Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5400. 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 11-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )4\acc_methylamine_FREQ_1.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- methylamine FREAK ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70522 0. 0.01759 H -1.11683 0.88035 -0.48662 H -1.11683 -0.88036 -0.48661 H -1.08668 0. 1.05299 H 1.14317 -0.8116 0.34671 H 1.14317 0.8116 0.34671 N 0.75219 0. -0.12553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705219 0.000000 0.017586 2 1 0 -1.116828 0.880351 -0.486616 3 1 0 -1.116825 -0.880356 -0.486610 4 1 0 -1.086683 0.000004 1.052988 5 1 0 1.143174 -0.811598 0.346707 6 1 0 1.143173 0.811598 0.346706 7 7 0 0.752186 0.000000 -0.125527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094833 0.000000 3 H 1.094833 1.760707 0.000000 4 H 1.103436 1.773781 1.773782 0.000000 5 H 2.045377 2.943591 2.409718 2.475842 0.000000 6 H 2.045376 2.409721 2.943589 2.475839 1.623196 7 N 1.464415 2.097288 2.097286 2.184110 1.017137 6 7 6 H 0.000000 7 N 1.017136 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 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 6 0 0.705219 0.000000 0.017586 2 1 0 1.116828 -0.880351 -0.486616 3 1 0 1.116825 0.880356 -0.486610 4 1 0 1.086683 -0.000004 1.052988 5 1 0 -1.143174 0.811598 0.346707 6 1 0 -1.143173 -0.811598 0.346706 7 7 0 -0.752186 0.000000 -0.125527 --------------------------------------------------------------------- Rotational constants (GHZ): 103.0336159 22.7264594 21.8663207 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9206689742 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 8.88D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2090747. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -95.8636868872 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 9 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2061852. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.73D-15 4.17D-09 XBig12= 1.10D+01 1.62D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.73D-15 4.17D-09 XBig12= 3.25D-01 1.76D-01. 21 vectors produced by pass 2 Test12= 1.73D-15 4.17D-09 XBig12= 1.89D-03 1.12D-02. 21 vectors produced by pass 3 Test12= 1.73D-15 4.17D-09 XBig12= 2.81D-06 4.39D-04. 21 vectors produced by pass 4 Test12= 1.73D-15 4.17D-09 XBig12= 2.05D-09 1.03D-05. 5 vectors produced by pass 5 Test12= 1.73D-15 4.17D-09 XBig12= 5.84D-13 1.60D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 110 with 24 vectors. Isotropic polarizability for W= 0.000000 19.44 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 (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30824 -10.19837 -0.86806 -0.65416 -0.48166 Alpha occ. eigenvalues -- -0.43334 -0.39500 -0.36217 -0.22893 Alpha virt. eigenvalues -- 0.08545 0.14029 0.15441 0.17721 0.18436 Alpha virt. eigenvalues -- 0.23936 0.54158 0.55701 0.58436 0.72880 Alpha virt. eigenvalues -- 0.72930 0.78409 0.84067 0.87899 0.89790 Alpha virt. eigenvalues -- 0.90028 0.93944 1.04836 1.34553 1.36372 Alpha virt. eigenvalues -- 1.37792 1.72521 1.72649 1.93721 2.02378 Alpha virt. eigenvalues -- 2.05137 2.07064 2.07270 2.23339 2.26718 Alpha virt. eigenvalues -- 2.35617 2.37671 2.48019 2.65037 2.66747 Alpha virt. eigenvalues -- 2.75433 2.86513 2.91796 2.95540 3.16616 Alpha virt. eigenvalues -- 3.29693 3.37080 3.45352 3.56844 3.95177 Alpha virt. eigenvalues -- 4.44873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782096 0.393687 0.393687 0.376741 -0.040919 -0.040919 2 H 0.393687 0.603164 -0.027907 -0.044883 0.006196 -0.004114 3 H 0.393687 -0.027907 0.603164 -0.044883 -0.004114 0.006196 4 H 0.376741 -0.044883 -0.044883 0.686611 -0.004811 -0.004811 5 H -0.040919 0.006196 -0.004114 -0.004811 0.500543 -0.035642 6 H -0.040919 -0.004114 0.006196 -0.004811 -0.035642 0.500543 7 N 0.317711 -0.039305 -0.039305 -0.044907 0.342617 0.342617 7 1 C 0.317711 2 H -0.039305 3 H -0.039305 