Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3720. 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 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclo hexadiene AM1 freq.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq am1 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=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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; ----------------------- Cyclohexadiene AM1 freq ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02547 1.40836 0.11789 C -0.1708 0.74083 -1.19878 C 0.1708 -0.74083 -1.19878 C 0.02547 -1.40836 0.11789 C -0.02547 -0.72429 1.27223 C 0.02547 0.72429 1.27223 H -0.4763 -1.26278 -1.95439 H -1.23644 0.87808 -1.5358 H 0.4763 1.26278 -1.95439 H 0.00499 2.50801 0.0964 H -0.00499 -2.50801 0.0964 H -0.10729 -1.22931 2.24573 H 0.10729 1.22931 2.24573 H 1.23644 -0.87808 -1.5358 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 -0.025470 1.408357 0.117889 2 6 0 -0.170798 0.740833 -1.198777 3 6 0 0.170798 -0.740833 -1.198777 4 6 0 0.025470 -1.408357 0.117889 5 6 0 -0.025470 -0.724288 1.272231 6 6 0 0.025470 0.724288 1.272231 7 1 0 -0.476304 -1.262782 -1.954386 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954386 10 1 0 0.004988 2.508009 0.096402 11 1 0 -0.004988 -2.508009 0.096402 12 1 0 -0.107287 -1.229311 2.245727 13 1 0 0.107287 1.229311 2.245727 14 1 0 1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.528072 1.520533 0.000000 4 C 2.817175 2.528072 1.483346 0.000000 5 C 2.425012 2.876383 2.478845 1.342778 0.000000 6 C 1.342778 2.478845 2.876383 2.425012 1.449471 7 H 3.410653 2.163042 1.123440 2.137122 3.302163 8 H 2.117153 1.126064 2.171360 3.091106 3.452405 9 H 2.137122 1.123440 2.163042 3.410653 3.822470 10 H 1.100283 2.198022 3.501421 3.916478 3.439657 11 H 3.916478 3.501421 2.198022 1.100283 2.136505 12 H 3.389939 3.968640 3.490064 2.139481 1.099744 13 H 2.139481 3.490064 3.968640 3.389939 2.186748 14 H 3.091106 2.171360 1.126064 2.117153 3.082390 6 7 8 9 10 6 C 0.000000 7 H 3.822470 0.000000 8 H 3.082390 2.310050 0.000000 9 H 3.302163 2.699247 1.804634 0.000000 10 H 2.136505 4.319286 2.619521 2.445089 0.000000 11 H 3.439657 2.445089 3.955528 4.319286 5.016027 12 H 2.186748 4.216425 4.473933 4.918542 4.312744 13 H 1.099744 4.918542 4.028515 4.216425 2.503024 14 H 3.452405 1.804634 3.033033 2.310050 3.955528 11 12 13 14 11 H 0.000000 12 H 2.503024 0.000000 13 H 4.312744 2.467968 0.000000 14 H 2.619521 4.028515 4.473933 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 6 0 -0.170798 0.740833 -1.198777 3 6 0 0.170798 -0.740833 -1.198777 4 6 0 0.025470 -1.408357 0.117889 5 6 0 -0.025470 -0.724288 1.272231 6 6 0 0.025470 0.724288 1.272231 7 1 0 -0.476304 -1.262782 -1.954386 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954386 10 1 0 0.004988 2.508009 0.096402 11 1 0 -0.004988 -2.508009 0.096402 12 1 0 -0.107287 -1.229311 2.245727 13 1 0 0.107287 1.229311 2.245727 14 1 0 1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489497 5.0364691 2.6558209 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332173988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874306E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876921. