Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5364. 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 19-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercise 1\TS_opt+fr eq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25947 0.70673 -0.28514 H 1.84511 1.22461 -1.04422 C 0.37823 1.41057 0.50971 H 0.06325 1.04033 1.48035 H 0.26362 2.4809 0.40092 C 1.26091 -0.70439 -0.28509 H 1.84764 -1.22113 -1.0441 C 0.38106 -1.40996 0.50973 H 0.06518 -1.04028 1.4803 H 0.26847 -2.48049 0.40091 C -1.45711 0.68956 -0.2539 H -1.9852 1.24498 0.51101 H -1.29424 1.2421 -1.17139 C -1.45581 -0.69218 -0.2541 H -1.98275 -1.2489 0.51063 H -1.29159 -1.24416 -1.17167 Add virtual bond connecting atoms C11 and C3 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3425 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7138 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.7643 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9564 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9262 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.364 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 87.4068 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 102.067 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7137 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1404 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.766 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9585 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9183 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3976 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0701 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6166 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0821 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8893 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2034 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.898 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6484 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8867 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 89.6045 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.0756 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9037 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6503 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2043 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -156.9525 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.7043 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 109.9331 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 33.481 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -170.2709 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -59.6334 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.7456 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.7529 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0046 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) 174.9986 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) -70.798 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) 52.0644 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 53.1924 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) 167.3957 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -69.7418 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -60.1526 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) 54.0508 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 176.9132 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -33.4767 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 170.2586 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) 59.6221 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9588 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6941 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9424 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0794 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -175.0141 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.7816 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 69.7265 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -53.2082 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -167.4125 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -176.9286 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 60.1367 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -54.0676 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0098 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.0132 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -102.4637 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.0079 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0045 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 155.5186 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4924 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -155.5042 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 0.0189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259466 0.706726 -0.285140 2 1 0 1.845107 1.224605 -1.044219 3 6 0 0.378234 1.410572 0.509705 4 1 0 0.063251 1.040329 1.480354 5 1 0 0.263618 2.480895 0.400916 6 6 0 1.260907 -0.704387 -0.285086 7 1 0 1.847643 -1.221125 -1.044102 8 6 0 0.381062 -1.409957 0.509732 9 1 0 0.065175 -1.040275 1.480299 10 1 0 0.268469 -2.480485 0.400914 11 6 0 -1.457110 0.689563 -0.253900 12 1 0 -1.985200 1.244982 0.511005 13 1 0 -1.294235 1.242100 -1.171389 14 6 0 -1.455807 -0.692177 -0.254101 15 1 0 -1.982751 -1.248901 0.510631 16 1 0 -1.291592 -1.244164 -1.171672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 C 1.379764 2.144989 0.000000 4 H 2.158516 3.095551 1.085566 0.000000 5 H 2.147105 2.483503 1.081926 1.811233 0.000000 6 C 1.411114 2.153737 2.425666 2.755938 3.407522 7 H 2.153737 2.445731 3.391063 3.830288 4.278103 8 C 2.425647 3.391034 2.820530 2.654621 3.894145 9 H 2.755924 3.830278 2.654564 2.080605 3.688236 10 H 3.407500 4.278071 3.894125 3.688284 4.961382 11 C 2.716810 3.437370 2.114577 