Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122277/Gau-1321010.inp" -scrdir="/scratch/webmo-1704971/122277/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1321011. 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). 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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 10-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=2,25=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 1.4245 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 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 1.424500 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 479.9008545575 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= 4.07D-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) = -3006.02057542 A.U. after 13 cycles NFock= 13 Conv=0.34D-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) (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) (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 -- -482.77800 -62.43270 -56.25074 -56.24942 -56.24940 Alpha occ. eigenvalues -- -46.84166 -10.19024 -10.18960 -10.18953 -10.18908 Alpha occ. eigenvalues -- -10.18902 -10.17423 -8.65113 -6.47692 -6.47233 Alpha occ. eigenvalues -- -6.47228 -3.14339 -2.58812 -2.58679 -2.58673 Alpha occ. eigenvalues -- -2.58306 -2.58306 -1.89152 -1.89094 -1.88354 Alpha occ. eigenvalues -- -0.84523 -0.74713 -0.73739 -0.72857 -0.60810 Alpha occ. eigenvalues -- -0.59342 -0.51705 -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 -0.25880 Alpha virt. eigenvalues -- -0.06765 -0.04351 -0.03025 -0.02987 -0.00758 Alpha virt. eigenvalues -- -0.00291 0.01344 0.01517 0.02537 0.02889 Alpha virt. eigenvalues -- 0.03637 0.03865 0.05577 0.06177 0.06217 Alpha virt. eigenvalues -- 0.07458 0.07750 0.07792 0.08816 0.09183 Alpha virt. eigenvalues -- 0.09430 0.10429 0.11063 0.11146 0.11605 Alpha virt. eigenvalues -- 0.11728 0.12449 0.12941 0.14048 0.15077 Alpha virt. eigenvalues -- 0.16173 0.16331 0.16370 0.17014 0.17370 Alpha virt. eigenvalues -- 0.17868 0.18801 0.19545 0.19768 0.19930 Alpha virt. eigenvalues -- 0.20888 0.21637 0.22259 0.22375 0.22968 Alpha virt. eigenvalues -- 0.24232 0.24250 0.25439 0.26743 0.26761 Alpha virt. eigenvalues -- 0.27442 0.30384 0.30682 0.30707 0.31966 Alpha virt. eigenvalues -- 0.35758 0.35923 0.37254 0.40025 0.41611 Alpha virt. eigenvalues -- 0.43438 0.43634 0.45332 0.46694 0.47299 Alpha virt. eigenvalues -- 0.47523 0.50491 0.50733 0.50762 0.51979 Alpha virt. eigenvalues -- 0.53164 0.53334 0.53640 0.55417 0.57816 Alpha virt. eigenvalues -- 0.59888 0.60072 0.60753 0.61062 0.61585 Alpha virt. eigenvalues -- 0.63703 0.63752 0.63861 0.65265 0.66859 Alpha virt. eigenvalues -- 0.68637 0.69649 0.71121 0.72477 0.73229 Alpha virt. eigenvalues -- 0.73327 0.74402 0.75148 0.76684 0.76699 Alpha virt. eigenvalues -- 0.77816 0.78733 0.79498 0.79615 0.80043 Alpha virt. eigenvalues -- 0.81844 0.82264 0.83112 0.85691 0.88765 Alpha virt. eigenvalues -- 0.92453 0.96806 0.97324 0.99525 1.01712 Alpha virt. eigenvalues -- 1.10818 1.11405 1.13172 1.13252 1.20648 Alpha virt. eigenvalues -- 1.20974 1.21790 1.23615 1.29083 1.29886 Alpha virt. eigenvalues -- 1.30685 1.31042 1.32356 1.33783 1.34032 Alpha virt. eigenvalues -- 1.48955 1.50358 1.51228 1.52784 1.54218 Alpha virt. eigenvalues -- 1.55951 1.56299 1.65344 1.66225 1.69651 Alpha virt. eigenvalues -- 1.75619 1.84131 1.84867 1.86106 1.88814 Alpha virt. eigenvalues -- 1.92633 1.94236 1.96260 2.04024 2.04295 Alpha virt. eigenvalues -- 2.06116 2.06308 2.11941 2.14111 2.20679 Alpha virt. eigenvalues -- 2.29213 2.30632 2.40394 2.50606 2.60801 Alpha virt. eigenvalues -- 2.62120 2.62528 2.68614 2.73484 2.74645 Alpha virt. eigenvalues -- 2.74924 2.81163 2.81867 2.82020 2.82660 Alpha virt. eigenvalues -- 2.83352 2.89814 2.97015 3.07117 3.07511 Alpha virt. eigenvalues -- 3.10614 3.11891 3.16024 3.19783 3.20087 Alpha virt. eigenvalues -- 3.21749 3.29744 3.30860 3.31241 3.31962 Alpha virt. eigenvalues -- 3.32200 3.35334 3.39007 3.40559 3.46504 Alpha virt. eigenvalues -- 3.47658 3.51103 3.54180 3.55264 3.55595 Alpha virt. eigenvalues -- 3.56322 3.56644 3.61058 3.63486 3.69093 Alpha virt. eigenvalues -- 3.72734 3.73773 3.76265 3.78955 3.83842 Alpha virt. eigenvalues -- 3.83936 3.88524 3.92479 3.93974 3.96203 Alpha virt. eigenvalues -- 3.99098 4.38384 4.45112 4.54863 4.69710 Alpha virt. eigenvalues -- 4.74765 5.13428 5.74858 5.85757 6.09257 Alpha virt. eigenvalues -- 6.21707 6.22152 6.29170 6.31423 6.32828 Alpha virt. eigenvalues -- 6.83892 7.59544 7.60048 7.68232 23.62934 Alpha virt. eigenvalues -- 23.89937 23.91249 23.97375 24.01365 24.01782 Alpha virt. eigenvalues -- 48.05646 103.22287 289.80912 289.81399 289.89336 Alpha virt. eigenvalues -- 1020.87337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266780 0.403367 0.160951 -0.174311 0.069747 0.167319 2 C 0.403367 5.174026 0.403367 0.043339 -0.410278 0.043339 3 C 0.160951 0.403367 5.266780 0.167319 0.069747 -0.174311 4 C -0.174311 0.043339 0.167319 5.585357 0.213262 -0.146424 5 C 0.069747 -0.410278 0.069747 0.213262 6.167220 0.213262 6 C 0.167319 0.043339 -0.174311 -0.146424 0.213262 5.585357 7 H -0.092483 0.019811 -0.011831 -0.004418 -0.104711 0.502745 8 Mg 0.019915 0.104271 0.019915 0.168661 -0.726228 0.168661 9 Br 0.002599 0.003876 0.002599 0.022484 -0.178387 0.022484 10 H -0.011831 0.019811 -0.092483 0.502745 -0.104711 -0.004418 11 H 0.018568 -0.067892 0.402891 -0.054604 0.033841 -0.002902 12 H -0.066731 0.428113 -0.066731 0.024327 -0.008665 0.024327 13 H 0.402891 -0.067892 0.018568 -0.002902 0.033841 -0.054604 7 8 9 10 11 12 1 C -0.092483 0.019915 0.002599 -0.011831 0.018568 -0.066731 2 C 0.019811 0.104271 0.003876 0.019811 -0.067892 0.428113 3 C -0.011831 0.019915 0.002599 -0.092483 0.402891 -0.066731 4 C -0.004418 0.168661 0.022484 0.502745 -0.054604 0.024327 5 C -0.104711 -0.726228 -0.178387 -0.104711 0.033841 -0.008665 6 C 0.502745 0.168661 0.022484 -0.004418 -0.002902 0.024327 7 H 0.614050 -0.002371 -0.000323 -0.000159 0.000121 -0.000455 8 Mg -0.002371 11.314657 0.396892 -0.002371 -0.000655 -0.000656 9 Br -0.000323 0.396892 35.318273 -0.000323 -0.000009 -0.000010 10 H -0.000159 -0.002371 -0.000323 0.614050 -0.003754 -0.000455 11 H 0.000121 -0.000655 -0.000009 -0.003754 0.589949 -0.005096 12 H -0.000455 -0.000656 -0.000010 -0.000455 -0.005096 0.585817 13 H -0.003754 -0.000655 -0.000009 0.000121 -0.000332 -0.005096 13 1 C 0.402891 2 C -0.067892 3 C 0.018568 4 C -0.002902 5 C 0.033841 6 C -0.054604 7 H -0.003754 8 Mg -0.000655 9 Br -0.000009 10 H 0.000121 11 H -0.000332 12 H -0.005096 13 H 0.589949 Mulliken charges: 1 1 C -0.166781 2 C -0.097257 3 C -0.166781 4 C -0.344834 5 C 0.732059 6 C -0.344834 7 H 0.083778 8 Mg 0.539964 9 Br -0.590148 10 H 0.083778 11 H 0.089872 12 H 0.091311 13 H 0.089872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076909 2 C -0.005946 3 C -0.076909 4 C -0.261056 5 C 0.732059 6 C -0.261056 8 Mg 0.539964 9 Br -0.590148 Electronic spatial extent (au): = 3070.0091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.8621 Tot= 2.8621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4312 YY= -59.1703 ZZ= -76.6861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3313 YY= 8.5922 ZZ= -8.9236 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 24.9507 XYY= -0.0000 XXY= -0.0000 XXZ= 47.8167 XZZ= -0.0000 YZZ= -0.0000 YYZ= 24.3995 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2006 YYYY= -330.4792 ZZZZ= -3227.0889 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -81.3479 XXZZ= -624.3908 YYZZ= -584.4946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.799008545575D+02 E-N=-8.130622007243D+03 KE= 3.001105253303D+03 Symmetry A1 KE= 2.176886899076D+03 Symmetry A2 KE= 4.522715403083D+01 Symmetry B1 KE= 3.524974610735D+02 Symmetry B2 KE= 4.264937391228D+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 0.017829395 -0.000000000 0.010215048 2 6 0.021003348 0.000000000 -0.012126289 3 6 0.000068207 -0.000000000 -0.020548234 4 6 -0.028002726 0.000000000 -0.009548455 5 6 0.004868671 -0.000000000 -0.002810928 6 6 -0.005732158 0.000000000 0.029025300 7 1 -0.002784664 -0.000000000 0.003868659 8 12 0.009323638 0.000000000 -0.005383005 9 35 -0.018554932 0.000000000 0.010712695 10 1 -0.004742689 -0.000000000 0.000477261 11 1 -0.000633939 0.000000000 -0.004052746 12 1 0.004165039 -0.000000000 -0.002404686 13 1 0.003192812 0.000000000 0.002575380 ------------------------------------------------------------------- Cartesian Forces: Max 0.029025300 RMS 0.009989857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029384521 RMS 0.009156846 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=-1.63950426D-02 EMin= 2.41078264D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.04922048 RMS(Int)= 0.00543006 Iteration 2 RMS(Cart)= 0.00532680 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000944 ClnCor: largest displacement from symmetrization is 6.16D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02938 0.00000 -0.06717 -0.06718 2.62473 R2 2.69191 -0.02634 0.00000 -0.05966 -0.05966 2.63226 R3 2.05980 -0.00405 0.00000 -0.01094 -0.01094 2.04887 R4 2.69191 -0.02938 0.00000 -0.06717 -0.06718 2.62473 R5 2.05980 -0.00481 0.00000 -0.01298 -0.01298 2.04682 R6 2.69191 -0.02634 0.00000 -0.05966 -0.05966 2.63226 R7 2.05980 -0.00405 0.00000 -0.01094 -0.01094 2.04887 R8 2.69191 -0.01882 0.00000 -0.04200 -0.04199 2.64993 R9 2.05980 -0.00387 0.00000 -0.01044 -0.01044 2.04936 R10 2.69191 -0.01882 0.00000 -0.04200 -0.04199 2.64993 R11 4.02512 -0.01066 0.00000 -0.08258 -0.08258 3.94254 R12 2.05980 -0.00387 0.00000 -0.01044 -0.01044 2.04936 R13 4.72432 -0.02143 0.00000 -0.24096 -0.24096 4.48335 A1 2.09440 0.00031 0.00000 -0.00073 -0.00075 2.09365 A2 2.09440 -0.00081 0.00000 -0.00327 -0.00327 2.09113 A3 2.09440 0.00050 0.00000 0.00401 0.00401 2.09841 A4 2.09440 0.00041 0.00000 -0.00149 -0.00152 2.09288 A5 2.09440 -0.00020 0.00000 0.00074 0.00076 2.09515 A6 2.09440 -0.00020 0.00000 0.00074 0.00076 2.09515 A7 2.09440 0.00031 0.00000 -0.00073 -0.00075 2.09365 A8 2.09440 -0.00081 0.00000 -0.00327 -0.00327 2.09113 A9 2.09440 0.00050 0.00000 0.00401 0.00401 2.09841 A10 2.09440 0.00505 0.00000 0.02137 0.02138 2.11578 A11 2.09440 -0.00540 0.00000 -0.02667 -0.02668 2.06771 A12 2.09440 0.00034 0.00000 0.00531 0.00530 2.09970 A13 2.09440 -0.01114 0.00000 -0.03978 -0.03975 2.05465 A14 2.09440 0.00557 0.00000 0.01989 0.01987 2.11427 A15 2.09440 0.00557 0.00000 0.01989 0.01987 2.11427 A16 2.09440 0.00505 0.00000 0.02137 0.02138 2.11578 A17 2.09440 -0.00540 0.00000 -0.02667 -0.02668 2.06771 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 0.029385 0.000450 NO RMS Force 0.009157 0.000300 NO Maximum Displacement 0.259323 0.001800 NO RMS Displacement 0.053288 0.001200 NO Predicted change in Energy=-8.932990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042886 0.000000 0.011399 2 6 0 0.041832 0.000000 1.400348 3 6 0 1.245224 0.000000 2.093910 4 6 0 2.450486 0.000000 1.395627 5 6 0 2.478352 