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913747 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872727 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.154915 2 C -0.129151 3 C -0.129151 4 C -0.154915 5 C -0.140047 6 C -0.140047 7 H 0.086253 8 H 0.087821 9 H 0.086253 10 H 0.122766 11 H 0.122766 12 H 0.127273 13 H 0.127273 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 2 C 0.044923 3 C 0.044923 4 C -0.032150 5 C -0.012773 6 C -0.012773 APT charges: 1 1 C -0.110700 2 C -0.043826 3 C -0.043826 4 C -0.110700 5 C -0.120942 6 C -0.120942 7 H 0.033542 8 H 0.029941 9 H 0.033542 10 H 0.102475 11 H 0.102475 12 H 0.109508 13 H 0.109508 14 H 0.029941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008224 2 C 0.019656 3 C 0.019656 4 C -0.008224 5 C -0.011434 6 C -0.011434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332173988D+02 E-N=-2.214851695741D+02 KE=-2.018625374150D+01 Symmetry A KE=-1.162023712230D+01 Symmetry B KE=-8.566016619202D+00 Exact polarizability: 23.823 -1.482 62.559 0.000 0.000 64.544 Approx polarizability: 15.863 -0.650 41.910 0.000 0.000 48.623 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 --- -1.3748 -0.1772 -0.0327 0.0492 0.8833 2.9267 Low frequencies --- 99.8974 276.8516 457.6206 Diagonal vibrational polarizability: 4.5050459 0.4049057 0.4741220 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 B A Frequencies -- 99.8974 276.8516 457.6206 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0099 0.0940 0.2389 IR Inten -- 0.0716 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 0.18 0.00 0.00 -0.12 0.00 0.01 2 6 0.14 0.03 -0.02 -0.05 -0.01 0.03 0.00 0.00 0.00 3 6 -0.14 -0.03 -0.02 -0.05 -0.01 -0.03 0.00 0.00 0.00 4 6 0.06 0.00 0.01 0.18 0.00 0.00 0.12 0.00 0.01 5 6 0.08 0.00 0.01 -0.12 0.01 -0.01 -0.17 0.01 -0.01 6 6 -0.08 0.00 0.01 -0.12 0.01 0.01 0.17 -0.01 -0.01 7 1 -0.41 0.05 0.15 -0.25 -0.01 0.14 -0.16 -0.02 0.14 8 1 0.25 0.24 -0.28 -0.14 -0.03 0.28 0.07 0.03 -0.21 9 1 0.41 -0.05 0.15 -0.25 -0.01 -0.14 0.16 0.02 0.14 10 1 -0.17 0.00 0.03 0.49 -0.01 -0.03 -0.19 0.00 0.02 11 1 0.17 0.00 0.03 0.49 -0.01 0.03 0.19 0.00 0.02 12 1 0.21 -0.01 0.02 -0.18 -0.01 -0.02 -0.57 0.03 -0.03 13 1 -0.21 0.01 0.02 -0.18 -0.01 0.02 0.57 -0.03 -0.03 14 1 -0.25 -0.24 -0.28 -0.14 -0.03 -0.28 -0.07 -0.03 -0.21 4 5 6 B A B Frequencies -- 544.8272 601.0779 721.6918 Red. masses -- 3.6873 5.9189 1.2080 Frc consts -- 0.6449 1.2600 0.3707 IR Inten -- 4.0355 0.1194 56.9299 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.11 -0.01 0.37 0.01 0.02 0.01 -0.03 2 6 -0.06 0.17 -0.18 0.03 0.04 0.19 0.04 0.03 -0.02 3 6 -0.06 0.17 0.18 -0.03 -0.04 0.19 0.04 0.03 0.02 4 6 0.03 -0.05 0.11 0.01 -0.37 0.01 0.02 0.01 0.03 5 6 -0.01 -0.14 0.15 0.00 -0.02 -0.22 0.03 -0.04 0.05 6 6 -0.01 -0.14 -0.15 0.00 0.02 -0.22 0.03 -0.04 -0.05 7 1 0.11 0.04 0.12 -0.03 0.15 0.06 -0.25 0.08 0.21 8 1 0.03 0.30 -0.35 0.02 -0.01 0.20 -0.08 -0.14 0.25 9 1 0.11 0.04 -0.12 0.03 -0.15 0.06 -0.25 0.08 -0.21 10 1 0.26 -0.05 0.08 -0.14 0.36 0.06 -0.41 0.02 0.07 11 1 0.26 -0.05 -0.08 0.14 -0.36 0.06 -0.41 0.02 -0.07 12 1 0.11 -0.04 0.20 0.04 0.23 -0.08 -0.34 0.01 0.04 13 1 0.11 -0.04 -0.20 -0.04 -0.23 -0.08 -0.34 0.01 -0.04 14 1 0.03 0.30 0.35 -0.02 0.01 0.20 -0.08 -0.14 -0.25 7 8 9 B A B Frequencies -- 828.2822 836.2459 967.6327 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3065 0.2190 0.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.05 0.02 0.00 -0.10 0.00 0.01 2 6 -0.08 -0.01 -0.01 -0.05 0.00 0.01 0.02 0.01 -0.01 3 6 -0.08 -0.01 0.01 0.05 0.00 0.01 0.02 0.01 0.01 4 6 0.06 -0.04 0.00 0.05 -0.02 0.00 -0.10 0.00 -0.01 5 6 0.05 0.03 -0.04 0.07 -0.01 -0.01 0.08 0.00 0.00 6 6 0.05 0.03 0.04 -0.07 0.01 -0.01 0.08 0.00 0.00 7 1 0.20 -0.15 -0.11 -0.11 -0.01 0.14 -0.06 0.11 0.00 8 1 0.04 0.31 -0.18 0.03 0.00 -0.20 -0.01 -0.19 -0.02 9 1 0.20 -0.15 0.11 0.11 0.01 0.14 -0.06 0.11 0.00 10 1 -0.16 -0.03 -0.03 0.62 0.00 -0.05 0.50 -0.02 -0.02 11 1 -0.16 -0.03 0.03 -0.62 0.00 -0.05 0.50 -0.02 0.02 12 1 -0.50 0.04 -0.08 -0.16 0.01 -0.02 -0.42 0.02 -0.02 13 1 -0.50 0.04 0.08 0.16 -0.01 -0.02 -0.42 0.02 0.02 14 1 0.04 0.31 0.18 -0.03 0.00 -0.20 -0.01 -0.19 0.02 10 11 12 B A A Frequencies -- 973.5258 982.6798 1042.3258 Red. masses -- 4.2460 1.5341 2.1875 Frc consts -- 2.3710 0.8728 1.4002 IR Inten -- 0.9541 0.1628 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.23 0.00 0.03 0.00 0.00 -0.07 0.06 0.07 2 6 -0.04 -0.10 0.16 0.05 0.02 -0.02 0.06 0.13 -0.13 3 6 -0.04 -0.10 -0.16 -0.05 -0.02 -0.02 -0.06 -0.13 -0.13 4 6 0.01 0.23 0.00 -0.03 0.00 0.00 0.07 -0.06 0.07 5 6 0.01 -0.12 0.21 0.14 -0.01 0.01 -0.04 0.02 0.03 6 6 0.01 -0.12 -0.21 -0.14 0.01 0.01 0.04 -0.02 0.03 7 1 0.27 -0.25 -0.28 0.09 0.00 -0.14 0.23 -0.23 -0.26 8 1 0.05 0.08 -0.01 -0.02 0.01 0.17 -0.05 0.03 0.15 9 1 0.27 -0.25 0.28 -0.09 0.00 -0.14 -0.23 0.23 -0.26 10 1 0.04 0.22 0.08 -0.15 0.01 0.04 0.25 0.06 0.38 11 1 0.04 0.22 -0.08 0.15 -0.01 0.04 -0.25 -0.06 0.38 12 1 -0.16 -0.13 0.17 -0.63 0.01 -0.04 0.10 0.11 0.10 13 1 -0.16 -0.13 -0.17 0.63 -0.01 -0.04 -0.10 -0.11 0.10 14 1 0.05 0.08 0.01 0.02 -0.01 0.17 0.05 -0.03 0.15 13 14 15 A B A Frequencies -- 1076.4003 1098.9558 1156.4237 Red. masses -- 1.9311 1.5015 2.2753 Frc consts -- 1.3183 1.0684 1.7927 IR Inten -- 1.0197 1.8347 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.03 0.00 -0.09 -0.04 0.02 0.13 0.02 2 6 -0.14 0.06 -0.05 0.01 0.02 0.10 -0.02 0.01 -0.07 3 6 0.14 -0.06 -0.05 0.01 0.02 -0.10 0.02 -0.01 -0.07 4 6 -0.11 -0.04 0.03 0.00 -0.09 0.04 -0.02 -0.13 0.02 5 6 0.04 0.02 0.00 -0.01 0.01 0.05 -0.01 -0.14 0.12 6 6 -0.04 -0.02 0.00 -0.01 0.01 -0.05 0.01 0.14 0.12 7 1 -0.09 -0.23 0.25 0.02 0.35 -0.32 0.05 -0.01 -0.11 8 1 0.01 0.05 -0.39 0.00 0.11 0.14 0.02 -0.05 -0.19 9 1 0.09 0.23 0.25 0.02 0.35 0.32 -0.05 0.01 -0.11 10 1 -0.26 0.05 0.30 -0.01 -0.08 -0.11 -0.07 0.12 -0.56 11 1 