Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9184. 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 24-Nov-2016 ****************************************** %chk=H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optimise-product-PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -0.08993 1.4085 0.32673 C -1.2585 0.66919 -0.25686 C -1.25877 -0.66865 -0.25691 C -0.09052 -1.40848 0.32666 H -0.1767 1.39542 1.43451 H -0.10306 2.4745 0.03173 H -2.06844 1.26685 -0.65962 H -2.06895 -1.26595 -0.65971 H -0.17737 -1.3955 1.43443 H -0.10408 -2.47445 0.03154 C 1.24786 0.7702 -0.09247 C 1.24758 -0.77071 -0.09236 H 1.50473 1.12622 -1.10942 H 2.04922 1.14305 0.57181 H 1.50455 -1.12697 -1.1092 H 2.04866 -1.14376 0.57215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1112 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1061 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5404 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3378 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5009 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1112 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1062 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.5404 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5409 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.725 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.208 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.4841 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 106.038 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.5254 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 109.6984 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.5212 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.0363 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 123.4425 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.5219 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.4422 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.0358 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 108.724 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.2075 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 111.4868 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 106.0377 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 109.5248 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 109.6979 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 114.4685 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.5459 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.0392 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.7556 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.7133 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 105.9694 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 114.4696 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 108.5463 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 109.0383 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 108.7552 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 109.7132 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 105.9692 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -78.1003 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 101.8039 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 165.5122 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -14.5835 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 42.7415 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -137.3543 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -40.4626 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 81.2242 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -163.7667 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 79.91 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -158.4032 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -43.3941 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) -164.0937 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -42.4069 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) 72.6022 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 179.8978 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -179.8961 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 78.1037 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -165.5101 