Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6688. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2cyclohexadiene-fre.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 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=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12141 -1.41897 0.04867 C -1.20192 -0.74825 -0.18477 C -1.20239 0.74749 0.18483 C 0.12044 1.41905 -0.04898 C 1.27104 0.72836 -0.08043 C 1.27147 -0.72756 0.08057 H -2.00208 1.26564 -0.37929 H -1.4616 -0.86642 -1.25957 H -2.00112 -1.26693 0.37955 H -1.46186 0.86549 1.25969 H 0.08669 2.49978 -0.15936 H 2.23532 1.20886 -0.22646 H 2.23606 -1.20751 0.22635 H 0.08831 -2.49965 0.15969 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 0.121412 -1.418966 0.048667 2 6 0 -1.201924 -0.748248 -0.184773 3 6 0 -1.202391 0.747487 0.184832 4 6 0 0.120440 1.419049 -0.048977 5 6 0 1.271038 0.728360 -0.080426 6 6 0 1.271472 -0.727557 0.080573 7 1 0 -2.002075 1.265637 -0.379289 8 1 0 -1.461603 -0.866421 -1.259565 9 1 0 -2.001116 -1.266929 0.379554 10 1 0 -1.461858 0.865487 1.259693 11 1 0 0.086686 2.499781 -0.159356 12 1 0 2.235321 1.208856 -0.226458 13 1 0 2.236057 -1.207510 0.226354 14 1 0 0.088308 -2.499648 0.159689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501857 0.000000 3 C 2.542541 1.540724 0.000000 4 C 2.839694 2.542492 1.501847 0.000000 5 C 2.439122 2.882152 2.487685 1.342355 0.000000 6 C 1.342275 2.487674 2.882121 2.439175 1.464792 7 H 3.449556 2.175732 1.107342 2.153535 3.330353 8 H 2.126667 1.112014 2.181324 3.031791 3.376540 9 H 2.153538 1.107340 2.175718 3.449510 3.860020 10 H 3.031840 2.181327 1.112013 2.126668 3.046874 11 H 3.924418 3.494403 2.202435 1.086878 2.132335 12 H 3.383748 3.955584 3.492833 2.132698 1.087218 13 H 2.132606 3.492801 3.955586 3.383852 2.184712 14 H 1.086874 2.202443 3.494341 3.924380 3.446236 6 7 8 9 10 6 C 0.000000 7 H 3.860104 0.000000 8 H 3.047122 2.369107 0.000000 9 H 3.330187 2.643811 1.771494 0.000000 10 H 3.376271 1.771501 3.057150 2.369101 0.000000 11 H 3.446302 2.436063 3.865097 4.340213 2.661316 12 H 2.184712 4.240531 4.363637 4.944104 3.999460 13 H 1.087213 4.944191 3.999623 4.240358 4.363448 14 H 2.132239 4.340227 2.661567 2.435904 3.864862 11 12 13 14 11 H 0.000000 12 H 2.507513 0.000000 13 H 4.302624 2.458427 0.000000 14 H 5.009599 4.302531 2.507367 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.121411 -1.418966 0.048667 2 6 0 -1.201924 -0.748248 -0.184773 3 6 0 -1.202391 0.747487 0.184832 4 6 0 0.120440 1.419049 -0.048977 5 6 0 1.271038 0.728359 -0.080426 6 6 0 1.271472 -0.727558 0.080573 7 1 0 -2.002075 1.265638 -0.379289 8 1 0 -1.461603 -0.866421 -1.259565 9 1 0 -2.001116 -1.266928 0.379554 10 1 0 -1.461858 0.865487 1.259693 11 1 0 0.086687 2.499781 -0.159356 12 1 0 2.235321 1.208855 -0.226458 13 1 0 2.236057 -1.207511 0.226354 14 1 0 0.088307 -2.499648 0.159689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830921 5.0084533 2.6462623 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9096308759 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= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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(RPM6) = 0.310462399765E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0016 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=2.67D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=1.70D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.07512 -0.95087 -0.94712 -0.79632 -0.75832 Alpha occ. eigenvalues -- -0.63242 -0.60670 -0.55674 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48646 -0.46500 -0.42933 -0.41359 -0.41195 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07993 0.14673 0.15498 0.17004 Alpha virt. eigenvalues -- 0.18073 0.20116 0.21096 0.21259 0.22115 Alpha virt. eigenvalues -- 0.22423 0.22949 0.23261 