0.000000 -0.006377 6 6 0 1.250248 -0.000000 -0.683247 7 1 0 1.222950 -0.000000 -1.767379 8 12 0 4.285141 -0.000000 -1.049527 9 35 0 6.339776 -0.000000 -2.235772 10 1 0 3.375724 0.000000 1.961334 11 1 0 1.242506 0.000000 3.178120 12 1 0 -0.896189 0.000000 1.941915 13 1 0 -0.897427 -0.000000 -0.528351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388950 0.000000 3 C 2.404676 1.388950 0.000000 4 C 2.777162 2.408659 1.392931 0.000000 5 C 2.435531 2.813451 2.435531 1.402281 0.000000 6 C 1.392931 2.408659 2.777162 2.400477 1.402281 7 H 2.134621 3.380760 3.861354 3.392853 2.162675 8 Mg 4.372905 4.899752 4.372905 3.056916 2.086300 9 Br 6.685851 7.272240 6.685851 5.321056 4.458789 10 H 3.861354 3.380760 2.134621 1.084476 2.162675 11 H 3.386327 2.145248 1.084213 2.153253 3.415895 12 H 2.146800 1.083133 2.146800 3.390968 3.896584 13 H 1.084213 2.145248 3.386327 3.861375 3.415895 6 7 8 9 10 6 C 0.000000 7 H 1.084476 0.000000 8 Mg 3.056916 3.145207 0.000000 9 Br 5.321056 5.138220 2.372488 0.000000 10 H 3.392853 4.305547 3.145207 5.138220 0.000000 11 H 3.861375 4.945538 5.208707 7.435885 2.455848 12 H 3.390968 4.271957 5.982885 8.355373 4.271957 13 H 2.153253 2.455848 5.208707 7.435885 4.945538 11 12 13 11 H 0.000000 12 H 2.470267 0.000000 13 H 4.279865 2.470267 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 -1.202338 -3.486917 2 6 0 0.000000 0.000000 -4.182304 3 6 0 0.000000 1.202338 -3.486917 4 6 0 0.000000 1.200238 -2.093988 5 6 0 0.000000 0.000000 -1.368853 6 6 0 -0.000000 -1.200238 -2.093988 7 1 0 -0.000000 -2.152774 -1.575562 8 12 0 -0.000000 -0.000000 0.717447 9 35 0 -0.000000 -0.000000 3.089936 10 1 0 0.000000 2.152774 -1.575562 11 1 0 0.000000 2.139932 -4.031376 12 1 0 0.000000 0.000000 -5.265437 13 1 0 -0.000000 -2.139932 -4.031376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7533890 0.3484757 0.3285744 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 493.4482687412 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= 3.11D-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-1704971/122277/Gau-1321011.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) (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) (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) 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) = -3006.02944602 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 -0.000651802 -0.000000000 -0.002114586 2 6 -0.001420794 0.000000000 0.000820296 3 6 0.001505385 -0.000000000 0.001621770 4 6 -0.003630877 0.000000000 -0.000403404 5 6 0.008501920 -0.000000000 -0.004908586 6 6 -0.001466080 0.000000000 0.003346134 7 1 -0.001001952 -0.000000000 -0.001224920 8 12 0.001067358 0.000000000 -0.000616240 9 35 -0.003145149 0.000000000 0.001815853 10 1 0.000559836 -0.000000000 0.001480175 11 1 0.000300941 0.000000000 0.000299147 12 1 -0.000510188 -0.000000000 0.000294557 13 1 -0.000108599 0.000000000 -0.000410196 ------------------------------------------------------------------- Cartesian Forces: Max 0.008501920 RMS 0.001999854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631706 RMS 0.001168490 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=-8.93D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-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 0.07111 0.10914 0.15897 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.21996 0.22000 Eigenvalues --- 0.22658 0.25000 0.34798 0.34813 0.34813 Eigenvalues --- 0.34813 0.34953 0.38209 0.38403 0.41675 Eigenvalues --- 0.41790 0.41790 0.46629 RFO step: Lambda=-3.97833072D-04 EMin= 2.41078264D-03 Quartic linear search produced a step of 0.05434. Iteration 1 RMS(Cart)= 0.00798343 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00156 -0.00365 0.00690 0.00324 2.62797 R2 2.63226 0.00051 -0.00324 0.00389 0.00065 2.63291 R3 2.04887 0.00030 -0.00059 0.00139 0.00080 2.04966 R4 2.62473 0.00156 -0.00365 0.00690 0.00324 2.62797 R5 2.04682 0.00059 -0.00071 0.00236 0.00166 2.04848 R6 2.63226 0.00051 -0.00324 0.00389 0.00065 2.63291 R7 2.04887 0.00030 -0.00059 0.00139 0.00080 2.04966 R8 2.64993 0.00261 -0.00228 0.00837 0.00609 2.65602 R9 2.04936 0.00125 -0.00057 0.00425 0.00368 2.05304 R10 2.64993 0.00261 -0.00228 0.00837 0.00609 2.65602 R11 3.94254 -0.00240 -0.00449 -0.01799 -0.02247 3.92006 R12 2.04936 0.00125 -0.00057 0.00425 0.00368 2.05304 R13 4.48335 -0.00363 -0.01309 -0.03691 -0.05000 4.43335 A1 2.09365 0.00006 -0.00004 0.00007 0.00002 2.09367 A2 2.09113 0.00028 -0.00018 0.00219 0.00201 2.09314 A3 2.09841 -0.00034 0.00022 -0.00226 -0.00203 2.09638 A4 2.09288 -0.00083 -0.00008 -0.00404 -0.00414 2.08874 A5 2.09515 0.00041 0.00004 0.00202 0.00207 2.09722 A6 2.09515 0.00041 0.00004 0.00202 0.00207 2.09722 A7 2.09365 0.00006 -0.00004 0.00007 0.00002 2.09367 A8 2.09113 0.00028 -0.00018 0.00219 0.00201 2.09314 A9 2.09841 -0.00034 0.00022 -0.00226 -0.00203 2.09638 A10 2.11578 0.00208 0.00116 0.00850 0.00967 2.12545 A11 2.06771 -0.00203 -0.00145 -0.00995 -0.01141 2.05631 A12 2.09970 -0.00005 0.00029 0.00146 0.00174 2.10144 A13 2.05465 -0.00345 -0.00216 -0.01310 -0.01524 2.03941 A14 2.11427 0.00173 0.00108 0.00655 0.00762 2.12189 A15 2.11427 0.00173 0.00108 0.00655 0.00762 2.12189 A16 2.11578 0.00208 0.00116 0.00850 0.00967 2.12545 A17 2.06771 -0.00203 -0.00145 -0.00995 -0.01141 2.05631 A18 2.09970 -0.00005 0.00029 0.00146 0.00174 2.10144 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 0.003632 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.040510 0.001800 NO RMS Displacement 