Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401913/Gau-4274.inp" -scrdir="/scratch/webmo-13362/401913/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4275. 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: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; -------- C6H5MgBr -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 Mg 5 B7 4 A6 3 D5 0 Br 8 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 2.13 B8 2.5 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 156.53718 A8 120. A9 120. A10 120. A11 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,12) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,11) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,10) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 2.13 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 2.5 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 L(5,8,9,7,-1) 180.0 estimate D2E/DX2 ! ! A20 L(5,8,9,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(13,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(13,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(12,2,3,11) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 12 0 4.311940 0.000000 -1.065000 9 35 0 6.477004 0.000000 -2.315000 10 1 0 3.411274 0.000000 1.969500 11 1 0 1.233653 0.000000 3.226750 12 1 0 -0.943968 0.000000 1.969500 13 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 Mg 4.441515 4.979000 4.441515 3.098433 2.130000 9 Br 6.878285 7.479000 6.878285 5.482840 4.630000 10 H 3.939000 3.454536 2.184034 1.090000 2.184034 11 H 3.454536 2.184034 1.090000 2.184034 3.454536 12 H 2.184034 1.090000 2.184034 3.454536 3.939000 13 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 Mg 3.098433 3.165342 0.000000 9 Br 5.482840 5.268362 2.500000 0.000000 10 H 3.454536 4.355242 3.165342 5.268362 0.000000 11 H 3.939000 5.029000 5.281569 7.629136 2.514500 12 H 3.454536 4.355242 6.069000 8.569000 4.355242 13 H 2.184034 2.514500 5.281569 7.629136 5.029000 11 12 13 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -3.576420 2 6 0 0.000000 0.000000 -4.288670 3 6 0 0.000000 -1.233653 -3.576420 4 6 0 0.000000 -1.233653 -2.151920 5 6 0 0.000000 0.000000 -1.439670 6 6 0 0.000000 1.233653 -2.151920 7 1 0 0.000000 2.177621 -1.606920 8 12 0 0.000000 0.000000 0.690330 9 35 0 0.000000 0.000000 3.190330 10 1 0 0.000000 -2.177621 -1.606920 11 1 0 0.000000 -2.177621 -4.121420 12 1 0 0.000000 0.000000 -5.378670 13 1 0 0.000000 2.177621 -4.121420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 0.3290976 0.3104639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 479.9008524437 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. NBasis= 280 RedAO= T EigKep= 4.75D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 ExpMin= 1.46D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) Virtual (A2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -3006.02054881 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.77798 -62.43269 -56.25074 -56.24942 -56.24940 Alpha occ. eigenvalues -- -46.84166 -10.19024 -10.18960 -10.18954 -10.18908 Alpha occ. eigenvalues -- -10.18903 -10.17424 -8.65113 -6.47692 -6.47233 Alpha occ. eigenvalues -- -6.47228 -3.14338 -2.58811 -2.58679 -2.58673 Alpha occ. eigenvalues -- -2.58306 -2.58306 -1.89152 -1.89094 -1.88354 Alpha occ. eigenvalues -- -0.84523 -0.74714 -0.73740 -0.72857 -0.60810 Alpha occ. eigenvalues -- -0.59343 -0.51704 -0.46071 -0.44702 -0.42912 Alpha occ. eigenvalues -- -0.39746 -0.36598 -0.35417 -0.32633 -0.27892 Alpha occ. eigenvalues -- -0.27874 -0.27061 -0.26013 -0.25881 Alpha virt. eigenvalues -- -0.06765 -0.04351 -0.03025 -0.02987 -0.00759 Alpha virt. eigenvalues -- -0.00293 0.01344 0.01518 0.02537 0.02890 Alpha virt. eigenvalues -- 0.03636 0.03864 0.05577 0.06177 0.06215 Alpha virt. eigenvalues -- 0.07457 0.07739 0.07804 0.08823 0.09184 Alpha virt. eigenvalues -- 0.09434 0.10431 0.11067 0.11147 0.11604 Alpha virt. eigenvalues -- 0.11728 0.12451 0.12940 0.14034 0.15098 Alpha virt. eigenvalues -- 0.16174 0.16336 0.16368 0.17016 0.17373 Alpha virt. eigenvalues -- 0.17872 0.18805 0.19544 0.19772 0.19931 Alpha virt. eigenvalues -- 0.20897 0.21635 0.22261 0.22377 0.22969 Alpha virt. eigenvalues -- 0.24229 0.24266 0.25439 0.26743 0.26756 Alpha virt. eigenvalues -- 0.27441 0.30385 0.30684 0.30707 0.31966 Alpha virt. eigenvalues -- 0.35758 0.35921 0.37254 0.40031 0.41611 Alpha virt. eigenvalues -- 0.43437 0.43641 0.45333 0.46694 0.47298 Alpha virt. eigenvalues -- 0.47522 0.50493 0.50734 0.50757 0.51980 Alpha virt. eigenvalues -- 0.53163 0.53334 0.53643 0.55412 0.57819 Alpha virt. eigenvalues -- 0.59886 0.60071 0.60750 0.61061 0.61592 Alpha virt. eigenvalues -- 0.63703 0.63751 0.63861 0.65262 0.66862 Alpha virt. eigenvalues -- 0.68641 0.69649 0.71124 0.72473 0.73227 Alpha virt. eigenvalues -- 0.73328 0.74407 0.75150 0.76681 0.76698 Alpha virt. eigenvalues -- 0.77820 0.78734 0.79499 0.79620 0.80042 Alpha virt. eigenvalues -- 0.81845 0.82264 0.83113 0.85691 0.88769 Alpha virt. eigenvalues -- 0.92453 0.96811 0.97318 0.99525 1.01709 Alpha virt. eigenvalues -- 1.10815 1.11405 1.13172 1.13253 1.20647 Alpha virt. eigenvalues -- 1.20975 1.21790 1.23617 1.29083 1.29885 Alpha virt. eigenvalues -- 1.30684 1.31041 1.32352 1.33781 1.34033 Alpha virt. eigenvalues -- 1.48956 1.50358 1.51227 1.52784 1.54218 Alpha virt. eigenvalues -- 1.55950 1.56299 1.65343 1.66225 1.69651 Alpha virt. eigenvalues -- 1.75619 1.84131 1.84870 1.86106 1.88817 Alpha virt. eigenvalues -- 1.92633 1.94236 1.96259 2.04024 2.04295 Alpha virt. eigenvalues -- 2.06116 2.06309 2.11941 2.14111 2.20681 Alpha virt. eigenvalues -- 2.29213 2.30631 2.40394 2.50606 2.60801 Alpha virt. eigenvalues -- 2.62120 2.62525 2.68616 2.73481 2.74645 Alpha virt. eigenvalues -- 2.74924 2.81165 2.81867 2.82020 2.82659 Alpha virt. eigenvalues -- 2.83352 2.89814 2.97015 3.07116 3.07511 Alpha virt. eigenvalues -- 3.10614 3.11892 3.16024 3.19782 3.20086 Alpha virt. eigenvalues -- 3.21749 3.29745 3.30860 3.31242 3.31962 Alpha virt. eigenvalues -- 3.32200 3.35337 3.39008 3.40561 3.46505 Alpha virt. eigenvalues -- 3.47657 3.51104 3.54179 3.55264 3.55596 Alpha virt. eigenvalues -- 3.56322 3.56644 3.61056 3.63485 3.69093 Alpha virt. eigenvalues -- 3.72733 3.73775 3.76265 3.78954 3.83841 Alpha virt. eigenvalues -- 3.83934 3.88524 3.92480 3.93974 3.96202 Alpha virt. eigenvalues -- 3.99097 4.38384 4.45113 4.54862 4.69710 Alpha virt. eigenvalues -- 4.74764 5.13427 5.74858 5.85759 6.09256 Alpha virt. eigenvalues -- 6.21712 6.22150 6.29174 6.31427 6.32828 Alpha virt. eigenvalues -- 6.83892 7.59548 7.60051 7.68232 23.62934 Alpha virt. eigenvalues -- 23.89936 23.91249 23.97375 24.01365 24.01782 Alpha virt. eigenvalues -- 48.05647 103.22288 289.80912 289.81399 289.89336 Alpha virt. eigenvalues -- 1020.87357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266131 0.402974 0.160724 -0.173789 0.069442 0.168011 2 C 0.402974 5.174098 0.402974 0.044174 -0.410653 0.044174 3 C 0.160724 0.402974 5.266131 0.168011 0.069442 -0.173789 4 C -0.173789 0.044174 0.168011 5.585324 0.212584 -0.146906 5 C 0.069442 -0.410653 0.069442 0.212584 6.168150 0.212584 6 C 0.168011 0.044174 -0.173789 -0.146906 0.212584 5.585324 7 H -0.092376 0.019829 -0.011828 -0.004502 -0.104671 0.502581 8 Mg 0.019747 0.104023 0.019747 0.169044 -0.725584 0.169044 9 Br 0.002572 0.003865 0.002572 0.022442 -0.178217 0.022442 10 H -0.011828 0.019829 -0.092376 0.502581 -0.104671 -0.004502 11 H 0.018598 -0.067934 0.402938 -0.054688 0.033959 -0.002981 12 H -0.066802 0.428265 -0.066802 0.024339 -0.008694 0.024339 13 H 0.402938 -0.067934 0.018598 -0.002981 0.033959 -0.054688 7 8 9 10 11 12 1 C -0.092376 0.019747 0.002572 -0.011828 0.018598 -0.066802 2 C 0.019829 0.104023 0.003865 0.019829 -0.067934 0.428265 3 C -0.011828 0.019747 0.002572 -0.092376 0.402938 -0.066802 4 C -0.004502 0.169044 0.022442 0.502581 -0.054688 0.024339 5 C -0.104671 -0.725584 -0.178217 -0.104671 0.033959 -0.008694 6 C 0.502581 0.169044 0.022442 -0.004502 -0.002981 0.024339 7 H 0.614042 -0.002306 -0.000316 -0.000159 0.000121 -0.000455 8 Mg -0.002306 11.313252 0.396675 -0.002306 -0.000642 -0.000657 9 Br -0.000316 0.396675 35.318303 -0.000316 -0.000008 -0.000010 10 H -0.000159 -0.002306 -0.000316 0.614042 -0.003753 -0.000455 11 H 0.000121 -0.000642 -0.000008 -0.003753 0.589942 -0.005098 12 H -0.000455 -0.000657 -0.000010 -0.000455 -0.005098 0.585811 13 H -0.003753 -0.000642 -0.000008 0.000121 -0.000332 -0.005098 13 1 C 0.402938 2 C -0.067934 3 C 0.018598 4 C -0.002981 5 C 0.033959 6 C -0.054688 7 H -0.003753 8 Mg -0.000642 9 Br -0.000008 10 H 0.000121 11 H -0.000332 12 H -0.005098 13 H 0.589942 Mulliken charges: 1 1 C -0.166342 2 C -0.097686 3 C -0.166342 4 C -0.345632 5 C 0.732369 6 C -0.345632 7 H 0.083791 8 Mg 0.540604 9 Br -0.589996 10 H 0.083791 11 H 0.089879 12 H 0.091317 13 H 0.089879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076463 2 C -0.006369 3 C -0.076463 4 C -0.261841 5 C 0.732369 6 C -0.261841 8 Mg 0.540604 9 Br -0.589996 Electronic spatial extent (au): = 3070.0084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8624 