Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385352/Gau-557205.inp" -scrdir="/scratch/webmo-1704971/385352/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 557207. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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=2,25=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; 1/18=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 phenylmagnesium bromide -------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Mg 5 B7 6 A6 1 D5 0 Br 8 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39066 B2 1.39066 B3 1.39293 B4 1.40597 B5 1.39293 B6 1.08687 B7 2.07203 B8 2.35245 B9 1.08687 B10 1.08452 B11 1.08397 B12 1.08452 A1 119.56469 A2 119.97657 A3 121.97093 A4 119.97657 A5 117.63497 A6 121.72985 A7 156.95782 A8 120.3941 A9 120.03117 A10 120.21765 A11 119.99226 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) 1.3907 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,13) 1.0845 estimate D2E/DX2 ! ! R4 R(2,3) 1.3907 estimate D2E/DX2 ! ! R5 R(2,12) 1.084 estimate D2E/DX2 ! ! R6 R(3,4) 1.3929 estimate D2E/DX2 ! ! R7 R(3,11) 1.0845 estimate D2E/DX2 ! ! R8 R(4,5) 1.406 estimate D2E/DX2 ! ! R9 R(4,10) 1.0869 estimate D2E/DX2 ! ! R10 R(5,6) 1.406 estimate D2E/DX2 ! ! R11 R(5,8) 2.072 estimate D2E/DX2 ! ! R12 R(6,7) 1.0869 estimate D2E/DX2 ! ! R13 R(8,9) 2.3525 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9766 estimate D2E/DX2 ! ! A2 A(2,1,13) 119.9923 estimate D2E/DX2 ! ! A3 A(6,1,13) 120.0312 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5647 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.2177 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.2177 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9766 estimate D2E/DX2 ! ! A8 A(2,3,11) 119.9923 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0312 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.9709 estimate D2E/DX2 ! ! A11 A(3,4,10) 117.635 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.3941 estimate D2E/DX2 ! ! A13 A(4,5,6) 116.5403 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.7298 estimate D2E/DX2 ! ! A15 A(6,5,8) 121.7298 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.9709 estimate D2E/DX2 ! ! A17 A(1,6,7) 117.635 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.3941 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 EigMax=2.50D+02 EigMin=1.00D-04 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 1.390658 3 6 0 1.209593 0.000000 2.076817 4 6 0 2.410289 0.000000 1.370717 5 6 0 2.447392 0.000000 -0.034768 6 6 0 1.206595 0.000000 -0.695970 7 1 0 1.162189 0.000000 -1.781934 8 12 0 4.237873 0.000000 -1.077592 9 35 0 6.270675 0.000000 -2.261549 10 1 0 3.332949 0.000000 1.945163 11 1 0 1.217686 0.000000 3.161310 12 1 0 -0.936676 0.000000 1.936203 13 1 0 -0.939298 0.000000 -0.542135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390658 0.000000 3 C 2.403390 1.390658 0.000000 4 C 2.772789 2.410371 1.392927 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392927 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378761 3.859042 3.390717 2.168948 8 Mg 4.372731 4.904266 4.372731 3.055206 2.072029 9 Br 6.666031 7.256720 6.666031 5.300561 4.424483 10 H 3.859042 3.378761 2.127433 1.086871 2.168948 11 H 3.387719 2.148946 1.084523 2.151400 3.424484 12 H 2.150871 1.083966 2.150871 3.394400 3.916203 13 H 1.084523 2.148946 3.387719 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055206 3.155303 0.000000 9 Br 5.300561 5.130952 2.352454 0.000000 10 H 3.390717 4.313172 3.155303 5.130952 0.000000 11 H 3.857296 4.943555 5.204788 7.412159 2.439948 12 H 3.394400 4.269634 5.988232 8.340686 4.269634 13 H 2.151400 2.439948 5.204788 7.412159 4.943555 11 12 13 11 H 0.000000 12 H 2.478339 0.000000 13 H 4.285800 2.478339 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 -1.201695 -3.479448 2 6 0 0.000000 0.000000 -4.179347 3 6 0 0.000000 1.201695 -3.479448 4 6 0 0.000000 1.195834 -2.086533 5 6 0 0.000000 0.000000 -1.347110 6 6 0 -0.000000 -1.195834 -2.086533 7 1 0 0.000000 -2.156586 -1.578355 8 12 0 -0.000000 0.000000 0.724919 9 35 0 -0.000000 0.000000 3.077373 10 1 0 0.000000 2.156586 -1.578355 11 1 0 0.000000 2.142900 -4.018265 12 1 0 0.000000 0.000000 -5.263313 13 1 0 -0.000000 -2.142900 -4.018265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686021 0.3506542 0.3305605 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 494.6716489701 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= 3.06D-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) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (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 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) = -3006.02969535 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0014 ********************************************************************** 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) (A1) (A2) (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) (A1) (A2) (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 -- -482.78324 -62.43839 -56.25620 -56.25516 -56.25513 Alpha occ. eigenvalues -- -46.82644 -10.17827 -10.17826 -10.17793 -10.17623 Alpha occ. eigenvalues -- -10.17614 -10.16142 -8.65719 -6.48261 -6.47862 Alpha occ. eigenvalues -- -6.47856 -3.13106 -2.59399 -2.59276 -2.59271 Alpha occ. eigenvalues -- -2.58949 -2.58949 -1.87902 -1.87844 -1.87162 Alpha occ. eigenvalues -- -0.85564 -0.75003 -0.74176 -0.73890 -0.60564 Alpha occ. eigenvalues -- -0.59639 -0.51989 -0.45421 -0.45116 -0.42520 Alpha occ. eigenvalues -- -0.39568 -0.37181 -0.34661 -0.33573 -0.28814 Alpha occ. eigenvalues -- -0.28793 -0.27205 -0.26001 -0.25946 Alpha virt. eigenvalues -- -0.05728 -0.03813 -0.02439 -0.01983 -0.00205 Alpha