0.007985 0.001200 NO Predicted change in Energy=-2.411920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044985 -0.000000 0.010141 2 6 0 0.041053 0.000000 1.400798 3 6 0 1.247363 0.000000 2.092721 4 6 0 2.451491 0.000000 1.391798 5 6 0 2.490130 0.000000 -0.013177 6 6 0 1.254067 -0.000000 -0.682203 7 1 0 1.216555 -0.000000 -1.767978 8 12 0 4.286620 -0.000000 -1.050381 9 35 0 6.318339 -0.000000 -2.223395 10 1 0 3.373044 0.000000 1.967171 11 1 0 1.249070 0.000000 3.177355 12 1 0 -0.897727 0.000000 1.942803 13 1 0 -0.893482 -0.000000 -0.533654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.404757 1.390663 0.000000 4 C 2.774932 2.410455 1.393276 0.000000 5 C 2.445257 2.827951 2.445257 1.405506 0.000000 6 C 1.393276 2.410455 2.774932 2.394850 1.405506 7 H 2.129386 3.379785 3.860822 3.392528 2.168252 8 Mg 4.372204 4.902358 4.372204 3.054821 2.074407 9 Br 6.659104 7.248386 6.659104 5.293594 4.420435 10 H 3.860822 3.379785 2.129386 1.086423 2.168252 11 H 3.388372 2.148362 1.084635 2.152680 3.423409 12 H 2.150322 1.084009 2.150322 3.394240 3.911960 13 H 1.084635 2.148362 3.388372 3.859561 3.423409 6 7 8 9 10 6 C 0.000000 7 H 1.086423 0.000000 8 Mg 3.054821 3.152815 0.000000 9 Br 5.293594 5.122071 2.346028 0.000000 10 H 3.392528 4.312979 3.152815 5.122071 0.000000 11 H 3.859561 4.945440 5.205810 7.407131 2.444547 12 H 3.394240 4.270841 5.986367 8.332395 4.270841 13 H 2.152680 2.444547 5.205810 7.407131 4.945440 11 12 13 11 H 0.000000 12 H 2.476460 0.000000 13 H 4.285104 2.476460 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 -1.202378 -3.476436 2 6 0 -0.000000 -0.000000 -4.175170 3 6 0 0.000000 1.202378 -3.476436 4 6 0 -0.000000 1.197425 -2.083168 5 6 0 -0.000000 -0.000000 -1.347219 6 6 0 -0.000000 -1.197425 -2.083168 7 1 0 -0.000000 -2.156489 -1.572767 8 12 0 0.000000 0.000000 0.727189 9 35 0 0.000000 0.000000 3.073217 10 1 0 0.000000 2.156489 -1.572767 11 1 0 -0.000000 2.142552 -4.017274 12 1 0 -0.000000 -0.000000 -5.259179 13 1 0 -0.000000 -2.142552 -4.017274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7602549 0.3514497 0.3312398 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 495.0674078073 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= 3.08D-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-1704971/122277/Gau-1321011.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) (B1) (B2) (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) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (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) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (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) (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) 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) = -3006.02967744 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.000023548 -0.000000000 -0.000252808 2 6 -0.000363107 0.000000000 0.000209640 3 6 0.000230712 -0.000000000 0.000106011 4 6 -0.001248769 0.000000000 -0.000132176 5 6 0.001764984 -0.000000000 -0.001019014 6 6 -0.000509917 0.000000000 0.001147554 7 1 -0.000159868 -0.000000000 -0.000226801 8 12 -0.001331542 0.000000000 0.000768766 9 35 0.001101269 0.000000000 -0.000635818 10 1 0.000116481 -0.000000000 0.000251850 11 1 0.000184912 0.000000000 -0.000071758 12 1 0.000036696 -0.000000000 -0.000021187 13 1 0.000154600 0.000000000 -0.000124260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764984 RMS 0.000550701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271636 RMS 0.000299800 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= -2.31D-04 DEPred=-2.41D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 8.4853D-01 1.8918D-01 Trust test= 9.59D-01 RLast= 6.31D-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 0.09797 0.10476 0.15231 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.19750 0.22000 Eigenvalues --- 0.22021 0.25000 0.34707 0.34813 0.34813 Eigenvalues --- 0.34813 0.34908 0.38185 0.38299 0.41540 Eigenvalues --- 0.41790 0.41790 0.45521 RFO step: Lambda=-3.50403474D-05 EMin= 2.41078264D-03 Quartic linear search produced a step of -0.00782. Iteration 1 RMS(Cart)= 0.00235517 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00006 -0.00003 0.00002 -0.00001 2.62796 R2 2.63291 -0.00015 -0.00001 -0.00065 -0.00066 2.63225 R3 2.04966 -0.00007 -0.00001 -0.00020 -0.00021 2.04945 R4 2.62797 0.00006 -0.00003 0.00002 -0.00001 2.62796 R5 2.04848 -0.00004 -0.00001 -0.00007 -0.00008 2.04840 R6 2.63291 -0.00015 -0.00001 -0.00065 -0.00066 2.63225 R7 2.04966 -0.00007 -0.00001 -0.00020 -0.00021 2.04945 R8 2.65602 0.00031 -0.00005 0.00093 0.00089 2.65691 R9 2.05304 0.00023 -0.00003 0.00088 0.00085 2.05389 R10 2.65602 0.00031 -0.00005 0.00093 0.00089 2.65691 R11 3.92006 -0.00027 0.00018 -0.00467 -0.00450 3.91557 R12 2.05304 0.00023 -0.00003 0.00088 0.00085 2.05389 R13 4.43335 0.00127 0.00039 0.01175 0.01214 4.44549 A1 2.09367 0.00009 -0.00000 0.00032 0.00032 2.09399 A2 2.09314 0.00015 -0.00002 0.00113 0.00112 2.09426 A3 2.09638 -0.00023 0.00002 -0.00145 -0.00144 2.09494 A4 2.08874 -0.00036 0.00003 -0.00197 -0.00194 2.08680 A5 2.09722 0.00018 -0.00002 0.00099 0.00097 2.09819 A6 2.09722 0.00018 -0.00002 0.00099 0.00097 2.09819 A7 2.09367 0.00009 -0.00000 0.00032 0.00032 2.09399 A8 2.09314 0.00015 -0.00002 0.00113 0.00112 2.09426 A9 2.09638 -0.00023 0.00002 -0.00145 -0.00144 2.09494 A10 2.12545 0.00060 -0.00008 0.00342 0.00335 2.12879 A11 2.05631 -0.00046 0.00009 -0.00328 -0.00319 2.05312 A12 2.10144 -0.00014 -0.00001 -0.00015 -0.00016 2.10127 A13 2.03941 -0.00101 0.00012 -0.00551 -0.00539 2.03401 A14 2.12189 0.00050 -0.00006 0.00276 0.00270 2.12459 A15 2.12189 0.00050 -0.00006 0.00276 0.00270 2.12459 A16 2.12545 0.00060 -0.00008 0.00342 0.00335 2.12879 A17 2.05631 -0.00046 0.00009 -0.00328 -0.00319 2.05312 A18 2.10144 -0.00014 -0.00001 -0.00015 -0.00016 2.10127 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 0.001272 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.010859 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.754038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044865 0.000000 0.011000 2 6 0 0.039582 0.000000 1.401647 3 6 0 1.246559 0.000000 2.092396 4 6 0 2.449929 0.000000 1.390863 5 6 0 2.492372 0.000000 -0.014471 6 6 0 1.254095 -0.000000 -0.680383 7 1 0 1.213814 -0.000000 -1.766507 8 12 0 4.286801 -0.000000 -1.050486 9 35 0 6.324085 -0.000000 -2.226712 10 1 0 3.370400 0.000000 1.968810 11 1 0 1.250533 0.000000 3.176912 12 1 0 -0.899160 0.000000 1.943630 13 1 0 -0.892367 -0.000000 -0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390657 0.000000 3 C 2.403389 1.390657 0.000000 4 C 2.772789 2.410371 1.392928 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392928 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378760 3.859041 3.390717 2.168948 8 Mg 4.372730 4.904265 4.372730 3.055205 2.072028 9 Br 6.666031 7.256719 6.666031 5.300560 4.424482 10 H 3.859041 3.378760 2.127433 1.086871 2.168948 11 H 3.387718 2.148945 1.084523 2.151401 3.424484 12 H 2.150870 1.083966 2.150870 3.394400 3.916203 13 H 1.084523 2.148945 3.387718 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055205 3.155303 0.000000 9 Br 5.300560 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 5.988231 8.340685 4.269634 13 H 2.151401 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): 5.7686038 0.3506543 0.3305606 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 494.6716893122 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-1704971/122277/Gau-1321011.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) (A1) (B1) (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) (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) 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 9 cycles NFock= 9 Conv=0.49D-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 -0.000036122 -0.000000000 0.000019194 2 6 -0.000175934 0.000000000 0.000101575 3 6 -0.000034684 -0.000000000 0.000021685 4 6 -0.000001604 0.000000000 0.000101655 5 6 0.000044677 -0.000000000 -0.000025794 6 6 -0.000088837 0.000000000 -0.000049439 7 1 0.000014133 -0.000000000 -0.000030823 8 12 0.000062790 0.000000000 -0.000036252 9 35 0.000001827 0.000000000 -0.000001055 10 1 0.000033760 -0.000000000 0.000003172 11 1 0.000092942 0.000000000 -0.000015917 12 1 0.000026795 -0.000000000 -0.000015470 13 1 0.000060256 0.000000000 -0.000072532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175934 RMS 0.000049160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120872 RMS 0.000042847 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= -1.79D-05 DEPred=-1.75D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9347D-02 Trust test= 1.02D+00 RLast= 1.64D-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 0.09960 0.10567 0.14495 0.16000 Eigenvalues --- 0.16000 0.16000 0.16094 0.19512 0.22000 Eigenvalues --- 0.22082 0.25000 0.34649 0.34813 0.34813 Eigenvalues --- 0.34814 0.34944 0.38174 0.38394 0.41454 Eigenvalues --- 0.41790 0.41790 0.47241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.70596543D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01894 -0.01894 Iteration 1 RMS(Cart)= 0.00031241 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.04D-11 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 0.00027 0.00027 2.62823 R2 2.63225 0.00004 -0.00001 0.00007 0.00006 2.63231 R3 2.04945 -0.00002 -0.00000 -0.00005 -0.00005 2.04940 R4 2.62796 0.00012 -0.00000 0.00027 0.00027 2.62823 R5 2.04840 -0.00003 -0.00000 -0.00010 -0.00010 2.04830 R6 2.63225 0.00004 -0.00001 0.00007 0.00006 2.63231 R7 2.04945 -0.00002 -0.00000 -0.00005 -0.00005 2.04940 R8 2.65691 0.00008 0.00002 0.00016 0.00018 2.65708 R9 2.05389 0.00003 0.00002 0.00008 0.00010 2.05399 R10 2.65691 0.00008 0.00002 0.00016 0.00018 2.65708 R11 3.91557 0.00007 -0.00009 0.00065 0.00057 3.91613 R12 2.05389 0.00003 0.00002 0.00008 0.00010 2.05399 R13 4.44549 0.00000 0.00023 -0.00021 0.00002 4.44551 A1 2.09399 0.00004 0.00001 0.00018 0.00019 2.09417 A2 2.09426 0.00008 0.00002 0.00051 0.00054 2.09480 A3 2.09494 -0.00011 -0.00003 -0.00070 -0.00072 2.09422 A4 2.08680 -0.00008 -0.00004 -0.00033 -0.00037 2.08643 A5 2.09819 0.00004 0.00002 0.00017 0.00019 2.09838 A6 2.09819 0.00004 0.00002 0.00017 0.00019 2.09838 A7 2.09399 0.00004 0.00001 0.00018 0.00019 2.09417 A8 2.09426 0.00008 0.00002 0.00051 0.00054 2.09480 A9 2.09494 -0.00011 -0.00003 -0.00070 -0.00072 2.09422 A10 2.12879 0.00001 0.00006 0.00005 0.00011 2.12891 A11 2.05312 0.00001 -0.00006 0.00007 0.00001 2.05313 A12 2.10127 -0.00002 -0.00000 -0.00012 -0.00012 2.10115 A13 2.03401 -0.00002 -0.00010 -0.00012 -0.00023 2.03379 A14 2.12459 0.00001 0.00005 0.00006 0.00011 2.12470 A15 2.12459 0.00001 0.00005 0.00006 0.00011 2.12470 A16 2.12879 0.00001 0.00006 0.00005 0.00011 2.12891 A17 2.05312 0.00001 -0.00006 0.00007 0.00001 2.05313 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 0.000121 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.352986D-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) 