Tot= 2.8624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4309 YY= -59.1705 ZZ= -76.6851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3312 YY= 8.5917 ZZ= -8.9229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 24.9457 XYY= 0.0000 XXY= 0.0000 XXZ= 47.8156 XZZ= 0.0000 YZZ= 0.0000 YYZ= 24.3992 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1964 YYYY= -330.4831 ZZZZ= -3227.0712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.3489 XXZZ= -624.3876 YYZZ= -584.4932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.799008524437D+02 E-N=-8.130621757758D+03 KE= 3.001105042554D+03 Symmetry A1 KE= 2.176886672262D+03 Symmetry A2 KE= 4.522715914637D+01 Symmetry B1 KE= 3.524974662821D+02 Symmetry B2 KE= 4.264937448636D+02 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 6 0.017848122 0.000000000 0.010229450 2 6 0.020999284 0.000000000 -0.012123942 3 6 0.000065097 0.000000000 -0.020571652 4 6 -0.028018131 0.000000000 -0.009552706 5 6 0.004899027 0.000000000 -0.002828454 6 6 -0.005736179 0.000000000 0.029040767 7 1 -0.002788526 0.000000000 0.003865912 8 12 0.009356170 0.000000000 -0.005401787 9 35 -0.018602115 0.000000000 0.010739936 10 1 -0.004742241 0.000000000 0.000481978 11 1 -0.000634605 0.000000000 -0.004049771 12 1 0.004164197 0.000000000 -0.002404200 13 1 0.003189902 0.000000000 0.002574470 ------------------------------------------------------------------- Cartesian Forces: Max 0.029040767 RMS 0.009998931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029399912 RMS 0.009162430 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.00241 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.07106 0.11056 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-1.64300095D-02 EMin= 2.41078119D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.04918343 RMS(Int)= 0.00544744 Iteration 2 RMS(Cart)= 0.00534339 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000948 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02940 0.00000 -0.06709 -0.06710 2.62481 R2 2.69191 -0.02635 0.00000 -0.05957 -0.05957 2.63235 R3 2.05980 -0.00405 0.00000 -0.01091 -0.01091 2.04889 R4 2.69191 -0.02940 0.00000 -0.06709 -0.06710 2.62481 R5 2.05980 -0.00481 0.00000 -0.01295 -0.01295 2.04685 R6 2.69191 -0.02635 0.00000 -0.05957 -0.05957 2.63235 R7 2.05980 -0.00405 0.00000 -0.01091 -0.01091 2.04889 R8 2.69191 -0.01882 0.00000 -0.04194 -0.04192 2.64999 R9 2.05980 -0.00387 0.00000 -0.01041 -0.01041 2.04939 R10 2.69191 -0.01882 0.00000 -0.04194 -0.04192 2.64999 R11 4.02512 -0.01068 0.00000 -0.08256 -0.08256 3.94256 R12 2.05980 -0.00387 0.00000 -0.01041 -0.01041 2.04939 R13 4.72432 -0.02148 0.00000 -0.24109 -0.24109 4.48322 A1 2.09440 0.00032 0.00000 -0.00070 -0.00071 2.09368 A2 2.09440 -0.00081 0.00000 -0.00329 -0.00328 2.09111 A3 2.09440 0.00049 0.00000 0.00399 0.00399 2.09839 A4 2.09440 0.00040 0.00000 -0.00154 -0.00157 2.09283 A5 2.09440 -0.00020 0.00000 0.00077 0.00078 2.09518 A6 2.09440 -0.00020 0.00000 0.00077 0.00078 2.09518 A7 2.09440 0.00032 0.00000 -0.00070 -0.00071 2.09368 A8 2.09440 -0.00081 0.00000 -0.00329 -0.00328 2.09111 A9 2.09440 0.00049 0.00000 0.00399 0.00399 2.09839 A10 2.09440 0.00506 0.00000 0.02135 0.02137 2.11576 A11 2.09440 -0.00540 0.00000 -0.02666 -0.02667 2.06773 A12 2.09440 0.00034 0.00000 0.00531 0.00530 2.09970 A13 2.09440 -0.01115 0.00000 -0.03977 -0.03974 2.05465 A14 2.09440 0.00558 0.00000 0.01989 0.01987 2.11427 A15 2.09440 0.00558 0.00000 0.01989 0.01987 2.11427 A16 2.09440 0.00506 0.00000 0.02135 0.02137 2.11576 A17 2.09440 -0.00540 0.00000 -0.02666 -0.02667 2.06773 A18 2.09440 0.00034 0.00000 0.00531 0.00530 2.09970 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029400 0.000450 NO RMS Force 0.009162 0.000300 NO Maximum Displacement 0.259343 0.001800 NO RMS Displacement 0.053265 0.001200 NO Predicted change in Energy=-8.951599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042861 0.000000 0.011394 2 6 0 0.041771 0.000000 1.400384 3 6 0 1.245216 0.000000 2.093934 4 6 0 2.450528 0.000000 1.395640 5 6 0 2.478391 0.000000 -0.006399 6 6 0 1.250257 0.000000 -0.683289 7 1 0 1.222962 0.000000 -1.767435 8 12 0 4.285190 0.000000 -1.049556 9 35 0 6.339765 0.000000 -2.235765 10 1 0 3.375778 0.000000 1.961352 11 1 0 1.242509 0.000000 3.178158 12 1 0 -0.896261 0.000000 1.941957 13 1 0 -0.897458 0.000000 -0.528374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388990 0.000000 3 C 2.404711 1.388990 0.000000 4 C 2.777228 2.408762 1.392979 0.000000 5 C 2.435595 2.813566 2.435595 1.402317 0.000000 6 C 1.392979 2.408762 2.777228 2.400541 1.402317 7 H 2.134683 3.380871 3.861434 3.392929 2.162718 8 Mg 4.372982 4.899879 4.372982 3.056954 2.086313 9 Br 6.685860 7.272298 6.685860 5.321022 4.458732 10 H 3.861434 3.380871 2.134683 1.084489 2.162718 11 H 3.386378 2.145287 1.084227 2.153295 3.415964 12 H 2.146864 1.083146 2.146864 3.391085 3.896712 13 H 1.084227 2.145287 3.386378 3.861456 3.415964 6 7 8 9 10 6 C 0.000000 7 H 1.084489 0.000000 8 Mg 3.056954 3.145250 0.000000 9 Br 5.321022 5.138192 2.372419 0.000000 10 H 3.392929 4.305633 3.145250 5.138192 0.000000 11 H 3.861456 4.945632 5.208788 7.435899 2.455902 12 H 3.391085 4.272083 5.983025 8.355444 4.272083 13 H 2.153295 2.455902 5.208788 7.435899 4.945632 11 12 13 11 H 0.000000 12 H 2.470330 0.000000 13 H 4.279934 2.470330 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.202355 -3.486938 2 6 0 0.000000 0.000000 -4.182377 3 6 0 0.000000 -1.202355 -3.486938 4 6 0 0.000000 -1.200271 -2.093960 5 6 0 0.000000 0.000000 -1.368811 6 6 0 0.000000 1.200271 -2.093960 7 1 0 0.000000 2.152816 -1.575526 8 12 0 0.000000 0.000000 0.717502 9 35 0 0.000000 0.000000 3.089921 10 1 0 0.000000 -2.152816 -1.575526 11 1 0 0.000000 -2.139967 -4.031394 12 1 0 0.000000 0.000000 -5.265523 13 1 0 0.000000 2.139967 -4.031394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7531584 0.3484752 0.3285731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 493.4450603395 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. NBasis= 280 RedAO= T EigKep= 3.63D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/401913/Gau-4275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.46D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -3006.02941859 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0014 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 6 -0.000607833 0.000000000 -0.002095678 2 6 -0.001381794 0.000000000 0.000797779 3 6 0.001510994 0.000000000 0.001574237 4 6 -0.003685288 0.000000000 -0.000416653 5 6 0.008461231 0.000000000 -0.004885094 6 6 -0.001481812 0.000000000 0.003399880 7 1 -0.001002627 0.000000000 -0.001218782 8 12 0.001019477 0.000000000 -0.000588595 9 35 -0.003078893 0.000000000 0.001777600 10 1 0.000554183 0.000000000 0.001477691 11 1 0.000301854 0.000000000 0.000295753 12 1 -0.000504289 0.000000000 0.000291152 13 1 -0.000105202 0.000000000 -0.000409289 ------------------------------------------------------------------- Cartesian Forces: Max 0.008461231 RMS 0.001991892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003555199 RMS 0.001158425 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.87D-03 DEPred=-8.95D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00241 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.07135 0.10917 0.15897 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21996 0.22000 Eigenvalues --- 0.22655 0.25000 0.34798 0.34813 0.34813 Eigenvalues --- 0.34813 0.34953 0.38209 0.38403 0.41672 Eigenvalues --- 0.41790 0.41790 0.46559 RFO step: Lambda=-3.88182937D-04 EMin= 2.41078119D-03 Quartic linear search produced a step of 0.05438. Iteration 1 RMS(Cart)= 0.00784417 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62481 0.00151 -0.00365 0.00680 0.00314 2.62795 R2 2.63235 0.00046 -0.00324 0.00378 0.00054 2.63289 R3 2.04889 0.00029 -0.00059 0.00139 0.00079 2.04968 R4 2.62481 0.00151 -0.00365 0.00680 0.00314 2.62795 R5 2.04685 0.00058 -0.00070 0.00235 0.00164 2.04849 R6 2.63235 0.00046 -0.00324 0.00378 0.00054 2.63289 R7 2.04889 0.00029 -0.00059 0.00139 0.00079 2.04968 R8 2.64999 0.00257 -0.00228 0.00828 0.00601 2.65601 R9 2.04939 0.00124 -0.00057 0.00423 0.00367 2.05305 R10 2.64999 0.00257 -0.00228 0.00828 0.00601 2.65601 R11 3.94256 -0.00238 -0.00449 -0.01775 -0.02224 3.92032 R12 2.04939 0.00124 -0.00057 0.00423 0.00367 2.05305 R13 4.48322 -0.00356 -0.01311 -0.03569 -0.04880 4.43442 A1 2.09368 0.00006 -0.00004 0.00007 0.00002 2.09370 A2 2.09111 0.00028 -0.00018 0.00220 0.00202 2.09313 A3 2.09839 -0.00034 0.00022 -0.00226 -0.00204 2.09635 A4 2.09283 -0.00083 -0.00009 -0.00404 -0.00414 2.08869 A5 2.09518 0.00041 0.00004 0.00202 0.00207 2.09725 A6 2.09518 0.00041 0.00004 0.00202 0.00207 2.09725 A7 2.09368 0.00006 -0.00004 0.00007 0.00002 2.09370 A8 2.09111 0.00028 -0.00018 0.00220 0.00202 2.09313 A9 2.09839 -0.00034 0.00022 -0.00226 -0.00204 2.09635 A10 2.11576 0.00209 0.00116 0.00852 0.00969 2.12545 A11 2.06773 -0.00204 -0.00145 -0.00996 -0.01142 2.05631 A12 2.09970 -0.00005 0.00029 0.00144 0.00173 2.10142 