0.23621 0.24155 Alpha virt. eigenvalues -- 0.24174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257066 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166897 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166903 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 0.865041 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856210 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856210 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866055 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858551 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 0.858549 0.000000 14 H 0.000000 0.866053 Mulliken charges: 1 1 C -0.130179 2 C -0.257066 3 C -0.257075 4 C -0.130168 5 C -0.166897 6 C -0.166903 7 H 0.134959 8 H 0.143790 9 H 0.134956 10 H 0.143790 11 H 0.133945 12 H 0.141449 13 H 0.141451 14 H 0.133947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003768 2 C 0.021681 3 C 0.021674 4 C 0.003777 5 C -0.025448 6 C -0.025452 APT charges: 1 1 C -0.114478 2 C -0.292153 3 C -0.292158 4 C -0.114445 5 C -0.193159 6 C -0.193136 7 H 0.140272 8 H 0.141422 9 H 0.140263 10 H 0.141405 11 H 0.156614 12 H 0.161464 13 H 0.161469 14 H 0.156620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042143 2 C -0.010468 3 C -0.010481 4 C 0.042170 5 C -0.031695 6 C -0.031667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7498 Y= -0.0002 Z= 0.0004 Tot= 0.7498 N-N= 1.329096308759D+02 E-N=-2.262844186958D+02 KE=-1.967703917593D+01 Exact polarizability: 58.335 -0.002 57.140 0.008 -0.105 20.317 Approx polarizability: 45.764 0.001 38.548 0.007 -0.674 13.667 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 --- -0.1175 -0.0221 -0.0055 5.5452 6.0180 7.3065 Low frequencies --- 120.7310 268.4132 437.9607 Diagonal vibrational polarizability: 2.9363024 2.0000955 7.3784546 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 -- 120.7310 268.4132 437.9607 Red. masses -- 1.7161 2.1102 1.9539 Frc consts -- 0.0147 0.0896 0.2208 IR Inten -- 0.4886 0.3588 0.1420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 -0.01 0.00 0.18 0.02 -0.01 -0.12 2 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 0.01 0.00 4 6 0.02 0.00 0.06 0.01 0.00 0.18 0.02 0.01 0.12 5 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 -0.01 -0.02 -0.17 6 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 -0.01 0.02 0.17 7 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 0.12 0.01 -0.18 8 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 -0.21 -0.04 0.06 9 1 0.12 0.04 0.42 -0.10 0.00 -0.26 0.12 -0.01 0.18 10 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 -0.21 0.04 -0.06 11 1 0.05 0.02 0.17 0.04 0.04 0.49 0.03 0.02 0.21 12 1 0.03 0.03 0.23 -0.03 0.00 -0.18 -0.04 -0.08 -0.55 13 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 -0.04 0.08 0.55 14 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 0.03 -0.02 -0.21 4 5 6 A A A Frequencies -- 493.9149 550.5398 711.7018 Red. masses -- 3.7268 5.9365 1.3255 Frc consts -- 0.5357 1.0601 0.3956 IR Inten -- 7.3156 0.5001 88.4033 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 0.00 0.37 -0.01 -0.03 -0.03 0.01 2 6 0.17 0.17 0.06 -0.19 0.05 -0.04 -0.01 -0.03 0.06 3 6 -0.17 0.17 0.06 -0.19 -0.05 0.04 0.01 -0.03 0.06 4 6 -0.11 -0.05 -0.03 0.00 -0.37 0.01 0.03 -0.03 0.01 5 6 -0.15 -0.14 0.02 0.22 -0.03 -0.01 0.07 0.05 0.01 6 6 0.15 -0.14 0.02 0.22 0.03 0.01 -0.07 0.05 0.02 7 1 -0.13 0.05 -0.12 -0.05 0.15 0.02 0.19 -0.10 -0.30 8 1 0.34 0.31 -0.02 -0.23 0.01 -0.02 0.30 0.20 -0.07 9 1 0.13 0.05 -0.12 -0.05 -0.15 -0.02 -0.19 -0.10 -0.30 10 1 -0.34 0.31 -0.02 -0.23 -0.01 0.02 -0.30 0.19 -0.07 11 1 0.05 -0.06 -0.26 -0.06 -0.36 -0.12 -0.08 -0.07 -0.36 12 1 -0.20 -0.06 -0.10 0.09 0.19 -0.07 0.06 -0.01 -0.26 13 1 0.20 -0.06 -0.10 0.09 -0.19 0.07 -0.06 -0.01 -0.26 14 1 -0.05 -0.06 -0.26 -0.06 0.36 0.12 0.08 -0.07 -0.36 7 8 9 A A A Frequencies -- 794.9820 824.6999 897.5667 Red. masses -- 1.4094 1.2474 3.1147 Frc consts -- 0.5248 0.4999 1.4784 IR Inten -- 38.0369 1.2238 2.