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -42.7384 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -101.7991 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) 14.5872 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 137.3589 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) 40.4451 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,15) -81.2422 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 163.7492 calculate D2E/DX2 analytically ! ! D29 D(9,4,12,11) -79.9275 calculate D2E/DX2 analytically ! ! D30 D(9,4,12,15) 158.3852 calculate D2E/DX2 analytically ! ! D31 D(9,4,12,16) 43.3766 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,11) 164.0771 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,15) 42.3898 calculate D2E/DX2 analytically ! ! D34 D(10,4,12,16) -72.6187 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,4) 0.012 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 121.5848 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -122.9284 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,4) -121.5599 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 0.0129 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 115.4997 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,4) 122.9527 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -115.4744 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 0.0124 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089929 1.408498 0.326733 2 6 0 -1.258498 0.669191 -0.256861 3 6 0 -1.258768 -0.668647 -0.256909 4 6 0 -0.090523 -1.408483 0.326662 5 1 0 -0.176696 1.395422 1.434508 6 1 0 -0.103064 2.474503 0.031728 7 1 0 -2.068439 1.266853 -0.659621 8 1 0 -2.068953 -1.265950 -0.659714 9 1 0 -0.177366 -1.395498 1.434434 10 1 0 -0.104078 -2.474451 0.031539 11 6 0 1.247858 0.770198 -0.092471 12 6 0 1.247576 -0.770708 -0.092355 13 1 0 1.504730 1.126224 -1.109421 14 1 0 2.049223 1.143054 0.571808 15 1 0 1.504547 -1.126974 -1.109195 16 1 0 2.048662 -1.143756 0.572154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.453845 1.337838 0.000000 4 C 2.816981 2.453853 1.500903 0.000000 5 H 1.111245 2.135049 2.879610 3.016062 0.000000 6 H 1.106150 2.162744 3.361303 3.894191 1.771335 7 H 2.215279 1.084168 2.136330 3.470206 2.824995 8 H 3.470200 2.136328 1.084169 2.215274 3.879343 9 H 3.016130 2.879629 2.135037 1.111247 2.790920 10 H 3.894179 3.361301 2.162739 1.106151 4.116979 11 C 1.540400 2.513771 2.894907 2.591059 2.179891 12 C 2.591041 2.894957 2.513813 1.540403 3.008651 13 H 2.164522 2.927655 3.403713 3.321431 3.061247 14 H 2.169445 3.442711 3.861585 3.339004 2.400553 15 H 3.321575 3.403983 2.927860 2.164528 3.957207 16 H 3.338833 3.861522 3.442698 2.169438 3.484723 6 7 8 9 10 6 H 0.000000 7 H 2.408128 0.000000 8 H 4.281799 2.532803 0.000000 9 H 4.117039 3.879347 2.824950 0.000000 10 H 4.948954 4.281795 2.408119 1.771334 0.000000 11 C 2.178318 3.400904 3.933052 3.008811 3.517223 12 C 3.517246 3.933116 3.400959 2.179887 2.178316 13 H 2.388531 3.604113 4.323881 3.957237 4.105474 14 H 2.587814 4.299638 4.927405 3.485121 4.244401 15 H 4.105698 4.324206 3.604338 3.061206 2.388439 16 H 4.244265 4.927355 4.299672 2.400438 2.587915 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167695 0.000000 14 H 1.105655 2.178586 1.767282 0.000000 15 H 2.167690 1.107666 2.253198 2.876712 0.000000 16 H 2.178585 1.105656 2.876867 2.286810 1.767280 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 1.408504 0.093786 0.328076 2 6 0 0.669239 1.299332 -0.174773 3 6 0 -0.668599 1.299646 -0.174815 4 6 0 -1.408477 0.094470 0.328018 5 1 0 1.395417 0.105080 1.439186 6 1 0 2.474513 0.126904 0.034656 7 1 0 1.266930 2.134750 -0.521561 8 1 0 -1.265873 2.135347 -0.521643 9 1 0 -1.395503 0.105839 1.439131 10 1 0 -2.474441 0.128080 0.034488 11 6 0 0.770169 -1.212405 -0.181067 12 6 0 -0.770737 -1.212084 -0.180948 13 1 0 1.126199 -1.399592 -1.213118 14 1 0 1.142993 -2.057066 0.427228 15 1 0 -1.126999 -1.399356 -1.212902 16 1 0 -1.143817 -2.056460 0.427588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174272 4.6014124 2.5921888 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 146.5308925339 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) = -0.175964410593E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9999 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=1.47D-02 Max=9.