0.26 -0.05 0.30 -0.01 -0.08 0.11 0.07 -0.12 -0.56 12 1 -0.04 0.14 0.06 -0.01 0.38 0.24 0.00 -0.24 0.07 13 1 0.04 -0.14 0.06 -0.01 0.38 -0.24 0.00 0.24 0.07 14 1 -0.01 -0.05 -0.39 0.00 0.11 -0.14 -0.02 0.05 -0.19 16 17 18 B A A Frequencies -- 1171.9958 1180.9729 1202.9378 Red. masses -- 1.1391 1.1529 1.0642 Frc consts -- 0.9218 0.9473 0.9074 IR Inten -- 3.2888 0.6179 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 2 6 0.04 0.00 0.01 -0.08 0.02 -0.01 0.00 -0.04 -0.02 3 6 0.04 0.00 -0.01 0.08 -0.02 -0.01 0.00 0.04 -0.02 4 6 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 7 1 0.01 -0.30 0.22 -0.07 0.47 -0.23 0.00 0.11 -0.08 8 1 -0.01 0.47 0.34 -0.03 0.44 0.04 0.00 0.04 -0.02 9 1 0.01 -0.30 -0.22 0.07 -0.47 -0.23 0.00 -0.11 -0.08 10 1 0.10 -0.02 -0.06 0.00 0.01 0.12 -0.01 -0.01 -0.21 11 1 0.10 -0.02 0.06 0.00 -0.01 0.12 0.01 0.01 -0.21 12 1 0.02 0.06 0.04 0.00 -0.09 -0.03 0.00 0.59 0.30 13 1 0.02 0.06 -0.04 0.00 0.09 -0.03 0.00 -0.59 0.30 14 1 -0.01 0.47 -0.34 0.03 -0.44 0.04 0.00 -0.04 -0.02 19 20 21 B A B Frequencies -- 1222.9977 1246.3219 1345.3031 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1511 0.4623 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 -0.07 2 6 0.01 0.01 0.00 -0.03 0.04 0.00 0.01 -0.04 -0.02 3 6 0.01 0.01 0.00 0.03 -0.04 0.00 0.01 -0.04 0.02 4 6 0.00 0.01 0.02 0.01 0.02 0.00 -0.01 -0.02 0.07 5 6 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.06 0.03 6 6 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.06 -0.03 7 1 -0.03 0.15 -0.06 -0.01 -0.31 0.23 0.04 0.22 -0.18 8 1 0.00 0.08 0.04 -0.07 0.43 0.30 -0.03 0.18 0.19 9 1 -0.03 0.15 0.06 0.01 0.31 0.23 0.04 0.22 0.18 10 1 -0.04 0.00 -0.58 -0.01 -0.02 -0.26 0.03 -0.01 0.39 11 1 -0.04 0.00 0.58 0.01 0.02 -0.26 0.03 -0.01 -0.39 12 1 -0.01 -0.33 -0.15 0.00 0.01 -0.01 0.00 -0.38 -0.20 13 1 -0.01 -0.33 0.15 0.00 -0.01 -0.01 0.00 -0.38 0.20 14 1 0.00 0.08 -0.04 0.07 -0.43 0.30 -0.03 0.18 -0.19 22 23 24 B A A Frequencies -- 1383.2862 1389.6770 1427.8057 Red. masses -- 1.1226 1.1473 2.8365 Frc consts -- 1.2656 1.3055 3.4069 IR Inten -- 0.2490 2.6994 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.07 0.01 2 6 -0.02 0.05 -0.05 0.02 0.00 0.07 -0.03 0.26 0.07 3 6 -0.02 0.05 0.05 -0.02 0.00 0.07 0.03 -0.26 0.07 4 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.07 0.01 5 6 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.07 -0.02 6 6 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.02 7 1 0.42 -0.19 -0.20 0.42 -0.16 -0.23 -0.11 0.25 -0.13 8 1 -0.17 -0.27 0.37 0.16 0.25 -0.37 -0.04 -0.34 -0.08 9 1 0.42 -0.19 0.20 -0.42 0.16 -0.23 0.11 -0.25 -0.13 10 1 -0.01 -0.01 -0.05 0.00 -0.02 -0.08 -0.04 -0.07 -0.44 11 1 -0.01 -0.01 0.05 0.00 0.02 -0.08 0.04 0.07 -0.44 12 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.02 -0.05 13 1 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 -0.02 -0.05 14 1 -0.17 -0.27 -0.37 -0.16 -0.25 -0.37 0.04 0.34 -0.08 25 26 27 B A A Frequencies -- 1456.5757 1494.9738 1844.9414 Red. masses -- 2.4875 4.2664 9.7803 Frc consts -- 3.1094 5.6179 19.6140 IR Inten -- 2.4445 0.9916 2.5557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.09 0.02 0.07 0.21 0.02 -0.17 0.39 2 6 0.00 0.12 0.18 -0.01 -0.10 -0.12 -0.01 -0.01 -0.05 3 6 0.00 0.12 -0.18 0.01 0.10 -0.12 0.01 0.01 -0.05 4 6 -0.01 -0.09 0.09 -0.02 -0.07 0.21 -0.02 0.17 0.39 5 6 0.00 0.06 0.04 0.01 0.27 -0.03 0.01 -0.34 -0.31 6 6 0.00 0.06 -0.04 -0.01 -0.27 -0.03 -0.01 0.34 -0.31 7 1 0.01 -0.41 0.21 -0.07 0.06 -0.02 0.03 0.11 -0.10 8 1 0.06 -0.27 -0.20 -0.03 -0.03 0.02 0.03 -0.05 -0.07 9 1 0.01 -0.41 -0.21 0.07 -0.06 -0.02 -0.03 -0.11 -0.10 10 1 0.00 -0.07 0.07 -0.03 0.03 -0.41 -0.02 -0.18 -0.01 11 1 0.00 -0.07 -0.07 0.03 -0.03 -0.41 0.02 0.18 -0.01 12 1 -0.01 -0.28 -0.12 0.00 -0.29 -0.30 0.02 -0.01 -0.18 13 1 -0.01 -0.28 0.12 0.00 0.29 -0.30 -0.02 0.01 -0.18 14 1 0.06 -0.27 0.20 0.03 0.03 0.02 -0.03 0.05 -0.07 28 29 30 B A B Frequencies -- 1856.1736 2984.9763 3006.9321 Red. masses -- 9.0677 1.0849 1.0933 Frc consts -- 18.4071 5.6952 5.8240 IR Inten -- 2.8542 0.0002 2.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.07 -0.06 -0.01 0.01 0.06 0.01 -0.01 3 6 0.00 -0.01 0.07 0.06 0.01 0.01 0.06 0.01 0.01 4 6 0.02 -0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.05 0.08 -0.22 -0.19 -0.29 -0.23 -0.21 -0.30 8 1 0.02 -0.03 -0.05 0.54 -0.07 0.19 -0.52 0.08 -0.18 9 1 -0.05 -0.05 -0.08 0.22 0.19 -0.29 -0.23 -0.21 0.30 10 1 -0.02 -0.19 -0.08 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 -0.02 -0.19 0.08 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.02 -0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.03 0.05 -0.54 0.07 0.19 -0.52 0.08 0.18 31 32 33 A B B Frequencies -- 3074.8642 3075.9651 3178.4381 Red. masses -- 1.0481 1.0512 1.0759 Frc consts -- 5.8388 5.8598 6.4040 IR Inten -- 2.9448 0.8766 30.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 2 6 0.00 0.02 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.00 -0.02 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 7 1 0.34 0.26 0.38 0.33 0.25 0.37 0.00 0.00 0.01 8 1 0.40 -0.04 0.11 -0.42 0.04 -0.12 0.00 0.00 0.00 9 1 -0.34 -0.26 0.38 0.33 0.25 -0.37 0.00 0.00 -0.01 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.59 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.59 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.17 0.34 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.17 -0.34 14 1 -0.40 0.04 0.11 -0.42 0.04 0.12 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3179.7204 3189.4555 3198.0881 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4029 6.4796 6.5578 IR Inten -- 22.5369 20.1656 27.4137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 6 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.02 0.05 6 6 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 0.02 0.05 7 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 10 1 0.02 0.63 -0.01 0.01 0.38 -0.01 -0.01 -0.32 0.01 11 1 -0.02 -0.63 -0.01 0.01 0.38 0.01 0.01 0.32 0.01 12 1 0.02 0.15 -0.28 0.04 0.27 -0.53 0.05 0.29 -0.56 13 1 -0.02 -0.15 -0.28 0.04 0.27 0.53 -0.05 -0.29 -0.56 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.50667 358.33461 679.54175 X 0.00000 -0.04608 0.99894 Y 0.00000 0.99894 0.04608 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12746 Rotational constants (GHZ): 5.14895 5.03647 2.65582 Zero-point vibrational energy 327638.3 (Joules/Mol) 78.30742 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.73 398.33 658.41 783.88 864.82 (Kelvin) 1038.35 1191.71 1203.17 1392.21 1400.68 1413.86 1499.67 1548.70 1581.15 1663.83 1686.24 1699.15 1730.76 1759.62 1793.18 1935.59 1990.24 1999.43 2054.29 2095.68 2150.93 2654.46 2670.62 4294.71 4326.30 4424.04 4425.62 4573.06 4574.90 4588.91 4601.33 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096777 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.168 71.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.314 Vibration 1 0.604 1.949 3.456 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.305956D-44 -44.514341 -102.498057 Total V=0 0.767948D+13 12.885332 29.669573 Vib (Bot) 0.207799D-56 -56.682357 -130.515951 Vib (Bot) 1 0.205443D+01 0.312691 0.719997 Vib (Bot) 2 0.695606D+00 -0.157636 -0.362971 Vib (Bot) 3 0.372410D+00 -0.428979 -0.987761 Vib (Bot) 4 0.289469D+00 -0.538398 -1.239706 Vib (Bot) 5 0.248145D+00 -0.605295 -1.393744 Vib (V=0) 0.521573D+01 0.717315 1.651679 Vib (V=0) 1 0.261440D+01 0.417371 0.961033 Vib (V=0) 2 0.135666D+01 0.132471 0.305027 Vib (V=0) 3 0.112345D+01 0.050553 0.116404 Vib (V=0) 4 0.107775D+01 0.032517 0.074873 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522898D+05 4.718417 10.864557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003700 0.000006383 -0.000000749 2 6 0.000012472 0.000007661 0.000003767 3 6 -0.000012472 -0.000007661 0.000003767 4 6 -0.000003700 -0.000006383 -0.000000749 5 6 0.000005910 -0.000009124 -0.000004564 6 6 -0.000005910 0.000009124 -0.000004564 7 1 0.000006716 0.000002507 0.000008016 8 1 -0.000006959 0.000004684 -0.000003906 9 1 -0.000006716 -0.000002507 0.000008016 10 1 -0.000002283 -0.000004898 -0.000001757 11 1 0.000002283 0.000004898 -0.000001757 12 1 -0.000001344 0.000002302 -0.000000807 13 1 0.000001344 -0.000002302 -0.000000807 14 1 0.000006959 -0.000004684 -0.000003906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012472 RMS 0.000005622 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 --- 0.00064 0.00595 0.01366 0.02458 0.03785 Eigenvalues --- 0.04088 0.04924 0.05374 0.05587 0.05936 Eigenvalues --- 0.06109 0.06669 0.07384 0.07880 0.09436 Eigenvalues --- 0.11627 0.12638 0.16370 0.19353 0.21303 Eigenvalues --- 0.22705 0.23979 0.27718 0.43116 0.44437 Eigenvalues --- 0.62467 0.67393 0.67841 0.76251 0.82039 Eigenvalues --- 0.86296 0.95030 0.97994 1.06957 1.60646 Eigenvalues --- 1.63035 Angle between quadratic step and forces= 84.80 degrees. ClnCor: largest displacement from symmetrization is 4.48D-14 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.49D-16 for atom 10. TrRot= 0.000000 0.000000 0.000012 