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 2 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 3 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 4 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 5 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 6 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 7 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 8 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 9 1 0.01 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 10 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 11 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 12 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 13 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 14 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 10 11 12 A A A Frequencies -- 949.4065 952.7736 977.6091 Red. masses -- 1.3629 1.6786 2.3224 Frc consts -- 0.7238 0.8978 1.3077 IR Inten -- 0.9286 1.0454 6.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.09 0.03 -0.03 0.00 -0.07 0.08 0.06 2 6 0.00 0.00 -0.01 -0.07 -0.06 0.06 0.13 0.13 0.01 3 6 0.00 0.00 -0.01 -0.07 0.06 -0.06 0.13 -0.13 -0.01 4 6 0.01 0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 -0.06 5 6 -0.02 -0.01 -0.08 0.03 0.02 0.12 -0.03 0.01 0.10 6 6 0.02 -0.01 -0.08 0.03 -0.02 -0.12 -0.03 -0.01 -0.10 7 1 0.03 0.09 0.04 -0.19 0.09 0.19 0.12 -0.24 -0.17 8 1 0.04 -0.17 0.00 0.21 0.00 -0.03 0.01 0.00 0.04 9 1 -0.03 0.09 0.04 -0.19 -0.09 -0.19 0.12 0.24 0.17 10 1 -0.04 -0.17 0.00 0.21 0.00 0.03 0.01 0.00 -0.04 11 1 -0.03 -0.04 -0.50 0.12 0.04 0.03 -0.26 -0.05 0.29 12 1 0.03 0.06 0.43 -0.02 -0.08 -0.57 -0.13 0.05 -0.40 13 1 -0.03 0.06 0.43 -0.02 0.07 0.57 -0.13 -0.05 0.40 14 1 0.03 -0.04 -0.50 0.12 -0.04 -0.03 -0.26 0.05 -0.29 13 14 15 A A A Frequencies -- 1034.1536 1045.0527 1075.9427 Red. masses -- 2.1959 1.7775 2.4812 Frc consts -- 1.3837 1.1438 1.6924 IR Inten -- 1.4421 13.8407 1.8337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 2 6 -0.04 -0.06 -0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 3 6 -0.04 0.06 0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 4 6 0.02 0.03 -0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 5 6 0.01 0.00 0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 6 6 0.01 0.01 -0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 7 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 8 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 9 1 0.22 -0.14 0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 10 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 11 1 0.21 0.08 0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 12 1 0.05 -0.10 -0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 13 1 0.05 0.11 0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 14 1 0.21 -0.08 -0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 16 17 18 A A A Frequencies -- 1132.1371 1146.9846 1174.0057 Red. masses -- 1.1553 1.1386 1.2092 Frc consts -- 0.8725 0.8825 0.9820 IR Inten -- 5.2757 2.0272 0.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 0.00 0.02 -0.04 0.01 0.00 2 6 -0.02 0.00 -0.05 0.00 0.04 0.06 0.04 -0.07 0.00 3 6 0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 0.07 0.00 4 6 0.00 -0.02 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 6 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 7 1 -0.21 -0.29 0.02 0.24 0.44 0.04 0.14 0.22 -0.01 8 1 -0.34 0.48 -0.01 -0.11 0.45 0.03 0.05 0.03 -0.01 9 1 0.21 -0.29 0.02 0.24 -0.44 -0.04 0.14 -0.22 0.01 10 1 0.34 0.48 -0.01 -0.11 -0.45 -0.03 0.05 -0.03 0.01 11 1 -0.04 -0.03 -0.11 -0.09 0.00 0.01 0.09 0.01 0.00 12 1 -0.05 0.08 -0.02 0.05 -0.14 0.01 -0.28 0.57 -0.03 13 1 0.05 0.08 -0.02 0.05 0.14 -0.01 -0.28 -0.57 0.03 14 1 0.04 -0.03 -0.11 -0.09 0.00 -0.01 0.09 -0.01 0.00 19 20 21 A A A Frequencies -- 1202.5815 1210.6134 1262.4833 Red. masses -- 1.0215 1.0490 1.1154 Frc consts -- 0.8704 0.9058 1.0475 IR Inten -- 1.1095 3.4025 16.