virt. eigenvalues -- -0.00137 0.01526 0.01813 0.02686 0.03124 Alpha virt. eigenvalues -- 0.03707 0.04048 0.05852 0.06199 0.06452 Alpha virt. eigenvalues -- 0.07556 0.07875 0.07895 0.08906 0.09086 Alpha virt. eigenvalues -- 0.09380 0.11090 0.11216 0.11432 0.11884 Alpha virt. eigenvalues -- 0.12184 0.13035 0.13362 0.14419 0.15504 Alpha virt. eigenvalues -- 0.16678 0.16789 0.16834 0.17111 0.17700 Alpha virt. eigenvalues -- 0.18540 0.19193 0.19974 0.20117 0.20652 Alpha virt. eigenvalues -- 0.21256 0.22151 0.22867 0.23443 0.23463 Alpha virt. eigenvalues -- 0.24696 0.24961 0.26080 0.27063 0.27363 Alpha virt. eigenvalues -- 0.27992 0.31127 0.32121 0.32423 0.33457 Alpha virt. eigenvalues -- 0.35741 0.37084 0.37985 0.41333 0.41522 Alpha virt. eigenvalues -- 0.43746 0.44022 0.45327 0.47446 0.48036 Alpha virt. eigenvalues -- 0.49712 0.51138 0.51938 0.51997 0.52220 Alpha virt. eigenvalues -- 0.53264 0.54066 0.55504 0.56127 0.58169 Alpha virt. eigenvalues -- 0.60124 0.60396 0.61144 0.61994 0.62884 Alpha virt. eigenvalues -- 0.64677 0.64791 0.65056 0.66180 0.68443 Alpha virt. eigenvalues -- 0.69645 0.69694 0.73643 0.73820 0.73888 Alpha virt. eigenvalues -- 0.73889 0.75077 0.76926 0.77987 0.78537 Alpha virt. eigenvalues -- 0.78764 0.80676 0.80963 0.81580 0.81805 Alpha virt. eigenvalues -- 0.82793 0.84301 0.84991 0.86027 0.91800 Alpha virt. eigenvalues -- 0.94536 0.97815 0.98274 1.03910 1.05435 Alpha virt. eigenvalues -- 1.12142 1.12602 1.13734 1.15187 1.22441 Alpha virt. eigenvalues -- 1.22811 1.23568 1.24088 1.31269 1.32118 Alpha virt. eigenvalues -- 1.32984 1.33841 1.35426 1.35867 1.35883 Alpha virt. eigenvalues -- 1.49426 1.51729 1.52920 1.55507 1.57555 Alpha virt. eigenvalues -- 1.58717 1.58904 1.65742 1.70152 1.73507 Alpha virt. eigenvalues -- 1.77826 1.83770 1.84735 1.88075 1.89946 Alpha virt. eigenvalues -- 1.93604 1.95349 1.98876 2.04252 2.04510 Alpha virt. eigenvalues -- 2.05669 2.07620 2.15494 2.16679 2.21332 Alpha virt. eigenvalues -- 2.32475 2.33836 2.45404 2.51942 2.64230 Alpha virt. eigenvalues -- 2.66357 2.66378 2.69486 2.74295 2.76028 Alpha virt. eigenvalues -- 2.76176 2.83141 2.83979 2.83985 2.84052 Alpha virt. eigenvalues -- 2.85289 2.95897 3.00703 3.06443 3.09268 Alpha virt. eigenvalues -- 3.10253 3.13105 3.15567 3.20850 3.21792 Alpha virt. eigenvalues -- 3.22502 3.29402 3.29870 3.30686 3.31724 Alpha virt. eigenvalues -- 3.36001 3.38927 3.38959 3.43555 3.44410 Alpha virt. eigenvalues -- 3.46995 3.53571 3.56923 3.57192 3.58125 Alpha virt. eigenvalues -- 3.59710 3.60285 3.61871 3.65319 3.74239 Alpha virt. eigenvalues -- 3.74768 3.74788 3.81581 3.82805 3.86839 Alpha virt. eigenvalues -- 3.87612 3.91931 3.93310 3.94986 3.98150 Alpha virt. eigenvalues -- 4.03098 4.44063 4.51840 4.61726 4.78109 Alpha virt. eigenvalues -- 4.82034 5.24933 5.76426 5.88052 6.13181 Alpha virt. eigenvalues -- 6.21282 6.21865 6.30118 6.32658 6.32952 Alpha virt. eigenvalues -- 6.87912 7.59225 7.59766 7.71491 23.62827 Alpha virt. eigenvalues -- 23.98145 23.98696 24.02528 24.08244 24.10966 Alpha virt. eigenvalues -- 48.09543 103.27650 289.80700 289.81224 289.93098 Alpha virt. eigenvalues -- 1020.92513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440923 0.341854 0.254393 -0.260463 0.123939 0.048315 2 C 0.341854 5.284112 0.341854 0.069486 -0.527002 0.069486 3 C 0.254393 0.341854 5.440923 0.048315 0.123939 -0.260463 4 C -0.260463 0.069486 0.048315 5.713831 0.094950 -0.091968 5 C 0.123939 -0.527002 0.123939 0.094950 6.779005 0.094950 6 C 0.048315 0.069486 -0.260463 -0.091968 0.094950 5.713831 7 H -0.109216 0.028386 -0.018321 0.000443 -0.123554 0.524540 8 Mg 0.023177 0.136228 0.023177 0.199416 -0.979966 0.199416 9 Br 0.004866 0.006185 0.004866 0.031594 -0.252055 0.031594 10 H -0.018321 0.028386 -0.109216 0.524540 -0.123554 0.000443 11 H 0.021092 -0.078618 0.414021 -0.062069 0.040866 -0.002674 12 H -0.076100 0.439043 -0.076100 0.031063 -0.013802 0.031063 13 H 0.414021 -0.078618 0.021092 -0.002674 0.040866 -0.062069 7 8 9 10 11 12 1 C -0.109216 0.023177 0.004866 -0.018321 0.021092 -0.076100 2 C 0.028386 0.136228 0.006185 0.028386 -0.078618 0.439043 3 C -0.018321 0.023177 0.004866 -0.109216 0.414021 -0.076100 4 C 0.000443 0.199416 0.031594 0.524540 -0.062069 0.031063 5 C -0.123554 -0.979966 -0.252055 -0.123554 0.040866 -0.013802 6 C 0.524540 0.199416 0.031594 0.000443 -0.002674 0.031063 7 H 0.630995 0.000745 -0.000408 -0.000198 0.000147 -0.000560 8 Mg 0.000745 11.409835 0.462326 0.000745 -0.001040 -0.000736 9 Br -0.000408 0.462326 35.282186 -0.000408 -0.000022 -0.000016 10 H -0.000198 0.000745 -0.000408 0.630995 -0.005434 -0.000560 11 H 0.000147 -0.001040 -0.000022 -0.005434 0.597758 -0.006022 12 H -0.000560 -0.000736 -0.000016 -0.000560 -0.006022 0.596180 13 H -0.005434 -0.001040 -0.000022 0.000147 -0.000401 -0.006022 13 1 C 0.414021 2 C -0.078618 3 C 0.021092 4 C -0.002674 5 C 0.040866 6 C -0.062069 7 H -0.005434 8 Mg -0.001040 9 Br -0.000022 10 H 0.000147 11 H -0.000401 12 H -0.006022 13 H 0.597758 Mulliken charges: 1 1 C -0.208481 2 C -0.060782 3 C -0.208481 4 C -0.296465 5 C 0.721415 6 C -0.296465 7 H 0.072435 8 Mg 0.527716 9 Br -0.570686 10 H 0.072435 11 H 0.082396 12 H 0.082568 13 H 0.082396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126086 2 C 0.021786 3 C -0.126086 4 C -0.224030 5 C 0.721415 6 C -0.224030 8 Mg 0.527716 9 Br -0.570686 Electronic spatial extent (au): = 2894.8705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -2.1942 Tot= 2.1942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6823 YY= -59.3034 ZZ= -74.3930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1106 YY= 7.4895 ZZ= -7.6001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 34.5182 XYY= -0.0000 XXY= 0.0000 XXZ= 45.7810 XZZ= -0.0000 