Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2112. 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. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Nov-2013 ****************************************** %chk=E:\3rdyearlab\SP3_BBr3_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 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; ---------- BBr3 opt 2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. Br -2.01983 0.02634 0. Br 1.03265 1.73613 0. Br 0.98669 -1.76259 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9982 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.986 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0158 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 5 0 0.000000 0.000029 0.000000 2 35 0 -2.019829 0.026343 0.000000 3 35 0 1.032650 1.736126 0.000000 4 35 0 0.986695 -1.762592 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498712 0.000000 4 Br 2.020000 3.498496 3.499020 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000168 0.000000 2 35 0 -0.826329 -1.843085 0.000000 3 35 0 -1.183189 1.637380 0.000000 4 35 0 2.009518 0.205681 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0464557 1.0460917 0.5231368 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 5 No pseudopotential on this center. 2 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 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 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 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 **** 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 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401663798 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.88D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4290352492 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78561 -0.78559 -0.50766 Alpha occ. eigenvalues -- -0.41594 -0.41593 -0.36876 -0.32501 -0.32499 Alpha occ. eigenvalues -- -0.32069 -0.32068 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04272 0.04275 0.38893 Alpha virt. eigenvalues -- 0.40107 0.40108 0.44561 0.44561 0.44584 Alpha virt. eigenvalues -- 0.47544 0.50609 0.50611 0.52007 0.54994 Alpha virt. eigenvalues -- 0.54999 0.58130 1.17120 1.17121 1.30431 Alpha virt. eigenvalues -- 1.31866 1.31872 18.70538 18.89418 18.89440 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935862 0.337163 0.337136 0.337136 2 Br 0.337163 6.794705 -0.057133 -0.057163 3 Br 0.337136 -0.057133 6.794649 -0.057092 4 Br 0.337136 -0.057163 -0.057092 6.794688 Mulliken charges: 1 1 B 0.052702 2 Br -0.017572 3 Br -0.017560 4 Br -0.017570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052702 2 Br -0.017572 3 Br -0.017560 4 Br -0.017570 Electronic spatial extent (au): = 421.0055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8993 YY= -51.8999 ZZ= -50.8886 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3367 YY= -0.3372 ZZ= 0.6740 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7125 YYY= -1.4920 ZZZ= 0.0000 XYY= -4.7124 XXY= 1.4896 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5576 YYYY= -592.5108 ZZZZ= -70.6344 XXXY= 0.0318 XXXZ= 0.0000 YYYX= 0.0398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5131 XXZZ= -115.6142 YYZZ= -115.6047 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0146 N-N= 4.974016637979D+01 E-N=-2.336481164749D+02 KE= 3.734013181330D+01 Symmetry A' KE= 3.348466713727D+01 Symmetry A" KE= 3.855464676036D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000029851 0.000002857 0.000000000 2 35 0.028354907 -0.000372001 0.000000000 3 35 -0.014492613 -0.024386845 0.000000000 4 35 -0.013832443 0.024755989 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028354907 RMS 0.014180649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028368185 RMS 0.018566832 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 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.60294040D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.11338938 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02836 0.00000 -0.17318 -0.17318 3.64407 R2 3.81725 -0.02837 0.00000 -0.17325 -0.17325 3.64400 R3 3.81725 -0.02836 0.00000 -0.17319 -0.17319 3.64406 A1 2.09436 0.00002 0.00000 0.00006 0.00006 2.09442 A2 2.09415 0.00003 0.00000 0.00009 0.00009 2.09424 A3 2.09467 -0.00004 0.00000 -0.00015 -0.00015 2.09452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028368 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.173049 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-8.683920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000062 0.000028 0.000000 2 35 0 -1.928255 0.025166 0.000000 3 35 0 0.985835 1.657263 0.000000 4 35 0 0.941998 -1.682550 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928357 0.000000 3 Br 1.928322 3.340010 0.000000 4 Br 1.928353 3.339857 3.340101 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000099 0.000000 2 35 0 -1.286098 -1.436742 0.000000 3 35 0 -0.601227 1.832297 0.000000 4 35 0 1.887324 -0.395570 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1481962 1.1480004 0.5740491 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 52.1043674176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.22D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "E:\3rdyearlab\SP3_BBr3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988116 0.000000 0.000000 0.153711 Ang= 17.