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.24D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=7.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.56D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254888 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859087 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243539 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 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 H 0.000000 0.877755 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 C -0.156310 3 C -0.156307 4 C -0.254888 5 H 0.140913 6 H 0.128597 7 H 0.134608 8 H 0.134608 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 C -0.243539 13 H 0.128373 14 H 0.122245 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021702 3 C -0.021700 4 C 0.014621 11 C 0.007081 12 C 0.007077 APT charges: 1 1 C -0.254887 2 C -0.156310 3 C -0.156307 4 C -0.254888 5 H 0.140913 6 H 0.128597 7 H 0.134608 8 H 0.134608 9 H 0.140912 10 H 0.128597 11 C -0.243537 12 C -0.243539 13 H 0.128373 14 H 0.122245 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 2 C -0.021702 3 C -0.021700 4 C 0.014621 11 C 0.007081 12 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308925339D+02 E-N=-2.511308772448D+02 KE=-2.116453099713D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.015 -0.004 25.516 0.000 -2.241 20.717 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 -0.000016199 0.000211302 -0.000190509 2 6 -0.000011092 0.000092615 0.000175570 3 6 -0.000011466 -0.000092822 0.000175632 4 6 -0.000016385 -0.000211184 -0.000190404 5 1 0.000015864 0.000075315 -0.000233518 6 1 0.000001726 -0.000219686 -0.000015111 7 1 0.000055099 -0.000036396 0.000072223 8 1 0.000055262 0.000036480 0.000072270 9 1 0.000015847 -0.000075280 -0.000233729 10 1 0.000001843 0.000219746 -0.000015119 11 6 -0.000001556 0.000068565 0.000115629 12 6 -0.000001420 -0.000068713 0.000115626 13 1 0.000008353 -0.000016821 0.000080819 14 1 -0.000052122 -0.000013385 -0.000005069 15 1 0.000008284 0.000016776 0.000080704 16 1 -0.000052038 0.000013488 -0.000005015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233729 RMS 0.000105514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235116 RMS 0.000076852 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00290 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03095 0.03285 0.03355 Eigenvalues --- 0.03451 0.03818 0.04464 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10051 0.10367 0.10433 0.14251 0.15548 Eigenvalues --- 0.16640 0.24278 0.24740 0.25317 0.25328 Eigenvalues --- 0.25386 0.25404 0.26113 0.27110 0.27484 Eigenvalues --- 0.27911 0.33153 0.34431 0.35856 0.37303 Eigenvalues --- 0.43441 0.71341 RFO step: Lambda=-3.90882449D-05 EMin= 2.36982768D-06 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01382052 RMS(Int)= 0.00009380 Iteration 2 RMS(Cart)= 0.00011894 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00012 0.00000 -0.00108 -0.00108 2.83521 R2 2.09995 -0.00023 0.00000 -0.00065 -0.00065 2.09930 R3 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R4 2.91093 -0.00008 0.00000 -0.00081 -0.00081 2.91013 R5 2.52815 0.00008 0.00000 -0.00040 -0.00041 2.52774 R6 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R7 2.83629 -0.00012 0.00000 -0.00108 -0.00109 2.83521 R8 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R9 2.09995 -0.00024 0.00000 -0.00064 -0.00064 2.09931 R10 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09017 R11 2.91094 -0.00008 0.00000 -0.00080 -0.00080 2.91014 R12 2.91189 0.00008 0.00000 -0.00037 -0.00037 2.91152 R13 2.09319 -0.00008 0.00000 -0.00003 -0.00003 2.09316 R14 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08958 R15 2.09318 -0.00008 0.00000 -0.00003 -0.00003 2.09315 R16 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08959 A1 1.89761 -0.00006 0.00000 -0.00119 -0.00118 1.89643 A2 1.94095 0.00001 0.00000 -0.00208 -0.00205 1.93889 A3 1.94577 0.00007 0.00000 0.00517 0.00510 1.95087 A4 1.85071 0.00001 0.00000 -0.00036 -0.00037 1.85034 A5 1.91158 -0.00006 0.00000 -0.00008 -0.00007 1.91151 A6 1.91460 0.00002 0.00000 -0.00173 -0.00170 1.91290 