2 17 0 0.058394 0.385597 1.782834 3 35 0 0.210521 -2.835719 -0.091280 4 35 0 0.209135 0.379271 -1.948621 5 13 0 -0.700944 -0.584193 0.095522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.487207 0.000000 3 Br 3.734504 3.729922 0.000000 4 Br 3.729922 3.734504 3.712934 0.000000 5 Al 2.089045 2.089045 2.436192 2.436192 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.743598 0.004605 1.760074 2 17 0 1.743598 -0.004605 1.760074 3 35 0 0.000000 -1.856467 -0.968075 4 35 0 0.000000 1.856467 -0.968075 5 13 0 0.000000 0.000000 0.609442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8616462 0.6679599 0.5505877 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 269.8256050707 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.16D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.33750854 A.U. after 20 cycles NFock= 20 Conv=0.24D-08 -V/T= 2.0172 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1648. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.007425055 -0.001916956 -0.003269970 2 17 0.006048671 0.002890233 0.004955704 3 35 0.000419716 0.007217011 -0.004940351 4 35 0.000491670 -0.007861476 0.003824126 5 13 0.000464998 -0.000328812 -0.000569509 ------------------------------------------------------------------- Cartesian Forces: Max 0.007861476 RMS 0.004419528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018847183 RMS 0.007339107 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.51D-03 DEPred=-2.94D-03 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 8.4853D-01 8.4753D-01 Trust test= 2.21D+00 RLast= 2.83D-01 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.73473 R2 -0.13642 0.73473 R3 -0.08054 -0.08054 0.23128 R4 -0.08054 -0.08054 -0.07331 0.23128 A1 0.00193 0.00193 0.01674 0.01674 0.24081 A2 0.00140 0.00140 0.00407 0.00407 -0.00189 A3 0.00196 0.00196 0.00414 0.00414 -0.00173 A4 0.00145 0.00145 0.00363 0.00363 -0.00161 A5 0.00184 0.00184 0.00449 0.00449 -0.00198 A6 -0.01240 -0.01240 -0.04046 -0.04046 0.01951 D1 0.00060 0.00060 -0.00551 -0.00551 0.00347 D2 -0.00022 -0.00022 0.00584 0.00584 -0.00353 D3 -0.00010 -0.00010 0.00288 0.00288 -0.00173 D4 0.00012 0.00012 -0.00296 -0.00296 0.00179 A2 A3 A4 A5 A6 A2 0.24986 A3 -0.00005 0.25005 A4 -0.00008 0.00001 0.24997 A5 -0.00011 -0.00001 -0.00005 0.24993 A6 0.00251 0.00185 0.00193 0.00244 0.21738 D1 0.00082 0.00078 0.00071 0.00087 -0.00797 D2 -0.00079 -0.00075 -0.00069 -0.00084 0.00788 D3 -0.00039 -0.00037 -0.00034 -0.00041 0.00387 D4 0.00040 0.00038 0.00035 0.00043 -0.00401 D1 D2 D3 D4 D1 0.06595 D2 0.00131 0.06589 D3 0.00064 -0.00066 0.06690 D4 -0.00066 0.00068 0.00033 0.06688 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05690 0.13545 0.14253 0.14878 0.24995 Eigenvalues --- 0.25133 0.30459 0.65103 0.87115 RFO step: Lambda=-4.04241771D-03 EMin= 5.69011856D-02 Quartic linear search produced a step of 0.51948. Iteration 1 RMS(Cart)= 0.12336112 RMS(Int)= 0.00535831 Iteration 2 RMS(Cart)= 0.00425407 RMS(Int)= 0.00135144 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00135143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135143 ClnCor: largest displacement from symmetrization is 7.27D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94772 0.00754 -0.03429 0.01761 -0.01667 3.93105 R2 3.94772 0.00754 -0.03429 0.01761 -0.01667 3.93105 R3 4.60374 -0.00613 -0.08640 -0.01378 -0.09689 4.50684 R4 4.60374 -0.00613 -0.08640 -0.01378 -0.09689 4.50684 A1 1.97496 0.00163 0.02196 0.03551 0.05563 2.03060 A2 1.93728 0.00429 0.00240 0.01745 0.01628 1.95356 A3 1.93369 0.00326 0.00182 0.01344 0.01489 1.94858 A4 1.93369 0.00445 0.00182 0.01800 0.01489 1.94858 A5 1.93728 0.00304 0.00240 0.01279 0.01628 1.95356 A6 1.73290 -0.01885 -0.03580 -0.11437 -0.15284 1.58006 D1 -2.20969 -0.00878 -0.03147 -0.07352 -0.10133 -2.31103 D2 2.20969 0.00693 0.03147 0.06651 0.10133 2.31103 D3 -2.03811 0.00348 0.01547 0.03327 0.04977 -1.98834 D4 2.03538 -0.00344 -0.01600 -0.03324 -0.05156 1.98382 Item Value Threshold Converged? Maximum Force 0.018847 0.000450 NO RMS Force 0.007339 0.000300 NO Maximum Displacement 0.296367 0.001800 NO RMS Displacement 0.124586 0.001200 NO Predicted change in Energy=-3.438788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.812725 -0.616482 0.027851 2 17 0 0.073482 0.393774 1.801127 3 35 0 0.233569 -2.711460 -0.200619 4 35 0 0.232150 0.222440 -1.895697 5 13 0 -0.736250 -0.559227 0.138764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.534871 0.000000 3 Br 3.704192 3.697985 0.000000 4 Br 3.697985 3.704192 3.388372 0.000000 5 Al 2.080223 2.080223 2.384918 2.384918 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.767423 0.006780 1.782510 2 17 0 1.767423 -0.006780 1.782510 3 35 0 0.000000 -1.694186 -0.993092 4 35 0 0.000000 1.694186 -0.993092 5 13 0 0.000000 0.000000 0.685470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8308054 0.7526047 0.5995914 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 271.7955363780 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.25D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000193 Ang= 0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34236191 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0171 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1663. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.009298070 -0.001037903 -0.001717288 2 17 0.004990889 0.004083621 0.006992531 3 35 0.004097838 -0.002211015 -0.005559854 4 35 0.004215860 -0.003667814 -0.004622392 5 13 -0.004006517 0.002833111 0.004907003 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298070 RMS 0.004720903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017607848 RMS 0.006896241 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.85D-03 DEPred=-3.44D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.4254D+00 8.0740D-01 Trust test= 1.41D+00 RLast= 2.69D-01 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.74054 R2 -0.13061 0.74054 R3 -0.05238 -0.05238 0.28045 R4 -0.05238 -0.05238 -0.02414 0.28045 A1 -0.00689 -0.00689 0.01350 0.01350 0.23597 A2 0.00032 0.00032 0.00785 0.00785 -0.00444 A3 0.00213 0.00213 0.00996 0.00996 -0.00437 A4 0.00063 0.00063 0.00763 0.00763 -0.00409 A5 0.00157 0.00157 0.00976 0.00976 -0.00467 A6 -0.00145 -0.00145 -0.07063 -0.07063 0.04182 D1 0.00758 0.00758 -0.00056 -0.00056 0.00610 D2 -0.00646 -0.00646 0.00229 0.00229 -0.00631 D3 -0.00313 -0.00313 0.00121 0.00121 -0.00311 D4 0.00333 0.00333 -0.00109 -0.00109 0.00320 A2 A3 A4 A5 A6 A2 0.24909 A3 -0.00063 0.24973 A4 -0.00079 -0.00051 0.24932 A5 -0.00078 -0.00043 -0.00065 0.24940 A6 0.00950 0.00738 0.00839 0.00865 0.15397 D1 0.00255 0.00269 0.00242 0.00278 -0.02293 D2 -0.00245 -0.00252 -0.00230 -0.00262 0.02221 D3 -0.00120 -0.00123 -0.00113 -0.00128 0.01089 D4 0.00125 0.00129 0.00117 0.00134 -0.01132 D1 D2 D3 D4 D1 0.06471 D2 0.00272 0.06434 D3 0.00135 -0.00143 0.06652 D4 -0.00137 0.00146 0.00072 0.06649 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03301 0.12832 0.14921 0.17758 0.24999 Eigenvalues --- 0.29893 0.30459 0.64036 0.87115 RFO step: Lambda=-3.03398628D-03 EMin= 3.30098936D-02 Quartic linear search produced a step of 0.54394. Iteration 1 RMS(Cart)= 0.14495303 RMS(Int)= 0.00834165 Iteration 2 RMS(Cart)= 0.00695725 RMS(Int)= 0.00208463 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00208463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00208463 ClnCor: largest displacement from symmetrization is 7.10D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93105 0.00940 -0.00907 0.02289 0.01381 3.94486 R2 3.93105 0.00940 -0.00907 0.02289 0.01381 3.94486 R3 4.50684 0.00445 -0.05270 0.02273 -0.02679 4.48005 R4 4.50684 0.00445 -0.05270 0.02273 -0.02679 4.48005 A1 2.03060 -0.00087 0.03026 0.02045 0.04697 2.07757 A2 1.95356 0.00414 0.00886 0.01718 0.02132 1.97488 A3 1.94858 0.00359 0.00810 0.01368 0.02040 1.96897 A4 1.94858 0.00438 0.00810 0.01817 0.02040 1.96897 A5 1.95356 0.00322 0.00886 0.01260 0.02132 1.97488 A6 1.58006 -0.01761 -0.08314 -0.10901 -0.19531 1.38475 D1 -2.31103 -0.00650 -0.05512 -0.06084 -0.11170 -2.42272 D2 2.31103 0.00496 0.05512 0.05261 0.11170 2.42272 D3 -1.98834 0.00253 0.02707 0.02647 0.05477 -1.93357 D4 1.98382 -0.00242 -0.02805 -0.02614 -0.05692 1.92690 Item Value Threshold Converged? Maximum Force 0.017608 0.000450 NO RMS Force 0.006896 0.000300 NO Maximum Displacement 0.352315 0.001800 NO RMS Displacement 0.147994 0.001200 NO Predicted change in Energy=-3.358914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.858679 -0.609562 0.035767 2 17 0 0.079075 0.415394 1.842643 3 35 0 0.275805 -2.584801 -0.342799 4 35 0 0.274450 0.036003 -1.857055 5 13 0 -0.778430 -0.529401 0.190425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.598018 0.000000 3 Br 3.724228 3.716992 0.000000 4 Br 3.716992 3.724228 3.026811 0.000000 5 Al 2.087530 2.087530 2.370740 2.370740 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.799009 1.842991 2 17 0 0.000000 -1.799009 1.842991 3 35 0 -1.513387 -0.007482 -1.040777 4 35 0 1.513387 0.007482 -1.040777 5 13 0 0.000000 0.000000 0.784055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8596967 0.7767299 0.6431076 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 271.4412166637 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.29D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708706 0.000000 0.000000 0.705504 Ang= 89.74 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34415546 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0171 = 0.0000 = 0.0000 = 0.5000 = 0.7520 S= 0.5010 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7520, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1657. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004991348 -0.000265045 -0.000343320 2 17 0.002069102 0.002331439 0.003922356 3 35 0.005097451 -0.014685325 -0.000013727 4 35 0.005234791 0.007379131 -0.012640742 5 13 -0.007409997 0.005239800 0.009075434 ------------------------------------------------------------------- Cartesian Forces: Max 0.014685325 RMS 0.006822592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015001835 RMS 0.007238323 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.79D-03 DEPred=-3.36D-03 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.4254D+00 8.2215D-01 Trust test= 5.34D-01 RLast= 2.74D-01 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.73034 R2 -0.14081 0.73034 R3 -0.05598 -0.05598 0.31021 R4 -0.05598 -0.05598 0.00562 0.31021 A1 -0.00844 -0.00844 0.01775 0.01775 0.23588 A2 -0.00183 -0.00183 -0.00585 -0.00585 -0.00628 A3 0.00002 0.00002 -0.00090 -0.00090 -0.00582 A4 -0.00155 -0.00155 -0.00619 -0.00619 -0.00593 A5 -0.00053 -0.00053 -0.00130 -0.00130 -0.00616 A6 0.01862 0.01862 -0.01795 -0.01795 0.05059 D1 0.01008 0.01008 0.02061 0.02061 0.00910 D2 -0.00900 -0.00900 -0.01362 -0.01362 -0.00869 D3 -0.00436 -0.00436 -0.00659 -0.00659 -0.00427 D4 0.00464 0.00464 0.00703 0.00703 0.00442 A2 A3 A4 A5 A6 A2 0.25363 A3 0.00278 0.25227 A4 0.00378 0.00291 0.25391 A5 0.00273 0.00218 0.00287 0.25209 A6 -0.00419 -0.00234 -0.00534 -0.00141 0.17845 D1 -0.00496 -0.00302 -0.00514 -0.00308 0.00080 D2 0.00301 0.00161 0.00319 0.00161 0.00589 D3 0.00148 0.00079 0.00157 0.00079 0.00286 D4 -0.00153 -0.00081 -0.00162 -0.00082 -0.00303 D1 D2 D3 D4 D1 0.07692 D2 -0.00619 0.07079 D3 -0.00302 0.00174 0.06807 D4 0.00317 -0.00183 -0.00089 0.06816 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09075 0.11688 0.15094 0.24997 0.25595 Eigenvalues --- 0.27750 0.30459 0.63157 0.87115 RFO step: Lambda=-1.42470104D-03 EMin= 9.07489830D-02 Quartic linear search produced a step of -0.27566. Iteration 1 RMS(Cart)= 0.03922097 RMS(Int)= 0.00052300 Iteration 2 RMS(Cart)= 0.00061474 RMS(Int)= 0.00039762 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00039762 ClnCor: largest displacement from symmetrization is 2.72D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94486 0.00501 -0.00381 0.02095 0.01730 3.96215 R2 3.94486 0.00501 -0.00381 0.02095 0.01730 3.96215 R3 4.48005 0.01500 0.00739 0.04420 0.05037 4.53042 R4 4.48005 0.01500 0.00739 0.04420 0.05037 4.53042 A1 2.07757 0.00210 -0.01295 0.01953 0.00711 2.08468 A2 1.97488 -0.00331 -0.00588 -0.00554 -0.01043 1.96446 A3 1.96897 -0.00256 -0.00562 -0.00311 -0.00876 1.96021 A4 1.96897 -0.00317 -0.00562 -0.00473 -0.00876 1.96021 A5 1.97488 -0.00298 -0.00588 -0.00434 -0.01043 1.96446 A6 1.38475 0.01277 0.05384 -0.01483 0.03985 1.42460 D1 -2.42272 0.00402 0.03079 -0.01901 0.01020 -2.41253 D2 2.42272 -0.00296 -0.03079 0.02219 -0.01020 2.41253 D3 -1.93357 -0.00135 -0.01510 0.01150 -0.00406 -1.93763 D4 1.92690 0.00161 0.01569 -0.01069 0.00614 1.93303 Item Value Threshold Converged? Maximum Force 0.015002 0.000450 NO RMS Force 0.007238 0.000300 NO Maximum Displacement 0.093602 0.001800 NO RMS Displacement 0.039637 0.001200 NO Predicted change in Energy=-1.369046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.865379 -0.616224 0.027229 2 17 0 0.091420 0.418064 1.844267 3 35 0 0.270867 -2.628424 -0.311410 4 35 0 0.271032 0.085536 -1.878209 5 13 0 -0.776639 -0.530667 0.188231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.621331 0.000000 3 Br 3.741613 3.736340 0.000000 4 Br 3.736340 3.741613 3.133758 0.000000 5 Al 2.096682 2.096682 2.397393 2.397393 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.810665 1.835538 2 17 0 0.000000 -1.810665 1.835538 3 35 0 -1.566869 -0.005445 -1.036105 4 35 0 1.566869 0.005445 -1.036105 5 13 0 0.000000 0.000000 0.778388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8193594 0.7776028 0.6253548 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 269.6019289825 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.32D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000441 Ang= 0.05 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5010 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34565789 A.U. after 14 cycles NFock= 14 Conv=0.12D-08 -V/T= 2.0172 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1649. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001688720 -0.000045576 0.000020351 2 17 0.000567795 0.000838211 0.001352508 3 35 0.003098891 -0.005877382 -0.001793376 4 35 0.003201923 0.001421914 -0.005923579 5 13 -0.005179889 0.003662833 0.006344097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344097 RMS 0.003473035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006870575 RMS 0.002708648 Search for a local minimum. Step number 8 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.50D-03 DEPred=-1.37D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.91D-02 DXNew= 1.4254D+00 2.6737D-01 Trust test= 1.10D+00 RLast= 8.91D-02 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.72235 R2 -0.14880 0.72235 R3 -0.08341 -0.08341 0.25068 R4 -0.08341 -0.08341 -0.05391 0.25068 A1 -0.01798 -0.01798 -0.01123 -0.01123 0.22028 A2 -0.00044 -0.00044 0.00052 0.00052 -0.00147 A3 -0.00108 -0.00108 0.00034 0.00034 -0.00377 A4 -0.00129 -0.00129 -0.00240 -0.00240 -0.00248 A5 -0.00050 -0.00050 0.00264 0.00264 -0.00268 A6 0.04221 0.04221 0.01945 0.01945 0.05997 D1 0.00889 0.00889 0.01966 0.01966 0.00736 D2 -0.00881 -0.00881 -0.01470 -0.01470 -0.00808 D3 -0.00441 -0.00441 -0.00753 -0.00753 -0.00420 D4 0.00440 0.00440 0.00717 0.00717 0.00388 A2 A3 A4 A5 A6 A2 0.25422 A3 0.00414 0.25398 A4 0.00494 0.00464 0.25555 A5 0.00357 0.00361 0.00418 0.25311 A6 -0.01847 -0.01472 -0.01981 -0.01415 0.23401 D1 -0.00725 -0.00549 -0.00778 -0.00529 0.01772 D2 0.00499 0.00357 0.00536 0.00344 -0.00638 D3 0.00252 0.00179 0.00269 0.00175 -0.00306 D4 -0.00246 -0.00178 -0.00267 -0.00169 0.00332 D1 D2 D3 D4 D1 0.08059 D2 -0.00913 0.07309 D3 -0.00450 