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 3 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 4 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 5 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 -0.20 0.10 0.43 8 1 0.03 -0.10 0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 9 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 0.20 0.10 0.44 10 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 -0.43 0.21 -0.16 11 1 0.57 0.01 -0.05 0.32 0.03 -0.02 0.04 0.01 0.00 12 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 13 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 14 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 22 23 24 A A A Frequencies -- 1266.3438 1301.4706 1311.5402 Red. masses -- 1.1004 2.5130 1.2959 Frc consts -- 1.0397 2.5079 1.3133 IR Inten -- 35.7918 11.1922 0.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 2 6 0.05 0.03 0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 3 6 0.05 -0.03 -0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 6 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 7 1 -0.16 0.19 0.44 0.19 0.17 -0.08 0.14 0.21 0.01 8 1 -0.36 -0.30 0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 9 1 -0.16 -0.19 -0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 10 1 -0.36 0.30 -0.14 0.21 0.27 0.03 0.11 0.18 0.01 11 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 12 1 -0.02 0.03 0.00 -0.12 0.24 -0.03 0.21 -0.41 0.03 13 1 -0.02 -0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 14 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 25 26 27 A A A Frequencies -- 1353.3650 1376.2260 1755.0237 Red. masses -- 1.9342 2.4262 9.2157 Frc consts -- 2.0872 2.7074 16.7241 IR Inten -- 16.8104 1.5792 4.7962 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.38 0.18 0.02 2 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 3 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 4 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 5 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.32 0.31 0.00 6 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 7 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 8 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 9 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 10 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.06 -0.04 11 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 12 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.23 0.04 0.02 13 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 14 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 28 29 30 A A A Frequencies -- 1776.6034 2657.5078 2675.9417 Red. masses -- 9.0356 1.0776 1.0881 Frc consts -- 16.8030 4.4839 4.5906 IR Inten -- 3.3361 1.8146 78.8291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 3 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 4 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.09 0.07 -0.33 0.21 -0.20 -0.36 0.23 -0.22 8 1 0.05 -0.05 -0.03 0.15 0.06 0.53 -0.15 -0.07 -0.49 9 1 0.08 -0.09 0.07 -0.33 -0.21 0.20 0.36 0.23 -0.22 10 1 -0.05 -0.05 -0.03 0.15 -0.06 -0.53 0.15 -0.07 -0.49 11 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.20 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 2736.9994 2737.9796 2748.3414 Red. masses -- 1.0520 1.0457 1.0692 Frc consts -- 4.6433 4.6189 4.7582 IR Inten -- 16.7502 55.1024 79.2203 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 2 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 7 1 0.37 -0.24 0.27 0.39 -0.25 0.28 0.04 -0.02 0.03 8 1 -0.11 -0.04 -0.46 0.10 0.04 0.43 0.00 0.00 -0.01 9 1 -0.37 -0.24 0.27 0.39 0.25 -0.29 -0.04 -0.02 0.03 10 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 -0.01 11 1 0.00 0.06 0.00 0.00 0.07 -0.01 0.02 -0.57 0.06 12 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 -0.06 13 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 -0.06 14 1 0.00 0.06 0.00 0.00 -0.07 0.01 -0.02 -0.56 0.06 34 35 36 A A A Frequencies -- 2751.9168 2759.8794 2769.0755 Red. masses -- 1.0688 1.0741 1.0814 Frc consts -- 4.7690 4.8201 4.8853 IR Inten -- 70.2797 93.7593 67.