Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_MeMgCl_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- MeMgCl Opt1 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mg 0.46865 0.00001 0.00002 Cl -1.7504 0. -0.00001 C 2.54844 0. -0.00001 H 2.94747 -0.76335 0.67666 H 2.94747 -0.20435 -0.99942 H 2.94748 0.96768 0.32272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.219 estimate D2E/DX2 ! ! R2 R(1,3) 2.0798 estimate D2E/DX2 ! ! R3 R(3,4) 1.0954 estimate D2E/DX2 ! ! R4 R(3,5) 1.0954 estimate D2E/DX2 ! ! R5 R(3,6) 1.0954 estimate D2E/DX2 ! ! A1 A(1,3,4) 111.364 estimate D2E/DX2 ! ! A2 A(1,3,5) 111.3648 estimate D2E/DX2 ! ! A3 A(1,3,6) 111.3647 estimate D2E/DX2 ! ! A4 A(4,3,5) 107.5132 estimate D2E/DX2 ! ! A5 A(4,3,6) 107.5136 estimate D2E/DX2 ! ! A6 A(5,3,6) 107.5133 estimate D2E/DX2 ! ! A7 L(2,1,3,5,-1) 179.9987 estimate D2E/DX2 ! ! A8 L(2,1,3,5,-2) 180.0005 estimate D2E/DX2 ! ! D1 D(4,3,6,5) 115.4972 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.468648 0.000006 0.000016 2 17 0 -1.750401 -0.000002 -0.000006 3 6 0 2.548436 -0.000003 -0.000009 4 1 0 2.947470 -0.763349 0.676656 5 1 0 2.947467 -0.204351 -0.999421 6 1 0 2.947484 0.967677 0.322723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.219049 0.000000 3 C 2.079788 4.298837 0.000000 4 H 2.680506 4.807345 1.095354 0.000000 5 H 2.680519 4.807344 1.095358 1.766837 0.000000 6 H 2.680514 4.807357 1.095354 1.766839 1.766837 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.004022 0.043218 0.466634 2 17 0 0.015077 -0.161434 -1.742876 3 6 0 -0.021969 0.235038 2.537479 4 1 0 0.577617 1.091555 2.864090 5 1 0 -1.039414 0.381455 2.915866 6 1 0 0.385557 -0.657478 3.024447 --------------------------------------------------------------------- Rotational constants (GHZ): 160.6344589 2.3321637 2.3321636 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 153 primitive gaussians, 68 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 101.8388489403 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.80D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 4.21D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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. Keep R1 ints in memory in canonical form, NReq=3678492. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. DSYEVD-2 returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 3906528 trying DSYEV. SCF Done: E(RB3LYP) = -700.270834987 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.49590 -46.83836 -10.15885 -9.41307 -7.17224 Alpha occ. eigenvalues -- -7.16959 -7.16959 -3.12712 -1.87326 -1.87326 Alpha occ. eigenvalues -- -1.86655 -0.76390 -0.66351 -0.38463 -0.38463 Alpha occ. eigenvalues -- -0.33986 -0.29560 -0.29560 -0.26615 Alpha virt. eigenvalues -- -0.04424 -0.00971 -0.00971 0.05041 0.12821 Alpha virt. eigenvalues -- 0.13281 0.13281 0.19326 0.19326 0.23361 Alpha virt. eigenvalues -- 0.28302 0.28302 0.31328 0.31328 0.31750 Alpha virt. eigenvalues -- 0.40136 0.51320 0.51320 0.54518 0.61940 Alpha virt. eigenvalues -- 0.65175 0.65176 0.72373 0.88035 0.88035 Alpha virt. eigenvalues -- 0.90779 0.91442 0.91442 0.99437 0.99437 Alpha virt. eigenvalues -- 1.01010 1.26914 1.39288 1.51264 1.51264 Alpha virt. eigenvalues -- 2.00388 2.05583 2.10861 2.10861 2.31985 Alpha virt. eigenvalues -- 2.31985 2.68910 2.82356 2.82356 3.18237 Alpha virt. eigenvalues -- 3.43788 3.43789 4.29766 4.44447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mg 10.735917 0.383890 0.381012 -0.023236 -0.023235 -0.023235 2 Cl 0.383890 16.940282 -0.003584 -0.000010 -0.000010 -0.000010 3 C 0.381012 -0.003584 5.118113 0.368227 0.368228 0.368228 4 H -0.023236 -0.000010 0.368227 0.591995 -0.027138 -0.027138 5 H -0.023235 -0.000010 0.368228 -0.027138 0.591995 -0.027138 6 H -0.023235 -0.000010 0.368228 -0.027138 -0.027138 0.591994 Mulliken charges: 1 1 Mg 0.568888 2 Cl -0.320559 3 C -0.600224 4 H 0.117298 5 H 0.117298 6 H 0.117298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mg 0.568888 2 Cl -0.320559 3 C -0.248330 Electronic spatial extent (au): = 510.3469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0218 Y= 0.2342 Z= 2.5286 Tot= 2.5395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2939 YY= -28.3898 ZZ= -39.5633 XY= 0.0090 XZ= 0.0976 YZ= -1.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7884 YY= 3.6926 ZZ= -7.4809 XY= 0.0090 XZ= 0.0976 YZ= -1.