A7 2.08604 0.00003 0.00000 0.00462 0.00454 2.09058 A8 2.04267 -0.00003 0.00000 -0.00243 -0.00239 2.04028 A9 2.15448 0.00000 0.00000 -0.00220 -0.00216 2.15232 A10 2.08605 0.00003 0.00000 0.00464 0.00456 2.09062 A11 2.15447 0.00000 0.00000 -0.00220 -0.00216 2.15231 A12 2.04266 -0.00003 0.00000 -0.00244 -0.00240 2.04025 A13 1.89759 -0.00006 0.00000 -0.00123 -0.00122 1.89637 A14 1.94094 0.00001 0.00000 -0.00210 -0.00207 1.93887 A15 1.94581 0.00007 0.00000 0.00527 0.00520 1.95101 A16 1.85071 0.00001 0.00000 -0.00037 -0.00038 1.85033 A17 1.91157 -0.00006 0.00000 -0.00010 -0.00009 1.91148 A18 1.91459 0.00002 0.00000 -0.00175 -0.00172 1.91287 A19 1.99785 0.00002 0.00000 0.00421 0.00414 2.00199 A20 1.89448 0.00002 0.00000 -0.00045 -0.00043 1.89405 A21 1.90309 -0.00003 0.00000 -0.00124 -0.00121 1.90188 A22 1.89814 -0.00007 0.00000 -0.00117 -0.00115 1.89699 A23 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91376 A24 1.84952 0.00000 0.00000 -0.00057 -0.00058 1.84893 A25 1.99787 0.00002 0.00000 0.00425 0.00417 2.00205 A26 1.89449 0.00002 0.00000 -0.00044 -0.00042 1.89407 A27 1.90308 -0.00003 0.00000 -0.00127 -0.00124 1.90184 A28 1.89814 -0.00007 0.00000 -0.00118 -0.00116 1.89697 A29 1.91486 0.00006 0.00000 -0.00113 -0.00111 1.91375 A30 1.84951 0.00000 0.00000 -0.00057 -0.00059 1.84893 D1 -1.36311 -0.00009 0.00000 -0.02142 -0.02142 -1.38453 D2 1.77681 -0.00003 0.00000 -0.02352 -0.02351 1.75330 D3 2.88873 -0.00007 0.00000 -0.01908 -0.01910 2.86964 D4 -0.25453 -0.00001 0.00000 -0.02118 -0.02118 -0.27571 D5 0.74598 -0.00015 0.00000 -0.01906 -0.01907 0.72690 D6 -2.39728 -0.00010 0.00000 -0.02115 -0.02116 -2.41844 D7 -0.70621 0.00015 0.00000 0.01791 0.01792 -0.68828 D8 1.41763 0.00008 0.00000 0.01891 0.01892 1.43655 D9 -2.85827 0.00008 0.00000 0.01734 0.01736 -2.84091 D10 1.39469 0.00008 0.00000 0.01968 0.01968 1.41437 D11 -2.76466 0.00002 0.00000 0.02069 0.02068 -2.74398 D12 -0.75737 0.00001 0.00000 0.01911 0.01911 -0.73826 D13 -2.86398 0.00007 0.00000 0.01822 0.01823 -2.84575 D14 -0.74014 0.00001 0.00000 0.01922 0.01922 -0.72092 D15 1.26715 0.00000 0.00000 0.01765 0.01766 1.28481 D16 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D17 3.13981 0.00006 0.00000 -0.00223 -0.00222 3.13759 D18 -3.13978 -0.00006 0.00000 0.00229 0.00228 -3.13750 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.36317 0.00009 0.00000 0.02155 0.02155 1.38472 D21 -2.88870 0.00007 0.00000 0.01917 0.01918 -2.86951 D22 -0.74593 0.00015 0.00000 0.01917 0.01919 -0.72673 D23 -1.77673 0.00003 0.00000 0.02370 0.02369 -1.75304 D24 0.25459 0.00001 0.00000 0.02131 0.02132 0.27591 D25 2.39736 0.00010 0.00000 0.02132 0.02133 2.41870 D26 0.70590 -0.00015 0.00000 -0.01856 -0.01857 0.68733 D27 -1.41794 -0.00008 0.00000 -0.01958 -0.01958 -1.43753 D28 2.85796 -0.00008 0.00000 -0.01799 -0.01801 2.83996 D29 -1.39500 -0.00008 0.00000 -0.02033 -0.02033 -1.41533 D30 2.76434 -0.00002 0.00000 -0.02135 -0.02134 2.74300 D31 0.75706 -0.00001 0.00000 -0.01977 -0.01976 0.73730 D32 2.86369 -0.00007 0.00000 -0.01883 -0.01884 2.84484 D33 0.73984 -0.00001 0.00000 -0.01985 -0.01985 0.71999 D34 -1.26744 0.00000 0.00000 -0.01827 -0.01828 -1.28571 D35 0.00021 0.00000 0.00000 0.00045 0.00045 0.00066 D36 2.12206 -0.00002 0.00000 0.00188 0.00187 2.12393 D37 -2.14550 -0.00002 0.00000 -0.00008 -0.00008 -2.14558 D38 -2.12162 0.00002 0.00000 -0.00096 -0.00095 -2.12257 D39 0.00023 0.00000 0.00000 0.00047 0.00047 0.00070 D40 2.01585 0.00000 0.00000 -0.00149 -0.00148 2.01437 D41 2.14593 0.00002 0.00000 0.00098 0.00098 2.14691 D42 -2.01541 0.00000 0.00000 0.00242 0.00241 -2.01300 D43 0.00022 0.00000 0.00000 0.00046 0.00046 0.00067 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.052354 0.001800 NO RMS Displacement 0.013805 0.001200 NO Predicted change in Energy=-1.978321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089197 1.414033 0.318413 2 6 0 -1.261068 0.669123 -0.249758 3 6 0 -1.261334 -0.668500 -0.249897 4 6 0 -0.089834 -1.414039 0.318210 5 1 0 -0.175769 1.421279 1.425913 6 1 0 -0.101489 2.474515 0.004393 7 1 0 -2.077860 1.264955 -0.641727 8 1 0 -2.078369 -1.263916 -0.641998 9 1 0 -0.176662 -1.421631 1.425691 10 1 0 -0.102509 -2.474413 0.003834 11 6 0 1.249062 0.770106 -0.088937 12 6 0 1.248845 -0.770603 -0.088566 13 1 0 