YZZ= 0.0000 YYZ= 25.1172 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8538 YYYY= -320.1771 ZZZZ= -3024.6288 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -78.0719 XXZZ= -582.2324 YYZZ= -551.3981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.946716489701D+02 E-N=-8.160700967065D+03 KE= 3.001693706952D+03 Symmetry A1 KE= 2.177271723044D+03 Symmetry A2 KE= 4.524452309159D+01 Symmetry B1 KE= 3.524940558392D+02 Symmetry B2 KE= 4.266834049768D+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 -0.000036436 -0.000000000 0.000020242 2 6 -0.000174901 0.000000000 0.000101867 3 6 -0.000035584 -0.000000000 0.000021705 4 6 -0.000000376 0.000000000 0.000101553 5 6 0.000044625 -0.000000000 -0.000025991 6 6 -0.000088516 0.000000000 -0.000049780 7 1 0.000013982 -0.000000000 -0.000030505 8 12 0.000062568 0.000000000 -0.000036441 9 35 0.000001788 0.000000000 -0.000001041 10 1 0.000033432 -0.000000000 0.000002890 11 1 0.000092887 0.000000000 -0.000016160 12 1 0.000026645 -0.000000000 -0.000015519 13 1 0.000059887 0.000000000 -0.000072820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174901 RMS 0.000049085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120328 RMS 0.000042786 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02010 0.02050 0.02086 0.02102 0.02153 Eigenvalues --- 0.02193 0.02193 0.02195 0.02198 0.02205 Eigenvalues --- 0.02212 0.09623 0.12645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23456 0.25000 0.35177 0.35177 0.35453 Eigenvalues --- 0.35453 0.35519 0.41698 0.41820 0.45235 Eigenvalues --- 0.46226 0.46813 0.47132 RFO step: Lambda=-4.45061271D-07 EMin= 2.00971977D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028709 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00012 0.00000 0.00026 0.00026 2.62822 R2 2.63225 0.00004 0.00000 0.00008 0.00008 2.63233 R3 2.04945 -0.00002 0.00000 -0.00004 -0.00004 2.04941 R4 2.62796 0.00012 0.00000 0.00026 0.00026 2.62822 R5 2.04840 -0.00003 0.00000 -0.00009 -0.00009 2.04831 R6 2.63225 0.00004 0.00000 0.00008 0.00008 2.63233 R7 2.04945 -0.00002 0.00000 -0.00004 -0.00004 2.04941 R8 2.65691 0.00008 0.00000 0.00017 0.00017 2.65707 R9 2.05389 0.00003 0.00000 0.00009 0.00009 2.05397 R10 2.65691 0.00008 0.00000 0.00017 0.00017 2.65707 R11 3.91557 0.00007 0.00000 0.00059 0.00059 3.91616 R12 2.05389 0.00003 0.00000 0.00009 0.00009 2.05397 R13 4.44549 0.00000 0.00000 0.00002 0.00002 4.44552 A1 2.09399 0.00004 0.00000 0.00018 0.00018 2.09417 A2 2.09426 0.00008 0.00000 0.00051 0.00051 2.09477 A3 2.09494 -0.00011 0.00000 -0.00069 -0.00069 2.09425 A4 2.08680 -0.00008 0.00000 -0.00033 -0.00033 2.08647 A5 2.09819 0.00004 0.00000 0.00016 0.00016 2.09836 A6 2.09819 0.00004 0.00000 0.00016 0.00016 2.09836 A7 2.09399 0.00004 0.00000 0.00018 0.00018 2.09417 A8 2.09426 0.00008 0.00000 0.00051 0.00051 2.09477 A9 2.09494 -0.00011 0.00000 -0.00069 -0.00069 2.09425 A10 2.12879 0.00001 0.00000 0.00004 0.00004 2.12884 A11 2.05312 0.00001 0.00000 0.00008 0.00008 2.05319 A12 2.10127 -0.00002 0.00000 -0.00012 -0.00012 2.10115 A13 2.03401 -0.00002 0.00000 -0.00012 -0.00012 2.03389 A14 2.12459 0.00001 0.00000 0.00006 0.00006 2.12465 A15 2.12459 0.00001 0.00000 0.00006 0.00006 2.12465 A16 2.12879 0.00001 0.00000 0.00004 0.00004 2.12884 A17 2.05312 0.00001 0.00000 0.00008 0.00008 2.05319 A18 2.10127 -0.00002 0.00000 -0.00012 -0.00012 2.10115 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 0.000120 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.225303D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -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) 1.3907 -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) 2.072 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R13 R(8,9) 2.3525 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9766 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9923 -DE/DX = 0.0001 ! ! A3 A(6,1,13) 120.0312 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.5647 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 120.2177 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9766 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9923 -DE/DX = 0.0001 ! ! A9 A(4,3,11) 120.0312 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 121.9709 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.635 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.5403 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7298 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.7298 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9709 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.635 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3941 -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 -0.000000 0.000000 0.000000 2 6 0 -0.000000 0.000000 1.390658 3 6 0 1.209593 0.000000 2.076817 4 6 0 2.410289 0.000000 1.370717 5 6 0 2.447392 0.000000 -0.034768 6 6 0 1.206595 0.000000 -0.695970 7 1 0 1.162189 0.000000 -1.781934 8 12 0 4.237873 -0.000000 -1.077592 9 35 0 6.270675 -0.000000 -2.261549 10 1 0 3.332949 0.000000 1.945163 11 1 0 1.217686 0.000000 3.161310 12 1 0 -0.936676 0.000000 1.936203 13 1 0 -0.939298 0.000000 -0.542135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390658 0.000000 3 C 2.403390 1.390658 0.000000 4 C 2.772789 2.410371 1.392927 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392927 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378761 3.859042 3.390717 2.168948 8 Mg 4.372731 4.904266 4.372731 3.055206 2.072029 9 Br 6.666031 7.256720 6.666031 5.300561 4.424483 10 H 3.859042 3.378761 2.127433 1.086871 2.168948 11 H 3.387719 2.148946 1.084523 2.151400 3.424484 12 H 2.150871 1.083966 2.150871 3.394400 3.916203 13 H 1.084523 2.148946 3.387719 