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.04813 0.00000 0.00000 -0.00029 -0.00032 -0.04845 Y1 2.66141 0.00001 0.00000 0.00003 0.00003 2.66144 Z1 0.22278 0.00000 0.00000 0.00007 0.00008 0.22286 X2 -0.32276 0.00001 0.00000 0.00045 0.00044 -0.32232 Y2 1.39997 0.00001 0.00000 0.00011 0.00011 1.40008 Z2 -2.26536 0.00000 0.00000 -0.00003 -0.00002 -2.26538 X3 0.32276 -0.00001 0.00000 -0.00045 -0.00044 0.32232 Y3 -1.39997 -0.00001 0.00000 -0.00011 -0.00011 -1.40008 Z3 -2.26536 0.00000 0.00000 -0.00003 -0.00002 -2.26538 X4 0.04813 0.00000 0.00000 0.00029 0.00032 0.04845 Y4 -2.66141 -0.00001 0.00000 -0.00003 -0.00003 -2.66144 Z4 0.22278 0.00000 0.00000 0.00007 0.00008 0.22286 X5 -0.04813 0.00001 0.00000 0.00033 0.00035 -0.04778 Y5 -1.36871 -0.00001 0.00000 -0.00001 -0.00002 -1.36872 Z5 2.40417 0.00000 0.00000 0.00005 0.00006 2.40423 X6 0.04813 -0.00001 0.00000 -0.00033 -0.00035 0.04778 Y6 1.36871 0.00001 0.00000 0.00001 0.00002 1.36872 Z6 2.40417 0.00000 0.00000 0.00005 0.00006 2.40423 X7 -0.90008 0.00001 0.00000 -0.00139 -0.00136 -0.90145 Y7 -2.38631 0.00000 0.00000 0.00014 0.00013 -2.38618 Z7 -3.69325 0.00001 0.00000 0.00062 0.00063 -3.69262 X8 -2.33654 -0.00001 0.00000 0.00082 0.00081 -2.33573 Y8 1.65934 0.00000 0.00000 0.00086 0.00084 1.66018 Z8 -2.90225 0.00000 0.00000 -0.00099 -0.00098 -2.90323 X9 0.90008 -0.00001 0.00000 0.00139 0.00136 0.90145 Y9 2.38631 0.00000 0.00000 -0.00014 -0.00013 2.38618 Z9 -3.69325 0.00001 0.00000 0.00062 0.00063 -3.69262 X10 0.00943 0.00000 0.00000 -0.00082 -0.00087 0.00856 Y10 4.73945 0.00000 0.00000 0.00003 0.00003 4.73948 Z10 0.18217 0.00000 0.00000 0.00011 0.00012 0.18229 X11 -0.00943 0.00000 0.00000 0.00082 0.00087 -0.00856 Y11 -4.73945 0.00000 0.00000 -0.00003 -0.00003 -4.73948 Z11 0.18217 0.00000 0.00000 0.00011 0.00012 0.18229 X12 -0.20274 0.00000 0.00000 0.00078 0.00081 -0.20194 Y12 -2.32306 0.00000 0.00000 0.00000 -0.00001 -2.32307 Z12 4.24381 0.00000 0.00000 0.00009 0.00010 4.24391 X13 0.20274 0.00000 0.00000 -0.00078 -0.00081 0.20194 Y13 2.32306 0.00000 0.00000 0.00000 0.00001 2.32307 Z13 4.24381 0.00000 0.00000 0.00009 0.00010 4.24391 X14 2.33654 0.00001 0.00000 -0.00082 -0.00081 2.33573 Y14 -1.65934 0.00000 0.00000 -0.00086 -0.00084 -1.66018 Z14 -2.90225 0.00000 0.00000 -0.00099 -0.00098 -2.90323 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-5.942028D-09 Optimization completed. -- Stationary point found. 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8822,0.07156703||-0.00000370,-0.00000638,0.00000075,-0.00001247,-0.000 00766,-0.00000377,0.00001247,0.00000766,-0.00000377,0.00000370,0.00000 638,0.00000075,-0.00000591,0.00000912,0.00000456,0.00000591,-0.0000091 2,0.00000456,-0.00000672,-0.00000251,-0.00000802,0.00000696,-0.0000046 8,0.00000391,0.00000672,0.00000251,-0.00000802,0.00000228,0.00000490,0 .00000176,-0.00000228,-0.00000490,0.00000176,0.00000134,-0.00000230,0. 00000081,-0.00000134,0.00000230,0.00000081,-0.00000696,0.00000468,0.00 000391|||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:02:04 2016.