1.515673 1.124762 -1.103839 14 1 0 2.045747 1.141997 0.581656 15 1 0 1.516068 -1.125803 -1.103115 16 1 0 2.044978 -1.142389 0.582746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500330 0.000000 3 C 2.456384 1.337623 0.000000 4 C 2.828072 2.456407 1.500328 0.000000 5 H 1.110902 2.133421 2.890322 3.045229 0.000000 6 H 1.106066 2.160707 3.359828 3.901213 1.770746 7 H 2.213340 1.084346 2.135063 3.471417 2.813809 8 H 3.471398 2.135058 1.084348 2.213324 3.886697 9 H 3.045441 2.890384 2.133382 1.110906 2.842911 10 H 3.901173 3.359820 2.160689 1.106068 4.147782 11 C 1.539972 2.517302 2.897858 2.594012 2.179206 12 C 2.593960 2.898009 2.517429 1.539980 3.021179 13 H 2.163814 2.940638 3.414201 3.323460 3.057539 14 H 2.168246 3.442366 3.860850 3.341172 2.392886 15 H 3.323911 3.415034 2.941269 2.163831 3.968113 16 H 3.340639 3.860645 3.442319 2.168224 3.495002 6 7 8 9 10 6 H 0.000000 7 H 2.405524 0.000000 8 H 4.278053 2.528871 0.000000 9 H 4.147975 3.886711 2.813664 0.000000 10 H 4.948928 4.278042 2.405499 1.770742 0.000000 11 C 2.176627 3.408645 3.938898 3.021672 3.516000 12 C 3.516082 3.939093 3.408812 2.179193 2.176618 13 H 2.380173 3.625836 4.340072 3.968204 4.098721 14 H 2.592192 4.303013 4.928903 3.496239 4.245857 15 H 4.099433 4.341074 3.626525 3.057402 2.379890 16 H 4.245445 4.928736 4.303110 2.392534 2.592514 11 12 13 14 15 11 C 0.000000 12 C 1.540709 0.000000 13 H 1.107650 2.166653 0.000000 14 H 1.105760 2.177680 1.766966 0.000000 15 H 2.166638 1.107648 2.250565 2.874357 0.000000 16 H 2.177677 1.105763 2.874840 2.284386 1.766960 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 1.414072 0.093450 0.319048 2 6 0 0.669721 1.300742 -0.170213 3 6 0 -0.667902 1.301631 -0.170343 4 6 0 -1.413999 0.095400 0.318869 5 1 0 1.421317 0.106430 1.429851 6 1 0 2.474571 0.126039 0.006541 7 1 0 1.265942 2.141442 -0.507184 8 1 0 -1.262929 2.143130 -0.507437 9 1 0 -1.421593 0.108642 1.429670 10 1 0 -2.474356 0.129369 0.006018 11 6 0 0.769547 -1.214573 -0.176102 12 6 0 -0.771162 -1.213674 -0.175728 13 1 0 1.124119 -1.413500 -1.206440 14 1 0 1.141048 -2.054121 0.440219 15 1 0 -1.126446 -1.412907 -1.205759 16 1 0 -1.143337 -2.052376 0.441342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100221 4.6009873 2.5812899 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 146.4726539899 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optimise-product-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 0.000001 0.000216 Ang= 0.06 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) = -0.178017146899E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001145 0.000019404 -0.000017392 2 6 -0.000010070 0.000003018 0.000008382 3 6 -0.000010328 -0.000002781 0.000008631 4 6 0.000000954 -0.000019876 -0.000017646 5 1 0.000001027 0.000007328 0.000000979 6 1 -0.000000935 -0.000001721 -0.000003740 7 1 0.000001532 -0.000000279 0.000001708 8 1 0.000001518 0.000000288 0.000001724 9 1 0.000001009 -0.000007412 0.000000978 10 1 -0.000000982 0.000001735 -0.000003818 11 6 0.000008033 0.000001166 0.000007223 12 6 0.000008358 -0.000000947 0.000007954 13 1 0.000000446 0.000001040 0.000001385 14 1 -0.000001150 -0.000002766 0.000001066 15 1 0.000000622 -0.000001026 0.000001412 16 1 -0.000001180 0.000002828 0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019876 RMS 0.000006765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015993 RMS 0.000004735 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.05D-05 DEPred=-1.98D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2977D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Eigenvalues --- 0.00000 0.00275 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03093 0.03280 0.03355 Eigenvalues --- 0.03451 0.03818 0.04448 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10050 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16640 0.24278 0.24739 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26119 0.27110 0.27491 Eigenvalues --- 0.27911 0.33153 0.34430 0.35858 0.37302 Eigenvalues --- 0.43482 0.71337 Eigenvalue 1 is 2.37D-06 Eigenvector: D39 D42 D40 D36 D38 1 -0.24270 -0.23845 -0.23844 -0.23487 -0.23486 D43 D37 D41 D35 D30 1 -0.23420 -0.23062 -0.23062 -0.22704 0.17029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.35398016D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07384 -0.07384 Iteration 1 RMS(Cart)= 0.00107818 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83521 0.00001 -0.00008 0.00004 -0.00004 2.83517 R2 2.09930 0.00000 -0.00005 0.00005 0.00001 2.09931 R3 2.09016 0.00000 -0.00001 0.00004 0.00003 2.09019 R4 2.91013 0.00001 -0.00006 0.00002 -0.00004 2.91009 R5 2.52774 0.00002 -0.00003 0.00001 -0.00003 2.52772 R6 2.04912 0.00000 0.00002 0.00001 0.00004 2.04915 R7 2.83521 0.00001 -0.00008 0.00003 -0.00005 2.83516 R8 2.04912 0.00000 0.00002 0.00002 0.00004 2.04916 R9 2.09931 0.00000 -0.00005 0.00006 0.00001 2.09932 R10 2.09017 0.00000 -0.00001 0.00005 0.00004 2.09020 R11 2.91014 0.00001 -0.00006 0.00004 -0.00002 2.91012 R12 2.91152 0.00001 -0.00003 0.00001 -0.00002 2.91150 R13 2.09316 0.00000 0.00000 0.00002 0.00001 2.09317 R14 2.08958 0.00000 0.00001 0.00000 0.00002 2.08960 R15 2.09315 0.00000 0.00000 0.00001 0.00001 2.09316 R16 2.08959 0.00000 0.00001 0.00001 0.00002 2.08961 A1 1.89643 0.00000 -0.00009 0.00006 -0.00003 1.89640 A2 1.93889 0.00000 -0.00015 0.00001 -0.00014 1.93875 A3 1.95087 0.00000 0.00038 -0.00009 0.00028 1.95115 A4 1.85034 0.00000 -0.00003 -0.00001 -0.00004 1.85030 A5 1.91151 0.00000 -0.00001 0.00002 0.00002 1.91152 A6 1.91290 0.00000 -0.00013 0.00003 -0.00010 1.91280 A7 2.09058 0.00000 0.00034 0.00001 0.00034 2.09092 A8 2.04028 0.00000 -0.00018 -0.00001 -0.00018 2.04010 A9 2.15232 0.00000 -0.00016 0.00000 -0.00016 2.15216 A10 2.09062 0.00000 0.00034 0.00004 0.00037 2.09099 A11 2.15231 0.00000 -0.00016 -0.00002 -0.00017 2.15214 A12 2.04025 0.00000 -0.00018 -0.00003 -0.00020 2.04005 A13 1.89637 0.00000 -0.00009 0.00000 -0.00008 1.89629 A14 1.93887 0.00000 -0.00015 -0.00002 -0.00017 1.93870 A15 1.95101 0.00000 0.00038 0.00004 0.00042 1.95143 A16 1.85033 0.00000 -0.00003 -0.00002 -0.00005 1.85027 A17 1.91148 0.00000 -0.00001 -0.00001 -0.00001 1.91146 A18 1.91287 0.00000 -0.00013 0.00000 -0.00012 1.91275 A19 2.00199 0.00000 0.00031 0.00000 0.00030 2.00229 A20 1.89405 0.00000 -0.00003 -0.00003 -0.00006 1.89399 A21 1.90188 0.00000 -0.00009 0.00003 -0.00006 1.90182 A22 1.89699 -0.00001 -0.00008 0.00002 -0.00007 1.89692 A23 1.91376 0.00000 -0.00008 -0.00003 -0.00011 1.91365 A24 1.84893 0.00000 -0.00004 0.00002 -0.00002 1.84891 A25 2.00205 0.00000 0.00031 0.00005 0.00035 2.00240 A26 1.89407 0.00000 -0.00003 -0.00002 -0.00005 1.89402 A27 1.90184 0.00000 -0.00009 -0.00001 -0.00010 1.90174 A28 1.89697 -0.00001 -0.00009 0.00000 -0.00009 1.89689 A29 1.91375 0.00000 -0.00008 -0.00004 -0.00011 1.91364 A30 1.84893 0.00000 -0.00004 0.00001 -0.00003 1.84889 D1 -1.38453 -0.00001 -0.00158 0.00004 -0.00155 -1.38608 D2 1.75330 0.00000 -0.00174 0.00013 -0.00160 1.75170 D3 2.86964 -0.00001 -0.00141 0.00001 -0.00140 2.86824 D4 -0.27571 0.00000 -0.00156 0.00011 -0.00146 -0.27717 D5 0.72690 -0.00001 -0.00141 0.00004 -0.00137 0.72554 D6 -2.41844 -0.00001 -0.00156 0.00014 -0.00143 -2.41987 D7 -0.68828 0.00001 0.00132 -0.00040 0.00092 -0.68736 D8 1.43655 0.00001 0.00140 -0.00041 0.00099 1.43754 D9 -2.84091 0.00001 0.00128 -0.00038 0.00090 -2.84001 D10 1.41437 0.00001 0.00145 -0.00038 0.00108 1.41545 D11 -2.74398 0.00000 0.00153 -0.00038 0.00114 -2.74284 D12 -0.73826 0.00000 0.00141 -0.00036 0.00105 -0.73720 D13 -2.84575 0.00001 0.00135 -0.00036 0.00098 -2.84476 D14 -0.72092 0.00000 0.00142 -0.00037 0.00105 -0.71987 D15 1.28481 0.00000 0.00130 -0.00034 0.00096 1.28577 D16 0.00009 0.00000 0.00000 0.00008 0.00008 0.00017 D17 3.13759 0.00001 -0.00016 0.00010 -0.00006 3.13753 D18 -3.13750 -0.00001 0.00017 -0.00002 0.00015 -3.13735 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D20 1.38472 0.00001 0.00159 0.00014 0.00173 1.38645 D21 -2.86951 0.00001 0.00142 0.00010 0.00152 -2.86799 D22 -0.72673 0.00001 0.00142 0.00012 0.00154 -0.72519 D23 -1.75304 0.00000 0.00175 0.00011 0.00186 -1.75118 D24 0.27591 0.00000 0.00157 0.00008 0.00166 0.27757 D25 2.41870 0.00001 0.00158 0.00010 0.00167 2.42037 D26 0.68733 -0.00001 -0.00137 -0.00048 -0.00185 0.68548 D27 -1.43753 -0.00001 -0.00145 -0.00050 -0.00194 -1.43947 D28 2.83996 -0.00001 -0.00133 -0.00050 -0.00183 2.83813 D29 -1.41533 -0.00001 -0.00150 -0.00051 -0.00201 -1.41734 D30 2.74300 0.00000 -0.00158 -0.00052 -0.00210 2.74091 D31 