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055206 3.155303 0.000000 9 Br 5.300561 5.130952 2.352454 0.000000 10 H 3.390717 4.313172 3.155303 5.130952 0.000000 11 H 3.857296 4.943555 5.204788 7.412159 2.439948 12 H 3.394400 4.269634 5.988232 8.340686 4.269634 13 H 2.151400 2.439948 5.204788 7.412159 4.943555 11 12 13 11 H 0.000000 12 H 2.478339 0.000000 13 H 4.285800 2.478339 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 -1.201695 -3.479448 2 6 0 -0.000000 -0.000000 -4.179347 3 6 0 0.000000 1.201695 -3.479448 4 6 0 -0.000000 1.195834 -2.086533 5 6 0 -0.000000 -0.000000 -1.347110 6 6 0 -0.000000 -1.195834 -2.086533 7 1 0 -0.000000 -2.156586 -1.578355 8 12 0 0.000000 0.000000 0.724919 9 35 0 0.000000 0.000000 3.077373 10 1 0 0.000000 2.156586 -1.578355 11 1 0 -0.000000 2.142900 -4.018265 12 1 0 -0.000000 -0.000000 -5.263313 13 1 0 -0.000000 -2.142900 -4.018265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686021 0.3506542 0.3305605 B after Tr= 0.000000 -0.000000 0.000000 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 Mg,5,B7,6,A6,1,D5,0 Br,8,B8,6,A7,1,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,6,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.39065793 B2=1.39065793 B3=1.39292733 B4=1.40597487 B5=1.39292733 B6=1.08687133 B7=2.072029 B8=2.352454 B9=1.08687133 B10=1.08452322 B11=1.083966 B12=1.08452322 A1=119.56469006 A2=119.97657167 A3=121.97093125 A4=119.97657167 A5=117.63496989 A6=121.72984795 A7=156.95781984 A8=120.39409886 A9=120.03117219 A10=120.21765497 A11=119.99225614 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1Mg1\ESSELMAN\01- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H5MgBr phenylmagnesium bromide\\0,1\C,0.,0.,0.\C,-0.0000000007,0.,1.3906579307\C,1.2095931104 ,0.,2.0768167941\C,2.4102887307,0.,1.3707172376\C,2.4473919618,0.,-0.0 347679733\C,1.2065951409,0.,-0.6959703458\H,1.1621885299,0.,-1.7819341 292\Mg,4.237873168,0.,-1.0775916531\Br,6.2706751585,0.,-2.261549376\H, 3.3329486407,0.,1.9451630371\H,1.2176862197,0.,3.1613098159\H,-0.93667 64426,0.,1.9362031006\H,-0.9392979397,0.,-0.5421346634\\Version=ES64L- G16RevC.01\State=1-A1\HF=-3006.0296953\RMSD=5.283e-09\RMSF=4.908e-05\D ipole=-0.7459677,0.,0.4344713\Quadrupole=-2.8088342,0.0822573,2.726576 9,0.,4.8790415,0.\PG=C02V [C2(H1C1C1Mg1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 3 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.8 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 08:43:57 2026. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385352/Gau-557207.chk" -------------------------------- C6H5MgBr phenylmagnesium bromide -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,-0.0000000007,0.,1.3906579307 C,0,1.2095931104,0.,2.0768167941 C,0,2.4102887307,0.,1.3707172376 C,0,2.4473919618,0.,-0.0347679733 C,0,1.2065951409,0.,-0.6959703458 H,0,1.1621885299,0.,-1.7819341292 Mg,0,4.237873168,0.,-1.0775916531 Br,0,6.2706751585,0.,-2.261549376 H,0,3.3329486407,0.,1.9451630371 H,0,1.2176862197,0.,3.1613098159 H,0,-0.9366764426,0.,1.9362031006 H,0,-0.9392979397,0.,-0.5421346634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 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) 1.3907 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) 2.072 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(8,9) 2.3525 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9766 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.9923 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.0312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5647 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.2177 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.2177 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9766 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.9923 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.0312 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9709 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 117.635 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.5403 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.7298 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.7298 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.9709 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 117.635 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.3941 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 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.000000 -0.000000 0.000000 2 6 0 -0.000000 0.000000 1.390658 3 6 0 1.209593 0.000000 2.076817 4 6 0 2.410289 0.000000 1.370717 5 6 0 2.447392 0.000000 -0.034768 6 6 0 1.206595 -0.000000 -0.695970 7 1 0 1.162189 -0.000000 -1.781934 8 12 0 4.237873 -0.000000 -1.077592 9 35 0 6.270675 -0.000000 -2.261549 10 1 0 3.332949 0.000000 1.945163 11 1 0 1.217686 0.000000 3.161310 12 1 0 -0.936676 0.000000 1.936203 13 1 0 -0.939298 -0.000000 -0.542135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390658 0.000000 3 C 2.403390 1.390658 0.000000 4 C 2.772789 2.410371 1.392927 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392927 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378761 3.859042 3.390717 2.168948 8 Mg 4.372731 4.904266 4.372731 3.055206 2.072029 9 Br 6.666031 7.256720 6.666031 5.300561 4.424483 10 H 3.859042 3.378761 2.127433 1.086871 2.168948 11 H 3.387719 2.148946 1.084523 2.151400 3.424484 12 H 2.150871 1.083966 2.150871 3.394400 3.916203 13 H 1.084523 2.148946 3.387719 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055206 3.155303 0.000000 9 Br 5.300561 5.130952 2.352454 0.000000 10 H 3.390717 4.313172 3.155303 5.130952 0.000000 11 H 3.857296 4.943555 5.204788 7.412159 2.439948 12 H 3.394400 4.269634 5.988232 8.340686 4.269634 13 H 2.151400 2.439948 5.204788 7.412159 