2.332846 2.568766 12 H 3.383995 4.134052 2.369228 2.275450 2.568420 13 H 2.755622 3.141965 2.377312 2.985837 2.536466 14 C 3.054603 3.897996 2.892864 2.883999 3.667950 15 H 3.869070 4.815422 3.556269 3.219792 4.355409 16 H 3.331637 3.993738 3.558507 3.753365 4.332179 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379743 2.144975 0.000000 9 H 2.158513 3.095561 1.085564 0.000000 10 H 2.147103 2.483516 1.081919 1.811244 0.000000 11 C 3.054781 3.898274 2.893094 2.883945 3.668189 12 H 3.869239 4.815675 3.556388 3.219622 4.355485 13 H 3.332131 3.994381 3.558960 3.753489 4.332646 14 C 2.716918 3.437538 2.114885 2.332960 2.569089 15 H 3.383929 4.133991 2.369294 2.275474 2.568429 16 H 2.755475 3.141910 2.377473 2.985856 2.536791 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083333 1.818761 0.000000 14 C 1.381741 2.149007 2.146847 0.000000 15 H 2.149058 2.493884 3.083558 1.082787 0.000000 16 H 2.146859 3.083560 2.486265 1.083325 1.818754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.259467 0.706725 -0.285140 2 1 0 1.845108 1.224603 -1.044219 3 6 0 0.378235 1.410572 0.509705 4 1 0 0.063252 1.040329 1.480354 5 1 0 0.263620 2.480895 0.400916 6 6 0 1.260906 -0.704388 -0.285086 7 1 0 1.847642 -1.221127 -1.044102 8 6 0 0.381061 -1.409957 0.509732 9 1 0 0.065174 -1.040275 1.480299 10 1 0 0.268467 -2.480485 0.400914 11 6 0 -1.457109 0.689564 -0.253900 12 1 0 -1.985199 1.244984 0.511005 13 1 0 -1.294234 1.242101 -1.171389 14 6 0 -1.455808 -0.692176 -0.254101 15 1 0 -1.982752 -1.248899 0.510631 16 1 0 -1.291593 -1.244163 -1.171672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990967 3.8662478 2.4556755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469659131 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860186937 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (A) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153935 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280332 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.153935 2 H 0.137504 3 C -0.268403 4 H 0.149200 5 H 0.134654 6 C -0.153876 7 H 0.137500 8 C -0.268466 9 H 0.149207 10 H 0.134660 11 C -0.280316 12 H 0.137445 13 H 0.143854 14 C -0.280332 15 H 0.137449 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 3 C 0.015452 6 C -0.016376 8 C 0.015401 11 C 0.000983 14 C 0.000971 APT charges: 1 1 C -0.153935 2 H 0.137504 3 C -0.268403 4 H 0.149200 5 H 0.134654 6 C -0.153876 7 H 0.137500 8 C -0.268466 9 H 0.149207 10 H 0.134660 11 C -0.280316 12 H 0.137445 13 H 0.143854 14 C -0.280332 15 H 0.137449 16 H 0.143854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 3 C 0.015452 6 C -0.016376 8 C 0.015401 11 C 0.000983 14 C 0.000971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0003 Z= 0.1479 Tot= 0.5517 N-N= 1.440469659131D+02 E-N=-2.461439141648D+02 KE=-2.102708784533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.007 60.149 -7.643 -0.008 24.972 Calling FoFJK, ICntrl= 100147 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 6 0.000015210 -0.000012401 -0.000001821 2 1 -0.000001129 -0.000001592 -0.000002864 3 6 -0.000002723 0.000006053 0.000009875 4 1 -0.000004581 -0.000002428 -0.000004730 5 1 -0.000005788 -0.000000139 -0.000002797 6 6 0.000011211 0.000016561 -0.000011354 7 1 -0.000001626 0.000002030 -0.000003318 8 6 -0.000010239 -0.000004672 0.000013936 9 1 -0.000004529 0.000000004 -0.000006598 10 1 -0.000004716 0.000000143 -0.000001358 11 6 -0.000008921 0.000018010 -0.000000741 12 1 0.000001368 0.000005472 0.000003385 13 1 0.000007803 0.000002585 0.000001732 14 6 0.000006702 -0.000025687 0.000003298 15 1 -0.000000724 -0.000001500 0.000003663 16 1 0.000002684 -0.000002440 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025687 RMS 0.000007708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023645 RMS 0.000004537 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08992 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27336 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56165 Eigenvalues --- 0.56707 0.64387 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D42 1 -0.59272 -0.59261 0.16021 -0.15735 0.15620 D40 D4 D20 R2 R8 1 -0.15616 0.13975 -0.13972 0.13641 0.13637 RFO step: Lambda0=1.522501361D-09 Lambda=-1.60362556D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R3 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R5 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R6 3.99597 0.00000 0.00000 0.00029 0.00029 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60734 0.00002 0.00000 0.00004 0.00004 2.60738 R9 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99655 -0.00001 0.00000 -0.00029 -0.00029 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A3 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A5 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A6 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A7 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A8 1.52554 -0.00001 0.00000 -0.00016 -0.00016 1.52537 A9 1.78141 -0.00001 0.00000 -0.00006 -0.00006 1.78134 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52538 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78146 -0.00001 0.00000 -0.00011 -0.00011 1.78134 A19 1.56411 0.00000 0.00000 -0.00010 -0.00010 1.56401 A20 1.57223 0.00000 0.00000 -0.00014 -0.00014 1.57209 A21 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A22 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A23 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A26 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A27 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57209 A28 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -2.73934 0.00000 0.00000 -0.00019 -0.00019 -2.73953 D2 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D3 1.91869 0.00000 0.00000 0.00002 0.00002 1.91871 D4 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D5 -2.97179 0.00001 0.00000 0.00019 0.00019 -2.97159 D6 