120.2176 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2176 -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 0.044865 0.000000 0.011000 2 6 0 0.039582 0.000000 1.401647 3 6 0 1.246559 0.000000 2.092396 4 6 0 2.449929 0.000000 1.390863 5 6 0 2.492372 0.000000 -0.014471 6 6 0 1.254095 -0.000000 -0.680383 7 1 0 1.213814 -0.000000 -1.766507 8 12 0 4.286801 -0.000000 -1.050486 9 35 0 6.324085 -0.000000 -2.226712 10 1 0 3.370400 0.000000 1.968810 11 1 0 1.250533 0.000000 3.176912 12 1 0 -0.899160 0.000000 1.943630 13 1 0 -0.892367 -0.000000 -0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390657 0.000000 3 C 2.403389 1.390657 0.000000 4 C 2.772789 2.410371 1.392928 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392928 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378760 3.859041 3.390717 2.168948 8 Mg 4.372730 4.904265 4.372730 3.055205 2.072028 9 Br 6.666031 7.256719 6.666031 5.300560 4.424482 10 H 3.859041 3.378760 2.127433 1.086871 2.168948 11 H 3.387718 2.148945 1.084523 2.151401 3.424484 12 H 2.150870 1.083966 2.150870 3.394400 3.916203 13 H 1.084523 2.148945 3.387718 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055205 3.155303 0.000000 9 Br 5.300560 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 5.988231 8.340685 4.269634 13 H 2.151401 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): 5.7686038 0.3506543 0.3305606 ********************************************************************** 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 0.58170 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 5.440922 0.341854 0.254392 -0.260462 0.123940 0.048316 2 C 0.341854 5.284113 0.341854 0.069486 -0.527003 0.069486 3 C 0.254392 0.341854 5.440922 0.048316 0.123940 -0.260462 4 C -0.260462 0.069486 0.048316 5.713830 0.094950 -0.091968 5 C 0.123940 -0.527003 0.123940 0.094950 6.779007 0.094950 6 C 0.048316 0.069486 -0.260462 -0.091968 0.094950 5.713830 7 H -0.109216 0.028386 -0.018321 0.000443 -0.123554 0.524540 8 Mg 0.023177 0.136229 0.023177 0.199416 -0.979967 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 0.031064 -0.013802 0.031064 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 0.136229 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 0.031064 5 C -0.123554 -0.979967 -0.252055 -0.123554 0.040866 -0.013802 6 C 0.524540 0.199416 0.031594 0.000443 -0.002674 0.031064 7 H 0.630995 0.000745 -0.000408 -0.000198 0.000147 -0.000560 8 Mg 0.000745 11.409836 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 -0.296466 5 C 0.721416 6 C -0.296466 7 H 0.072435 8 Mg 0.527716 9 Br -0.570685 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 -0.224031 5 C 0.721416 6 C -0.224031 8 Mg 0.527716 9 Br -0.570685 Electronic spatial extent (au): = 2894.8700 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= -320.1770 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= -582.2323 YYZZ= -551.3980 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.946716893122D+02 E-N=-8.160701050961D+03 KE= 3.001693709149D+03 Symmetry A1 KE= 2.177271724420D+03 Symmetry A2 KE= 4.524452283208D+01 Symmetry B1 KE= 3.524940560834D+02 Symmetry B2 KE= 4.266834058134D+02 B after Tr= 0.104114 -0.000000 -0.060110 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=1.39065723 B2=1.39065723 B3=1.39292802 B4=1.40597485 B5=1.39292802 B6=1.08687075 B7=2.07202836 B8=2.35245382 B9=1.08687075 B10=1.08452338 B11=1.08396621 B12=1.08452338 A1=119.56472203 A2=119.97657367 A3=121.97090994 A4=119.97657367 A5=117.63495229 A6=121.72984462 A7=156.95781411 A8=120.39413777 A9=120.03115203 A10=120.21763898 A11=119.9922743 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\BESSELMAN\10 -Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5Mg Br phenylmagnesium bromide\\0,1\C,0.0448648139,0.,0.0109998978\C,0.039 5823916,0.,1.4016470954\C,1.2465594035,0.,2.0923959825\C,2.4499294932, 0.,1.3908627399\C,2.4923715121,0.,-0.0144713634\C,1.2540954685,0.,-0.6 803825485\H,1.2138138692,0.,-1.7665065795\Mg,4.286800707,0.,-1.0504855 419\Br,6.3240854759,0.,-2.2267124515\H,3.3703996959,0.,1.9688096438\H, 1.250532739,0.,3.1769120883\H,-0.899159886,0.,1.943630202\H,-0.8923670 168,0.,-0.5346991647\\Version=ES64L-G16RevC.01\State=1-A1\HF=-3006.029 6953\RMSD=4.888e-09\RMSF=4.916e-05\Dipole=-0.7476128,0.,0.4316344\Quad rupole=-2.8458216,0.0822554,2.7635662,0.,4.8578723,0.\PG=C02V [C2(H1C1 C1Mg1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 6 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 10.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:21:27 2024. 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-1704971/122277/Gau-1321011.chk" -------------------------------- C6H5MgBr phenylmagnesium bromide -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0448648139,0.,0.0109998978 C,0,0.0395823916,0.,1.4016470954 C,0,1.2465594035,0.,2.0923959825 C,0,2.4499294932,0.,1.3908627399 C,0,2.4923715121,0.,-0.0144713634 C,0,1.2540954685,0.,-0.6803825485 H,0,1.2138138692,0.,-1.7665065795 Mg,0,4.286800707,0.,-1.0504855419 Br,0,6.3240854759,0.,-2.2267124515 H,0,3.3703996959,0.,1.9688096438 H,0,1.250532739,0.,3.1769120883 H,0,-0.899159886,0.,1.943630202 H,0,-0.8923670168,0.,-0.5346991647 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) 120.2176 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.2176 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 0.044865 0.000000 0.011000 2 6 0 0.039582 0.000000 1.401647 3 6 0 1.246559 0.000000 2.092396 