0.73730 0.00000 -0.00146 -0.00052 -0.00198 0.73532 D32 2.84484 -0.00001 -0.00139 -0.00048 -0.00187 2.84298 D33 0.71999 0.00000 -0.00147 -0.00049 -0.00196 0.71803 D34 -1.28571 0.00000 -0.00135 -0.00049 -0.00184 -1.28755 D35 0.00066 0.00000 0.00003 0.00061 0.00064 0.00129 D36 2.12393 0.00000 0.00014 0.00061 0.00075 2.12468 D37 -2.14558 0.00000 -0.00001 0.00061 0.00060 -2.14498 D38 -2.12257 0.00000 -0.00007 0.00064 0.00057 -2.12201 D39 0.00070 0.00000 0.00003 0.00064 0.00068 0.00138 D40 2.01437 0.00000 -0.00011 0.00064 0.00053 2.01490 D41 2.14691 0.00000 0.00007 0.00062 0.00069 2.14761 D42 -2.01300 0.00000 0.00018 0.00063 0.00080 -2.01220 D43 0.00067 0.00000 0.00003 0.00062 0.00065 0.00133 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004437 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-1.043478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089118 1.414464 0.317891 2 6 0 -1.261264 0.669173 -0.249148 3 6 0 -1.261523 -0.668437 -0.249418 4 6 0 -0.089813 -1.414500 0.317498 5 1 0 -0.175540 1.423109 1.425396 6 1 0 -0.101384 2.474579 0.002574 7 1 0 -2.078549 1.264904 -0.640298 8 1 0 -2.079051 -1.263676 -0.640824 9 1 0 -0.176737 -1.423857 1.424967 10 1 0 -0.102411 -2.474410 0.001487 11 6 0 1.249102 0.770112 -0.088844 12 6 0 1.248981 -0.770588 -0.088106 13 1 0 1.516076 1.124473 -1.103762 14 1 0 2.045638 1.142100 0.581888 15 1 0 1.517300 -1.125921 -1.102326 16 1 0 2.044574 -1.142048 0.584044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500307 0.000000 3 C 2.456593 1.337610 0.000000 4 C 2.828964 2.456640 1.500303 0.000000 5 H 1.110905 2.133381 2.891180 3.047427 0.000000 6 H 1.106083 2.160597 3.359758 3.901826 1.770737 7 H 2.213218 1.084366 2.134977 3.471549 2.813106 8 H 3.471513 2.134968 1.084371 2.213188 3.887342 9 H 3.047845 2.891303 2.133304 1.110914 2.846966 10 H 3.901747 3.359743 2.160563 1.106088 4.150123 11 C 1.539953 2.517504 2.898008 2.594289 2.179204 12 C 2.594185 2.898306 2.517755 1.539970 3.021962 13 H 2.163756 2.941307 3.414600 3.323439 3.057350 14 H 2.168193 3.442366 3.860885 3.341595 2.392510 15 H 3.324327 3.416240 2.942550 2.163790 3.968959 16 H 3.340544 3.860479 3.442273 2.168152 3.495255 6 7 8 9 10 6 H 0.000000 7 H 2.405365 0.000000 8 H 4.277812 2.528580 0.000000 9 H 4.150504 3.887370 2.812819 0.000000 10 H 4.948989 4.277789 2.405316 1.770729 0.000000 11 C 2.176552 3.409133 3.939236 3.022935 3.515917 12 C 3.516080 3.939620 3.409462 2.179179 2.176534 13 H 2.379694 3.627100 4.340796 3.969140 4.097931 14 H 2.592453 4.303225 4.929081 3.497695 4.246190 15 H 4.099335 4.342769 3.628457 3.057079 2.379136 16 H 4.245378 4.928750 4.303415 2.391817 2.593088 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 1.107658 2.166600 0.000000 14 H 1.105769 2.177597 1.766964 0.000000 15 H 2.166568 1.107654 2.250395 2.873958 0.000000 16 H 2.177593 1.105774 2.874912 2.284150 1.766953 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 1.414551 0.092547 0.318460 2 6 0 0.670576 1.300446 -0.169802 3 6 0 -0.667032 1.302178 -0.170058 4 6 0 -1.414410 0.096346 0.318106 5 1 0 1.423207 0.105509 1.429256 6 1 0 2.474703 0.124490 0.004649 7 1 0 1.267225 2.141166 -0.506031 8 1 0 -1.261353 2.144454 -0.506530 9 1 0 -1.423755 0.109831 1.428899 10 1 0 -2.474282 0.130975 0.003617 11 6 0 0.768777 -1.215135 -0.175908 12 6 0 -0.771922 -1.213386 -0.175169 13 1 0 1.122925 -1.414773 -1.206263 14 1 0 1.139850 -2.054699 0.440665 15 1 0 -1.127470 -1.413639 -1.204917 16 1 0 -1.144296 -2.051293 0.442880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093083 4.6009390 2.5804410 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 146.4673581419 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optimise-product-PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000002 0.000317 Ang= 0.04 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) = -0.178028293095E-02 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000264 0.000001264 -0.000001208 2 6 -0.000000671 0.000000506 0.000000504 3 6 -0.000001064 -0.000000116 0.000000934 4 6 -0.000000048 -0.000001975 -0.000001658 5 1 0.000000077 0.000000368 0.000000112 6 1 -0.000000031 -0.000000056 -0.000000080 7 1 0.000000175 -0.000000012 0.000000009 8 1 0.000000151 0.000000027 0.000000040 9 1 0.000000075 -0.000000567 0.000000120 10 