4 H -0.044907 5 H 0.342617 6 H 0.342617 7 N 6.718010 Mulliken charges: 1 1 C -0.182086 2 H 0.113161 3 H 0.113161 4 H 0.080943 5 H 0.236129 6 H 0.236129 7 N -0.597437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125180 7 N -0.125180 APT charges: 1 1 C 0.367867 2 H -0.034587 3 H -0.034587 4 H -0.111477 5 H 0.116705 6 H 0.116706 7 N -0.420627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.187216 7 N -0.187216 Electronic spatial extent (au): = 95.0255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1903 Y= 0.0000 Z= 1.4093 Tot= 1.4221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5934 YY= -12.5122 ZZ= -15.0763 XY= 0.0000 XZ= -2.0856 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1339 YY= 1.2151 ZZ= -1.3490 XY= 0.0000 XZ= -2.0856 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0954 YYY= 0.0000 ZZZ= 1.4052 XYY= -1.9439 XXY= 0.0000 XXZ= 2.0467 XZZ= 0.2763 YZZ= 0.0000 YYZ= 0.3425 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.5234 YYYY= -23.0699 ZZZZ= -23.6729 XXXY= 0.0000 XXXZ= -3.6977 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5714 ZZZY= 0.0000 XXYY= -14.2418 XXZZ= -16.8791 YYZZ= -7.6844 XXYZ= 0.0000 YYXZ= -1.7896 ZZXY= 0.0000 N-N= 4.192066897420D+01 E-N=-3.063722391698D+02 KE= 9.493095929107D+01 Exact polarizability: 21.577 0.000 19.811 -0.632 0.000 16.926 Approx polarizability: 25.739 0.000 25.646 -0.524 0.000 21.466 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2984 -9.0909 -8.8668 -0.0009 0.0001 0.0016 Low frequencies --- 326.5712 857.1846 981.0390 Diagonal vibrational polarizability: 3.7334812 10.8978775 3.4481774 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 A A A Frequencies -- 326.5693 857.1846 981.0390 Red. masses -- 1.0311 1.2480 1.0514 Frc consts -- 0.0648 0.5403 0.5962 IR Inten -- 42.7027 167.3201 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 -0.06 0.00 2 1 0.08 0.20 -0.30 0.15 -0.02 0.12 0.46 0.15 0.01 3 1 -0.08 0.20 0.30 0.15 0.02 0.12 -0.46 0.15 -0.01 4 1 0.00 -0.31 0.00 -0.26 0.00 0.09 0.00 0.28 0.00 5 1 0.04 0.26 -0.49 0.35 -0.10 0.53 0.43 0.12 0.15 6 1 -0.04 0.26 0.49 0.35 0.10 0.53 -0.43 0.12 -0.15 7 7 0.00 -0.04 0.00 -0.09 0.00 -0.09 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 1067.3739 1182.5314 1358.1070 Red. masses -- 3.2466 1.4031 1.3441 Frc consts -- 2.1793 1.1560 1.4607 IR Inten -- 7.3133 6.8978 0.1120 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.08 -0.06 0.00 0.14 0.00 0.14 0.00 2 1 0.11 0.02 -0.13 -0.39 0.08 -0.26 -0.35 -0.07 0.08 3 1 0.11 -0.02 -0.13 -0.39 -0.08 -0.26 0.35 -0.07 -0.08 4 1 0.66 0.00 -0.06 0.60 0.00 -0.10 0.00 -0.30 0.00 5 1 -0.39 0.00 -0.11 0.16 -0.09 0.19 0.53 0.10 0.11 6 1 -0.39 0.00 -0.11 0.16 0.09 0.19 -0.53 0.10 -0.11 7 7 -0.28 0.00 -0.03 0.04 0.00 -0.10 0.00 -0.10 0.00 7 8 9 A A A Frequencies -- 1473.0443 1512.8511 1531.9032 Red. masses -- 1.1609 1.0574 1.0338 Frc consts -- 1.4842 1.4259 1.4293 IR Inten -- 3.1714 8.1273 1.8479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.02 -0.04 0.00 -0.05 0.00 0.04 0.00 2 1 0.55 0.32 -0.04 -0.03 -0.31 0.50 0.33 -0.05 0.39 3 1 0.55 -0.32 -0.04 -0.03 0.31 0.50 -0.33 -0.05 -0.39 4 1 0.38 0.00 -0.15 0.51 0.00 -0.20 0.00 -0.68 0.00 5 1 0.04 0.02 0.00 0.02 0.00 0.01 -0.08 -0.01 -0.01 6 1 0.04 -0.02 0.00 0.02 0.00 0.01 0.08 -0.01 0.01 7 7 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 1674.5624 2967.0791 3072.4117 Red. masses -- 1.0849 1.0588 1.0753 Frc consts -- 1.7925 5.4916 5.9804 IR Inten -- 19.3568 99.3467 41.