A13 2.05465 -0.00346 -0.00216 -0.01313 -0.01528 2.03938 A14 2.11427 0.00173 0.00108 0.00657 0.00764 2.12190 A15 2.11427 0.00173 0.00108 0.00657 0.00764 2.12190 A16 2.11576 0.00209 0.00116 0.00852 0.00969 2.12545 A17 2.06773 -0.00204 -0.00145 -0.00996 -0.01142 2.05631 A18 2.09970 -0.00005 0.00029 0.00144 0.00173 2.10142 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003555 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.039437 0.001800 NO RMS Displacement 0.007846 0.001200 NO Predicted change in Energy=-2.357690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044949 0.000000 0.010194 2 6 0 0.040979 0.000000 1.400841 3 6 0 1.247299 0.000000 2.092726 4 6 0 2.451422 0.000000 1.391818 5 6 0 2.490081 0.000000 -0.013149 6 6 0 1.254014 0.000000 -0.682153 7 1 0 1.216498 0.000000 -1.767934 8 12 0 4.286687 0.000000 -1.050420 9 35 0 6.318896 0.000000 -2.223716 10 1 0 3.372979 0.000000 1.967199 11 1 0 1.249028 0.000000 3.177371 12 1 0 -0.897806 0.000000 1.942848 13 1 0 -0.893517 0.000000 -0.533626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390653 0.000000 3 C 2.404701 1.390653 0.000000 4 C 2.774888 2.410461 1.393264 0.000000 5 C 2.445243 2.827979 2.445243 1.405499 0.000000 6 C 1.393264 2.410461 2.774888 2.394816 1.405499 7 H 2.129382 3.379791 3.860784 3.392503 2.168245 8 Mg 4.372327 4.902521 4.372327 3.054950 2.074542 9 Br 6.659788 7.249115 6.659788 5.294284 4.421135 10 H 3.860784 3.379791 2.129382 1.086429 2.168245 11 H 3.388336 2.148359 1.084646 2.152661 3.423394 12 H 2.150335 1.084015 2.150335 3.394255 3.911994 13 H 1.084646 2.148359 3.388336 3.859528 3.423394 6 7 8 9 10 6 C 0.000000 7 H 1.086429 0.000000 8 Mg 3.054950 3.152916 0.000000 9 Br 5.294284 5.122714 2.346593 0.000000 10 H 3.392503 4.312960 3.152916 5.122714 0.000000 11 H 3.859528 4.945413 5.205918 7.407787 2.444521 12 H 3.394255 4.270854 5.986536 8.333130 4.270854 13 H 2.152661 2.444521 5.205918 7.407787 4.945413 11 12 13 11 H 0.000000 12 H 2.476478 0.000000 13 H 4.285091 2.476478 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.202351 -3.476729 2 6 0 0.000000 0.000000 -4.175491 3 6 0 0.000000 -1.202351 -3.476729 4 6 0 0.000000 -1.197408 -2.083474 5 6 0 0.000000 0.000000 -1.347511 6 6 0 0.000000 1.197408 -2.083474 7 1 0 0.000000 2.156480 -1.573073 8 12 0 0.000000 0.000000 0.727031 9 35 0 0.000000 0.000000 3.073624 10 1 0 0.000000 -2.156480 -1.573073 11 1 0 0.000000 -2.142545 -4.017554 12 1 0 0.000000 0.000000 -5.259506 13 1 0 0.000000 2.142545 -4.017554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7604325 0.3513714 0.3311708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 495.0264548059 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. NBasis= 280 RedAO= T EigKep= 3.59D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/401913/Gau-4275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.46D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -3006.02964760 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0014 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 6 0.000026046 0.000000000 -0.000254225 2 6 -0.000364599 0.000000000 0.000210502 3 6 0.000233189 0.000000000 0.000104556 4 6 -0.001247910 0.000000000 -0.000131146 5 6 0.001755011 0.000000000 -0.001013256 6 6 -0.000510379 0.000000000 0.001146294 7 1 -0.000158653 0.000000000 -0.000225280 8 12 -0.001246181 0.000000000 0.000719483 9 35 0.001018640 0.000000000 -0.000588112 10 1 0.000115772 0.000000000 0.000250038 11 1 0.000185156 0.000000000 -0.000073358 12 1 0.000037800 0.000000000 -0.000021824 13 1 0.000156108 0.000000000 -0.000123671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755011 RMS 0.000537104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176224 RMS 0.000292216 Search for a local minimum. Step number 3 out of a maximum of 67 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= -2.29D-04 DEPred=-2.36D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 8.4853D-01 1.8606D-01 Trust test= 9.71D-01 RLast= 6.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00241 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09706 0.10482 0.15220 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.19712 0.22000 Eigenvalues --- 0.22022 0.25000 0.34706 0.34813 0.34813 Eigenvalues --- 0.34813 0.34910 0.38185 0.38302 0.41536 Eigenvalues --- 0.41790 0.41790 0.45514 RFO step: Lambda=-3.29182442D-05 EMin= 2.41078119D-03 Quartic linear search produced a step of 0.00462. Iteration 1 RMS(Cart)= 0.00229186 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 0.00006 0.00001 -0.00003 -0.00001 2.62794 R2 2.63289 -0.00016 0.00000 -0.00068 -0.00067 2.63221 R3 2.04968 -0.00007 0.00000 -0.00022 -0.00022 2.04947 R4 2.62795 0.00006 0.00001 -0.00003 -0.00001 2.62794 R5 2.04849 -0.00004 0.00001 -0.00010 -0.00009 2.04840 R6 2.63289 -0.00016 0.00000 -0.00068 -0.00067 2.63221 R7 2.04968 -0.00007 0.00000 -0.00022 -0.00022 2.04947 R8 2.65601 0.00030 0.00003 0.00084 0.00087 2.65688 R9 2.05305 0.00023 0.00002 0.00083 0.00084 2.05390 R10 2.65601 0.00030 0.00003 0.00084 0.00087 2.65688 R11 3.92032 -0.00026 -0.00010 -0.00431 -0.00441 3.91591 R12 2.05305 0.00023 0.00002 0.00083 0.00084 2.05390 R13 4.43442 0.00118 -0.00023 0.01158 0.01135 4.44577 A1 2.09370 0.00009 0.00000 0.00033 0.00032 2.09403 A2 2.09313 0.00015 0.00001 0.00112 0.00113 2.09426 A3 2.09635 -0.00023 -0.00001 -0.00145 -0.00145 2.09489 A4 2.08869 -0.00036 -0.00002 -0.00194 -0.00196 2.08673 A5 2.09725 0.00018 0.00001 0.00097 0.00098 2.09823 A6 2.09725 0.00018 0.00001 0.00097 0.00098 2.09823 A7 2.09370 0.00009 0.00000 0.00033 0.00032 2.09403 A8 2.09313 0.00015 0.00001 0.00112 0.00113 2.09426 A9 2.09635 -0.00023 -0.00001 -0.00145 -0.00145 2.09489 A10 2.12545 0.00060 0.00004 0.00331 0.00335 2.12881 A11 2.05631 -0.00045 -0.00005 -0.00313 -0.00318 2.05313 A12 2.10142 -0.00014 0.00001 -0.00018 -0.00018 2.10125 A13 2.03938 -0.00101 -0.00007 -0.00533 -0.00540 2.03398 A14 2.12190 0.00050 0.00004 0.00267 0.00270 2.12460 A15 2.12190 0.00050 0.00004 0.00267 0.00270 2.12460 A16 2.12545 0.00060 0.00004 0.00331 0.00335 2.12881 A17 2.05631 -0.00045 -0.00005 -0.00313 -0.00318 2.05313 A18 2.10142 -0.00014 0.00001 -0.00018 -0.00018 2.10125 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.010278 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-1.646157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044854 0.000000 0.011045 2 6 0 0.039524 0.000000 1.401681 3 6 0 1.246515 0.000000 2.092382 4 6 0 2.449871 0.000000 1.390867 5 6 0 2.492338 0.000000 -0.014452 6 6 0 1.254063 0.000000 -0.680334 7 1 0 1.213788 0.000000 -1.766463 8 12 0 4.286923 0.000000 -1.050556 9 35 0 6.324335 0.000000 -2.226856 10 1 0 3.370349 0.000000 1.968811 11 1 0 1.250531 0.000000 3.176906 12 1 0 -0.899219 0.000000 1.943665 13 1 0 -0.892363 0.000000 -0.534694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390646 0.000000 3 C 2.403321 1.390646 0.000000 4 C 2.772726 2.410371 1.392907 0.000000 5 C 2.447616 2.832265 2.447616 1.405960 0.000000 6 C 1.392907 2.410371 2.772726 2.391617 1.405960 7 H 2.127426 3.378762 3.858984 3.390669 2.168925 8 Mg 4.372887 4.904474 4.372887 3.055373 2.072209 9 Br 6.666339 7.257074 6.666339 5.300886 4.424809 10 H 3.858984 3.378762 2.127426 1.086876 2.168925 11 H 3.387673 2.148944 1.084531 2.151360 3.424449 12 H 2.150882 1.083968 2.150882 3.394406 3.916233 13 H 1.084531 2.148944 3.387673 3.857241 3.424449 6 7 8 9 10 6 C 0.000000 7 H 1.086876 0.000000 8 Mg 3.055373 3.155421 0.000000 9 Br 5.300886 5.131243 2.352600 0.000000 10 H 3.390669 4.313123 3.155421 5.131243 0.000000 11 H 3.857241 4.943506 5.204912 7.412431 2.439903 12 H 3.394406 4.269643 5.988442 8.341042 4.269643 13 H 2.151360 2.439903 5.204912 7.412431 4.943506 11 12 13 11 H 0.000000 12 H 2.478368 0.000000 13 H 4.285786 2.478368 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201660 -3.479593 2 6 0 0.000000 0.000000 -4.179527 3 6 0 0.000000 -1.201660 -3.479593 4 6 0 0.000000 -1.195808 -2.086699 5 6 0 0.000000 0.000000 -1.347262 6 6 0 0.000000 1.195808 -2.086699 7 1 0 0.000000 2.156561 -1.578513 8 12 0 0.000000 0.000000 0.724947 9 35 0 0.000000 0.000000 3.077547 10 1 0 0.000000 -2.156561 -1.578513 11 1 0 0.000000 -2.142893 -4.018377 12 1 0 0.000000 0.000000 -5.263495 13 1 0 0.000000 2.142893 -4.018377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7688485 0.3506170 0.3305283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 494.6560538895 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. NBasis= 280 RedAO= T EigKep= 3.56D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/401913/Gau-4275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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) = -3006.02966441 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0014 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 6 -0.000038726 0.000000000 0.000017173 2 6 -0.000175796 0.000000000 0.000101496 3 6 -0.000034235 0.000000000 0.000024951 4 6 0.000006531 0.000000000 0.000102697 5 6 0.000043249 0.000000000 -0.000024970 6 6 -0.000085673 0.000000000 -0.000057005 7 1 0.000014095 0.000000000 -0.000030127 8 12 0.000059831 0.000000000 -0.000034543 9 35 0.000002619 0.000000000 -0.000001512 10 1 0.000033138 0.000000000 0.000002857 11 1 0.000091186 0.000000000 -0.000014478 12 1 0.000025649 0.000000000 -0.000014809 13 1 0.000058131 0.000000000 -0.000071730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175796 RMS 0.000048934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124256 RMS 0.000042818 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-05 DEPred=-1.65D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7581D-02 Trust test= 1.02D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.00241 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.09804 0.10591 0.14471 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.19536 0.22000 Eigenvalues --- 0.22087 0.25000 0.34648 0.34813 0.34813 Eigenvalues --- 0.34814 0.34948 0.38173 0.38397 0.41448 Eigenvalues --- 0.41790 0.41790 0.47187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.11100640D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02367 -0.02367 Iteration 1 RMS(Cart)= 0.00030571 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.39D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00012 0.00000 0.00028 0.00028 2.62822 R2 2.63221 0.00004 -0.00002 0.00008 0.00007 2.63228 R3 2.04947 -0.00001 -0.00001 -0.00005 -0.00005 2.04942 R4 2.62794 0.00012 0.00000 0.00028 0.00028 2.62822 R5 2.04840 -0.00003 0.00000 -0.00009 -0.00009 2.04831 R6 2.63221 0.00004 -0.00002 0.00008 0.00007 2.63228 R7 2.04947 -0.00001 -0.00001 -0.00005 -0.00005 2.04942 R8 2.65688 0.00008 0.00002 0.00016 0.00018 2.65706 R9 2.05390 0.00003 0.00002 0.00007 0.00009 2.05399 R10 2.65688 0.00008 0.00002 0.00016 0.00018 2.65706 R11 3.91591 0.00007 -0.00010 0.00065 0.00055 3.91646 R12 2.05390 0.00003 0.00002 0.00007 0.00009 2.05399 R13 4.44577 0.00000 0.00027 -0.00024 0.00003 4.44580 A1 2.09403 0.00004 0.00001 0.00018 0.00018 2.09421 A2 2.09426 0.00008 0.00003 0.00050 0.00053 2.09479 A3 2.09489 -0.00011 -0.00003 -0.00067 -0.00071 2.09419 A4 2.08673 -0.00008 -0.00005 -0.00031 -0.00036 2.08637 A5 2.09823 0.00004 0.00002 0.00016 0.00018 2.09841 A6 2.09823 0.00004 0.00002 0.00016 0.00018 2.09841 A7 2.09403 0.00004 0.00001 0.00018 0.00018 2.09421 A8 2.09426 0.00008 0.00003 0.00050 0.00053 2.09479 A9 2.09489 -0.00011 -0.00003 -0.00067 -0.00071 2.09419 A10 2.12881 0.00001 0.00008 0.00002 0.00010 2.12890 A11 2.05313 0.00001 -0.00008 0.00009 0.00002 2.05315 A12 2.10125 -0.00002 0.00000 -0.00011 -0.00012 2.10113 A13 2.03398 -0.00002 -0.00013 -0.00008 -0.00020 2.03377 A14 2.12460 0.00001 0.00006 0.00004 0.00010 2.12471 A15 2.12460 0.00001 0.00006 0.00004 0.00010 2.12471 A16 2.12881 0.00001 0.00008 0.00002 0.00010 2.12890 A17 2.05313 0.00001 -0.00008 0.00009 0.00002 2.05315 A18 2.10125 -0.00002 0.00000 -0.00011 -0.00012 2.10113 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.287197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.406 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.406 -DE/DX = 0.0001 ! ! R11 R(5,8) 2.0722 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R13 R(8,9) 2.3526 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9789 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9925 -DE/DX = 0.0001 ! ! A3 A(6,1,13) 120.0286 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.5608 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 120.2196 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9789 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9925 -DE/DX = 0.0001 ! ! A9 A(4,3,11) 120.0286 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 121.9716 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.6357 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3927 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.5382 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7309 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.7309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9716 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.6357 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3927 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044854 0.000000 0.011045 2 6 0 0.039524 0.000000 1.401681 3 6 0 1.246515 0.000000 2.092382 4 6 0 2.449871 0.000000 1.390867 5 6 0 2.492338 0.000000 -0.014452 6 6 0 1.254063 0.000000 -0.680334 7 1 0 1.213788 0.000000 -1.766463 8 12 0 4.286923 0.000000 -1.050556 9 35 0 6.324335 0.000000 -2.226856 10 1 0 3.370349 0.000000 1.968811 11 1 0 1.250531 0.000000 3.176906 12 1 0 -0.899219 0.000000 1.943665 13 1 0 -0.892363 0.000000 -0.534694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390646 0.000000 3 C 2.403321 1.390646 0.000000 4 C 2.772726 2.410371 1.392907 0.000000 5 C 2.447616 2.832265 2.447616 1.405960 0.000000 6 C 1.392907 2.410371 2.772726 2.391617 1.405960 7 H 2.127426 3.378762 3.858984 3.390669 2.168925 8 Mg 4.372887 4.904474 4.372887 3.055373 2.072209 9 Br 6.666339 7.257074 6.666339 5.300886 4.424809 10 H 3.858984 3.378762 2.127426 1.086876 2.168925 11 H 3.387673 2.148944 1.084531 2.151360 3.424449 12 H 2.150882 1.083968 2.150882 3.394406 3.916233 13 H 1.084531 2.148944 3.387673 3.857241 3.424449 6 7 8 9 10 6 C 0.000000 7 H 1.086876 0.000000 8 Mg 3.055373 3.155421 0.000000 9 Br 5.300886 5.131243 2.352600 0.000000 10 H 3.390669 4.313123 3.155421 5.131243 0.000000 11 H 3.857241 4.943506 5.204912 7.412431 2.439903 12 H 3.394406 4.269643 5.988442 8.341042 4.269643 13 H 2.151360 2.439903 5.204912 7.412431 4.943506 11 12 13 11 H 0.000000 12 H 2.478368 0.000000 13 H 4.285786 2.478368 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201660 -3.479593 2 6 0 0.000000 0.000000 -4.179527 3 6 0 0.000000 -1.201660 -3.479593 4 6 0 0.000000 -1.195808 -2.086699 5 6 0 0.000000 0.000000 -1.347262 6 6 0 0.000000 1.195808 -2.086699 7 1 0 0.000000 2.156561 -1.578513 8 12 0 0.000000 0.000000 0.724947 9 35 0 0.000000 0.000000 3.077547 10 1 0 0.000000 -2.156561 -1.578513 11 1 0 0.000000 -2.142893 -4.018377 12 1 0 0.000000 0.000000 -5.263495 13 1 0 0.000000 2.142893 -4.018377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7688485 0.3506170 0.3305283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.78322 -62.43839 -56.25620 -56.25515 -56.25513 Alpha occ. eigenvalues -- -46.82646 -10.17826 -10.17826 -10.17793 -10.17623 Alpha occ. eigenvalues -- -10.17614 -10.16143 -8.65719 -6.48261 -6.47861 Alpha occ. eigenvalues -- -6.47855 -3.13108 -2.59398 -2.59276 -2.59270 Alpha occ. eigenvalues -- -2.58948 -2.58948 -1.87904 -1.87846 -1.87164 Alpha occ. eigenvalues -- -0.85565 -0.75004 -0.74177 -0.73889 -0.60564 Alpha occ. eigenvalues -- -0.59640 -0.51989 -0.45420 -0.45116 -0.42520 Alpha occ. eigenvalues -- -0.39569 -0.37182 -0.34660 -0.33573 -0.28813 Alpha occ. eigenvalues -- -0.28793 -0.27205 -0.26001 -0.25946 Alpha virt. eigenvalues -- -0.05730 -0.03814 -0.02440 -0.01982 -0.00205 Alpha virt. eigenvalues -- -0.00138 0.01525 0.01812 0.02686 0.03125 Alpha virt. eigenvalues -- 0.03707 0.04048 0.05851 0.06196 0.06451 Alpha virt. eigenvalues -- 0.07556 0.07884 0.07889 0.08913 0.09087 Alpha virt. eigenvalues -- 0.09383 0.11095 0.11221 0.11432 0.11883 Alpha virt. eigenvalues -- 0.12182 0.13037 0.13359 0.14403 0.15528 Alpha virt. eigenvalues -- 0.16675 0.16795 0.16835 0.17113 0.17703 Alpha virt. eigenvalues -- 0.18542 0.19198 0.19978 0.20122 0.20649 Alpha virt. eigenvalues -- 0.21266 0.22146 0.22869 0.23444 0.23463 Alpha virt. eigenvalues -- 0.24706 0.24957 0.26084 0.27063 0.27358 Alpha virt. eigenvalues -- 0.27992 0.31129 0.32124 0.32423 0.33456 Alpha virt. eigenvalues -- 0.35740 0.37082 0.37984 0.41334 0.41521 Alpha virt. eigenvalues -- 0.43746 0.44028 0.45326 0.47444 0.48033 Alpha virt. eigenvalues -- 0.49713 0.51134 0.51939 0.52000 0.52219 Alpha virt. eigenvalues -- 0.53264 0.54068 0.55502 0.56121 0.58172 Alpha virt. eigenvalues -- 0.60118 0.60396 0.61139 0.61993 0.62895 Alpha virt. eigenvalues -- 0.64678 0.64788 0.65056 0.66176 0.68445 Alpha virt. eigenvalues -- 0.69647 0.69697 0.73638 0.73819 0.73886 Alpha virt. eigenvalues -- 0.73891 0.75081 0.76930 0.77986 0.78540 Alpha virt. eigenvalues -- 0.78759 0.80675 0.80967 0.81576 0.81805 Alpha virt. eigenvalues -- 0.82793 0.84302 0.84993 0.86026 0.91797 Alpha virt. eigenvalues -- 0.94533 0.97820 0.98267 1.03905 1.05428 Alpha virt. eigenvalues -- 1.12141 1.12600 1.13733 1.15187 1.22439 Alpha virt. eigenvalues -- 1.22812 1.23573 1.24089 1.31270 1.32117 Alpha virt. eigenvalues -- 1.32985 1.33840 1.35427 1.35871 1.35879 Alpha virt. eigenvalues -- 1.49427 1.51729 1.52921 1.55508 1.57557 Alpha virt. eigenvalues -- 1.58717 1.58905 1.65740 1.70151 1.73501 Alpha virt. eigenvalues -- 1.77827 1.83771 1.84734 1.88073 1.89952 Alpha virt. eigenvalues -- 1.93603 1.95347 1.98877 2.04254 2.04510 Alpha virt. eigenvalues -- 2.05668 2.07619 2.15493 2.16675 2.21332 Alpha virt. eigenvalues -- 2.32475 2.33838 2.45404 2.51939 2.64228 Alpha virt. eigenvalues -- 2.66359 2.66377 2.69486 2.74292 2.76029 Alpha virt. eigenvalues -- 2.76176 2.83142 2.83979 2.83986 2.84051 Alpha virt. eigenvalues -- 2.85288 2.95900 3.00703 