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D9 2.96275 0.00000 0.00000 -0.00013 -0.00013 2.96261 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 3.05430 0.00000 0.00000 0.00014 0.00014 3.05445 D12 -1.23566 0.00000 0.00000 0.00017 0.00017 -1.23549 D13 0.90870 0.00000 0.00000 0.00013 0.00013 0.90882 D14 0.92838 0.00000 0.00000 0.00016 0.00016 0.92854 D15 2.92161 0.00000 0.00000 0.00018 0.00018 2.92179 D16 -1.21722 0.00000 0.00000 0.00014 0.00014 -1.21709 D17 -1.04986 0.00000 0.00000 0.00015 0.00015 -1.04971 D18 0.94336 0.00000 0.00000 0.00017 0.00017 0.94354 D19 3.08772 0.00000 0.00000 0.00013 0.00013 3.08785 D20 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D21 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D22 1.04060 0.00000 0.00000 0.00009 0.00009 1.04069 D23 2.73945 0.00000 0.00000 0.00008 0.00008 2.73953 D24 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D25 -1.91886 0.00000 0.00000 0.00014 0.00014 -1.91871 D26 -0.90896 0.00000 0.00000 0.00014 0.00014 -0.90882 D27 -3.05457 0.00000 0.00000 0.00013 0.00013 -3.05445 D28 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D29 1.21696 0.00000 0.00000 0.00013 0.00013 1.21709 D30 -0.92866 0.00000 0.00000 0.00012 0.00012 -0.92854 D31 -2.92190 0.00000 0.00000 0.00011 0.00011 -2.92179 D32 -3.08799 0.00000 0.00000 0.00013 0.00013 -3.08785 D33 1.04958 0.00000 0.00000 0.00012 0.00012 1.04971 D34 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D35 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D36 1.78047 0.00000 0.00000 -0.00004 -0.00004 1.78043 D37 -1.78833 0.00000 0.00000 -0.00014 -0.00014 -1.78847 D38 -1.78037 0.00000 0.00000 -0.00005 -0.00005 -1.78043 D39 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D40 2.71431 0.00000 0.00000 -0.00002 -0.00002 2.71429 D41 1.78883 0.00000 0.00000 -0.00036 -0.00036 1.78847 D42 -2.71406 0.00000 0.00000 -0.00023 -0.00023 -2.71429 D43 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.256877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3425 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7138 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7643 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9564 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9262 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.364 -DE/DX = 0.0 ! ! A8 A(4,3,11) 87.4068 -DE/DX = 0.0 ! ! A9 A(5,3,11) 102.067 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7137 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1404 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.766 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9585 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9183 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3658 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3976 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0701 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6166 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0821 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8893 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2034 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.898 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6484 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8867 -DE/DX = 0.0 ! ! A26 A(8,14,15) 89.6045 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.0756 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9037 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6503 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -156.9525 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.7043 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 109.9331 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 33.481 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -170.2709 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -59.6334 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.7456 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 169.7529 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0046 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) 174.9986 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) -70.798 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) 52.0644 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 53.1924 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) 167.3957 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -69.7418 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -60.1526 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) 54.0508 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 176.9132 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.4767 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 170.2586 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 59.6221 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9588 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6941 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9424 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0794 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -175.0141 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.7816 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 69.7265 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -53.2082 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -167.4125 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -176.9286 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 60.1367 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -54.0676 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0098 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.0132 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.4637 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.0079 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0045 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 155.5186 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4924 