Entering Link 1 = C:\G09W\l1.exe PID= 3364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2 part2\dissociation\alclbr 2.chk ------------------------------------------------------------- # opt b3lyp/gen geom=connectivity nosymm pseudo=cards gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- alclbr2 ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -0.85246 -0.77049 0. Cl -1.97246 1.16941 0. Br -2.04746 -2.84029 0. Br 1.53754 -0.77049 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.852459 -0.770492 0.000000 2 17 0 -1.972459 1.169405 0.000000 3 35 0 -2.047459 -2.840293 0.000000 4 35 0 1.537541 -0.770492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Br 2.390000 4.010399 0.000000 4 Br 2.390000 4.010399 4.139601 0.000000 Symmetry turned off by external request. Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 1.4626794 0.7473985 0.4946452 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 52 basis functions, 128 primitive gaussians, 54 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 130.1743899078 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2041844. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -729.145974092 A.U. after 12 cycles Convg = 0.8248D-08 -V/T = 2.0277 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54170 -56.17600 -9.47313 -7.23348 -7.22826 Alpha occ. eigenvalues -- -7.22756 -4.26128 -2.81716 -2.81286 -2.81232 Alpha occ. eigenvalues -- -0.82646 -0.78113 -0.77421 -0.45734 -0.39002 Alpha occ. eigenvalues -- -0.37986 -0.35321 -0.34244 -0.33061 -0.32779 Alpha occ. eigenvalues -- -0.32198 -0.31351 Alpha virt. eigenvalues -- -0.11502 -0.08293 0.02197 0.02347 0.07936 Alpha virt. eigenvalues -- 0.14571 0.14981 0.15410 0.34941 0.35943 Alpha virt. eigenvalues -- 0.37484 0.38462 0.40523 0.48165 0.49203 Alpha virt. eigenvalues -- 0.49991 0.52251 0.52434 0.54411 0.56591 Alpha virt. eigenvalues -- 0.57531 0.57735 0.64740 0.85541 0.85590 Alpha virt. eigenvalues -- 0.89746 0.90357 1.14955 18.83137 18.88047 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.292491 0.327569 0.367275 0.367280 2 Cl 0.327569 16.960379 -0.012914 -0.012915 3 Br 0.367275 -0.012914 6.851035 -0.013754 4 Br 0.367280 -0.012915 -0.013754 6.851013 Mulliken atomic charges: 1 1 Al 0.645385 2 Cl -0.262119 3 Br -0.191641 4 Br -0.191624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.645385 2 Cl -0.262119 3 Br -0.191641 4 Br -0.191624 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 891.4355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0722 Y= -0.1246 Z= 0.0000 Tot= 0.1440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2978 YY= -61.2559 ZZ= -53.0315 XY= 0.2871 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7694 YY= -2.7275 ZZ= 5.4969 XY= 0.2871 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 142.7310 YYY= 162.4601 ZZZ= 0.0000 XYY= 49.8792 XXY= 53.6183 XXZ= 0.0000 XZZ= 40.9764 YZZ= 48.1886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.3513 YYYY= -1041.7631 ZZZZ= -73.1317 XXXY= -156.7056 XXXZ= 0.0000 YYYX= -160.2396 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -352.6134 XXZZ= -185.1151 YYZZ= -184.6504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.1386 N-N= 1.301743899078D+02 E-N=-1.983847376649D+03 KE= 7.094588116899D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005444372 0.009417259 0.000000000 2 17 0.018699960 -0.032376999 0.000000000 3 35 0.012749805 0.022666083 0.000000000 4 35 -0.026005392 0.000293657 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032376999 RMS 0.015462212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037389284 RMS 0.019826486 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.17088 R2 0.00000 0.08882 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.08882 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.97892017D-02 EMin= 3.72915823D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.11313201 RMS(Int)= 0.00004913 Iteration 2 RMS(Cart)= 0.00009759 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03739 0.00000 -0.15034 -0.15034 4.08265 R2 4.51645 -0.02600 0.00000 -0.18356 -0.18356 4.33289 R3 4.51645 -0.02601 0.00000 -0.18356 -0.18356 4.33288 A1 2.09440 -0.00043 0.00000 -0.00122 -0.00122 2.09317 A2 2.09440 -0.00045 0.00000 -0.00128 -0.00128 2.09311 A3 2.09440 0.00088 0.00000 0.00250 0.00250 2.09690 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037389 0.000450 NO RMS Force 0.019826 0.000300 NO Maximum Displacement 0.178267 0.001800 NO RMS Displacement 0.113136 0.001200 NO Predicted change in Energy=-1.024630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.849653 -0.775382 0.000000 2 17 0 -1.929837 1.095640 0.000000 3 35 0 -1.998552 -2.759637 0.000000 4 35 0 1.443206 -0.772492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.160445 0.000000 3 Br 2.292866 3.855889 0.000000 4 Br 2.292862 3.855819 3.974223 0.000000 Symmetry turned off by external request. Stoichiometry AlBr2Cl Framework group CS[SG(AlBr2Cl)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 1.5813119 0.8108955 0.5360232 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 52 basis functions, 128 primitive gaussians, 54 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 135.3234433640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2041844. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -729.156563033 A.U. after 12 cycles Convg = 0.6189D-08 -V/T = 2.0275 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 993. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006765101 0.011683182 0.000000000 2 17 0.010148124 -0.017540661 0.000000000 3 35 0.002795555 0.005519651 0.000000000 4 35 -0.006178578 0.000337829 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017540661 RMS 0.007469344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020264720 RMS 0.008353700 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.06D-02 DEPred=-1.02D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13364 R2 -0.00806 0.10173 R3 -0.00806 0.01291 0.10173 A1 -0.00087 -0.00059 -0.00059 0.24999 A2 -0.00096 -0.00068 -0.00068 -0.00001 0.24999 A3 0.00184 0.00127 0.00127 0.00002 0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24996 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.10924 0.13897 0.25000 Eigenvalues --- 0.25002 RFO step: Lambda=-1.18603735D-03 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.41063. Iteration 1 RMS(Cart)= 0.05581273 RMS(Int)= 0.00002517 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08265 -0.02026 -0.06173 -0.07842 -0.14016 3.94249 R2 4.33289 -0.00618 -0.07537 0.03383 -0.04154 4.29135 R3 4.33288 -0.00618 -0.07538 0.03383 -0.04155 4.29133 A1 2.09317 -0.00047 -0.00050 -0.00200 -0.00251 2.09067 A2 2.09311 -0.00053 -0.00053 -0.00226 -0.00279 2.09033 A3 2.09690 0.00100 0.00103 0.00426 0.00529 2.10219 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.020265 0.000450 NO RMS Force 0.008354 0.000300 NO Maximum Displacement 0.104154 0.001800 NO RMS Displacement 0.055801 0.001200 NO Predicted change in Energy=-1.942531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.854943 -0.766367 0.000000 2 17 0 -1.897869 1.040524 0.000000 3 35 0 -1.997939 -2.728630 0.000000 4 35 0 1.415914 -0.757398 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086277 0.000000 3 Br 2.270884 3.770482 0.000000 4 Br 2.270874 3.770104 3.942099 0.000000 Symmetry turned off by external request. Stoichiometry AlBr2Cl Framework group C1[X(AlBr2Cl)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6693438 0.8241652 0.5517586 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 52 basis functions, 128 primitive gaussians, 54 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 138.4488934702 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= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2041844. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -729.158237476 A.U. after 11 cycles Convg = 0.3681D-08 -V/T = 2.0273 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1005. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000552596 -0.000936669 -0.000000001 2 17 -0.000652349 0.001111050 0.000000000 3 35 0.000035210 -0.000090570 0.000000000 4 35 0.000064543 -0.000083811 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111050 RMS 0.000488479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001288371 RMS 0.000499573 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-03 DEPred=-1.94D-03 R= 8.62D-01 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5634D-01 Trust test= 8.62D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15020 R2 0.00606 0.10929 R3 0.00608 0.02048 0.10931 A1 -0.00030 -0.00018 -0.00018 0.25001 A2 -0.00018 -0.00015 -0.00015 0.00001 0.25002 A3 0.00048 0.00033 0.00033 -0.00002 -0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25005 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.08882 0.12664 0.15333 0.25000 Eigenvalues --- 0.25008 RFO step: Lambda=-1.48096246D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.04619. Iteration 1 RMS(Cart)= 0.00295631 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94249 0.00129 0.00647 0.00117 0.00764 3.95014 R2 4.29135 0.00006 0.00192 -0.00214 -0.00022 4.29113 R3 4.29133 0.00006 0.00192 -0.00210 -0.00018 4.29115 A1 2.09067 0.00010 0.00012 0.00027 0.00038 2.09105 A2 2.09033 0.00013 0.00013 0.00040 0.00053 2.09085 A3 2.10219 -0.00023 -0.00024 -0.00066 -0.00091 2.10128 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.005588 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-5.611861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.854619 -0.766862 0.000000 2 17 0 -1.899657 1.043481 0.000000 3 35 0 -1.996707 -2.729517 0.000000 4 35 0 1.416146 -0.758973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.090322 0.000000 3 Br 2.270767 3.774247 0.000000 4 Br 2.270779 3.774042 3.940890 0.000000 Symmetry turned off by external request. Stoichiometry AlBr2Cl Framework group C1[X(AlBr2Cl)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6644019 0.8246710 0.5514439 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 52 basis functions, 128 primitive gaussians, 54 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 138.3103252465 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= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1003. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2041844. SCF Done: E(RB3LYP) = -729.158242338 A.U. after 7 cycles Convg = 0.8494D-08 -V/T = 2.0273 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1003. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000078133 0.000155962 0.000000005 2 17 0.000027156 -0.000056911 -0.000000002 3 35 -0.000006210 -0.000066351 -0.000000002 4 35 0.000057187 -0.000032700 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155962 RMS 0.000059990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087114 RMS 0.000056630 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.86D-06 DEPred=-5.61D-06 R= 8.66D-01 SS= 1.41D+00 RLast= 7.73D-03 DXNew= 8.4853D-01 2.3193D-02 Trust test= 8.66D-01 RLast= 7.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17886 R2 0.00374 0.10827 R3 0.00420 0.01944 0.10825 A1 -0.00409 -0.00037 -0.00036 0.24938 A2 -0.00642 -0.00043 -0.00043 -0.00091 0.24867 A3 0.01051 0.00080 0.00079 0.00153 0.00223 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24624 D1 0.00000 0.00373 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.08882 0.12709 0.17694 0.24682 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.18955918D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96349 0.03651 Iteration 1 RMS(Cart)= 0.00028551 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95014 -0.00006 -0.00028 -0.00006 -0.00034 3.94980 R2 4.29113 0.00006 0.00001 0.00048 0.00049 4.29162 R3 4.29115 0.00006 0.00001 0.00045 0.00046 4.29161 A1 2.09105 0.00003 -0.00001 0.00015 0.00013 2.09118 A2 2.09085 0.00005 -0.00002 0.00023 0.00021 2.09106 A3 2.10128 -0.00009 0.00003 -0.00038 -0.00035 2.10094 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-6.156238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0903 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.2708 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.2708 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.8084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7971 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.3946 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.854619 -0.766862 0.000000 2 17 0 -1.899657 1.043481 0.000000 3 35 0 -1.996707 -2.729517 0.000000 4 35 0 1.416146 -0.758973 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.090322 0.000000 3 Br 2.270767 3.774247 0.000000 4 Br 2.270779 3.774042 3.940890 0.000000 Symmetry turned off by external request. Stoichiometry AlBr2Cl Framework group C1[X(AlBr2Cl)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6644019 0.8246710 0.5514439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54057 -56.14827 -9.47452 -7.23410 -7.22980 Alpha occ. eigenvalues -- -7.22897 -4.24016 -2.79538 -2.79175 -2.79124 Alpha occ. eigenvalues -- -0.84016 -0.78725 -0.77780 -0.46257 -0.39687 Alpha occ. eigenvalues -- -0.38630 -0.36421 -0.34835 -0.33392 -0.33065 Alpha occ. eigenvalues -- -0.32319 -0.31186 Alpha virt. eigenvalues -- -0.07703 -0.06426 0.04404 0.04864 0.08529 Alpha virt. eigenvalues -- 0.14447 0.16034 0.17057 0.33756 0.36806 Alpha virt. eigenvalues -- 0.36977 0.38820 0.38826 0.46766 0.48203 Alpha virt. eigenvalues -- 0.49068 0.51732 0.55456 0.55509 0.57381 Alpha virt. eigenvalues -- 0.62103 0.62230 0.65916 0.85032 0.85253 Alpha virt. eigenvalues -- 0.92853 0.93874 1.23070 19.02610 19.06340 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.290967 0.378059 0.411829 0.411837 2 Cl 0.378059 16.852943 -0.019093 -0.019105 3 Br 0.411829 -0.019093 6.783660 -0.019145 4 Br 0.411837 -0.019105 -0.019145 6.783668 Mulliken atomic charges: 1 1 Al 0.507308 2 Cl -0.192803 3 Br -0.157251 4 Br -0.157255 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507308 2 Cl -0.192803 3 Br -0.157251 4 Br -0.157255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 824.9211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0492 Y= 0.0845 Z= 0.0000 Tot= 0.0978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8212 YY= -59.9439 ZZ= -52.5400 XY= -0.1134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3861 YY= -2.5089 ZZ= 4.8950 XY= -0.1134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.5824 YYY= 159.5060 ZZZ= 0.0000 XYY= 48.4627 XXY= 53.3210 XXZ= 0.0000 XZZ= 40.6778 YZZ= 47.6007 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -960.1466 YYYY= -953.2556 ZZZZ= -71.7301 XXXY= -157.0294 XXXZ= 0.0000 YYYX= -159.3018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -322.8346 XXZZ= -170.7281 YYZZ= -169.3157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.1631 N-N= 1.383103252465D+02 E-N=-2.000525831964D+03 KE= 7.097977793174D+02 1|1|UNPC-CHWS-126|FOpt|RB3LYP|Gen|Al1Br2Cl1|ABC08|16-Oct-2012|0||# opt b3lyp/gen geom=connectivity nosymm pseudo=cards gfinput||alclbr2||0,1 |Al,-0.8546185814,-0.7668617817,-0.0000000743|Cl,-1.8996568556,1.04348 14176,0.000000026|Br,-1.9967068943,-2.7295174868,0.0000000241|Br,1.416 1462713,-0.7589731191,0.0000000241||Version=EM64W-G09RevC.01|HF=-729.1 582423|RMSD=8.494e-009|RMSF=5.999e-005|Dipole=-0.019343,0.0332563,-0.0 000002|Quadrupole=-1.7740349,-1.8652998,3.6393347,-0.0843227,0.0000003 ,0.0000002|PG=C01 [X(Al1Br2Cl1)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 15:24:52 2012.