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4359 YYY= -0.1440 ZZZ= -9.3500 XYY= 0.4324 XXY= 0.1492 XXZ= 0.0115 XZZ= 0.0849 YZZ= -0.8735 YYZ= -0.0343 XYZ= -0.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.4110 YYYY= -47.5726 ZZZZ= -664.7806 XXXY= 0.0879 XXXZ= 1.0854 YYYX= 0.6301 YYYZ= -27.3579 ZZZX= 2.9099 ZZZY= -30.8002 XXYY= -14.9113 XXZZ= -110.9461 YYZZ= -111.9028 XXYZ= -8.4784 YYXZ= 2.2310 ZZXY= -0.1414 N-N= 1.018388489403D+02 E-N=-1.869233902904D+03 KE= 6.976320060498D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 12 0.000000758 0.000000054 -0.000000475 2 17 -0.000000330 0.000000037 -0.000000012 3 6 -0.000000393 -0.000000854 -0.000001354 4 1 0.000000434 0.000000073 0.000000498 5 1 -0.000001123 0.000000612 0.000001415 6 1 0.000000654 0.000000077 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001812 RMS 0.000000686 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18061 R2 0.00000 0.12415 R3 0.00000 0.00000 0.34201 R4 0.00000 0.00000 0.00000 0.34201 R5 0.00000 0.00000 0.00000 0.00000 0.34201 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 A6 0.16000 A7 0.00000 0.01433 A8 0.00000 0.00000 0.01433 D1 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01433 0.01433 0.07663 0.12415 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18061 0.34201 Eigenvalues --- 0.34201 0.34201 RFO step: Lambda= 0.00000000D+00 EMin= 1.43294762D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19339 0.00000 0.00000 0.00000 0.00000 4.19340 R2 3.93023 0.00000 0.00000 0.00000 0.00000 3.93023 R3 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R4 2.06993 0.00000 0.00000 -0.00001 -0.00001 2.06992 R5 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 A1 1.94367 0.00000 0.00000 0.00000 0.00000 1.94367 A2 1.94368 0.00000 0.00000 -0.00001 -0.00001 1.94368 A3 1.94368 0.00000 0.00000 0.00000 0.00000 1.94368 A4 1.87646 0.00000 0.00000 0.00000 0.00000 1.87646 A5 1.87647 0.00000 0.00000 0.00000 0.00000 1.87646 A6 1.87646 0.00000 0.00000 0.00000 0.00000 1.87646 A7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 A8 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 2.01581 0.00000 0.00000 0.00000 0.00000 2.01581 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.507690D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.219 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0798 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0954 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0954 -DE/DX = 0.0 ! ! R5 R(3,6) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,3,4) 111.364 -DE/DX = 0.0 ! ! A2 A(1,3,5) 111.3648 -DE/DX = 0.0 ! ! A3 A(1,3,6) 111.3647 -DE/DX = 0.0 ! ! A4 A(4,3,5) 107.5132 -DE/DX = 0.0 ! ! A5 A(4,3,6) 107.5136 -DE/DX = 0.0 ! ! A6 A(5,3,6) 107.5133 -DE/DX = 0.0 ! ! A7 L(2,1,3,5,-1) 179.9987 -DE/DX = 0.0 ! ! A8 L(2,1,3,5,-2) 180.0005 -DE/DX = 0.0 ! ! D1 D(4,3,6,5) 115.4972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 0.468648 0.000006 0.000016 2 17 0 -1.750401 -0.000002 -0.000006 3 6 0 2.548436 -0.000003 -0.000009 4 1 0 2.947470 -0.763349 0.676656 5 1 0 2.947467 -0.204351 -0.999421 6 1 0 2.947484 0.967677 0.322723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mg 0.000000 2 Cl 2.219049 0.000000 3 C 2.079788 4.298837 0.000000 4 H 2.680506 4.807345 1.095354 0.000000 5 H 2.680519 4.807344 1.095358 1.766837 0.000000 6 H 2.680514 4.807357 1.095354 1.766839 1.766837 6 6 H 0.000000 Stoichiometry CH3ClMg Framework group C1[X(CH3ClMg)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 12 0 -0.468648 -0.000005 0.000017 2 17 0 1.750401 0.000001 -0.000006 3 6 0 -2.548436 0.000002 -0.000009 4 1 0 -2.947470 0.822745 0.603038 5 1 0 -2.947467 0.110897 -1.014053 6 1 0 -2.947484 -0.933623 0.410970 --------------------------------------------------------------------- Rotational constants (GHZ): 160.6344589 2.3321637 2.3321636 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|C1H3Cl1Mg1|JS421 1|17-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||MeMgCl Opt1||0,1|Mg,0.468648,0.000006,0.000016|C l,-1.750401,-0.000002,-0.000006|C,2.548436,-0.000003,-0.000009|H,2.947 47,-0.763349,0.676656|H,2.947467,-0.204351,-0.999421|H,2.947484,0.9676 77,0.322723||Version=EM64W-G09RevD.01|State=1-A|HF=-700.270835|RMSD=2. 865e-010|RMSF=6.727e-007|Dipole=0.9991219,0.0000101,0.0000389|Quadrupo le=-5.6344185,2.8172154,2.8172031,0.0000033,0.0000254,-0.0000012|PG=C0 1 [X(C1H3Cl1Mg1)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 13:58:36 2013.