4 6 0 2.449929 0.000000 1.390863 5 6 0 2.492372 0.000000 -0.014471 6 6 0 1.254095 -0.000000 -0.680383 7 1 0 1.213814 -0.000000 -1.766507 8 12 0 4.286801 -0.000000 -1.050486 9 35 0 6.324085 -0.000000 -2.226712 10 1 0 3.370400 0.000000 1.968810 11 1 0 1.250533 0.000000 3.176912 12 1 0 -0.899160 0.000000 1.943630 13 1 0 -0.892367 -0.000000 -0.534699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390657 0.000000 3 C 2.403389 1.390657 0.000000 4 C 2.772789 2.410371 1.392928 0.000000 5 C 2.447639 2.832237 2.447639 1.405975 0.000000 6 C 1.392928 2.410371 2.772789 2.391668 1.405975 7 H 2.127433 3.378760 3.859041 3.390717 2.168948 8 Mg 4.372730 4.904265 4.372730 3.055205 2.072028 9 Br 6.666031 7.256719 6.666031 5.300560 4.424482 10 H 3.859041 3.378760 2.127433 1.086871 2.168948 11 H 3.387718 2.148945 1.084523 2.151401 3.424484 12 H 2.150870 1.083966 2.150870 3.394400 3.916203 13 H 1.084523 2.148945 3.387718 3.857296 3.424484 6 7 8 9 10 6 C 0.000000 7 H 1.086871 0.000000 8 Mg 3.055205 3.155303 0.000000 9 Br 5.300560 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 5.988231 8.340685 4.269634 13 H 2.151401 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): 5.7686038 0.3506543 0.3305606 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 494.6716893122 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-1704971/122277/Gau-1321011.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=0.14D-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 0.15552036D+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. CalDSu exits because no D1Ps are significant. 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 4.54D-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 5.440922 0.341854 0.254392 -0.260462 0.123940 0.048316 2 C 0.341854 5.284113 0.341854 0.069486 -0.527003 0.069486 3 C 0.254392 0.341854 5.440922 0.048316 0.123940 -0.260462 4 C -0.260462 0.069486 0.048316 5.713830 0.094950 -0.091968 5 C 0.123940 -0.527003 0.123940 0.094950 6.779007 0.094950 6 C 0.048316 0.069486 -0.260462 -0.091968 0.094950 5.713830 7 H -0.109216 0.028386 -0.018321 0.000443 -0.123554 0.524540 8 Mg 0.023177 0.136229 0.023177 0.199416 -0.979967 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 0.031064 -0.013802 0.031064 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 0.136229 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 0.031064 5 C -0.123554 -0.979967 -0.252055 -0.123554 0.040866 -0.013802 6 C 0.524540 0.199416 0.031594 0.000443 -0.002674 0.031064 7 H 0.630994 0.000745 -0.000408 -0.000198 0.000147 -0.000560 8 Mg 0.000745 11.409836 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 0.630994 -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 -0.208480 2 C -0.060782 3 C -0.208480 4 C -0.296466 5 C 0.721416 6 C -0.296466 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 -0.224031 5 C 0.721416 6 C -0.224031 8 Mg 0.527716 9 Br -0.570686 APT charges: 1 1 C -0.032479 2 C -0.035150 3 C -0.032480 4 C -0.065453 5 C -0.305497 6 C -0.065453 7 H 0.004388 8 Mg 1.127227 9 Br -0.651289 10 H 0.004388 11 H 0.012996 12 H 0.025806 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 -0.651289 Electronic spatial extent (au): = 2894.8700 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= -320.1769 ZZZZ= -3024.6281 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -78.0719 XXZZ= -582.2323 YYZZ= -551.3980 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.946716893122D+02 E-N=-8.160701053611D+03 KE= 3.001693709565D+03 Symmetry A1 KE= 2.177271724540D+03 Symmetry A2 KE= 4.524452289168D+01 Symmetry B1 KE= 3.524940561338D+02 Symmetry B2 KE= 4.266834059990D+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 --- -9.8981 -3.2179 -1.9709 -0.0025 0.0067 0.0074 Low frequencies --- 41.7027 50.6320 163.1430 Diagonal vibrational polarizability: 87.1181178 102.3829125 15.8606127 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 -- 41.6987 50.6313 163.1429 Red. masses -- 6.9035 8.0597 7.4251 Frc consts -- 0.0071 0.0122 0.1164 IR Inten -- 5.0158 4.2602 36.6454 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 -- 181.9630 183.6543 392.4743 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 -- 439.5239 471.4193 635.4785 Red. masses -- 3.7346 17.3288 6.4467 Frc consts -- 0.4251 2.2690 1.5339 IR Inten -- 13.4181 116.7769 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 713.4287 731.0601 Red. masses -- 7.0093 1.3551 2.5556 Frc consts -- 1.8925 0.4064 0.8047 IR Inten -- 12.1176 53.3701 12.9546 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 -- 866.0020 917.5088 977.7171 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 -- 999.0848 1014.1886 1039.1517 Red. masses -- 1.2875 6.2952 4.9491 Frc consts -- 0.7572 3.8150 3.1487 IR Inten -- 0.0008 6.4746 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 -- 1084.9107 1085.4658 1184.0139 Red. masses -- 1.8567 2.1404 1.1437 Frc consts -- 1.2876 1.4858 0.9447 IR Inten -- 0.5959 9.5904 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 -- 1218.8103 1278.3055 1363.2857 Red. masses -- 1.1789 5.2615 1.3823 Frc consts -- 1.0318 5.0656 1.5137 IR Inten -- 0.3841 4.4031 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 -- 1454.3310 1514.1079 1600.5392 Red. masses -- 1.8920 1.8886 4.3709 Frc consts -- 2.3577 2.5509 6.5971 IR Inten -- 9.7749 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 -- 1611.6503 3120.0876 3121.0937 Red. masses -- 4.9128 1.0875 1.0879 Frc consts -- 7.5183 6.2374 6.2436 IR Inten -- 0.0001 1.2080 26.9383 