0.00288 0.06864 D4 0.00463 -0.00298 -0.00147 0.06874 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06059 0.11452 0.15133 0.18293 0.24995 Eigenvalues --- 0.30459 0.30794 0.64107 0.87115 RFO step: Lambda=-9.25704002D-04 EMin= 6.05907264D-02 Quartic linear search produced a step of 0.48692. Iteration 1 RMS(Cart)= 0.03166758 RMS(Int)= 0.00034644 Iteration 2 RMS(Cart)= 0.00063485 RMS(Int)= 0.00009347 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009347 ClnCor: largest displacement from symmetrization is 8.93D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96215 0.00168 0.00842 0.02134 0.02980 3.99195 R2 3.96215 0.00168 0.00842 0.02134 0.02980 3.99195 R3 4.53042 0.00687 0.02452 0.05152 0.07645 4.60687 R4 4.53042 0.00687 0.02452 0.05152 0.07645 4.60687 A1 2.08468 -0.00040 0.00346 0.02029 0.02366 2.10834 A2 1.96446 0.00032 -0.00508 0.00092 -0.00445 1.96001 A3 1.96021 0.00052 -0.00427 0.00248 -0.00176 1.95845 A4 1.96021 0.00046 -0.00427 0.00294 -0.00176 1.95845 A5 1.96446 0.00021 -0.00508 0.00039 -0.00445 1.96001 A6 1.42460 -0.00132 0.01940 -0.04969 -0.03053 1.39407 D1 -2.41253 -0.00023 0.00497 -0.03522 -0.02967 -2.44220 D2 2.41253 0.00017 -0.00497 0.03416 0.02967 2.44220 D3 -1.93763 0.00016 -0.00198 0.01804 0.01626 -1.92137 D4 1.93303 -0.00001 0.00299 -0.01611 -0.01341 1.91962 Item Value Threshold Converged? Maximum Force 0.006871 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.055084 0.001800 NO RMS Displacement 0.031948 0.001200 NO Predicted change in Energy=-5.240236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.894528 -0.619497 0.024535 2 17 0 0.104880 0.432432 1.866177 3 35 0 0.285016 -2.638569 -0.332801 4 35 0 0.288563 0.073278 -1.895619 5 13 0 -0.792395 -0.519526 0.207528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.673507 0.000000 3 Br 3.783364 3.781402 0.000000 4 Br 3.781402 3.783364 3.129940 0.000000 5 Al 2.112450 2.112450 2.437850 2.437850 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.836753 1.858560 2 17 0 0.000000 -1.836753 1.858560 3 35 0 -1.564969 -0.002020 -1.054107 4 35 0 1.564969 0.002020 -1.054107 5 13 0 0.000000 0.000000 0.815113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8118423 0.7542759 0.6158373 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 266.7397035324 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.34D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000658 Ang= 0.08 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34612870 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0173 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1635. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004356776 0.000490957 0.000909964 2 17 -0.002426727 -0.001855745 -0.003273802 3 35 0.000277175 -0.000671942 -0.000109935 4 35 0.000314125 0.000253818 -0.000614263 5 13 -0.002521350 0.001782911 0.003088036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356776 RMS 0.002004228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004437560 RMS 0.001741167 Search for a local minimum. Step number 9 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.71D-04 DEPred=-5.24D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.4254D+00 3.9355D-01 Trust test= 8.98D-01 RLast= 1.31D-01 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.75845 R2 -0.11269 0.75845 R3 -0.07931 -0.07931 0.23021 R4 -0.07931 -0.07931 -0.07438 0.23021 A1 -0.01085 -0.01085 -0.01031 -0.01031 0.21901 A2 0.00184 0.00184 0.00450 0.00450 -0.00183 A3 -0.00022 -0.00022 0.00309 0.00309 -0.00452 A4 0.00104 0.00104 0.00125 0.00125 -0.00317 A5 -0.00004 -0.00004 0.00584 0.00584 -0.00321 A6 0.02888 0.02888 0.00194 0.00194 0.06417 D1 -0.00387 -0.00387 0.01079 0.01079 0.00775 D2 0.00086 0.00086 -0.00832 -0.00832 -0.00842 D3 0.00053 0.00053 -0.00445 -0.00445 -0.00439 D4 -0.00033 -0.00033 0.00387 0.00387 0.00403 A2 A3 A4 A5 A6 A2 0.25218 A3 0.00222 0.25216 A4 0.00273 0.00251 0.25311 A5 0.00172 0.00192 0.00219 0.25150 A6 -0.00737 -0.00391 -0.00739 -0.00413 0.17113 D1 -0.00419 -0.00225 -0.00432 -0.00218 0.00018 D2 0.00263 0.00106 0.00268 0.00106 0.00723 D3 0.00136 0.00054 0.00136 0.00057 0.00371 D4 -0.00127 -0.00052 -0.00132 -0.00049 -0.00352 D1 D2 D3 D4 D1 0.07718 D2 -0.00650 0.07106 D3 -0.00322 0.00190 0.06816 D4 0.00327 -0.00194 -0.00096 0.06820 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06569 0.11110 0.13247 0.15158 0.24993 Eigenvalues --- 0.25675 0.30459 0.69425 0.87115 RFO step: Lambda=-5.77714432D-05 EMin= 6.56871856D-02 Quartic linear search produced a step of -0.16455. Iteration 1 RMS(Cart)= 0.00805360 RMS(Int)= 0.00002740 Iteration 2 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000741 ClnCor: largest displacement from symmetrization is 1.80D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99195 -0.00444 -0.00490 -0.00420 -0.00905 3.98290 R2 3.99195 -0.00444 -0.00490 -0.00420 -0.00905 3.98290 R3 4.60687 0.00073 -0.01258 0.00537 -0.00727 4.59960 R4 4.60687 0.00073 -0.01258 0.00537 -0.00727 4.59960 A1 2.10834 -0.00083 -0.00389 -0.00488 -0.00879 2.09954 A2 1.96001 0.00024 0.00073 0.00102 0.00176 1.96176 A3 1.95845 0.00040 0.00029 0.00164 0.00188 1.96033 A4 1.95845 0.00029 0.00029 0.00150 0.00188 1.96033 A5 1.96001 0.00029 