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -155.5042 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 0.0189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259466 0.706726 -0.285140 2 1 0 1.845107 1.224605 -1.044219 3 6 0 0.378234 1.410572 0.509705 4 1 0 0.063251 1.040329 1.480354 5 1 0 0.263618 2.480895 0.400916 6 6 0 1.260907 -0.704387 -0.285086 7 1 0 1.847643 -1.221125 -1.044102 8 6 0 0.381062 -1.409957 0.509732 9 1 0 0.065175 -1.040275 1.480299 10 1 0 0.268469 -2.480485 0.400914 11 6 0 -1.457110 0.689563 -0.253900 12 1 0 -1.985200 1.244982 0.511005 13 1 0 -1.294235 1.242100 -1.171389 14 6 0 -1.455807 -0.692177 -0.254101 15 1 0 -1.982751 -1.248901 0.510631 16 1 0 -1.291592 -1.244164 -1.171672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 C 1.379764 2.144989 0.000000 4 H 2.158516 3.095551 1.085566 0.000000 5 H 2.147105 2.483503 1.081926 1.811233 0.000000 6 C 1.411114 2.153737 2.425666 2.755938 3.407522 7 H 2.153737 2.445731 3.391063 3.830288 4.278103 8 C 2.425647 3.391034 2.820530 2.654621 3.894145 9 H 2.755924 3.830278 2.654564 2.080605 3.688236 10 H 3.407500 4.278071 3.894125 3.688284 4.961382 11 C 2.716810 3.437370 2.114577 2.332846 2.568766 12 H 3.383995 4.134052 2.369228 2.275450 2.568420 13 H 2.755622 3.141965 2.377312 2.985837 2.536466 14 C 3.054603 3.897996 2.892864 2.883999 3.667950 15 H 3.869070 4.815422 3.556269 3.219792 4.355409 16 H 3.331637 3.993738 3.558507 3.753365 4.332179 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379743 2.144975 0.000000 9 H 2.158513 3.095561 1.085564 0.000000 10 H 2.147103 2.483516 1.081919 1.811244 0.000000 11 C 3.054781 3.898274 2.893094 2.883945 3.668189 12 H 3.869239 4.815675 3.556388 3.219622 4.355485 13 H 3.332131 3.994381 3.558960 3.753489 4.332646 14 C 2.716918 3.437538 2.114885 2.332960 2.569089 15 H 3.383929 4.133991 2.369294 2.275474 2.568429 16 H 2.755475 3.141910 2.377473 2.985856 2.536791 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083333 1.818761 0.000000 14 C 1.381741 2.149007 2.146847 0.000000 15 H 2.149058 2.493884 3.083558 1.082787 0.000000 16 H 2.146859 3.083560 2.486265 1.083325 1.818754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.259467 0.706725 -0.285140 2 1 0 1.845108 1.224603 -1.044219 3 6 0 0.378235 1.410572 0.509705 4 1 0 0.063252 1.040329 1.480354 5 1 0 0.263620 2.480895 0.400916 6 6 0 1.260906 -0.704388 -0.285086 7 1 0 1.847642 -1.221127 -1.044102 8 6 0 0.381061 -1.409957 0.509732 9 1 0 0.065174 -1.040275 1.480299 10 1 0 0.268467 -2.480485 0.400914 11 6 0 -1.457109 0.689564 -0.253900 12 1 0 -1.985199 1.244984 0.511005 13 1 0 -1.294234 1.242101 -1.171389 14 6 0 -1.455808 -0.692176 -0.254101 15 1 0 -1.982752 -1.248899 0.510631 16 1 0 -1.291593 -1.244163 -1.171672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990967 3.8662478 2.4556755 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C6H10|HDA14|19-Jan-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.259466,0.706726,-0.28514|H,1.845 107,1.224605,-1.044219|C,0.378234,1.410572,0.509705|H,0.063251,1.04032 9,1.480354|H,0.263618,2.480895,0.400916|C,1.260907,-0.704387,-0.285086 |H,1.847643,-1.221125,-1.044102|C,0.381062,-1.409957,0.509732|H,0.0651 75,-1.040275,1.480299|H,0.268469,-2.480485,0.400914|C,-1.45711,0.68956 3,-0.2539|H,-1.9852,1.244982,0.511005|H,-1.294235,1.2421,-1.171389|C,- 1.455807,-0.692177,-0.254101|H,-1.982751,-1.248901,0.510631|H,-1.29159 2,-1.244164,-1.171672||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602 |RMSD=2.498e-009|RMSF=7.708e-006|Dipole=-0.2091195,-0.0001321,0.058205 3|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 15:27:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercise 1\TS_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.259466,0.706726,-0.28514 H,0,1.845107,1.224605,-1.044219 C,0,0.378234,1.410572,0.509705 H,0,0.063251,1.040329,1.480354 H,0,0.263618,2.480895,0.400916 C,0,1.260907,-0.704387,-0.285086 H,0,1.847643,-1.221125,-1.044102 C,0,0.381062,-1.409957,0.509732 H,0,0.065175,-1.040275,1.480299 H,0,0.268469,-2.480485,0.400914 C,0,-1.45711,0.689563,-0.2539 H,0,-1.9852,1.244982,0.511005 H,0,-1.294235,1.2421,-1.171389 C,0,-1.455807,-0.692177,-0.254101 H,0,-1.982751,-1.248901,0.510631 H,0,-1.291592,-1.244164,-1.171672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3425 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7138 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.7643 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9564 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.9262 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.364 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 87.4068 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 102.067 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7137 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1404 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.766 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9585 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9183 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.3976 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0701 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 89.6166 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 90.0821 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 109.8893 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2034 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.898 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6484 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8867 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 89.6045 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.0756 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9037 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6503 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2043 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -156.9525 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.7043 