4.943555 11 12 13 11 H 0.000000 12 H 2.478339 0.000000 13 H 4.285800 2.478339 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 -1.201695 -3.479448 2 6 0 -0.000000 -0.000000 -4.179347 3 6 0 0.000000 1.201695 -3.479448 4 6 0 0.000000 1.195834 -2.086533 5 6 0 -0.000000 -0.000000 -1.347110 6 6 0 -0.000000 -1.195834 -2.086533 7 1 0 -0.000000 -2.156586 -1.578355 8 12 0 0.000000 0.000000 0.724919 9 35 0 0.000000 0.000000 3.077373 10 1 0 0.000000 2.156586 -1.578355 11 1 0 0.000000 2.142900 -4.018265 12 1 0 -0.000000 -0.000000 -5.263313 13 1 0 -0.000000 -2.142900 -4.018265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7686021 0.3506542 0.3305605 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 494.6716489701 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= 3.06D-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-1704971/385352/Gau-557207.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) (A1) (A2) (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) (A1) (A2) (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) = -3006.02969535 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 0.15552049D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=975134512. 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= 4.07D-01 9.36D-02. 30 vectors produced by pass 3 Test12= 3.46D-14 3.33D-09 XBig12= 9.56D-03 1.60D-02. 30 vectors produced by pass 4 Test12= 3.46D-14 3.33D-09 XBig12= 8.28D-05 2.02D-03. 29 vectors produced by pass 5 Test12= 3.46D-14 3.33D-09 XBig12= 2.08D-07 1.14D-04. 18 vectors produced by pass 6 Test12= 3.46D-14 3.33D-09 XBig12= 2.75D-10 5.60D-06. 4 vectors produced by pass 7 Test12= 3.46D-14 3.33D-09 XBig12= 3.44D-13 1.06D-07. 1 vectors produced by pass 8 Test12= 3.46D-14 3.33D-09 XBig12= 1.00D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 202 with 30 vectors. Isotropic polarizability for W= 0.000000 116.60 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) (A1) (A2) (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) (A1) (A2) (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 -- -482.78324 -62.43839 -56.25620 -56.25516 -56.25513 Alpha occ. eigenvalues -- -46.82644 -10.17827 -10.17826 -10.17793 -10.17623 Alpha occ. eigenvalues -- -10.17614 -10.16142 -8.65719 -6.48261 -6.47862 Alpha occ. eigenvalues -- -6.47856 -3.13106 -2.59399 -2.59276 -2.59271 Alpha occ. eigenvalues -- -2.58949 -2.58949 -1.87902 -1.87844 -1.87162 Alpha occ. eigenvalues -- -0.85564 -0.75003 -0.74176 -0.73890 -0.60564 Alpha occ. eigenvalues -- -0.59639 -0.51989 -0.45421 -0.45116 -0.42520 Alpha occ. eigenvalues -- -0.39568 -0.37181 -0.34661 -0.33573 -0.28814 Alpha occ. eigenvalues -- -0.28793 -0.27205 -0.26001 -0.25946 Alpha virt. eigenvalues -- -0.05728 -0.03813 -0.02439 -0.01983 -0.00205 Alpha virt. eigenvalues -- -0.00137 0.01526 0.01813 0.02686 0.03124 Alpha virt. eigenvalues -- 0.03707 0.04048 0.05852 0.06199 0.06452 Alpha virt. eigenvalues -- 0.07556 0.07875 0.07895 0.08906 0.09086 Alpha virt. eigenvalues -- 0.09380 0.11090 0.11216 0.11432 0.11884 Alpha virt. eigenvalues -- 0.12184 0.13035 0.13362 0.14419 0.15504 Alpha virt. eigenvalues -- 0.16678 0.16789 0.16834 0.17111 0.17700 Alpha virt. eigenvalues -- 0.18540 0.19193 0.19974 0.20117 0.20652 Alpha virt. eigenvalues -- 0.21256 0.22151 0.22867 0.23443 0.23463 Alpha virt. eigenvalues -- 0.24696 0.24961 0.26080 0.27063 0.27363 Alpha virt. eigenvalues -- 0.27992 0.31127 0.32121 0.32423 0.33457 Alpha virt. eigenvalues -- 0.35741 0.37084 0.37985 0.41333 0.41522 Alpha virt. eigenvalues -- 0.43746 0.44022 0.45327 0.47446 0.48036 Alpha virt. eigenvalues -- 0.49712 0.51138 0.51938 0.51997 0.52220 Alpha virt. eigenvalues -- 0.53264 0.54066 0.55504 0.56127 0.58169 Alpha virt. eigenvalues -- 0.60124 0.60396 0.61144 0.61994 0.62884 Alpha virt. eigenvalues -- 0.64677 0.64791 0.65056 0.66180 0.68443 Alpha virt. eigenvalues -- 0.69645 0.69694 0.73643 0.73820 0.73888 Alpha virt. eigenvalues -- 0.73889 0.75077 0.76926 0.77987 0.78537 Alpha virt. eigenvalues -- 0.78764 0.80676 0.80963 0.81580 0.81805 Alpha virt. eigenvalues -- 0.82793 0.84301 0.84991 0.86027 0.91800 Alpha virt. eigenvalues -- 0.94536 0.97815 0.98274 1.03910 1.05435 Alpha virt. eigenvalues -- 1.12142 1.12602 1.13734 1.15187 1.22441 Alpha virt. eigenvalues -- 1.22811 1.23568 1.24088 1.31269 1.32118 Alpha virt. eigenvalues -- 1.32984 1.33841 1.35426 1.35867 1.35883 Alpha virt. eigenvalues -- 1.49426 1.51729 1.52920 1.55507 1.57555 Alpha virt. eigenvalues -- 1.58717 1.58904 1.65742 1.70152 1.73507 Alpha virt. eigenvalues -- 1.77826 1.83770 1.84735 1.88075 1.89946 Alpha virt. eigenvalues -- 1.93604 1.95349 1.98876 2.04252 2.04510 Alpha virt. eigenvalues -- 2.05669 2.07620 2.15494 2.16679 2.21332 Alpha virt. eigenvalues -- 2.32475 2.33836 2.45404 2.51942 2.64230 Alpha virt. eigenvalues -- 2.66357 2.66378 2.69486 2.74295 2.76028 Alpha virt. eigenvalues -- 2.76176 2.83141 2.83979 2.83985 2.84052 Alpha virt. eigenvalues -- 2.85289 2.95897 3.00703 3.06443 3.09268 Alpha virt. eigenvalues -- 3.10253 3.13105 3.15567 3.20850 3.21792 Alpha virt. eigenvalues -- 3.22502 3.29402 3.29870 3.30686 3.31724 Alpha virt. eigenvalues -- 3.36001 3.38927 3.38959 3.43555 3.44410 Alpha virt. eigenvalues -- 3.46995 3.53571 3.56923 3.57192 3.58125 Alpha virt. eigenvalues -- 3.59710 3.60285 3.61871 3.65319 3.74239 Alpha virt. eigenvalues -- 3.74768 3.74788 3.81581 3.82805 3.86839 Alpha virt. eigenvalues -- 3.87612 3.91931 3.93310 3.94986 3.98150 Alpha virt. eigenvalues -- 4.03098 4.44063 4.51840 4.61726 4.78109 Alpha virt. eigenvalues -- 4.82034 5.24933 5.76426 5.88052 6.13181 Alpha virt. eigenvalues -- 6.21282 6.21865 6.30118 6.32658 6.32952 Alpha virt. eigenvalues -- 6.87912 7.59225 7.59766 7.71491 23.62827 Alpha