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 0.00 0.01 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 0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 6 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 6 6 0.03 -0.01 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 7 1 -0.04 0.02 -0.03 -0.03 0.02 -0.02 -0.04 0.03 -0.03 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 9 1 -0.04 -0.02 0.03 0.02 0.02 -0.02 -0.04 -0.03 0.03 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 11 1 -0.03 0.60 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 12 1 -0.31 -0.15 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 13 1 -0.32 0.16 -0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 14 1 -0.02 -0.61 0.06 0.02 0.41 -0.04 -0.01 -0.35 0.04 ------------------- - 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 -- 355.04791 360.33903 681.99633 X 1.00000 0.00041 0.00000 Y -0.00041 1.00000 -0.00137 Z 0.00000 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24395 0.24037 0.12700 Rotational constants (GHZ): 5.08309 5.00845 2.64626 Zero-point vibrational energy 300516.7 (Joules/Mol) 71.82521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.70 386.19 630.13 710.63 792.10 (Kelvin) 1023.98 1143.80 1186.56 1291.40 1365.98 1370.83 1406.56 1487.91 1503.60 1548.04 1628.89 1650.25 1689.13 1730.24 1741.80 1816.43 1821.98 1872.52 1887.01 1947.19 1980.08 2525.08 2556.13 3823.56 3850.08 3937.93 3939.34 3954.25 3959.39 3970.85 3984.08 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119838 Thermal correction to Enthalpy= 0.120782 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150884 Sum of electronic and thermal Enthalpies= 0.151829 Sum of electronic and thermal Free Energies= 0.116878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.200 20.281 73.560 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.422 14.320 8.535 Vibration 1 0.609 1.932 3.089 Vibration 2 0.673 1.731 1.606 Vibration 3 0.798 1.387 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331389D-39 -39.479662 -90.905281 Total V=0 0.147409D+14 13.168523 30.321644 Vib (Bot) 0.111302D-51 -51.953498 -119.627350 Vib (Bot) 1 0.169238D+01 0.228498 0.526136 Vib (Bot) 2 0.720596D+00 -0.142308 -0.327677 Vib (Bot) 3 0.395358D+00 -0.403009 -0.927963 Vib (Bot) 4 0.334549D+00 -0.475541 -1.094973 Vib (Bot) 5 0.284904D+00 -0.545301 -1.255602 Vib (V=0) 0.495092D+01 0.694686 1.599574 Vib (V=0) 1 0.226470D+01 0.355010 0.817441 Vib (V=0) 2 0.137707D+01 0.138957 0.319961 Vib (V=0) 3 0.113742D+01 0.055922 0.128765 Vib (V=0) 4 0.110160D+01 0.042024 0.096764 Vib (V=0) 5 0.107547D+01 0.031600 0.072762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105739D+06 5.024237 11.568732 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023150 0.000006585 0.000059962 2 6 0.000029834 0.000043571 0.000060391 3 6 0.000031986 -0.000050224 -0.000087448 4 6 0.000076508 -0.000040435 0.000054084 5 6 -0.000077493 -0.000003967 -0.000001717 6 6 0.000005946 0.000054114 -0.000062618 7 1 0.000013903 -0.000006822 0.000027812 8 1 -0.000017869 0.000007800 -0.000002451 9 1 0.000014563 0.000004511 -0.000027328 10 1 -0.000017106 -0.000006579 0.000002446 11 1 0.000010963 -0.000011746 -0.000023704 12 1 -0.000032539 -0.000001683 