3.06440 3.09268 Alpha virt. eigenvalues -- 3.10254 3.13105 3.15565 3.20846 3.21791 Alpha virt. eigenvalues -- 3.22503 3.29401 3.29871 3.30688 3.31724 Alpha virt. eigenvalues -- 3.36001 3.38924 3.38962 3.43552 3.44409 Alpha virt. eigenvalues -- 3.46995 3.53574 3.56924 3.57193 3.58125 Alpha virt. eigenvalues -- 3.59711 3.60288 3.61871 3.65318 3.74241 Alpha virt. eigenvalues -- 3.74769 3.74789 3.81582 3.82803 3.86840 Alpha virt. eigenvalues -- 3.87612 3.91932 3.93309 3.94986 3.98149 Alpha virt. eigenvalues -- 4.03094 4.44065 4.51843 4.61728 4.78113 Alpha virt. eigenvalues -- 4.82037 5.24939 5.76423 5.88048 6.13175 Alpha virt. eigenvalues -- 6.21286 6.21856 6.30118 6.32658 6.32948 Alpha virt. eigenvalues -- 6.87906 7.59228 7.59770 7.71488 23.62823 Alpha virt. eigenvalues -- 23.98150 23.98697 24.02528 24.08245 24.10970 Alpha virt. eigenvalues -- 48.09538 103.27644 289.80700 289.81224 289.93093 Alpha virt. eigenvalues -- 1020.92526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439252 0.341173 0.253734 -0.259425 0.123604 0.050129 2 C 0.341173 5.284824 0.341173 0.070565 -0.527813 0.070565 3 C 0.253734 0.341173 5.439252 0.050129 0.123604 -0.259425 4 C -0.259425 0.070565 0.050129 5.712935 0.094076 -0.092800 5 C 0.123604 -0.527813 0.123604 0.094076 6.779613 0.094076 6 C 0.050129 0.070565 -0.259425 -0.092800 0.094076 5.712935 7 H -0.109032 0.028391 -0.018301 0.000343 -0.123394 0.524204 8 Mg 0.022805 0.136043 0.022805 0.200108 -0.979360 0.200108 9 Br 0.004810 0.006172 0.004810 0.031555 -0.251786 0.031555 10 H -0.018301 0.028391 -0.109032 0.524204 -0.123394 0.000343 11 H 0.021159 -0.078715 0.414154 -0.062223 0.041023 -0.002794 12 H -0.076170 0.439203 -0.076170 0.031080 -0.013839 0.031080 13 H 0.414154 -0.078715 0.021159 -0.002794 0.041023 -0.062223 7 8 9 10 11 12 1 C -0.109032 0.022805 0.004810 -0.018301 0.021159 -0.076170 2 C 0.028391 0.136043 0.006172 0.028391 -0.078715 0.439203 3 C -0.018301 0.022805 0.004810 -0.109032 0.414154 -0.076170 4 C 0.000343 0.200108 0.031555 0.524204 -0.062223 0.031080 5 C -0.123394 -0.979360 -0.251786 -0.123394 0.041023 -0.013839 6 C 0.524204 0.200108 0.031555 0.000343 -0.002794 0.031080 7 H 0.630993 0.000792 -0.000398 -0.000198 0.000147 -0.000560 8 Mg 0.000792 11.408414 0.462024 0.000792 -0.001024 -0.000738 9 Br -0.000398 0.462024 35.282264 -0.000398 -0.000022 -0.000016 10 H -0.000198 0.000792 -0.000398 0.630993 -0.005435 -0.000560 11 H 0.000147 -0.001024 -0.000022 -0.005435 0.597753 -0.006024 12 H -0.000560 -0.000738 -0.000016 -0.000560 -0.006024 0.596163 13 H -0.005435 -0.001024 -0.000022 0.000147 -0.000402 -0.006024 13 1 C 0.414154 2 C -0.078715 3 C 0.021159 4 C -0.002794 5 C 0.041023 6 C -0.062223 7 H -0.005435 8 Mg -0.001024 9 Br -0.000022 10 H 0.000147 11 H -0.000402 12 H -0.006024 13 H 0.597753 Mulliken charges: 1 1 C -0.207891 2 C -0.061259 3 C -0.207891 4 C -0.297752 5 C 0.722566 6 C -0.297752 7 H 0.072448 8 Mg 0.528257 9 Br -0.570549 10 H 0.072448 11 H 0.082402 12 H 0.082575 13 H 0.082402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125490 2 C 0.021315 3 C -0.125490 4 C -0.225305 5 C 0.722566 6 C -0.225305 8 Mg 0.528257 9 Br -0.570549 Electronic spatial extent (au): = 2895.1317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1947 Tot= 2.1947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6820 YY= -59.3043 ZZ= -74.3950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1118 YY= 7.4894 ZZ= -7.6012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 34.5073 XYY= 0.0000 XXY= 0.0000 XXZ= 45.7816 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.1197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8489 YYYY= -320.1758 ZZZZ= -3024.9272 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.0716 XXZZ= -582.2872 YYZZ= -551.4552 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.946560538895D+02 E-N=-8.160669391345D+03 KE= 3.001693427519D+03 Symmetry A1 KE= 2.177271135165D+03 Symmetry A2 KE= 4.524454428736D+01 Symmetry B1 KE= 3.524941422889D+02 Symmetry B2 KE= 4.266836057776D+02 B after Tr= 0.103929 0.000000 -0.060003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 Mg,5,B7,4,A6,3,D5,0 Br,8,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.39064559 B2=1.39064559 B3=1.39290696 B4=1.40596029 B5=1.40596029 B6=1.08687593 B7=2.07220856 B8=2.35260023 B9=1.08687593 B10=1.08453083 B11=1.0839677 B12=1.08453083 A1=119.56077027 A2=119.97889585 A3=121.97159468 A4=116.53824869 A5=120.39273724 A6=121.73087566 A7=156.95968178 A8=117.63566808 A9=119.99253327 A10=120.21961487 A11=119.99253327 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1Mg1\CESCHWARZ\31 -Jul-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5Mg Br\\0,1\C,0.0448544748,0.,0.0110453516\C,0.0395241399,0.,1.4016807273\ C,1.2465148703,0.,2.0923822096\C,2.4498710059,0.,1.3908668465\C,2.4923 378739,0.,-0.0144519424\C,1.2540626682,0.,-0.6803339503\H,1.2137878809 ,0.,-1.7664634239\Mg,4.2869231264,0.,-1.0505562212\Br,6.3243346908,0., -2.2268563366\H,3.3703493283,0.,1.9688105721\H,1.2505305356,0.,3.17690 56016\H,-0.8992194269,0.,1.9436645785\H,-0.892362501,0.,-0.5346940124\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-3006.0296644\RMSD=4.768e-09\R MSF=4.893e-05\Dipole=-0.7477742,0.,0.4317276\Quadrupole=-2.8464424,0.0 831155,2.7633269,0.,4.8582027,0.\PG=C02V [C2(H1C1C1Mg1Br1),SGV(C4H4)]\ \@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 11 minutes 14.5 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:48:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/401913/Gau-4275.chk" -------- C6H5MgBr -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0448544748,0.,0.0110453515 C,0,0.0395241399,0.,1.4016807273 C,0,1.2465148703,0.,2.0923822096 C,0,2.4498710059,0.,1.3908668464 C,0,2.4923378738,0.,-0.0144519425 C,0,1.2540626682,0.,-0.6803339503 H,0,1.2137878809,0.,-1.7664634239 Mg,0,4.2869231264,0.,-1.0505562213 Br,0,6.3243346908,0.,-2.2268563366 H,0,3.3703493283,0.,1.9688105721 H,0,1.2505305356,0.,3.1769056015 H,0,-0.899219427,0.,1.9436645784 H,0,-0.892362501,0.,-0.5346940125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0845 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.084 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.406 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.406 calculate D2E/DX2 analytically ! ! R11 R(5,8) 2.0722 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(8,9) 2.3526 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9789 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.9925 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.0286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5608 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.2196 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.2196 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9789 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.9925 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0286 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9716 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 117.6357 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3927 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.5382 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.7309 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.7309 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.9716 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.6357 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.3927 calculate D2E/DX2 analytically ! ! A19 L(5,8,9,7,-1) 180.0 calculate D2E/DX2 analytically ! ! A20 L(5,8,9,7,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 180.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(13,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(13,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044854 0.000000 0.011045 2 6 0 0.039524 0.000000 1.401681 3 6 0 1.246515 0.000000 2.092382 4 6 0 2.449871 0.000000 1.390867 5 6 0 2.492338 0.000000 -0.014452 6 6 0 1.254063 0.000000 -0.680334 7 1 0 1.213788 0.000000 -1.766463 8 12 0 4.286923 0.000000 -1.050556 9 35 0 6.324335 0.000000 -2.226856 10 1 0 3.370349 0.000000 1.968811 11 1 0 1.250531 0.000000 3.176906 12 1 0 -0.899219 0.000000 1.943665 13 1 0 -0.892363 0.000000 -0.534694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390646 0.000000 3 C 2.403321 1.390646 0.000000 4 C 2.772726 2.410371 1.392907 0.000000 5 C 2.447616 2.832265 2.447616 1.405960 0.000000 6 C 1.392907 2.410371 2.772726 2.391617 1.405960 7 H 2.127426 3.378762 3.858984 3.390669 2.168925 8 Mg 4.372887 4.904474 4.372887 3.055373 2.072209 9 Br 6.666339 7.257074 6.666339 5.300886 4.424809 10 H 3.858984 3.378762 2.127426 1.086876 2.168925 11 H 3.387673 2.148944 1.084531 2.151360 3.424449 12 H 2.150882 1.083968 2.150882 3.394406 3.916233 13 H 1.084531 2.148944 3.387673 3.857241 3.424449 6 7 8 9 10 6 C 0.000000 7 H 1.086876 0.000000 8 Mg 3.055373 3.155421 0.000000 9 Br 5.300886 5.131243 2.352600 0.000000 10 H 3.390669 4.313123 3.155421 5.131243 0.000000 11 H 3.857241 4.943506 5.204912 7.412431 2.439903 12 H 3.394406 4.269643 5.988442 8.341042 4.269643 13 H 2.151360 2.439903 5.204912 7.412431 4.943506 11 12 13 11 H 0.000000 12 H 2.478368 0.000000 13 H 4.285786 2.478368 0.000000 Stoichiometry C6H5BrMg Framework group C2V[C2(HCCMgBr),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.201660 -3.479593 2 6 0 0.000000 0.000000 -4.179527 3 6 0 0.000000 -1.201660 -3.479593 4 6 0 0.000000 -1.195808 -2.086699 5 6 0 0.000000 0.000000 -1.347262 6 6 0 0.000000 1.195808 -2.086699 7 1 0 0.000000 2.156561 -1.578513 8 12 0 0.000000 0.000000 0.724947 9 35 0 0.000000 0.000000 3.077547 10 1 0 0.000000 -2.156561 -1.578513 11 1 0 0.000000 -2.142893 -4.018377 12 1 0 0.000000 0.000000 -5.263495 13 1 0 0.000000 2.142893 -4.018377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7688485 0.3506170 0.3305283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 85 symmetry adapted cartesian basis functions of B2 symmetry. There are 120 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 81 symmetry adapted basis functions of B2 symmetry. 