virt. eigenvalues -- 23.98145 23.98696 24.02528 24.08244 24.10966 Alpha virt. eigenvalues -- 48.09543 103.27650 289.80700 289.81224 289.93098 Alpha virt. eigenvalues -- 1020.92513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.440923 0.341854 0.254393 -0.260463 0.123939 0.048315 2 C 0.341854 5.284112 0.341854 0.069486 -0.527002 0.069486 3 C 0.254393 0.341854 5.440923 0.048315 0.123939 -0.260463 4 C -0.260463 0.069486 0.048315 5.713831 0.094950 -0.091968 5 C 0.123939 -0.527002 0.123939 0.094950 6.779005 0.094950 6 C 0.048315 0.069486 -0.260463 -0.091968 0.094950 5.713831 7 H -0.109216 0.028386 -0.018321 0.000443 -0.123554 0.524540 8 Mg 0.023177 0.136228 0.023177 0.199415 -0.979966 0.199415 9 Br 0.004866 0.006185 0.004866 0.031594 -0.252055 0.031594 10 H -0.018321 0.028386 -0.109216 0.524540 -0.123554 0.000443 11 H 0.021092 -0.078618 0.414021 -0.062069 0.040866 -0.002674 12 H -0.076100 0.439043 -0.076100 0.031063 -0.013802 0.031063 13 H 0.414021 -0.078618 0.021092 -0.002674 0.040866 -0.062069 7 8 9 10 11 12 1 C -0.109216 0.023177 0.004866 -0.018321 0.021092 -0.076100 2 C 0.028386 0.136228 0.006185 0.028386 -0.078618 0.439043 3 C -0.018321 0.023177 0.004866 -0.109216 0.414021 -0.076100 4 C 0.000443 0.199415 0.031594 0.524540 -0.062069 0.031063 5 C -0.123554 -0.979966 -0.252055 -0.123554 0.040866 -0.013802 6 C 0.524540 0.199415 0.031594 0.000443 -0.002674 0.031063 7 H 0.630995 0.000745 -0.000408 -0.000198 0.000147 -0.000560 8 Mg 0.000745 11.409835 0.462326 0.000745 -0.001040 -0.000736 9 Br -0.000408 0.462326 35.282186 -0.000408 -0.000022 -0.000016 10 H -0.000198 0.000745 -0.000408 0.630995 -0.005434 -0.000560 11 H 0.000147 -0.001040 -0.000022 -0.005434 0.597758 -0.006022 12 H -0.000560 -0.000736 -0.000016 -0.000560 -0.006022 0.596180 13 H -0.005434 -0.001040 -0.000022 0.000147 -0.000401 -0.006022 13 1 C 0.414021 2 C -0.078618 3 C 0.021092 4 C -0.002674 5 C 0.040866 6 C -0.062069 7 H -0.005434 8 Mg -0.001040 9 Br -0.000022 10 H 0.000147 11 H -0.000401 12 H -0.006022 13 H 0.597758 Mulliken charges: 1 1 C -0.208481 2 C -0.060782 3 C -0.208481 4 C -0.296465 5 C 0.721415 6 C -0.296465 7 H 0.072435 8 Mg 0.527716 9 Br -0.570686 10 H 0.072435 11 H 0.082396 12 H 0.082568 13 H 0.082396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.126085 2 C 0.021786 3 C -0.126085 4 C -0.224030 5 C 0.721415 6 C -0.224030 8 Mg 0.527716 9 Br -0.570686 APT charges: 1 1 C -0.032479 2 C -0.035151 3 C -0.032479 4 C -0.065453 5 C -0.305497 6 C -0.065453 7 H 0.004388 8 Mg 1.127227 9 Br -0.651288 10 H 0.004388 11 H 0.012996 12 H 0.025807 13 H 0.012996 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019484 2 C -0.009344 3 C -0.019484 4 C -0.061065 5 C -0.305497 6 C -0.061065 8 Mg 1.127227 9 Br -0.651288 Electronic spatial extent (au): = 2894.8705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.1942 Tot= 2.1942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6823 YY= -59.3034 ZZ= -74.3930 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1106 YY= 7.4895 ZZ= -7.6001 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 34.5181 XYY= -0.0000 XXY= 0.0000 XXZ= 45.7810 XZZ= -0.0000 YZZ= 0.0000 YYZ= 25.1172 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.8538 YYYY= -320.1770 ZZZZ= -3024.6284 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.0719 XXZZ= -582.2324 YYZZ= -551.3981 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.946716489701D+02 E-N=-8.160700971741D+03 KE= 3.001693708168D+03 Symmetry A1 KE= 2.177271723605D+03 Symmetry A2 KE= 4.524452320974D+01 Symmetry B1 KE= 3.524940561156D+02 Symmetry B2 KE= 4.266834052378D+02 Exact polarizability: 74.811 0.000 109.409 -0.000 0.000 165.571 Approx polarizability: 115.353 0.000 181.923 -0.000 -0.000 224.813 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 --- -9.8862 -3.2165 -1.9722 -0.0092 0.0079 0.0116 Low frequencies --- 41.7030 50.6314 163.1430 Diagonal vibrational polarizability: 87.1183202 102.3815130 15.8606238 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 -- 41.6991 50.6306 163.1430 Red. masses -- 6.9035 8.0597 7.4252 Frc consts -- 0.0071 0.0122 0.1164 IR Inten -- 5.0158 4.2601 36.6455 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 0.24 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 -- 181.9632 183.6542 392.4741 Red. masses -- 8.6418 12.0972 2.7193 Frc consts -- 0.1686 0.2404 0.2468 IR Inten -- 29.9517 0.6539 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 -0.22 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 -0.22 -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 -- 439.5244 471.4192 635.4784 Red. masses -- 3.7346 17.3288 6.4467 Frc consts -- 0.4251 2.2690 1.5339 IR Inten -- 13.4181 116.7770 0.0077 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 0.35 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 -- 676.9544 713.4291 731.0601 Red. masses -- 7.0093 1.3551 2.5556 Frc consts -- 1.8925 0.4064 0.8047 IR Inten -- 12.1175 53.3706 12.9541 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 0.08 -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 0.08 -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 0.30 0.00 -0.00 0.63 -0.00 -0.00 12 1 -0.00 -0.00 0.32 0.58 -0.00 0.00 0.23 0.00 0.00 13 1 -0.00 -0.07 -0.38 0.30 0.00 -0.00 0.63 0.00 0.00 13 14 15 A2 B1 A2 Frequencies -- 866.0027 917.5098 977.7181 Red. masses -- 1.2511 1.3140 1.4134 Frc consts -- 0.5528 0.6517 0.7961 IR Inten -- 0.0000 0.0098 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 -0.01 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 -0.01 -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 -0.03 -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 0.11 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 0.11 0.00 0.00 -0.47 0.00 -0.00 16 17 18 B1 A1 A1 Frequencies -- 999.0844 1014.1886 1039.1513 Red. masses -- 1.2875 6.2952 4.9490 Frc consts -- 0.7572 3.8150 3.1486 IR Inten -- 0.0008 6.4745 0.7151 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 0.25 -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 0.25 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 0.59 -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 -- 1084.9114 1085.4654 1184.0131 Red. masses -- 1.8567 2.1404 1.1437 Frc consts -- 1.2876 1.4858 0.9447 IR Inten -- 0.5959 9.5903 0.0317 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 -- 1218.8110 1278.3056 1363.2867 Red. masses -- 1.1789 5.2615 1.3823 Frc consts -- 1.0318 5.0656 1.5137 IR Inten -- 0.3841 4.4032 2.0390 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 0.04 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 -0.04 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 -- 1454.3312 1514.1081 1600.5375 Red. masses -- 1.8920 1.8886 4.3709 Frc consts -- 2.3578 2.5509 6.5971 IR Inten -- 9.7748 0.1998 0.0041 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 0.10 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 -- 1611.6514 3120.0826 3121.0886 Red. masses -- 4.9128 1.0875 1.0879 Frc consts -- 7.5184 6.2374 6.2436 IR Inten -- 0.0001 1.2079 26.9405 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 -- 3154.3778 3163.2687 3178.3209 Red. masses -- 1.0875 1.0920 1.0967 Frc consts -- 6.3755 6.4380 6.5276 IR Inten -- 0.0834 34.8075 25.2571 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 -- 312.855900 5146.783041 5459.638942 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) 0.27685 0.01683 0.01586 Rotational constants (GHZ): 5.76860 0.35065 0.33056 Zero-point vibrational energy 237026.0 (Joules/Mol) 56.65056 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.00 72.85 234.73 261.80 264.24 (Kelvin) 564.68 632.38 678.27 914.31 973.99 1026.47 1051.83 1245.98 1320.09 1406.72 1437.46 1459.19 1495.11 1560.95 1561.74 1703.53 1753.60 1839.20 1961.47 2092.46 2178.46 2302.82 2318.81 4489.10 4490.55 4538.45 4551.24 4572.89 Zero-point correction= 0.090278 (Hartree/Particle) Thermal correction to Energy= 0.098281 Thermal correction to Enthalpy= 0.099225 Thermal correction to Gibbs Free Energy= 0.055262 Sum of electronic and zero-point Energies= -3005.939417 Sum of electronic and thermal Energies= -3005.931414 Sum of electronic and thermal Enthalpies= -3005.930470 Sum of electronic and thermal Free Energies= -3005.974433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.672 27.162 92.529 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.469 Rotational 0.889 2.981 29.176 Vibrational 59.895 21.201 21.883 Vibration 1 0.594 1.981 5.177 Vibration 2 0.595 1.977 4.793 Vibration 3 0.623 1.888 2.513 Vibration 4 0.630 1.864 2.308 Vibration 5 0.631 1.862 2.291 Vibration 6 0.760 1.486 0.991 Vibration 7 0.800 1.384 0.828 Vibration 8 0.828 1.313 0.734 Q Log10(Q) Ln(Q) Total Bot 0.381271D-25 -25.418766 -58.528872 Total V=0 0.127757D+17 16.106386 37.086325 Vib (Bot) 0.757254D-39 -39.120758 -90.078875 Vib (Bot) 1 0.496115D+01 0.695582 1.601638 Vib (Bot) 2 0.408271D+01 0.610948 1.406761 Vib (Bot) 3 0.123798D+01 0.092715 0.213483 Vib (Bot) 4 0.110305D+01 0.042594 0.098076 Vib (Bot) 5 0.109224D+01 0.038319 0.088233 Vib (Bot) 6 0.456622D+00 -0.340443 -0.783899 Vib (Bot) 7 0.393462D+00 -0.405097 -0.932770 Vib (Bot) 8 0.357372D+00 -0.446879 -1.028977 Vib (V=0) 0.253743D+03 2.404394 5.536322 Vib (V=0) 1 0.548628D+01 0.739278 1.702251 Vib (V=0) 2 0.461321D+01 0.664003 1.528924 Vib (V=0) 3 0.183514D+01 0.263669 0.607121 Vib (V=0) 4 0.171108D+01 0.233270 0.537124 Vib (V=0) 5 0.170125D+01 0.230767 0.531361 Vib (V=0) 6 0.117713D+01 0.070824 0.163078 Vib (V=0) 7 0.113625D+01 0.055473 0.127732 Vib (V=0) 8 0.111459D+01 0.047113 0.108482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.948756D+08 7.977155 18.368077 Rotational 0.530686D+06 5.724838 13.181926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036464 -0.000000000 0.000020241 2 6 -0.000174893 0.000000000 0.000101862 3 6 -0.000035597 -0.000000000 0.000021729 4 6 -0.000000395 0.000000000 0.000101615 5 6 0.000044718 -0.000000000 -0.000026045 6 6 -0.000088580 0.000000000 -0.000049794 7 1 0.000013984 -0.000000000 -0.000030523 8 12 0.000062546 0.000000000 -0.000036428 9 35 0.000001797 0.000000000 -0.000001047 10 1 0.000033449 -0.000000000 0.000002897 11 1 0.000092889 0.000000000 -0.000016180 12 1 0.000026640 -0.000000000 -0.000015516 13 1 0.000059905 0.000000000 -0.000072812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174893 RMS 0.000049094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120332 RMS 0.000042791 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 --- 0.00754 0.01555 0.01651 0.01728 0.02263 Eigenvalues --- 0.02369 0.02386 0.02592 0.02739 0.02805 Eigenvalues --- 0.02968 0.04861 0.10090 0.10921 0.10930 Eigenvalues --- 0.11593 0.12363 0.12582 0.13150 0.19107 Eigenvalues --- 0.19352 0.19525 0.26467 0.34206 0.34360 Eigenvalues --- 0.35237 0.35259 0.35552 0.39251 0.39995 Eigenvalues --- 0.44843 0.45107 0.49557 Angle between quadratic step and forces= 29.