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 109.9331 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 33.481 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -170.2709 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -59.6334 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.7456 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.7529 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0046 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,12) 174.9986 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,13) -70.798 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,14) 52.0644 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 53.1924 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,13) 167.3957 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,14) -69.7418 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,12) -60.1526 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,13) 54.0508 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,14) 176.9132 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -33.4767 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 170.2586 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) 59.6221 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9588 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6941 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9424 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0794 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -175.0141 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.7816 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 69.7265 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -53.2082 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -167.4125 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -176.9286 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 60.1367 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -54.0676 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,8) 0.0098 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,15) 102.0132 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,16) -102.4637 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.0079 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0045 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 155.5186 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4924 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -155.5042 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 0.0189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259466 0.706726 -0.285140 2 1 0 1.845107 1.224605 -1.044219 3 6 0 0.378234 1.410572 0.509705 4 1 0 0.063251 1.040329 1.480354 5 1 0 0.263618 2.480895 0.400916 6 6 0 1.260907 -0.704387 -0.285086 7 1 0 1.847643 -1.221125 -1.044102 8 6 0 0.381062 -1.409957 0.509732 9 1 0 0.065175 -1.040275 1.480299 10 1 0 0.268469 -2.480485 0.400914 11 6 0 -1.457110 0.689563 -0.253900 12 1 0 -1.985200 1.244982 0.511005 13 1 0 -1.294235 1.242100 -1.171389 14 6 0 -1.455807 -0.692177 -0.254101 15 1 0 -1.982751 -1.248901 0.510631 16 1 0 -1.291592 -1.244164 -1.171672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 C 1.379764 2.144989 0.000000 4 H 2.158516 3.095551 1.085566 0.000000 5 H 2.147105 2.483503 1.081926 1.811233 0.000000 6 C 1.411114 2.153737 2.425666 2.755938 3.407522 7 H 2.153737 2.445731 3.391063 3.830288 4.278103 8 C 2.425647 3.391034 2.820530 2.654621 3.894145 9 H 2.755924 3.830278 2.654564 2.080605 3.688236 10 H 3.407500 4.278071 3.894125 3.688284 4.961382 11 C 2.716810 3.437370 2.114577 2.332846 2.568766 12 H 3.383995 4.134052 2.369228 2.275450 2.568420 13 H 2.755622 3.141965 2.377312 2.985837 2.536466 14 C 3.054603 3.897996 2.892864 2.883999 3.667950 15 H 3.869070 4.815422 3.556269 3.219792 4.355409 16 H 3.331637 3.993738 3.558507 3.753365 4.332179 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379743 2.144975 0.000000 9 H 2.158513 3.095561 1.085564 0.000000 10 H 2.147103 2.483516 1.081919 1.811244 0.000000 11 C 3.054781 3.898274 2.893094 2.883945 3.668189 12 H 3.869239 4.815675 3.556388 3.219622 4.355485 13 H 3.332131 3.994381 3.558960 3.753489 4.332646 14 C 2.716918 3.437538 2.114885 2.332960 2.569089 15 H 3.383929 4.133991 2.369294 2.275474 2.568429 16 H 2.755475 3.141910 2.377473 2.985856 2.536791 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083333 1.818761 0.000000 14 C 1.381741 2.149007 2.146847 0.000000 15 H 2.149058 2.493884 3.083558 1.082787 0.000000 16 H 2.146859 3.083560 2.486265 1.083325 1.818754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.259467 0.706725 -0.285140 2 1 0 1.845108 1.224603 -1.044219 3 6 0 0.378235 1.410572 0.509705 4 1 0 0.063252 1.040329 1.480354 5 1 0 0.263620 2.480895 0.400916 6 6 0 1.260906 -0.704388 -0.285086 7 1 0 1.847642 -1.221127 -1.044102 8 6 0 0.381061 -1.409957 0.509732 9 1 0 0.065174 -1.040275 1.480299 10 1 0 0.268467 -2.480485 0.400914 11 6 0 -1.457109 0.689564 -0.253900 12 1 0 -1.985199 1.244984 0.511005 13 1 0 -1.294234 1.242101 -1.171389 14 6 0 -1.455808 -0.692176 -0.254101 15 1 0 -1.982752 -1.248899 0.510631 16 1 0 -1.291593 -1.244163 -1.171672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990967 3.8662478 2.4556755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469659131 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercise 1\TS_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860186938 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.09D-08 Max=3.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=7.74D-09 Max=1.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.02D-09 Max=1.