280 basis functions, 448 primitive gaussians, 298 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 494.6560538895 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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. NBasis= 280 RedAO= T EigKep= 3.56D-06 NBF= 120 28 51 81 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 120 28 51 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/401913/Gau-4275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) 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) = -3006.02966441 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 280 NBasis= 280 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.15534896D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 3.46D-14 3.33D-09 XBig12= 1.88D+02 7.07D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.46D-14 3.33D-09 XBig12= 3.79D+01 1.71D+00. 30 vectors produced by pass 2 Test12= 3.46D-14 3.33D-09 XBig12= 4.06D-01 9.35D-02. 30 vectors produced by pass 3 Test12= 3.46D-14 3.33D-09 XBig12= 9.55D-03 1.60D-02. 30 vectors produced by pass 4 Test12= 3.46D-14 3.33D-09 XBig12= 8.26D-05 2.03D-03. 29 vectors produced by pass 5 Test12= 3.46D-14 3.33D-09 XBig12= 2.09D-07 1.14D-04. 18 vectors produced by pass 6 Test12= 3.46D-14 3.33D-09 XBig12= 2.79D-10 5.62D-06. 6 vectors produced by pass 7 Test12= 3.46D-14 3.33D-09 XBig12= 6.50D-13 1.84D-07. 6 vectors produced by pass 8 Test12= 3.46D-14 3.33D-09 XBig12= 3.25D-14 3.64D-08. 6 vectors produced by pass 9 Test12= 3.46D-14 3.33D-09 XBig12= 1.37D-15 1.53D-08. 6 vectors produced by pass 10 Test12= 3.46D-14 3.33D-09 XBig12= 5.26D-15 1.57D-08. 4 vectors produced by pass 11 Test12= 3.46D-14 3.33D-09 XBig12= 6.92D-16 5.92D-09. 4 vectors produced by pass 12 Test12= 3.46D-14 3.33D-09 XBig12= 1.18D-15 7.63D-09. 4 vectors produced by pass 13 Test12= 3.46D-14 3.33D-09 XBig12= 1.92D-15 9.45D-09. 4 vectors produced by pass 14 Test12= 3.46D-14 3.33D-09 XBig12= 1.20D-15 8.04D-09. 4 vectors produced by pass 15 Test12= 3.46D-14 3.33D-09 XBig12= 1.51D-15 9.40D-09. 4 vectors produced by pass 16 Test12= 3.46D-14 3.33D-09 XBig12= 1.45D-15 5.90D-09. 2 vectors produced by pass 17 Test12= 3.46D-14 3.33D-09 XBig12= 9.44D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 247 with 30 vectors. Isotropic polarizability for W= 0.000000 116.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.78322 -62.43839 -56.25620 -56.25515 -56.25513 Alpha occ. eigenvalues -- -46.82646 -10.17826 -10.17826 -10.17793 -10.17623 Alpha occ. eigenvalues -- -10.17614 -10.16143 -8.65719 -6.48261 -6.47861 Alpha occ. eigenvalues -- -6.47855 -3.13108 -2.59398 -2.59276 -2.59270 Alpha occ. eigenvalues -- -2.58948 -2.58948 -1.87904 -1.87846 -1.87164 Alpha occ. eigenvalues -- -0.85565 -0.75004 -0.74177 -0.73889 -0.60564 Alpha occ. eigenvalues -- -0.59640 -0.51989 -0.45420 -0.45116 -0.42520 Alpha occ. eigenvalues -- -0.39569 -0.37182 -0.34660 -0.33573 -0.28813 Alpha occ. eigenvalues -- -0.28793 -0.27205 -0.26001 -0.25946 Alpha virt. eigenvalues -- -0.05730 -0.03814 -0.02440 -0.01982 -0.00205 Alpha virt. eigenvalues -- -0.00138 0.01525 0.01812 0.02686 0.03125 Alpha virt. eigenvalues -- 0.03707 0.04048 0.05851 0.06196 0.06451 Alpha virt. eigenvalues -- 0.07556 0.07884 0.07889 0.08913 0.09087 Alpha virt. eigenvalues -- 0.09383 0.11095 0.11221 0.11432 0.11883 Alpha virt. eigenvalues -- 0.12182 0.13037 0.13359 0.14403 0.15528 Alpha virt. eigenvalues -- 0.16675 0.16795 0.16835 0.17113 0.17703 Alpha virt. eigenvalues -- 0.18542 0.19198 0.19978 0.20122 0.20649 Alpha virt. eigenvalues -- 0.21266 0.22146 0.22869 0.23444 0.23463 Alpha virt. eigenvalues -- 0.24706 0.24957 0.26084 0.27063 0.27358 Alpha virt. eigenvalues -- 0.27992 0.31129 0.32124 0.32423 0.33456 Alpha virt. eigenvalues -- 0.35740 0.37082 0.37984 0.41334 0.41521 Alpha virt. eigenvalues -- 0.43746 0.44028 0.45326 0.47444 0.48033 Alpha virt. eigenvalues -- 0.49713 0.51134 0.51939 0.52000 0.52219 Alpha virt. eigenvalues -- 0.53264 0.54068 0.55502 0.56121 0.58172 Alpha virt. eigenvalues -- 0.60118 0.60396 0.61139 0.61993 0.62895 Alpha virt. eigenvalues -- 0.64678 0.64788 0.65056 0.66176 0.68445 Alpha virt. eigenvalues -- 0.69647 0.69697 0.73638 0.73819 0.73886 Alpha virt. eigenvalues -- 0.73891 0.75081 0.76930 0.77986 0.78540 Alpha virt. eigenvalues -- 0.78759 0.80675 0.80967 0.81576 0.81805 Alpha virt. eigenvalues -- 0.82793 0.84302 0.84993 0.86026 0.91797 Alpha virt. eigenvalues -- 0.94533 0.97820 0.98267 1.03905 1.05428 Alpha virt. eigenvalues -- 1.12141 1.12600 1.13733 1.15187 1.22439 Alpha virt. eigenvalues -- 1.22812 1.23573 1.24089 1.31270 1.32117 Alpha virt. eigenvalues -- 1.32985 1.33840 1.35427 1.35871 1.35879 Alpha virt. eigenvalues -- 1.49427 1.51729 1.52921 1.55508 1.57557 Alpha virt. eigenvalues -- 1.58717 1.58905 1.65740 1.70151 1.73501 Alpha virt. eigenvalues -- 1.77827 1.83771 1.84734 1.88073 1.89952 Alpha virt. eigenvalues -- 1.93603 1.95347 1.98877 2.04254 2.04510 Alpha virt. eigenvalues -- 2.05668 2.07619 2.15493 2.16675 2.21332 Alpha virt. eigenvalues -- 2.32475 2.33838 2.45404 2.51939 2.64228 Alpha virt. eigenvalues -- 2.66359 2.66377 2.69486 2.74292 2.76029 Alpha virt. eigenvalues -- 2.76176 2.83142 2.83979 2.83986 2.84051 Alpha virt. eigenvalues -- 2.85288 2.95900 3.00703 3.06440 3.09268 Alpha virt. eigenvalues -- 3.10254 3.13105 3.15565 3.20846 3.21791 Alpha virt. eigenvalues -- 3.22503 3.29401 3.29871 3.30688 3.31724 Alpha virt. eigenvalues -- 3.36001 3.38924 3.38962 3.43552 3.44409 Alpha virt. eigenvalues -- 3.46995 3.53574 3.56924 3.57193 3.58125 Alpha virt. eigenvalues -- 3.59711 3.60288 3.61871 3.65318 3.74241 Alpha virt. eigenvalues -- 3.74769 3.74789 3.81582 3.82803 3.86840 Alpha virt. eigenvalues -- 3.87612 3.91932 3.93309 3.94986 3.98149 Alpha virt. eigenvalues -- 4.03094 4.44065 4.51843 4.61728 4.78113 Alpha virt. eigenvalues -- 4.82037 5.24939 5.76423 5.88048 6.13175 Alpha virt. eigenvalues -- 6.21286 6.21856 6.30118 6.32658 6.32948 Alpha virt. eigenvalues -- 6.87906 7.59228 7.59770 7.71488 23.62823 Alpha virt. eigenvalues -- 23.98150 23.98697 24.02527 24.08245 24.10970 Alpha virt. eigenvalues -- 48.09538 103.27644 289.80700 289.81224 289.93093 Alpha virt. eigenvalues -- 1020.92526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439252 0.341173 0.253734 -0.259425 0.123604 0.050129 2 C 0.341173 5.284824 0.341173 0.070565 -0.527812 0.070565 3 C 0.253734 0.341173 5.439252 0.050129 0.123604 -0.259425 4 C -0.259425 0.070565 0.050129 5.712935 0.094077 -0.092800 5 C 0.123604 -0.527812 0.123604 0.094077 6.779613 0.094077 6 C 0.050129 0.070565 -0.259425 -0.092800 0.094077 5.712935 7 H -0.109032 0.028391 -0.018301 0.000343 -0.123394 0.524204 8 Mg 0.022805 0.136043 0.022805 0.200108 -0.979360 0.200108 9 Br 0.004810 0.006172 0.004810 0.031555 -0.251786 0.031555 10 H -0.018301 0.028391 -0.109032 0.524204 -0.123394 0.000343 11 H 0.021159 -0.078715 0.414154 -0.062223 0.041023 -0.002794 12 H -0.076170 0.439203 -0.076170 0.031080 -0.013839 0.031080 13 H 0.414154 -0.078715 0.021159 -0.002794 0.041023 -0.062223 7 8 9 10 11 12 1 C -0.109032 0.022805 0.004810 -0.018301 0.021159 -0.076170 2 C 0.028391 0.136043 0.006172 0.028391 -0.078715 0.439203 3 C -0.018301 0.022805 0.004810 -0.109032 0.414154 -0.076170 4 C 0.000343 0.200108 0.031555 0.524204 -0.062223 0.031080 5 C -0.123394 -0.979360 -0.251786 -0.123394 0.041023 -0.013839 6 C 0.524204 0.200108 0.031555 0.000343 -0.002794 0.031080 7 H 0.630993 0.000792 -0.000398 -0.000198 0.000147 -0.000560 8 Mg 0.000792 11.408414 0.462024 0.000792 -0.001024 -0.000738 9 Br -0.000398 0.462024 35.282265 -0.000398 -0.000022 -0.000016 10 H -0.000198 0.000792 -0.000398 0.630993 -0.005435 -0.000560 11 H 0.000147 -0.001024 -0.000022 -0.005435 0.597753 -0.006024 12 H -0.000560 -0.000738 -0.000016 -0.000560 -0.006024 0.596163 13 H -0.005435 -0.001024 -0.000022 0.000147 -0.000402 -0.006024 13 1 C 0.414154 2 C -0.078715 3 C 0.021159 4 C -0.002794 5 C 0.041023 6 C -0.062223 7 H -0.005435 8 Mg -0.001024 9 Br -0.000022 10 H 0.000147 11 H -0.000402 12 H -0.006024 13 H 0.597753 Mulliken charges: 1 1 C -0.207891 2 C -0.061259 3 C -0.207891 4 C -0.297752 5 C 0.722566 6 C -0.297752 7 H 0.072448 8 Mg 0.528257 9 Br -0.570549 10 H 0.072448 11 H 0.082402 12 H 0.082575 13 H 0.082402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125490 2 C 0.021315 3 C -0.125490 4 C -0.225305 5 C 0.722566 6 C -0.225305 8 Mg 0.528257 9 Br -0.570549 APT charges: 1 1 C -0.032514 2 C -0.034959 3 C -0.032514 4 C -0.065610 5 C -0.305284 6 C -0.065610 7 H 0.004345 8 Mg 1.127279 9 Br -0.651305 10 H 0.004345 11 H 0.012979 12 H 0.025867 13 H 0.012979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019535 2 C -0.009091 3 C -0.019535 4 C -0.061265 5 C -0.305284 6 C -0.061265 8 Mg 1.127279 9 Br -0.651305 Electronic spatial extent (au): = 2895.1317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1947 Tot= 2.1947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6820 YY= -59.3043 ZZ= -74.3950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1118 YY= 7.4894 ZZ= -7.6012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 34.5072 XYY= 0.0000 XXY= 0.0000 XXZ= 45.7816 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.1197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8489 YYYY= -320.1758 ZZZZ= -3024.9269 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.0716 XXZZ= -582.2872 YYZZ= -551.4551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.946560538895D+02 E-N=-8.160669393994D+03 KE= 3.001693427942D+03 Symmetry A1 KE= 2.177271135290D+03 Symmetry A2 KE= 4.524454434659D+01 Symmetry B1 KE= 3.524941423414D+02 Symmetry B2 KE= 4.266836059646D+02 Exact polarizability: 74.819 0.000 109.416 0.000 0.000 165.589 Approx polarizability: 115.351 0.000 181.923 0.000 0.000 224.836 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0075 -0.0049 0.0028 3.5718 5.7071 16.0699 Low frequencies --- 43.7242 51.4374 163.8781 Diagonal vibrational polarizability: 85.0955660 95.2391061 15.9823138 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2 B1 B1 Frequencies -- 43.7231 51.4345 163.8781 Red. masses -- 6.9083 8.0509 7.4508 Frc consts -- 0.0078 0.0125 0.1179 IR Inten -- 5.0196 4.2217 36.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.17 -0.15 0.00 0.00 -0.03 0.00 0.00 2 6 0.00 -0.18 0.00 -0.31 0.00 0.00 -0.23 0.00 0.00 3 6 0.00 -0.08 0.17 -0.15 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.12 0.17 0.15 0.00 0.00 0.25 0.00 0.00 5 6 0.00 0.23 0.00 0.30 0.00 0.00 0.32 0.00 0.00 6 6 0.00 0.12 -0.17 0.15 0.00 0.00 0.25 0.00 0.00 7 1 0.00 0.20 -0.31 0.26 0.00 0.00 0.37 0.00 0.00 8 12 0.00 0.31 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 9 35 0.00 -0.11 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 10 1 0.00 0.20 0.31 0.26 0.00 0.00 0.37 0.00 0.00 11 1 0.00 -0.16 0.31 -0.26 0.00 0.00 -0.12 0.00 0.00 12 1 0.00 -0.34 0.00 -0.55 0.00 0.00 -0.53 0.00 0.00 13 1 0.00 -0.16 -0.31 -0.26 0.00 0.00 -0.12 0.00 0.00 4 5 6 B2 A1 A2 Frequencies -- 182.6559 183.2509 392.1374 Red. masses -- 8.6361 12.1208 2.7160 Frc consts -- 0.1698 0.2398 0.2461 IR Inten -- 29.9634 0.7130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.15 0.00 0.02 0.29 0.20 0.00 0.00 2 6 0.00 -0.09 0.00 0.00 0.00 0.32 0.00 0.00 0.00 3 6 0.00 0.01 0.15 0.00 -0.02 0.29 -0.20 0.00 0.00 4 6 0.00 0.21 0.15 0.00 -0.02 0.28 0.20 0.00 0.00 5 6 0.00 0.30 0.00 0.00 0.00 0.22 0.00 0.00 0.00 6 6 0.00 0.21 -0.15 0.00 0.02 0.28 -0.20 0.00 0.00 7 1 0.00 0.27 -0.27 0.00 0.00 0.31 -0.47 0.00 0.00 8 12 0.00 -0.44 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 35 0.00 0.03 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 10 1 0.00 0.27 0.27 0.00 0.00 0.31 0.47 0.00 0.00 11 1 0.00 -0.07 0.29 0.00 0.00 0.27 -0.45 0.00 0.00 12 1 0.00 -0.23 0.00 0.00 0.00 0.32 0.00 0.00 0.00 13 1 0.00 -0.07 -0.29 0.00 0.00 0.27 0.45 0.00 0.00 7 8 9 B1 A1 B2 Frequencies -- 439.8458 470.1495 635.5277 Red. masses -- 3.7259 17.3039 6.4475 Frc consts -- 0.4247 2.2535 1.5343 IR Inten -- 13.5488 116.8262 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 -0.10 -0.14 0.00 0.24 -0.25 2 6 0.25 0.00 0.00 0.00 0.00 -0.30 0.00 0.15 0.00 3 6 -0.15 0.00 0.00 0.00 0.10 -0.14 0.00 0.24 0.25 4 6 -0.09 0.00 0.00 0.00 0.12 -0.09 0.00 -0.22 0.23 5 6 0.34 0.00 0.00 0.00 0.00 0.19 0.00 -0.15 0.00 6 6 -0.09 0.00 0.00 0.00 -0.12 -0.09 0.00 -0.22 -0.23 7 1 -0.29 0.00 0.00 0.00 -0.03 -0.24 0.00 -0.30 -0.08 8 12 -0.03 0.00 0.00 0.00 0.00 0.74 0.00 -0.01 0.00 9 35 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 10 1 -0.29 0.00 0.00 0.00 0.03 -0.24 0.00 -0.30 0.08 11 1 -0.38 0.00 0.00 0.00 0.02 -0.01 0.00 0.33 0.09 12 1 0.55 0.00 0.00 0.00 0.00 -0.30 0.00 -0.27 0.00 13 1 -0.38 0.00 0.00 0.00 -0.02 -0.01 0.00 0.33 -0.09 10 11 12 A1 B1 B1 Frequencies -- 677.2487 713.5503 730.8575 Red. masses -- 7.0027 1.3527 2.5670 Frc consts -- 1.8924 0.4058 0.8079 IR Inten -- 11.9609 53.5269 12.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.05 0.11 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 0.00 0.32 -0.03 0.00 0.00 0.17 0.00 0.00 3 6 0.00 -0.25 -0.05 0.11 0.00 0.00 -0.09 0.00 0.00 4 6 0.00 -0.26 -0.08 -0.04 0.00 0.00 0.17 0.00 0.00 5 6 0.00 0.00 -0.32 0.05 0.00 0.00 -0.21 0.00 0.00 6 6 0.00 0.26 -0.08 -0.04 0.00 0.00 0.17 0.00 0.00 7 1 0.00 0.13 0.17 -0.47 0.00 0.00 -0.04 0.00 0.00 8 12 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.13 0.17 -0.47 0.00 0.00 -0.04 0.00 0.00 11 1 0.00 -0.07 -0.38 -0.31 0.00 0.00 -0.63 0.00 0.00 12 1 0.00 0.00 0.32 -0.58 0.00 0.00 -0.22 0.00 0.00 13 1 0.00 0.07 -0.38 -0.31 0.00 0.00 -0.63 0.00 0.00 13 14 15 A2 B1 A2 Frequencies -- 865.0591 918.0390 977.3471 Red. masses -- 1.2511 1.3129 1.4143 Frc consts -- 0.5516 0.6519 0.7960 IR Inten -- 0.0000 0.0026 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 4 6 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 7 1 -0.47 0.00 0.00 0.55 0.00 0.00 -0.51 0.00 0.00 8 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.47 0.00 0.00 0.55 0.00 0.00 0.51 0.00 0.00 11 1 0.52 0.00 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 12 1 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 13 1 -0.52 0.00 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 16 17 18 B1 A1 A1 Frequencies -- 999.3965 1014.2553 1039.3181 Red. masses -- 1.2883 6.2956 4.9541 Frc consts -- 0.7582 3.8158 3.1529 IR Inten -- 0.0000 6.4777 0.7128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.04 0.02 0.00 0.33 -0.13 2 6 0.10 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.04 3 6 -0.08 0.00 0.00 0.00 0.04 0.02 0.00 -0.33 -0.13 4 6 0.03 0.00 0.00 0.00 0.33 -0.20 0.00 0.12 0.01 5 6 0.01 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.28 6 6 0.03 0.00 0.00 0.00 -0.33 -0.20 0.00 -0.12 0.01 7 1 -0.24 0.00 0.00 0.00 -0.34 -0.22 0.00 -0.21 0.21 8 12 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.24 0.00 0.00 0.00 0.34 -0.22 0.00 0.21 0.21 11 1 0.50 0.00 0.00 0.00 0.07 0.01 0.00 -0.47 0.10 12 1 -0.60 0.00 0.00 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.50 0.00 0.00 0.00 -0.07 0.01 0.00 0.47 0.10 19 20 21 B2 A1 B2 Frequencies -- 1085.0033 1086.0278 1184.2308 Red. masses -- 1.8573 2.1407 1.1438 Frc consts -- 1.2883 1.4876 0.9451 IR Inten -- 0.5948 9.5683 0.0319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.08 0.00 -0.04 -0.08 0.00 -0.03 -0.05 2 6 0.00 0.10 0.00 0.00 0.00 0.12 0.00 0.08 0.00 3 6 0.00 -0.07 -0.08 0.00 0.04 -0.08 0.00 -0.03 0.05 4 6 0.00 -0.07 0.12 0.00 -0.07 -0.03 0.00 -0.01 -0.01 5 6 0.00 0.10 0.00 0.00 0.00 0.25 0.00 0.00 0.00 6 6 0.00 -0.07 -0.12 0.00 0.07 -0.03 0.00 -0.01 0.01 7 1 0.00 0.08 -0.40 0.00 0.23 -0.31 0.00 -0.07 0.11 8 12 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.08 0.40 0.00 -0.23 -0.31 0.00 -0.07 -0.11 11 1 0.00 0.07 -0.33 0.00 0.26 -0.47 0.00 -0.25 0.43 12 1 0.00 0.60 0.00 0.00 0.00 0.12 0.00 0.68 0.00 13 1 0.00 0.07 0.33 0.00 -0.26 -0.47 0.00 -0.25 -0.43 22 23 24 A1 B2 B2 Frequencies -- 1219.1858 1278.3471 1363.7349 Red. masses -- 1.1792 5.2789 1.3806 Frc consts -- 1.0327 5.0827 1.5128 IR Inten -- 0.3867 4.3782 2.