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036375 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00012 0.00000 0.00023 0.00023 2.62819 R2 2.63225 0.00004 0.00000 0.00008 0.00008 2.63233 R3 2.04945 -0.00002 0.00000 -0.00004 -0.00004 2.04942 R4 2.62796 0.00012 0.00000 0.00023 0.00023 2.62819 R5 2.04840 -0.00003 0.00000 -0.00012 -0.00012 2.04828 R6 2.63225 0.00004 0.00000 0.00008 0.00008 2.63233 R7 2.04945 -0.00002 0.00000 -0.00004 -0.00004 2.04942 R8 2.65691 0.00008 0.00000 0.00017 0.00017 2.65708 R9 2.05389 0.00003 0.00000 0.00008 0.00008 2.05397 R10 2.65691 0.00008 0.00000 0.00017 0.00017 2.65708 R11 3.91557 0.00007 0.00000 0.00063 0.00063 3.91620 R12 2.05389 0.00003 0.00000 0.00008 0.00008 2.05397 R13 4.44549 0.00000 0.00000 -0.00001 -0.00001 4.44549 A1 2.09399 0.00004 0.00000 0.00025 0.00025 2.09424 A2 2.09426 0.00008 0.00000 0.00067 0.00067 2.09493 A3 2.09494 -0.00011 0.00000 -0.00092 -0.00092 2.09402 A4 2.08680 -0.00008 0.00000 -0.00044 -0.00044 2.08636 A5 2.09819 0.00004 0.00000 0.00022 0.00022 2.09841 A6 2.09819 0.00004 0.00000 0.00022 0.00022 2.09841 A7 2.09399 0.00004 0.00000 0.00025 0.00025 2.09424 A8 2.09426 0.00008 0.00000 0.00067 0.00067 2.09493 A9 2.09494 -0.00011 0.00000 -0.00092 -0.00092 2.09402 A10 2.12879 0.00001 0.00000 0.00009 0.00009 2.12888 A11 2.05312 0.00001 0.00000 0.00003 0.00003 2.05315 A12 2.10127 -0.00002 0.00000 -0.00012 -0.00012 2.10115 A13 2.03401 -0.00002 0.00000 -0.00024 -0.00024 2.03378 A14 2.12459 0.00001 0.00000 0.00012 0.00012 2.12470 A15 2.12459 0.00001 0.00000 0.00012 0.00012 2.12470 A16 2.12879 0.00001 0.00000 0.00009 0.00009 2.12888 A17 2.05312 0.00001 0.00000 0.00003 0.00003 2.05315 A18 2.10127 -0.00002 0.00000 -0.00012 -0.00012 2.10115 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 0.000120 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.714406D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -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) 1.3907 -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) 2.072 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R13 R(8,9) 2.3525 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9766 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.9923 -DE/DX = 0.0001 ! ! A3 A(6,1,13) 120.0312 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 119.5647 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 120.2177 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9766 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.9923 -DE/DX = 0.0001 ! ! A9 A(4,3,11) 120.0312 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 121.9709 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.635 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.5403 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.7298 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.7298 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.9709 -DE/DX = 0.0 ! ! A17 A(1,6,7) 117.635 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3941 -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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.863269D+00 0.219421D+01 0.731910D+01 x -0.745968D+00 -0.189606D+01 -0.632458D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.434472D+00 0.110432D+01 0.368360D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116597D+03 0.172779D+02 0.192242D+02 aniso 0.793364D+02 0.117564D+02 0.130808D+02 xx 0.151345D+03 0.224271D+02 0.249535D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.748109D+02 0.110858D+02 0.123346D+02 zx -0.244247D+02 -0.361936D+01 -0.402708D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.123635D+03 0.183208D+02 0.203846D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 2.27087443 -0.00000000 1.32261742 6 4.54174887 0.00000000 -0.00000000 6 4.53067319 0.00000000 -2.63222787 6 2.27087443 -0.00000000 -4.02953483 6 0.01107568 -0.00000000 -2.63222787 1 -1.80448247 -0.00000000 -3.59254511 12 2.27087443 -0.00000000 -7.94510216 35 2.27087443 -0.00000000 -12.39059594 1 6.34623134 0.00000000 -3.59254511 1 6.32036855 0.00000000 1.01821656 1 2.27087443 -0.00000000 3.37101629 1 -1.77861968 -0.00000000 1.01821656 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.863269D+00 0.219421D+01 0.731910D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.863269D+00 0.219421D+01 0.731910D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116597D+03 0.172779D+02 0.192242D+02 aniso 0.793364D+02 0.117564D+02 0.130808D+02 xx 0.109409D+03 0.162128D+02 0.180391D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.748109D+02 0.110858D+02 0.123346D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.165571D+03 0.245351D+02 0.272989D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1Mg1\ESSELMAN\01- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C6H5MgBr phenylmagnesium bromide\\0,1\C,0.,0.,0.\C,-0 .0000000007,0.,1.3906579307\C,1.2095931104,0.,2.0768167941\C,2.4102887 307,0.,1.3707172376\C,2.4473919618,0.,-0.0347679733\C,1.2065951409,0., -0.6959703458\H,1.1621885299,0.,-1.7819341292\Mg,4.237873168,0.,-1.077 5916531\Br,6.2706751585,0.,-2.261549376\H,3.3329486407,0.,1.9451630371 \H,1.2176862197,0.,3.1613098159\H,-0.9366764426,0.,1.9362031006\H,-0.9 392979397,0.,-0.5421346634\\Version=ES64L-G16RevC.01\State=1-A1\HF=-30 06.0296953\RMSD=1.584e-09\RMSF=4.909e-05\ZeroPoint=0.0902784\Thermal=0 .0982812\ETot=-3005.9314142\HTot=-3005.93047\GTot=-3005.9744333\Dipole =-0.745968,0.,0.4344715\DipoleDeriv=-0.0010761,0.,0.1081904,0.,-0.0917 832,0.,0.0359638,0.,-0.0045786,0.046696,0.,-0.055931,0.,-0.1353888,0., -0.0559309,0.,-0.0167593,-0.0655917,0.,-0.0006336,0.,-0.0917832,0.,0.0 71593,0.,0.059937,-0.1052067,0.,0.258224,0.,-0.1530995,0.,-0.0481947,0 .,0.0619467,-0.2064814,0.,-0.1064338,0.,-0.3827759,0.,-0.1064338,0.,-0 .3272336,-0.0688838,0.,-0.02759,0.,-0.1530995,0.,0.2788287,0.,0.025623 6,0.0460942,0.,0.0099509,0.,0.098247,0.,-0.0428999,0.,-0.1311771,1.467 1668,0.,-0.3726943,0.,0.8701793,0.,-0.3726943,0.,1.0443346,-0.8986394, 0.,0.2615087,0.,-0.4532754,0.,0.2615087,0.,-0.6019503,-0.07388,0.,-0.1 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was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 13 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.2 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 08:44:51 2026.