0.00073 0.00101 0.00176 1.96176 A6 1.39407 -0.00002 0.00502 0.00271 0.00776 1.40183 D1 -2.44220 0.00071 0.00488 0.00478 0.00960 -2.43260 D2 2.44220 -0.00052 -0.00488 -0.00462 -0.00960 2.43260 D3 -1.92137 -0.00023 -0.00268 -0.00203 -0.00472 -1.92609 D4 1.91962 0.00029 0.00221 0.00259 0.00488 1.92450 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.013710 0.001800 NO RMS Displacement 0.008039 0.001200 NO Predicted change in Energy=-4.590612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.887273 -0.617159 0.028858 2 17 0 0.097830 0.429949 1.861604 3 35 0 0.283124 -2.641418 -0.328215 4 35 0 0.286793 0.078717 -1.895719 5 13 0 -0.789013 -0.521917 0.203386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.655986 0.000000 3 Br 3.778432 3.776630 0.000000 4 Br 3.776630 3.778432 3.139462 0.000000 5 Al 2.107659 2.107659 2.434002 2.434002 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.827993 1.857187 2 17 0 0.000000 -1.827993 1.857187 3 35 0 -1.569730 -0.001861 -1.052131 4 35 0 1.569730 0.001861 -1.052131 5 13 0 0.000000 0.000000 0.808060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8116983 0.7583105 0.6150610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 267.3137575016 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.34D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000032 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34619359 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0172 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1639. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002728607 0.000279199 0.000531756 2 17 -0.001475357 -0.001165404 -0.002066680 3 35 0.000551987 -0.000783769 -0.000490494 4 35 0.000585957 -0.000020900 -0.000903209 5 13 -0.002391193 0.001690874 0.002928627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928627 RMS 0.001529376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002773088 RMS 0.001195267 Search for a local minimum. Step number 10 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.49D-05 DEPred=-4.59D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 1.4254D+00 7.6543D-02 Trust test= 1.41D+00 RLast= 2.55D-02 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.59557 R2 -0.27558 0.59557 R3 -0.03081 -0.03081 0.21753 R4 -0.03081 -0.03081 -0.08706 0.21753 A1 -0.04824 -0.04824 -0.00088 -0.00088 0.20786 A2 0.01785 0.01785 0.00205 0.00205 0.00217 A3 0.02239 0.02239 -0.00160 -0.00160 0.00080 A4 0.02237 0.02237 -0.00259 -0.00259 0.00180 A5 0.01812 0.01812 0.00238 0.00238 0.00128 A6 0.00039 0.00039 0.00162 0.00162 0.05962 D1 0.00784 0.00784 0.00334 0.00334 0.01190 D2 -0.00932 -0.00932 -0.00258 -0.00258 -0.01180 D3 -0.00405 -0.00405 -0.00175 -0.00175 -0.00599 D4 0.00527 0.00527 0.00083 0.00083 0.00582 A2 A3 A4 A5 A6 A2 0.25184 A3 0.00120 0.25019 A4 0.00213 0.00099 0.25209 A5 0.00098 0.00042 0.00108 0.25036 A6 -0.01174 -0.00665 -0.01183 -0.00709 0.20161 D1 -0.00790 -0.00625 -0.00874 -0.00569 0.01414 D2 0.00552 0.00421 0.00613 0.00380 -0.00327 D3 0.00276 0.00205 0.00302 0.00189 -0.00143 D4 -0.00276 -0.00216 -0.00311 -0.00192 0.00183 D1 D2 D3 D4 D1 0.08015 D2 -0.00854 0.07246 D3 -0.00427 0.00262 0.06853 D4 0.00427 -0.00262 -0.00132 0.06853 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07156 0.11189 0.12811 0.15151 0.24236 Eigenvalues --- 0.25052 0.30459 0.37590 0.87115 RFO step: Lambda=-5.66710887D-05 EMin= 7.15636427D-02 Quartic linear search produced a step of 0.63184. Iteration 1 RMS(Cart)= 0.00784219 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 ClnCor: largest displacement from symmetrization is 7.45D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98290 -0.00277 -0.00572 -0.00483 -0.01053 3.97237 R2 3.98290 -0.00277 -0.00572 -0.00483 -0.01053 3.97237 R3 4.59960 0.00103 -0.00460 0.00728 0.00268 4.60227 R4 4.59960 0.00103 -0.00460 0.00728 0.00268 4.60227 A1 2.09954 -0.00065 -0.00556 -0.00245 -0.00802 2.09152 A2 1.96176 0.00041 0.00111 0.00194 0.00304 1.96480 A3 1.96033 0.00048 0.00119 0.00269 0.00385 1.96418 A4 1.96033 0.00045 0.00119 0.00264 0.00385 1.96418 A5 1.96176 0.00039 0.00111 0.00191 0.00304 1.96480 A6 1.40183 -0.00114 0.00490 -0.00816 -0.00326 1.39857 D1 -2.43260 0.00006 0.00607 -0.00128 0.00479 -2.42781 D2 2.43260 -0.00004 -0.00607 0.00131 -0.00479 2.42781 D3 -1.92609 0.00000 -0.00298 0.00104 -0.00194 -1.92803 D4 1.92450 0.00005 0.00308 -0.00027 0.00284 1.92734 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.018512 0.001800 NO RMS Displacement 0.007836 0.001200 NO Predicted change in Energy=-3.983120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.882308 -0.613320 0.036612 2 17 0 0.088033 0.429526 1.859766 3 35 0 0.284944 -2.641376 -0.332392 4 35 0 0.289577 0.075420 -1.897180 5 13 0 -0.788814 -0.522058 0.203142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.637904 0.000000 3 Br 3.778976 3.778197 0.000000 4 Br 3.778197 3.778976 3.135213 0.000000 5 Al 2.102089 2.102089 2.435418 2.435418 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 1.818952 1.862579 2 17 0 0.000000 -1.818952 1.862579 3 35 0 -1.567606 -0.000809 -1.054910 4 35 0 1.567606 0.000809 -1.054910 5 13 0 0.000000 0.000000 0.808923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8160998 0.7582479 0.6140837 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 267.7852657529 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1639. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.34D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000202 Ang= 0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34624816 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0172 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1639. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000980781 0.000052919 0.000110725 2 17 -0.000442291 -0.000433699 -0.000770244 3 35 0.000480009 -0.000777219 -0.000354307 4 35 0.000495667 0.000087294 -0.000840658 5 13 -0.001514166 0.001070706 0.001854483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854483 RMS 0.000846649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987840 RMS 0.000551084 Search for a local minimum. Step number 11 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.46D-05 DEPred=-3.98D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.4254D+00 6.1230D-02 Trust test= 1.37D+00 RLast= 2.04D-02 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.56108 R2 -0.31007 0.56108 R3 0.00115 0.00115 0.20039 R4 0.00115 0.00115 -0.10420 0.20039 A1 -0.05181 -0.05181 0.00758 0.00758 0.20461 A2 0.01918 0.01918 -0.00403 -0.00403 0.00387 A3 0.02481 0.02481 -0.00870 -0.00870 0.00230 A4 0.02542 0.02542 -0.01010 -0.01010 0.00376 A5 0.01945 0.01945 -0.00346 -0.00346 0.00269 A6 -0.01358 -0.01358 0.02268 0.02268 0.05238 D1 0.00539 0.00539 0.00644 0.00644 0.00989 D2 -0.00751 -0.00751 -0.00464 -0.00464 -0.01033 D3 -0.00312 -0.00312 -0.00292 -0.00292 -0.00528 D4 0.00439 0.00439 0.00172 0.00172 0.00505 A2 A3 A4 A5 A6 A2 0.24995 A3 -0.00055 0.24852 A4 -0.00011 -0.00118 0.24939 A5 -0.00061 -0.00106 -0.00083 0.24904 A6 -0.00370 0.00145 -0.00224 -0.00003 0.17035 D1 -0.00477 -0.00304 -0.00516 -0.00290 0.00350 D2 0.00331 0.00195 0.00362 0.00183 0.00416 D3 0.00168 0.00094 0.00178 0.00092 0.00232 D4 -0.00164 -0.00101 -0.00184 -0.00091 -0.00184 D1 D2 D3 D4 D1 0.07657 D2 -0.00606 0.07076 D3 -0.00298 0.00174 0.06807 D4 0.00308 -0.00180 -0.00089 0.06814 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06877 0.08598 0.11529 0.15149 0.18115 Eigenvalues --- 0.24991 0.30459 0.32822 0.87115 RFO step: Lambda=-2.42894005D-05 EMin= 6.87712817D-02 Quartic linear search produced a step of 0.58004. Iteration 1 RMS(Cart)= 0.00697892 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 ClnCor: largest displacement from symmetrization is 1.01D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97237 -0.00099 -0.00611 0.00057 -0.00554 3.96683 R2 3.97237 -0.00099 -0.00611 0.00057 -0.00554 3.96683 R3 4.60227 0.00097 0.00155 0.01123 0.01283 4.61510 R4 4.60227 0.00097 0.00155 0.01123 0.01283 4.61510 A1 2.09152 -0.00013 -0.00465 0.00238 -0.00227 2.08925 A2 1.96480 0.00014 0.00176 -0.00017 0.00158 1.96639 A3 1.96418 0.00016 0.00223 0.00030 0.00256 1.96673 A4 1.96418 0.00016 0.00223 0.00036 0.00256 1.96673 A5 1.96480 0.00011 0.00176 -0.00021 0.00158 1.96639 A6 1.39857 -0.00055 -0.00189 -0.00529 -0.00718 1.39139 D1 -2.42781 -0.00013 0.00278 -0.00392 -0.00109 -2.42890 D2 2.42781 0.00010 -0.00278 0.00380 0.00109 2.42890 D3 -1.92803 0.00006 -0.00113 0.00219 0.00109 -1.92695 D4 1.92734 -0.00004 0.00165 -0.00161 0.00000 1.92734 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.011931 0.001800 NO RMS Displacement 0.007002 0.001200 NO Predicted change in Energy=-2.088115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.881960 -0.610867 0.042094 2 17 0 0.082285 0.430892 1.860899 3 35 0 0.288241 -2.642304 -0.338706 4 35 0 0.294071 0.070839 -1.900408 5 13 0 -0.791171 -0.520391 0.206029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.630435 0.000000 3 Br 3.784431 3.784866 0.000000 4 Br 3.784866 3.784431 3.130510 0.000000 5 Al 2.099157 2.099157 2.442208 2.442208 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.815218 -0.000526 1.869480 2 17 0 1.815218 0.000526 1.869480 3 35 0 0.000000 -1.565255 -1.059433 4 35 0 0.000000 1.565255 -1.059433 5 13 0 0.000000 0.000000 0.815229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8188925 0.7552666 0.6122854 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B symmetry. 70 basis functions, 180 primitive gaussians, 73 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 267.8228717254 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1637. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 70 RedAO= T EigKep= 2.34D-02 NBF= 36 34 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707177 0.000000 0.000000 -0.707037 Ang= -89.99 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4677570. 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(UB3LYP) = -1189.34627087 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0172 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 2119 LenC2= 272 LenP2D= 1637. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000188205 -0.000051000 -0.000096248 2 17 0.000039890 -0.000110292 -0.000183113 3 35 0.000065321 -0.000160015 -0.000005251 4 35 0.000057945 0.000072851 -0.000145721 5 13 -0.000351361 0.000248457 0.000430331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430331 RMS 0.000187037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199521 RMS 0.000133238 Search for a local minimum. Step number 12 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.27D-05 DEPred=-2.09D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.4254D+00 6.4976D-02 Trust test= 1.09D+00 RLast= 2.17D-02 DXMaxT set to 8.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.55374 R2 -0.31740 0.55374 R3 0.00611 0.00611 0.19410 R4 0.00611 0.00611 -0.11049 0.19410 A1 -0.04388 -0.04388 0.00319 0.00319 0.20674 A2 0.01661 0.01661 -0.00161 -0.00161 0.00214 A3 0.02195 0.02195 -0.00586 -0.00586 -0.00018 A4 0.02236 0.02236 -0.00720 -0.00720 0.00141 A5 0.01682 0.01682 -0.00109 -0.00109 0.00095 A6 -0.01272 -0.01272 0.02049 0.02049 0.05721 D1 0.00458 0.00458 0.00666 0.00666 0.01005 D2 -0.00636 -0.00636 -0.00506 -0.00506 -0.01032 D3 -0.00252 -0.00252 -0.00307 -0.00307 -0.00542 D4 0.00384 0.00384 0.00199 0.00199 0.00490 A2 A3 A4 A5 A6 A2 0.25131 A3 0.00123 0.25076 A4 0.00154 0.00094 0.25135 A5 0.00068 0.00063 0.00074 0.25028 A6 -0.00644 -0.00235 -0.00546 -0.00280 0.17162 D1 -0.00466 -0.00302 -0.00490 -0.00282 0.00134 D2 0.00318 0.00186 0.00337 0.00171 0.00599 D3 0.00172 0.00102 0.00178 0.00096 0.00297 D4 -0.00145 -0.00084 -0.00159 -0.00075 -0.00302 D1 D2 D3 D4 D1 0.07544 D2 -0.00525 0.07019 D3 -0.00262 0.00148 0.06797 D4 0.00263 -0.00148 -0.00074 0.06797 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.06118 0.08538 0.11511 0.15127 0.18473 Eigenvalues --- 0.24987 0.30459 0.31427 0.87115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.58867206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10559 -0.10559 Iteration 1 RMS(Cart)= 0.00067607 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.00D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96683 -0.00018 -0.00059 0.00009 -0.00051 3.96632 R2 3.96683 -0.00018 -0.00059 0.00009 -0.00051 3.96632 R3 4.61510 0.00017 0.00135 0.00088 0.00228 4.61739 R4 4.61510 0.00017 0.00135 0.00088 0.00228 4.61739 A1 2.08925 0.00020 -0.00024 0.00139 0.00116 2.09041 A2 1.96639 -0.00009 0.00017 -0.00052 -0.00037 1.96602 A3 1.96673 -0.00012 0.00027 -0.00064 -0.00035 1.96639 A4 1.96673 -0.00010 0.00027 -0.00058 -0.00035 1.96639 A5 1.96639 -0.00010 0.00017 -0.00056 -0.00037 1.96602 A6 1.39139 0.00017 -0.00076 0.00042 -0.00035 1.39104 D1 -2.42890 -0.00009 -0.00012 -0.00094 -0.00101 -2.42991 D2 2.42890 0.00007 0.00012 0.00083 0.00101 2.42991 D3 -1.92695 0.00003 0.00011 0.00038 0.00051 -1.92643 D4 1.92734 -0.00004 0.00000 -0.00044 -0.00049 1.92684 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-7.238570D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0992 -DE/DX = -0.0002 ! ! R2 R(2,5) 2.0992 -DE/DX = -0.0002 ! ! R3 R(3,5) 2.4422 -DE/DX = 0.0002 ! ! R4 R(4,5) 2.4422 -DE/DX = 0.0002 ! ! A1 A(1,5,2) 119.7053 -DE/DX = 0.0002 ! ! A2 A(1,5,3) 112.6656 -DE/DX = -0.0001 ! ! A3 A(1,5,4) 112.6856 -DE/DX = -0.0001 ! ! A4 A(2,5,3) 112.6856 -DE/DX = -0.0001 ! ! A5 A(2,5,4) 112.6656 -DE/DX = -0.0001 ! ! A6 A(3,5,4) 79.7206 -DE/DX = 0.0002 ! ! D1 D(1,5,3,2) -139.1659 -DE/DX = -0.0001 ! ! D2 D(1,5,4,2) 139.1659 -DE/DX = 0.0001 ! ! D3 D(1,5,4,3) -110.4058 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 110.4282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.881960 -0.610867 0.042094 2 17 0 0.082285 0.430892 1.860899 3 35 0 0.288241 -2.642304 -0.338706 4 35 0 0.294071 0.070839 -1.900408 5 13 0 -0.791171 -0.520391 0.206029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.630435 0.000000 3 Br 3.784431 3.784866 0.000000 4 Br 3.784866 3.784431 3.130510 0.000000 5 Al 2.099157 2.099157 2.442208 2.442208 0.000000 Stoichiometry AlBr2Cl2(2) Framework group C2[C2(Al),X(Br2Cl2)] Deg. of freedom 5 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.815218 -0.000526 1.869480 2 17 0 1.815218 0.000526 1.869480 3 35 0 0.000000 -1.565255 -1.059433 4 35 0 0.000000 1.565255 -1.059433 5 13 0 0.000000 0.000000 0.815229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8188925 0.7552666 0.6122854 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Beta Orbitals: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) The electronic state is 2-B. Alpha occ. eigenvalues -- -101.52651-101.52651 -56.14302 -9.46042 -9.46040 Alpha occ. eigenvalues -- -7.22000 -7.21998 -7.21548 -7.21545 -7.21510 Alpha occ. eigenvalues -- -7.21510 -4.23267 -2.78688 -2.78563 -2.78397 Alpha occ. eigenvalues -- -0.84089 -0.82369 -0.82029 -0.80570 -0.47972 Alpha occ. eigenvalues -- -0.42446 -0.40126 -0.39313 -0.38648 -0.36058 Alpha occ. eigenvalues -- -0.34996 -0.34605 -0.34374 -0.33890 -0.33077 Alpha occ. eigenvalues -- -0.32763 Alpha virt. eigenvalues -- -0.04522 -0.00283 0.04096 0.05074 0.09060 Alpha virt. eigenvalues -- 0.14561 0.16007 0.17562 0.33806 0.34741 Alpha virt. eigenvalues -- 0.35946 0.36353 0.40174 0.45101 0.45405 Alpha virt. eigenvalues -- 0.46702 0.46730 0.49577 0.51195 0.52428 Alpha virt. eigenvalues -- 0.53715 0.54331 0.59899 0.62865 0.63642 Alpha virt. eigenvalues -- 0.64309 0.67612 0.86031 0.86101 0.86303 Alpha virt. eigenvalues -- 0.86612 0.90668 0.92767 0.95884 1.00091 Alpha virt. eigenvalues -- 1.20270 1.28332 18.68426 19.25185 Beta occ. eigenvalues -- -101.52652-101.52651 -56.14310 -9.46042 -9.46041 Beta occ. eigenvalues -- -7.22003 -7.22001 -7.21546 -7.21544 -7.21512 Beta occ. eigenvalues -- -7.21512 -4.23279 -2.78700 -2.78583 -2.78404 Beta occ. eigenvalues -- -0.83425 -0.82034 -0.80745 -0.77982 -0.47343 Beta occ. eigenvalues -- -0.40534 -0.40033 -0.38700 -0.35696 -0.35469 Beta occ. eigenvalues -- -0.34591 -0.34453 -0.33891 -0.32639 -0.32577 Beta virt. eigenvalues -- -0.25028 -0.04288 -0.00135 0.04307 0.05111 Beta virt. eigenvalues -- 0.09191 0.14744 0.16009 0.17518 0.33796 Beta virt. eigenvalues -- 0.34753 0.35970 0.36725 0.40550 0.45191 Beta virt. eigenvalues -- 0.45443 0.46832 0.48203 0.50063 0.51609 Beta virt. eigenvalues -- 0.52594 0.54051 0.54874 0.61181 0.62946 Beta virt. eigenvalues -- 0.63637 0.64480 0.67696 0.86034 0.86104 Beta virt. eigenvalues -- 0.86306 0.86612 0.90651 0.92772 0.95870 Beta virt. eigenvalues -- 1.00081 1.20266 1.28319 18.67981 19.24668 Condensed to atoms (all electrons): 1 2 3 4 5 1 Cl 16.866536 -0.018976 -0.016167 -0.016148 0.393332 2 Cl -0.018976 16.866536 -0.016148 -0.016167 0.393332 3 Br -0.016167 -0.016148 6.848977 -0.014607 0.237708 4 Br -0.016148 -0.016167 -0.014607 6.848977 0.237708 5 Al 0.393332 0.393332 0.237708 0.237708 11.241239 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 Cl -0.002048 -0.000037 0.000175 0.000175 0.001659 2 Cl -0.000037 -0.002048 0.000175 0.000175 0.001659 3 Br 0.000175 0.000175 0.614828 -0.088272 -0.009891 4 Br 0.000175 0.000175 -0.088272 0.614828 -0.009891 5 Al 0.001659 0.001659 -0.009891 -0.009891 -0.017415 Mulliken charges and spin densities: 1 2 1 Cl -0.208578 -0.000076 2 Cl -0.208578 -0.000076 3 Br -0.039763 0.517015 4 Br -0.039763 0.517015 5 Al 0.496681 -0.033878 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Cl -0.208578 -0.000076 2 Cl -0.208578 -0.000076 3 Br -0.039763 0.517015 4 Br -0.039763 0.517015 5 Al 0.496681 -0.033878 Electronic spatial extent (au): = 1189.6244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4855 Tot= 1.4855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3517 YY= -64.3003 ZZ= -71.8451 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5194 YY= 5.5321 ZZ= -2.0127 XY= -0.0018 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -85.9338 XYY= 0.0000 XXY= 0.0000 XXZ= -31.6923 XZZ= 0.0000 YZZ= 0.0000 YYZ= -24.6411 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.8851 YYYY= -496.2563 ZZZZ= -886.2020 XXXY= -0.0714 XXXZ= 0.0000 YYYX= -0.0740 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -191.0164 XXZZ= -253.5316 YYZZ= -229.3761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0256 N-N= 2.678228717254D+02 E-N=-3.354345984994D+03 KE= 1.169197036639D+03 Symmetry A KE= 6.648497401773D+02 Symmetry B KE= 5.043472964614D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cl(35) -0.00107 -0.47054 -0.16790 -0.15695 2 Cl(35) -0.00107 -0.47054 -0.16790 -0.15695 3 Br(79) 0.00000 0.00150 0.00054 0.00050 4 Br(79) 0.00000 0.00150 0.00054 0.00050 5 Al(27) -0.01789 -20.85358 -7.44107 -6.95600 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003383 0.011478 -0.008095 2 Atom -0.003383 0.011478 -0.008095 3 Atom -0.062232 0.103054 -0.040823 4 Atom -0.062232 0.103054 -0.040823 5 Atom 0.002618 0.002379 -0.004998 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000004 0.004902 0.000005 2 Atom -0.000004 -0.004902 -0.000005 3 Atom 0.000002 0.000000 -0.058416 4 Atom 0.000002 0.000000 0.058416 5 Atom 0.000003 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -0.585 -0.209 -0.195 -0.5324 -0.0003 0.8465 1 Cl(35) Bbb -0.0003 -0.016 -0.006 -0.005 0.8465 0.0001 0.5324 Bcc 0.0115 0.601 0.214 0.200 -0.0002 1.0000 0.0002 Baa -0.0112 -0.585 -0.209 -0.195 0.5324 0.0003 0.8465 2 Cl(35) Bbb -0.0003 -0.016 -0.006 -0.005 0.8465 0.0001 -0.5324 Bcc 0.0115 0.601 0.214 0.200 -0.0002 1.0000 -0.0002 Baa -0.0622 -8.348 -2.979 -2.784 1.0000 -0.0001 -0.0003 3 Br(79) Bbb -0.0616 -8.257 -2.946 -2.754 0.0003 0.3344 0.9424 Bcc 0.1238 16.604 5.925 5.539 0.0000 0.9424 -0.3344 Baa -0.0622 -8.348 -2.979 -2.784 1.0000 -0.0001 0.0003 4 Br(79) Bbb -0.0616 -8.257 -2.946 -2.754 -0.0003 -0.3344 0.9424 Bcc 0.1238 16.604 5.925 5.539 0.0000 0.9424 0.3344 Baa -0.0050 -0.695 -0.248 -0.232 0.0000 0.0000 1.0000 5 Al(27) Bbb 0.0024 0.331 0.118 0.110 -0.0116 0.9999 0.0000 Bcc 0.0026 0.364 0.130 0.122 0.9999 0.0116 0.0000 --------------------------------------------------------------------------------- 1\1\GINC-CX1-29-19-2\FOpt\UB3LYP\Gen\Al1Br2Cl2(2)\SCAN-USER-1\17-Oct-2 013\0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\AlCl2Br Optimisation\\0,2\Cl,-2.8819603112,-0.6108668809,0.042094109\Cl,0.0822 848275,0.4308918274,1.8608987499\Br,0.2882405677,-2.6423043211,-0.3387 060313\Br,0.2940711385,0.0708390889,-1.9004080732\Al,-0.7911712724,-0. 5203912515,0.2060289041\\Version=ES64L-G09RevD.01\State=2-B\HF=-1189.3 462709\S2=0.752184\S2-1=0.\S2A=0.750002\RMSD=9.109e-09\RMSF=1.870e-04\ Dipole=0.3374289,-0.2386047,-0.4132679\Quadrupole=-2.2431678,2.6242096 ,-0.3810417,-0.2541405,-0.4630019,-2.5865783\PG=C02 [C2(Al1),X(Br2Cl2) ]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 3 minutes 54.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 15:12:00 2013.