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.10 -0.16 0.00 0.01 0.03 2 6 0.00 0.00 -0.01 0.00 0.16 0.00 0.00 -0.10 0.00 3 6 0.00 0.02 -0.04 0.00 -0.10 0.16 0.00 0.01 -0.03 4 6 0.00 0.04 0.06 0.00 -0.16 -0.19 0.00 0.02 0.09 5 6 0.00 0.00 -0.03 0.00 0.41 0.00 0.00 0.07 0.00 6 6 0.00 -0.04 0.06 0.00 -0.16 0.19 0.00 0.02 -0.09 7 1 0.00 -0.25 0.45 0.00 -0.22 0.28 0.00 -0.34 0.56 8 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.25 0.45 0.00 -0.22 -0.28 0.00 -0.34 -0.56 11 1 0.00 0.23 -0.41 0.00 0.16 -0.29 0.00 0.07 -0.15 12 1 0.00 0.00 -0.01 0.00 -0.38 0.00 0.00 0.24 0.00 13 1 0.00 -0.23 -0.41 0.00 0.16 0.29 0.00 0.07 0.15 25 26 27 B2 A1 B2 Frequencies -- 1454.5596 1514.4934 1600.6776 Red. masses -- 1.8920 1.8876 4.3707 Frc consts -- 2.3585 2.5508 6.5980 IR Inten -- 9.7839 0.2042 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.15 0.00 0.09 0.06 0.00 -0.20 -0.04 2 6 0.00 0.08 0.00 0.00 0.00 -0.07 0.00 0.36 0.00 3 6 0.00 0.03 -0.15 0.00 -0.09 0.06 0.00 -0.20 0.04 4 6 0.00 -0.07 0.06 0.00 0.10 0.10 0.00 0.14 0.11 5 6 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 -0.17 0.00 6 6 0.00 -0.07 -0.06 0.00 -0.10 0.10 0.00 0.14 -0.11 7 1 0.00 -0.12 0.01 0.00 0.22 -0.49 0.00 -0.10 0.34 8 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.12 -0.01 0.00 -0.22 -0.49 0.00 -0.10 -0.34 11 1 0.00 -0.30 0.42 0.00 0.15 -0.38 0.00 -0.09 -0.19 12 1 0.00 -0.60 0.00 0.00 0.00 -0.09 0.00 -0.59 0.00 13 1 0.00 -0.30 -0.42 0.00 -0.15 -0.38 0.00 -0.09 0.19 28 29 30 A1 A1 B2 Frequencies -- 1611.7764 3121.3432 3122.3530 Red. masses -- 4.9093 1.0875 1.0879 Frc consts -- 7.5141 6.2423 6.2486 IR Inten -- 0.0000 1.2193 26.8915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.29 0.00 0.01 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.09 0.29 0.00 -0.01 -0.01 0.00 0.01 0.00 4 6 0.00 -0.05 -0.25 0.00 0.05 -0.03 0.00 -0.05 0.03 5 6 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.25 0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 0.00 -0.22 0.22 0.00 0.60 0.32 0.00 0.61 0.33 8 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.22 0.22 0.00 -0.60 0.32 0.00 0.61 -0.33 11 1 0.00 0.28 -0.36 0.00 0.15 0.08 0.00 -0.13 -0.07 12 1 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 0.00 13 1 0.00 -0.28 -0.36 0.00 -0.15 0.08 0.00 -0.13 0.07 31 32 33 A1 B2 A1 Frequencies -- 3155.4485 3164.3006 3179.4317 Red. masses -- 1.0875 1.0920 1.0967 Frc consts -- 6.3799 6.4421 6.5321 IR Inten -- 0.0888 34.9049 25.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.05 -0.03 0.00 -0.04 0.02 2 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.07 3 6 0.00 -0.04 -0.02 0.00 0.05 0.03 0.00 0.04 0.02 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 7 1 0.00 -0.14 -0.08 0.00 -0.12 -0.07 0.00 0.07 0.04 8 12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.14 -0.08 0.00 -0.12 0.07 0.00 -0.07 0.04 11 1 0.00 0.46 0.26 0.00 -0.60 -0.34 0.00 -0.38 -0.21 12 1 0.00 0.00 -0.62 0.00 0.01 0.00 0.00 0.00 -0.78 13 1 0.00 -0.46 0.26 0.00 -0.60 0.34 0.00 0.38 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 12 and mass 23.98505 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 179.94251 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 312.842538 5147.329340 5460.171878 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27686 0.01683 0.01586 Rotational constants (GHZ): 5.76885 0.35062 0.33053 Zero-point vibrational energy 237091.4 (Joules/Mol) 56.66621 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.91 74.00 235.78 262.80 263.66 (Kelvin) 564.20 632.84 676.44 914.38 974.41 1026.64 1051.54 1244.63 1320.85 1406.18 1437.91 1459.29 1495.35 1561.08 1562.55 1703.84 1754.13 1839.25 1962.11 2092.78 2179.02 2303.02 2318.98 4490.91 4492.36 4539.98 4552.72 4574.49 Zero-point correction= 0.090303 (Hartree/Particle) Thermal correction to Energy= 0.098299 Thermal correction to Enthalpy= 0.099244 Thermal correction to Gibbs Free Energy= 0.055343 Sum of electronic and zero-point Energies= -3005.939361 Sum of electronic and thermal Energies= -3005.931365 Sum of electronic and thermal Enthalpies= -3005.930421 Sum of electronic and thermal Free Energies= -3005.974321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.684 27.162 92.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.469 Rotational 0.889 2.981 29.176 Vibrational 59.906 21.200 21.750 Vibration 1 0.595 1.980 5.083 Vibration 2 0.596 1.977 4.761 Vibration 3 0.623 1.887 2.505 Vibration 4 0.630 1.863 2.301 Vibration 5 0.631 1.863 2.295 Vibration 6 0.760 1.487 0.992 Vibration 7 0.800 1.383 0.827 Vibration 8 0.827 1.316 0.737 Q Log10(Q) Ln(Q) Total Bot 0.349854D-25 -25.456113 -58.614866 Total V=0 0.120352D+17 16.080455 37.026616 Vib (Bot) 0.694797D-39 -39.158142 -90.164955 Vib (Bot) 1 0.473070D+01 0.674926 1.554073 Vib (Bot) 2 0.401858D+01 0.604073 1.390930 Vib (Bot) 3 0.123215D+01 0.090662 0.208758 Vib (Bot) 4 0.109860D+01 0.040839 0.094036 Vib (Bot) 5 0.109480D+01 0.039336 0.090575 Vib (Bot) 6 0.457126D+00 -0.339964 -0.782797 Vib (Bot) 7 0.393075D+00 -0.405525 -0.933755 Vib (Bot) 8 0.358722D+00 -0.445242 -1.025207 Vib (V=0) 0.239015D+03 2.378426 5.476527 Vib (V=0) 1 0.525705D+01 0.720742 1.659570 Vib (V=0) 2 0.454957D+01 0.657970 1.515033 Vib (V=0) 3 0.182973D+01 0.262387 0.604169 Vib (V=0) 4 0.170703D+01 0.232241 0.534755 Vib (V=0) 5 0.170358D+01 0.231361 0.532729 Vib (V=0) 6 0.117747D+01 0.070949 0.163367 Vib (V=0) 7 0.113601D+01 0.055382 0.127522 Vib (V=0) 8 0.111537D+01 0.047419 0.109187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.948759D+08 7.977156 18.368080 Rotational 0.530730D+06 5.724873 13.182008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038758 0.000000000 0.000017168 2 6 -0.000175814 0.000000000 0.000101506 3 6 -0.000034247 0.000000000 0.000024981 4 6 0.000006538 0.000000000 0.000102720 5 6 0.000043296 0.000000000 -0.000024997 6 6 -0.000085689 0.000000000 -0.000057022 7 1 0.000014094 0.000000000 -0.000030137 8 12 0.000059830 0.000000000 -0.000034543 9 35 0.000002617 0.000000000 -0.000001511 10 1 0.000033147 0.000000000 0.000002862 11 1 0.000091186 0.000000000 -0.000014489 12 1 0.000025658 0.000000000 -0.000014814 13 1 0.000058140 0.000000000 -0.000071725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175814 RMS 0.000048942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124269 RMS 0.000042823 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00777 0.01551 0.01692 0.01735 0.02266 Eigenvalues --- 0.02371 0.02576 0.02592 0.02738 0.02809 Eigenvalues --- 0.02969 0.04894 0.09979 0.10927 0.10950 Eigenvalues --- 0.11602 0.12366 0.12591 0.13160 0.19114 Eigenvalues --- 0.19376 0.19527 0.26468 0.34232 0.34387 Eigenvalues --- 0.35260 0.35283 0.35576 0.39267 0.40015 Eigenvalues --- 0.44836 0.45133 0.49562 Angle between quadratic step and forces= 30.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035466 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.38D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00012 0.00000 0.00023 0.00023 2.62817 R2 2.63221 0.00004 0.00000 0.00009 0.00009 2.63230 R3 2.04947 -0.00001 0.00000 -0.00003 -0.00003 2.04943 R4 2.62794 0.00012 0.00000 0.00023 0.00023 2.62817 R5 2.04840 -0.00003 0.00000 -0.00011 -0.00011 2.04829 R6 2.63221 0.00004 0.00000 0.00009 0.00009 2.63230 R7 2.04947 -0.00001 0.00000 -0.00003 -0.00003 2.04943 R8 2.65688 0.00008 0.00000 0.00018 0.00018 2.65706 R9 2.05390 0.00003 0.00000 0.00007 0.00007 2.05397 R10 2.65688 0.00008 0.00000 0.00018 0.00018 2.65706 R11 3.91591 0.00007 0.00000 0.00061 0.00061 3.91652 R12 2.05390 0.00003 0.00000 0.00007 0.00007 2.05397 R13 4.44577 0.00000 0.00000 0.00001 0.00001 4.44578 A1 2.09403 0.00004 0.00000 0.00024 0.00024 2.09427 A2 2.09426 0.00008 0.00000 0.00066 0.00066 2.09492 A3 2.09489 -0.00011 0.00000 -0.00090 -0.00090 2.09399 A4 2.08673 -0.00008 0.00000 -0.00042 -0.00042 2.08630 A5 2.09823 0.00004 0.00000 0.00021 0.00021 2.09844 A6 2.09823 0.00004 0.00000 0.00021 0.00021 2.09844 A7 2.09403 0.00004 0.00000 0.00024 0.00024 2.09427 A8 2.09426 0.00008 0.00000 0.00066 0.00066 2.09492 A9 2.09489 -0.00011 0.00000 -0.00090 -0.00090 2.09399 A10 2.12881 0.00001 0.00000 0.00007 0.00007 2.12888 A11 2.05313 0.00001 0.00000 0.00004 0.00004 2.05317 A12 2.10125 -0.00002 0.00000 -0.00012 -0.00012 2.10113 A13 2.03398 -0.00002 0.00000 -0.00021 -0.00021 2.03376 A14 2.12460 0.00001 0.00000 0.00011 0.00011 2.12471 A15 2.12460 0.00001 0.00000 0.00011 0.00011 2.12471 A16 2.12881 0.00001 0.00000 0.00007 0.00007 2.12888 A17 2.05313 0.00001 0.00000 0.00004 0.00004 2.05317 A18 2.10125 -0.00002 0.00000 -0.00012 -0.00012 2.10113 A19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-2.626555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.084 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.406 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.406 -DE/DX = 0.0001 ! ! R11 R(5,8) 2.0722 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R13 R(8,9) 2.3526 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9789 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9925 -DE/DX = 0.0001 ! ! A3 A(6,1,13) 120.0286 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.5608 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 120.2196 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9789 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9925 -DE/DX = 0.0001 ! ! A9 A(4,3,11) 120.0286 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 121.9716 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.6357 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3927 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.5382 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7309 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.7309 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9716 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.6357 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3927 -DE/DX = 0.0 ! ! A19 L(5,8,9,7,-1) 180.0 -DE/DX = 0.0 ! ! A20 L(5,8,9,7,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(13,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(13,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,11) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:19:13 2019.