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364150953 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.7149 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000019320 -0.000028723 0.000000000 2 35 -0.002291519 0.000027569 0.000000000 3 35 0.001170454 0.001984822 0.000000000 4 35 0.001140385 -0.001983668 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002291519 RMS 0.001147385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304214 RMS 0.001502250 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= -7.38D-03 DEPred=-8.68D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14866 R2 0.01417 0.14871 R3 0.01414 0.01417 0.14864 A1 -0.00002 -0.00002 -0.00002 0.25000 A2 0.00005 0.00005 0.00005 0.00000 0.25000 A3 -0.00003 -0.00003 -0.00003 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.17699 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06125. Iteration 1 RMS(Cart)= 0.00694559 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64407 0.00229 0.01061 -0.00002 0.01059 3.65465 R2 3.64400 0.00230 0.01061 0.00006 0.01067 3.65467 R3 3.64406 0.00229 0.01061 -0.00004 0.01056 3.65462 A1 2.09442 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A2 2.09424 0.00003 -0.00001 0.00011 0.00011 2.09435 A3 2.09452 -0.00002 0.00001 -0.00009 -0.00008 2.09444 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.010658 0.001800 NO RMS Displacement 0.006946 0.001200 NO Predicted change in Energy=-4.315262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000100 -0.000018 0.000000 2 35 0 -1.933895 0.025282 0.000000 3 35 0 0.988714 1.662055 0.000000 4 35 0 0.944798 -1.687413 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933960 0.000000 3 Br 1.933970 3.349727 0.000000 4 Br 1.933943 3.349656 3.349756 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000027 0.000000 2 35 0 -0.529891 -1.859924 0.000000 3 35 0 -1.345825 1.388910 0.000000 4 35 0 1.875716 0.471010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414829 1.1414020 0.5707212 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9531161614 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "E:\3rdyearlab\SP3_BBr3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974503 0.000000 0.000000 -0.224372 Ang= -25.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -64.4364465112 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.7156 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000010323 0.000014046 0.000000000 2 35 -0.000005134 0.000011589 0.000000000 3 35 -0.000005330 -0.000023782 0.000000000 4 35 0.000000141 -0.000001853 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023782 RMS 0.000009407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023164 RMS 0.000010890 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= -3.14D-05 DEPred=-4.32D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5128D-02 Trust test= 7.28D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16126 R2 0.02766 0.16312 R3 0.02685 0.02777 0.16147 A1 0.00013 0.00013 0.00013 0.25000 A2 -0.00037 -0.00037 -0.00037 0.00000 0.24999 A3 0.00024 0.00024 0.00024 0.00000 0.00001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24999 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21680 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00378. Iteration 1 RMS(Cart)= 0.00008391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65465 0.00001 -0.00004 0.00008 0.00004 3.65469 R2 3.65467 -0.00002 -0.00004 -0.00013 -0.00017 3.65450 R3 3.65462 0.00000 -0.00004 0.00005 0.00001 3.65464 A1 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A2 2.09435 0.00001 0.00000 0.00005 0.00005 2.09440 A3 2.09444 -0.00001 0.00000 -0.00003 -0.00003 2.09441 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.424079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9339 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9973 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0027 -DE/DX = 0.0 ! ! 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 5 0 -0.000100 -0.000018 0.000000 2 35 0 -1.933895 0.025282 0.000000 3 35 0 0.988714 1.662055 0.000000 4 35 0 0.944798 -1.687413 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933960 0.000000 3 Br 1.933970 3.349727 0.000000 4 Br 1.933943 3.349656 3.349756 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000027 0.000000 2 35 0 -0.529891 -1.859924 0.000000 3 35 0 -1.345825 1.388910 0.000000 4 35 0 1.875716 0.471010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414829 1.1414020 0.5707212 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40499 0.40501 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50986 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58324 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35897 18.82987 19.13254 19.13257 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922228 0.360644 0.360662 0.360661 2 Br 0.360644 6.790184 -0.076105 -0.076116 3 Br 0.360662 -0.076105 6.790151 -0.076100 4 Br 0.360661 -0.076116 -0.076100 6.790145 Mulliken charges: 1 1 B -0.004195 2 Br 0.001393 3 Br 0.001392 4 Br 0.001410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004195 2 Br 0.001393 3 Br 0.001392 4 Br 0.001410 Electronic spatial extent (au): = 394.7543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6436 YY= -51.6439 ZZ= -50.4074 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4120 YY= -0.4122 ZZ= 0.8242 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0243 YYY= -2.7505 ZZZ= 0.0000 XYY= -3.0237 XXY= 2.7507 XXZ= 0.0000 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2414 YYYY= -549.2355 ZZZZ= -69.5394 XXXY= 0.0078 XXXZ= 0.0000 YYYX= 0.0082 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0798 XXZZ= -107.0250 YYZZ= -107.0236 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0030 N-N= 5.195311616136D+01 E-N=-2.382195057039D+02 KE= 3.755902091563D+01 Symmetry A' KE= 3.368797687857D+01 Symmetry A" KE= 3.871044037060D+00 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|Gen|B1Br3|SJP211|12-Nov-201 3|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||BBr3 opt 2 ||0,1|B,-0.0001004422,-0.0000177848,0.|Br,-1.9338950661,0.0252822369,0 .|Br,0.988713948,1.6620553647,0.|Br,0.9447978103,-1.6874131568,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-64.4364465|RMSD=2.368e-009|RMSF=9 .407e-006|Dipole=0.0000681,-0.0000145,0.|Quadrupole=-0.3064613,-0.3063 091,0.6127704,-0.0000884,0.,0.|PG=CS [SG(B1Br3)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 12 12:27:36 2013.