0.000005918 13 1 -0.000024743 0.000005031 0.000014281 14 1 0.000009197 -0.000000157 -0.000019628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087448 RMS 0.000034872 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 --- 0.00095 0.00566 0.01266 0.02219 0.03616 Eigenvalues --- 0.03869 0.04645 0.05185 0.05282 0.05551 Eigenvalues --- 0.05629 0.06172 0.06492 0.07484 0.08665 Eigenvalues --- 0.10150 0.10560 0.14895 0.15856 0.19505 Eigenvalues --- 0.19992 0.21648 0.25723 0.35660 0.36072 Eigenvalues --- 0.48941 0.51833 0.53072 0.59542 0.65182 Eigenvalues --- 0.65513 0.73504 0.75152 0.82271 1.43568 Eigenvalues --- 1.46277 Angle between quadratic step and forces= 62.39 degrees. Linear search not attempted -- first point. TrRot= 0.000016 -0.000001 0.000025 -0.000001 0.000007 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.22944 -0.00002 0.00000 -0.00001 0.00001 0.22944 Y1 -2.68146 0.00001 0.00000 0.00001 0.00001 -2.68145 Z1 0.09197 0.00006 0.00000 0.00024 0.00026 0.09223 X2 -2.27131 0.00003 0.00000 0.00009 0.00010 -2.27121 Y2 -1.41398 0.00004 0.00000 0.00003 0.00004 -1.41395 Z2 -0.34917 0.00006 0.00000 0.00034 0.00038 -0.34879 X3 -2.27219 0.00003 0.00000 0.00010 0.00012 -2.27207 Y3 1.41255 -0.00005 0.00000 -0.00004 -0.00004 1.41250 Z3 0.34928 -0.00009 0.00000 -0.00024 -0.00020 0.34908 X4 0.22760 0.00008 0.00000 0.00012 0.00014 0.22774 Y4 2.68161 -0.00004 0.00000 -0.00002 -0.00002 2.68159 Z4 -0.09255 0.00005 0.00000 0.00040 0.00043 -0.09213 X5 2.40191 -0.00008 0.00000 -0.00007 -0.00005 2.40186 Y5 1.37640 0.00000 0.00000 -0.00005 -0.00006 1.37634 Z5 -0.15198 0.00000 0.00000 0.00005 0.00005 -0.15193 X6 2.40273 0.00001 0.00000 0.00000 0.00001 2.40274 Y6 -1.37488 0.00005 0.00000 0.00006 0.00005 -1.37483 Z6 0.15226 -0.00006 0.00000 -0.00040 -0.00039 0.15187 X7 -3.78337 0.00001 0.00000 0.00033 0.00034 -3.78303 Y7 2.39171 -0.00001 0.00000 0.00001 0.00001 2.39172 Z7 -0.71675 0.00003 0.00000 -0.00037 -0.00031 -0.71707 X8 -2.76203 -0.00002 0.00000 -0.00033 -0.00033 -2.76236 Y8 -1.63730 0.00001 0.00000 -0.00014 -0.00013 -1.63743 Z8 -2.38023 0.00000 0.00000 0.00038 0.00043 -2.37981 X9 -3.78156 0.00001 0.00000 0.00008 0.00010 -3.78146 Y9 -2.39415 0.00000 0.00000 0.00003 0.00003 -2.39412 Z9 0.71725 -0.00003 0.00000 0.00017 0.00022 0.71747 X10 -2.76251 -0.00002 0.00000 -0.00074 -0.00071 -2.76322 Y10 1.63553 -0.00001 0.00000 0.00014 0.00014 1.63568 Z10 2.38047 0.00000 0.00000 -0.00038 -0.00034 2.38014 X11 0.16381 0.00001 0.00000 0.00030 0.00032 0.16414 Y11 4.72390 -0.00001 0.00000 -0.00009 -0.00009 4.72381 Z11 -0.30114 -0.00002 0.00000 -0.00011 -0.00009 -0.30123 X12 4.22414 -0.00003 0.00000 -0.00022 -0.00021 4.22394 Y12 2.28441 0.00000 0.00000 0.00015 0.00015 2.28455 Z12 -0.42794 0.00001 0.00000 0.00023 0.00022 -0.42772 X13 4.22554 -0.00002 0.00000 -0.00014 -0.00012 4.22541 Y13 -2.28186 0.00001 0.00000 -0.00002 -0.00002 -2.28189 Z13 0.42775 0.00001 0.00000 -0.00022 -0.00022 0.42753 X14 0.16688 0.00001 0.00000 0.00026 0.00027 0.16715 Y14 -4.72365 0.00000 0.00000 -0.00006 -0.00006 -4.72371 Z14 0.30177 -0.00002 0.00000 -0.00046 -0.00044 0.30133 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-8.204000D-08 Optimization completed. -- Stationary point found. 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5,-0.00000658,-0.00005996,-0.00002983,-0.00004357,-0.00006039,-0.00003 199,0.00005022,0.00008745,-0.00007651,0.00004043,-0.00005408,0.0000774 9,0.00000397,0.00000172,-0.00000595,-0.00005411,0.00006262,-0.00001390 ,0.00000682,-0.00002781,0.00001787,-0.00000780,0.00000245,-0.00001456, -0.00000451,0.00002733,0.00001711,0.00000658,-0.00000245,-0.00001096,0 .00001175,0.00002370,0.00003254,0.00000168,-0.00000592,0.00002474,-0.0 0000503,-0.00001428,-0.00000920,0.00000016,0.00001963|||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 09:26:18 2017.