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 -- 3154.3764 3163.2675 3178.3192 Red. masses -- 1.0875 1.0920 1.0967 Frc consts -- 6.3755 6.4379 6.5276 IR Inten -- 0.0833 34.8095 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 -- 312.855808 5146.782062 5459.637869 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) 56.65057 (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 1026.46 1051.83 1245.98 1320.09 1406.72 1437.46 1459.19 1495.11 1560.94 1561.74 1703.53 1753.60 1839.20 1961.46 2092.46 2178.46 2302.82 2318.81 4489.11 4490.56 4538.44 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 0.381267D-25 -25.418770 -58.528881 Total V=0 0.127757D+17 16.106385 37.086322 Vib (Bot) 0.757247D-39 -39.120762 -90.078884 Vib (Bot) 1 0.496120D+01 0.695586 1.601647 Vib (Bot) 2 0.408266D+01 0.610943 1.406748 Vib (Bot) 3 0.123798D+01 0.092715 0.213483 Vib (Bot) 4 0.110305D+01 0.042594 0.098077 Vib (Bot) 5 0.109224D+01 0.038319 0.088232 Vib (Bot) 6 0.456622D+00 -0.340443 -0.783900 Vib (Bot) 7 0.393463D+00 -0.405096 -0.932768 Vib (Bot) 8 0.357372D+00 -0.446879 -1.028978 Vib (V=0) 0.253742D+03 2.404393 5.536320 Vib (V=0) 1 0.548633D+01 0.739282 1.702259 Vib (V=0) 2 0.461316D+01 0.663998 1.528913 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 0.055474 0.127733 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 -0.000036156 -0.000000000 0.000019191 2 6 -0.000175948 0.000000000 0.000101584 3 6 -0.000034698 -0.000000000 0.000021717 4 6 -0.000001600 0.000000000 0.000101679 5 6 0.000044727 -0.000000000 -0.000025823 6 6 -0.000088856 0.000000000 -0.000049454 7 1 0.000014133 -0.000000000 -0.000030833 8 12 0.000062787 0.000000000 -0.000036250 9 35 0.000001831 0.000000000 -0.000001057 10 1 0.000033768 -0.000000000 0.000003177 11 1 0.000092943 0.000000000 -0.000015929 12 1 0.000026803 -0.000000000 -0.000015475 13 1 0.000060267 0.000000000 -0.000072526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175948 RMS 0.000049168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120883 RMS 0.000042852 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 0.34361 Eigenvalues --- 0.35237 0.35259 0.35552 0.39251 0.39995 Eigenvalues --- 0.44843 0.45107 0.49557 Angle between quadratic step and forces= 29.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036394 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.70D-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 0.000121 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001443 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.718337D-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) 120.2176 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.2176 -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 0.863270D+00 0.219421D+01 0.731910D+01 x -0.747613D+00 -0.190024D+01 -0.633853D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.431635D+00 0.109711D+01 0.365955D+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 0.151530D+03 0.224545D+02 0.249840D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.748109D+02 0.110858D+02 0.123346D+02 zx -0.243187D+02 -0.360366D+01 -0.400961D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.123450D+03 0.182933D+02 0.203541D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06039300 0.00000000 -0.06303015 6 2.33126666 0.00000000 1.25958597 6 4.60214032 0.00000000 -0.06303015 6 4.59106545 0.00000000 -2.69525932 6 2.33126666 0.00000000 -4.09256612 6 0.07146786 -0.00000000 -2.69525932 1 -1.74408992 -0.00000000 -3.65557491 12 2.33126666 0.00000000 -8.00813224 35 2.33126666 0.00000000 -12.45362568 1 6.40662323 0.00000000 -3.65557491 1 6.38076031 0.00000000 0.95518649 1 2.33126666 0.00000000 3.30798524 1 -1.71822699 -0.00000000 0.95518649 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.863270D+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 0.863270D+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\BESSELMAN\10 -Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C6H5MgBr phenylmagnesium bromide\\0,1\C,0.0448648139 ,0.,0.0109998978\C,0.0395823916,0.,1.4016470954\C,1.2465594035,0.,2.09 23959825\C,2.4499294932,0.,1.3908627399\C,2.4923715121,0.,-0.014471363 4\C,1.2540954685,0.,-0.6803825485\H,1.2138138692,0.,-1.7665065795\Mg,4 .286800707,0.,-1.0504855419\Br,6.3240854759,0.,-2.2267124515\H,3.37039 96959,0.,1.9688096438\H,1.250532739,0.,3.1769120883\H,-0.899159886,0., 1.943630202\H,-0.8923670168,0.,-0.5346991647\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-3006.0296953\RMSD=1.360e-09\RMSF=4.917e-05\ZeroPoint=0 .0902784\Thermal=0.0982812\ETot=-3005.9314142\HTot=-3005.93047\GTot=-3 005.9744333\Dipole=-0.7476134,0.,0.4316348\DipoleDeriv=-0.0016241,0.,0 .1082021,0.,-0.0917832,0.,0.0359749,0.,-0.0040312,0.047121,0.,-0.05568 87,0.,-0.1353885,0.,-0.0556887,0.,-0.0171828,-0.0658599,0.,-0.0011116, 0.,-0.0917832,0.,0.0711156,0.,0.0602045,-0.1060028,0.,0.2575858,0.,-0. 1530995,0.,-0.0488334,0.,0.0627423,-0.2056746,0.,-0.105972,0.,-0.38277 61,0.,-0.1059719,0.,-0.3280405,-0.0698365,0.,-0.0279527,0.,-0.1530995, 0.,0.2784664,0.,0.0265759,0.0462169,0.,0.0106246,0.,0.0982471,0.,-0.04 2226,0.,-0.1312992,1.4699925,0.,-0.3710773,0.,0.8701795,0.,-0.3710774, 0.,1.0415093,-0.9006221,0.,0.2603741,0.,-0.4532755,0.,0.2603741,0.,-0. 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archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 12 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 9.9 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:33:37 2024.