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) (A) Virtual (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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153935 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268403 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850800 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153876 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.862500 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280316 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280332 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.153935 2 H 0.137504 3 C -0.268403 4 H 0.149200 5 H 0.134654 6 C -0.153876 7 H 0.137500 8 C -0.268466 9 H 0.149207 10 H 0.134660 11 C -0.280316 12 H 0.137445 13 H 0.143854 14 C -0.280332 15 H 0.137449 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 3 C 0.015452 6 C -0.016376 8 C 0.015401 11 C 0.000983 14 C 0.000971 APT charges: 1 1 C -0.194472 2 H 0.154280 3 C -0.219649 4 H 0.122220 5 H 0.154926 6 C -0.194285 7 H 0.154263 8 C -0.219780 9 H 0.122231 10 H 0.154918 11 C -0.303763 12 H 0.150691 13 H 0.135709 14 C -0.303759 15 H 0.150697 16 H 0.135697 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040191 3 C 0.057497 6 C -0.040022 8 C 0.057370 11 C -0.017363 14 C -0.017365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0003 Z= 0.1479 Tot= 0.5517 N-N= 1.440469659131D+02 E-N=-2.461439141638D+02 KE=-2.102708784545D+01 Exact polarizability: 62.760 -0.005 67.156 -6.714 -0.008 33.560 Approx polarizability: 52.476 -0.007 60.149 -7.643 -0.008 24.972 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 --- -948.7497 -2.4183 -1.1789 -0.2275 -0.0062 2.4497 Low frequencies --- 3.0763 144.9934 200.4984 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5134115 4.9033472 3.6311758 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 -- -948.7497 144.9933 200.4984 Red. masses -- 6.8313 2.0452 4.7280 Frc consts -- 3.6229 0.0253 0.1120 IR Inten -- 15.7390 0.5775 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 3 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 5 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 6 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.30 0.17 -0.30 -0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.2988 355.0580 406.8505 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4118 0.6346 1.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 5 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 6 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 10 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 13 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4084 592.4195 661.9788 Red. masses -- 3.6313 2.3567 1.0869 Frc consts -- 0.4674 0.4873 0.2806 IR Inten -- 3.5565 3.2346 5.9984 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 3 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 5 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 14 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9349 796.7757 863.1525 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7703 0.0022 9.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 2 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 3 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 4 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 5 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 6 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 8 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.9554 924.2000 927.0066 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9020 26.7779 0.8800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 3 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 5 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 13 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6971 973.5300 1035.6145 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0770 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 2 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 4 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 5 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.20 0.08 -0.27 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 13 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8439 1092.2803 1092.6686 Red. masses -- 1.4827 1.2142 1.3305 Frc consts -- 0.9592 0.8535 0.9359 IR Inten -- 10.1481 110.5529 2.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 2 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 3 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 0.07 0.04 0.04 4 1 -0.15 0.31 0.10 0.30 0.04 0.10 -0.35 -0.14 -0.16 5 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 6 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 8 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 9 1 0.15 0.31 -0.10 0.36 -0.06 0.12 0.29 -0.13 0.14 10 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 11 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.13 -0.02 -0.08 0.28 0.07 0.15 -0.29 -0.10 -0.15 13 1 -0.20 -0.04 -0.05 0.33 0.08 0.10 -0.38 -0.02 -0.08 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 0.13 -0.02 0.08 0.33 -0.08 0.17 0.23 -0.08 0.12 16 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.31 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4154 1176.4439 1247.8577 Red. masses -- 1.4927 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3243 3.2344 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 5 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0867 1306.1383 1324.1597 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3239 23.