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.03 0.00 -0.06 0.03 0.00 -0.07 2 1 -0.06 -0.01 -0.02 0.07 -0.15 -0.11 -0.25 0.56 0.31 3 1 -0.06 0.01 -0.02 0.07 0.15 -0.11 -0.25 -0.56 0.31 4 1 0.03 0.00 0.02 0.30 0.00 0.91 0.08 0.00 0.22 5 1 0.50 0.41 -0.28 0.00 -0.01 0.00 0.01 -0.01 -0.01 6 1 0.50 -0.41 -0.28 0.00 0.01 0.00 0.01 0.01 -0.01 7 7 -0.07 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 3112.4183 3492.0473 3574.7233 Red. masses -- 1.1033 1.0496 1.0925 Frc consts -- 6.2972 7.5410 8.2252 IR Inten -- 35.4639 1.8292 0.4105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.26 -0.56 -0.33 0.00 -0.01 -0.01 -0.01 0.01 0.01 3 1 -0.26 -0.56 0.33 0.00 0.01 -0.01 0.01 0.01 -0.01 4 1 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.27 -0.59 -0.29 -0.27 0.56 0.33 6 1 0.00 0.01 -0.01 0.27 0.59 -0.29 0.27 0.56 -0.33 7 7 0.00 0.00 0.00 -0.04 0.00 0.04 0.00 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 17.51604 79.41145 82.53520 X 0.99925 0.00000 -0.03872 Y 0.00000 1.00000 0.00000 Z 0.03872 0.00000 0.99925 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.94483 1.09070 1.04942 Rotational constants (GHZ): 103.03362 22.72646 21.86632 Zero-point vibrational energy 168576.8 (Joules/Mol) 40.29083 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 469.86 1233.30 1411.49 1535.71 1701.40 (Kelvin) 1954.01 2119.38 2176.65 2204.06 2409.32 4268.96 4420.51 4478.07 5024.27 5143.22 Zero-point correction= 0.064208 (Hartree/Particle) Thermal correction to Energy= 0.067603 Thermal correction to Enthalpy= 0.068547 Thermal correction to Gibbs Free Energy= 0.041307 Sum of electronic and zero-point Energies= -95.799479 Sum of electronic and thermal Energies= -95.796084 Sum of electronic and thermal Enthalpies= -95.795140 Sum of electronic and thermal Free Energies= -95.822379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.422 9.453 57.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.379 Vibrational 40.644 3.491 1.721 Vibration 1 0.710 1.622 1.277 Q Log10(Q) Ln(Q) Total Bot 0.999905D-19 -19.000041 -43.749212 Total V=0 0.341434D+11 10.533307 24.253835 Vib (Bot) 0.383486D-29 -29.416251 -67.733421 Vib (Bot) 1 0.573351D+00 -0.241579 -0.556257 Vib (V=0) 0.130948D+01 0.117097 0.269626 Vib (V=0) 1 0.126074D+01 0.100627 0.231702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679804D+07 6.832384 15.732145 Rotational 0.383553D+04 3.583826 8.252063 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044146 -0.000000223 -0.000077399 2 1 -0.000018085 -0.000006481 0.000025640 3 1 -0.000018294 0.000006603 0.000025817 4 1 -0.000037043 -0.000000099 0.000015395 5 1 0.000034047 -0.000030914 0.000025479 6 1 0.000034441 0.000031489 0.000025768 7 7 -0.000039213 -0.000000375 -0.000040701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077399 RMS 0.000031183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00443 0.04052 0.04092 0.08451 0.09812 Eigenvalues --- 0.10647 0.14048 0.15146 0.16581 0.31343 Eigenvalues --- 0.55357 0.71010 0.73153 0.85851 0.93689 Angle between quadratic step and forces= 52.64 degrees. Linear search not attempted -- first point. TrRot= 0.000026 0.000000 -0.000026 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.33267 0.00004 0.00000 0.00006 0.00009 -1.33258 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.03323 -0.00008 0.00000 -0.00012 -0.00015 0.03308 X2 -2.11050 -0.00002 0.00000 -0.00022 -0.00019 -2.11069 Y2 1.66362 -0.00001 0.00000 0.00001 0.00000 1.66363 Z2 -0.91957 0.00003 0.00000 0.00019 0.00015 -0.91942 X3 -2.11049 -0.00002 0.00000 -0.00023 -0.00020 -2.11069 Y3 -1.66363 0.00001 0.00000 0.00000 0.00000 -1.66363 Z3 -0.91956 0.00003 0.00000 0.00018 0.00015 -0.91941 X4 -2.05353 -0.00004 0.00000 -0.00035 -0.00033 -2.05387 Y4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.98986 0.00002 0.00000 -0.00014 -0.00018 1.98968 X5 2.16029 0.00003 0.00000 0.00025 0.00028 2.16056 Y5 -1.53370 -0.00003 0.00000 -0.00001 -0.00001 -1.53371 Z5 0.65518 0.00003 0.00000 0.00005 0.00004 0.65522 X6 2.16028 0.00003 0.00000 0.00025 0.00028 2.16056 Y6 1.53370 0.00003 0.00000 0.00001 0.00001 1.53371 Z6 0.65518 0.00003 0.00000 0.00004 0.00003 0.65521 X7 1.42143 -0.00004 0.00000 0.00005 0.00008 1.42150 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -0.23721 -0.00004 0.00000 -0.00001 -0.00003 -0.23724 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.954677D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 15:05:57 2015.