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 5 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 6 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 13 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2383 1388.7210 1444.0155 Red. masses -- 1.1035 2.1698 3.9012 Frc consts -- 1.1471 2.4655 4.7929 IR Inten -- 9.6753 15.5381 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 4 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 5 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9553 1609.7838 2704.6845 Red. masses -- 8.9516 7.0491 1.0872 Frc consts -- 13.6024 10.7626 4.6858 IR Inten -- 1.6008 0.1670 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 3 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 4 1 0.11 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 5 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 6 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 9 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 10 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 14 6 0.01 -0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.6949 2711.7330 2735.8140 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4580 10.0030 86.9470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 3 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 5 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 13 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0796 2758.4476 2762.5949 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8549 90.8434 28.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 4 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 5 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 13 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7521 2771.6740 2774.1475 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0278 24.7505 140.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 3 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 4 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 5 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 11 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 12 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 13 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 -0.03 0.10 0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25268 466.79399 734.92659 X 0.99964 -0.00041 -0.02685 Y 0.00041 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39910 3.86625 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.4 (Joules/Mol) 81.09332 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.61 288.47 391.78 510.85 585.37 (Kelvin) 672.50 852.36 952.44 1025.75 1146.38 1241.88 1291.96 1329.72 1333.75 1373.59 1400.69 1490.02 1507.61 1571.55 1572.10 1629.29 1692.64 1795.39 1867.65 1879.24 1905.17 1911.04 1998.06 2077.61 2310.61 2316.12 3891.43 3897.20 3901.57 3936.22 3959.62 3968.79 3974.75 3976.42 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129178D-45 -45.888813 -105.662896 Total V=0 0.357217D+14 13.552933 31.206781 Vib (Bot) 0.329104D-58 -58.482667 -134.661317 Vib (Bot) 1 0.140046D+01 0.146271 0.336801 Vib (Bot) 2 0.994309D+00 -0.002479 -0.005708 Vib (Bot) 3 0.708906D+00 -0.149411 -0.344032 Vib (Bot) 4 0.517918D+00 -0.285739 -0.657938 Vib (Bot) 5 0.435880D+00 -0.360633 -0.830387 Vib (Bot) 6 0.361658D+00 -0.441702 -1.017056 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370367 Vib (V=0) 0.910078D+01 0.959078 2.208360 Vib (V=0) 1 0.198704D+01 0.298207 0.686646 Vib (V=0) 2 0.161295D+01 0.207620 0.478063 Vib (V=0) 3 0.136750D+01 0.135926 0.312981 Vib (V=0) 4 0.121989D+01 0.086320 0.198759 Vib (V=0) 5 0.116332D+01 0.065699 0.151277 Vib (V=0) 6 0.111709D+01 0.048087 0.110725 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015210 -0.000012401 -0.000001821 2 1 -0.000001129 -0.000001592 -0.000002864 3 6 -0.000002723 0.000006053 0.000009875 4 1 -0.000004581 -0.000002428 -0.000004730 5 1 -0.000005788 -0.000000139 -0.000002797 6 6 0.000011211 0.000016561 -0.000011354 7 1 -0.000001626 0.000002030 -0.000003318 8 6 -0.000010239 -0.000004672 0.000013936 9 1 -0.000004529 0.000000004 -0.000006598 10 1 -0.000004715 0.000000143 -0.000001358 11 6 -0.000008921 0.000018010 -0.000000740 12 1 0.000001368 0.000005472 0.000003385 13 1 0.000007803 0.000002585 0.000001732 14 6 0.000006702 -0.000025687 0.000003298 15 1 -0.000000724 -0.000001500 0.000003663 16 1 0.000002684 -0.000002440 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025687 RMS 0.000007708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023645 RMS 0.000004537 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08992 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27336 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56165 Eigenvalues --- 0.56707 0.64387 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D42 1 0.59272 0.59261 -0.16021 0.15735 -0.15620 D40 D4 D20 R2 R8 1 0.15616 -0.13975 0.13972 -0.13641 -0.13637 Angle between quadratic step and forces= 71.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R3 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R5 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R6 3.99597 0.00000 0.00000 0.00029 0.00029 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60734 0.00002 0.00000 0.00004 0.00004 2.60738 R9 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99655 -0.00001 0.00000 -0.00029 -0.00029 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 A1 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A3 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A5 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A6 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A7 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A8 1.52554 -0.00001 0.00000 -0.00016 -0.00016 1.52537 A9 1.78141 -0.00001 0.00000 -0.00006 -0.00006 1.78134 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52538 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78146 -0.00001 0.00000 -0.00011 -0.00011 1.78134 A19 1.56411 0.00000 0.00000 -0.00010 -0.00010 1.56401 A20 1.57223 0.00000 0.00000 -0.00014 -0.00014 1.57209 A21 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A22 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A23 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A26 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A27 1.57212 0.00000 0.00000 -0.00003 -0.00003 1.57209 A28 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -2.73934 0.00000 0.00000 -0.00019 -0.00019 -2.73953 D2 -0.01229 0.00000 0.00000 0.00010 0.00010 -0.01219 D3 1.91869 0.00000 0.00000 0.00002 0.00002 1.91871 D4 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D5 -2.97179 0.00001 0.00000 0.00019 0.00019 -2.97159 D6 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D9 2.96275 0.00000 0.00000 -0.00013 -0.00013 2.96261 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 3.05430 0.00000 0.00000 0.00014 0.00014 3.05445 D12 -1.23566 0.00000 0.00000 0.00017 0.00017 -1.23549 D13 0.90870 0.00000 0.00000 0.00013 0.00013 0.90882 D14 0.92838 0.00000 0.00000 0.00016 0.00016 0.92854 D15 2.92161 0.00000 0.00000 0.00018 0.00018 2.92179 D16 -1.21722 0.00000 0.00000 0.00014 0.00014 -1.21709 D17 -1.04986 0.00000 0.00000 0.00015 0.00015 -1.04971 D18 0.94336 0.00000 0.00000 0.00017 0.00017 0.94354 D19 3.08772 0.00000 0.00000 0.00013 0.00013 3.08785 D20 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D21 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D22 1.04060 0.00000 0.00000 0.00009 0.00009 1.04069 D23 2.73945 0.00000 0.00000 0.00008 0.00008 2.73953 D24 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D25 -1.91886 0.00000 0.00000 0.00014 0.00014 -1.91871 D26 -0.90896 0.00000 0.00000 0.00013 0.00014 -0.90882 D27 -3.05457 0.00000 0.00000 0.00013 0.00013 -3.05445 D28 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D29 1.21696 0.00000 0.00000 0.00013 0.00013 1.21709 D30 -0.92866 0.00000 0.00000 0.00012 0.00012 -0.92854 D31 -2.92190 0.00000 0.00000 0.00011 0.00011 -2.92179 D32 -3.08799 0.00000 0.00000 0.00013 0.00013 -3.08785 D33 1.04958 0.00000 0.00000 0.00012 0.00012 1.04971 D34 -0.94366 0.00000 0.00000 0.00012 0.00012 -0.94354 D35 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D36 1.78047 0.00000 0.00000 -0.00004 -0.00004 1.78043 D37 -1.78833 0.00000 0.00000 -0.00014 -0.00014 -1.78847 D38 -1.78037 0.00000 0.00000 -0.00005 -0.00005 -1.78043 D39 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D40 2.71431 0.00000 0.00000 -0.00002 -0.00002 2.71429 D41 1.78883 0.00000 0.00000 -0.00036 -0.00036 1.78847 D42 -2.71406 0.00000 0.00000 -0.00023 -0.00023 -2.71429 D43 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.256851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1149 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3425 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7138 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7643 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9564 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.9262 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.364 -DE/DX = 0.0 ! ! A8 A(4,3,11) 87.4068 -DE/DX = 0.0 ! ! A9 A(5,3,11) 102.067 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7137 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1404 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.766 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9585 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9183 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3658 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.3976 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0701 -DE/DX = 0.0 ! ! A19 A(3,11,12) 89.6166 -DE/DX = 0.0 ! ! A20 A(3,11,13) 90.0821 -DE/DX = 0.0 ! ! A21 A(3,11,14) 109.8893 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2034 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.898 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6484 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8867 -DE/DX = 0.0 ! ! A26 A(8,14,15) 89.6045 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.0756 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9037 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6503 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2043 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -156.9525 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.7043 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 109.9331 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 33.481 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -170.2709 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -59.6334 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.7456 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 169.7529 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0046 -DE/DX = 0.0 ! ! D11 D(1,3,11,12) 174.9986 -DE/DX = 0.0 ! ! D12 D(1,3,11,13) -70.798 -DE/DX = 0.0 ! ! D13 D(1,3,11,14) 52.0644 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 53.1924 -DE/DX = 0.0 ! ! D15 D(4,3,11,13) 167.3957 -DE/DX = 0.0 ! ! D16 D(4,3,11,14) -69.7418 -DE/DX = 0.0 ! ! D17 D(5,3,11,12) -60.1526 -DE/DX = 0.0 ! ! D18 D(5,3,11,13) 54.0508 -DE/DX = 0.0 ! ! D19 D(5,3,11,14) 176.9132 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.4767 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 170.2586 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 59.6221 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9588 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6941 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9424 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0794 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -175.0141 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.7816 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 69.7265 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -53.2082 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -167.4125 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -176.9286 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 60.1367 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -54.0676 -DE/DX = 0.0 ! ! D35 D(3,11,14,8) 0.0098 -DE/DX = 0.0 ! ! D36 D(3,11,14,15) 102.0132 -DE/DX = 0.0 ! ! D37 D(3,11,14,16) -102.4637 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.0079 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0045 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 155.5186 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4924 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -155.5042 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 15:27:11 2017.