1 -0.000000127 0.000000094 -0.000000271 11 6 0.000000433 0.000000288 0.000000073 12 6 0.000000951 0.000000065 0.000001215 13 1 -0.000000215 -0.000000009 0.000000009 14 1 -0.000000018 -0.000000082 -0.000000085 15 1 0.000000198 -0.000000024 0.000000114 16 1 -0.000000151 0.000000229 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001350 RMS 0.000000379 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-07 DEPred=-1.04D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.80D-03 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00260 0.00769 0.01583 0.01702 Eigenvalues --- 0.02810 0.03006 0.03091 0.03273 0.03355 Eigenvalues --- 0.03451 0.03818 0.04434 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10048 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16637 0.24278 0.24738 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26117 0.27110 0.27490 Eigenvalues --- 0.27911 0.33153 0.34430 0.35857 0.37302 Eigenvalues --- 0.43473 0.71318 Eigenvalue 1 is 2.35D-06 Eigenvector: D39 D42 D40 D36 D38 1 -0.24267 -0.23862 -0.23824 -0.23499 -0.23473 D43 D41 D37 D35 D30 1 -0.23419 -0.23068 -0.23055 -0.22704 0.17252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.58373540D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.90857 0.10315 -0.01171 Iteration 1 RMS(Cart)= 0.00047177 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83517 0.00000 -0.00001 0.00001 0.00000 2.83517 R2 2.09931 0.00000 -0.00001 0.00000 -0.00001 2.09930 R3 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 R4 2.91009 0.00000 -0.00001 -0.00001 -0.00001 2.91007 R5 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.83516 0.00000 -0.00001 0.00000 -0.00001 2.83516 R8 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R9 2.09932 0.00000 -0.00001 0.00002 0.00001 2.09933 R10 2.09020 0.00000 -0.00001 0.00001 0.00001 2.09021 R11 2.91012 0.00000 -0.00001 0.00002 0.00001 2.91013 R12 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R13 2.09317 0.00000 0.00000 0.00001 0.00000 2.09317 R14 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 R15 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 R16 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A1 1.89640 0.00000 -0.00001 0.00005 0.00004 1.89644 A2 1.93875 0.00000 -0.00001 0.00002 0.00001 1.93876 A3 1.95115 0.00000 0.00003 -0.00013 -0.00010 1.95105 A4 1.85030 0.00000 0.00000 0.00001 0.00001 1.85031 A5 1.91152 0.00000 0.00000 0.00003 0.00003 1.91155 A6 1.91280 0.00000 -0.00001 0.00003 0.00001 1.91282 A7 2.09092 0.00000 0.00002 -0.00003 -0.00001 2.09091 A8 2.04010 0.00000 -0.00001 0.00002 0.00001 2.04011 A9 2.15216 0.00000 -0.00001 0.00001 0.00000 2.15216 A10 2.09099 0.00000 0.00002 0.00004 0.00005 2.09104 A11 2.15214 0.00000 -0.00001 -0.00001 -0.00002 2.15211 A12 2.04005 0.00000 -0.00001 -0.00002 -0.00003 2.04002 A13 1.89629 0.00000 -0.00001 -0.00004 -0.00005 1.89624 A14 1.93870 0.00000 -0.00001 -0.00002 -0.00003 1.93867 A15 1.95143 0.00000 0.00002 0.00012 0.00014 1.95157 A16 1.85027 0.00000 0.00000 -0.00002 -0.00002 1.85026 A17 1.91146 0.00000 0.00000 -0.00003 -0.00003 1.91143 A18 1.91275 0.00000 -0.00001 -0.00002 -0.00003 1.91272 A19 2.00229 0.00000 0.00002 -0.00004 -0.00002 2.00227 A20 1.89399 0.00000 0.00000 -0.00002 -0.00002 1.89397 A21 1.90182 0.00000 -0.00001 0.00004 0.00003 1.90185 A22 1.89692 0.00000 -0.00001 0.00002 0.00001 1.89693 A23 1.91365 0.00000 0.00000 0.00000 0.00000 1.91364 A24 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 A25 2.00240 0.00000 0.00002 0.00005 0.00007 2.00247 A26 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A27 1.90174 0.00000 -0.00001 -0.00003 -0.00004 1.90170 A28 1.89689 0.00000 -0.00001 -0.00002 -0.00002 1.89686 A29 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91362 A30 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 D1 -1.38608 0.00000 -0.00011 0.00016 0.00005 -1.38603 D2 1.75170 0.00000 -0.00013 0.00024 0.00011 1.75181 D3 2.86824 0.00000 -0.00010 0.00010 0.00000 2.86824 D4 -0.27717 0.00000 -0.00011 0.00018 0.00007 -0.27711 D5 0.72554 0.00000 -0.00010 0.00015 0.00005 0.72558 D6 -2.41987 0.00000 -0.00012 0.00022 0.00011 -2.41976 D7 -0.68736 0.00000 0.00013 -0.00083 -0.00070 -0.68806 D8 1.43754 0.00000 0.00013 -0.00085 -0.00072 1.43682 D9 -2.84001 0.00000 0.00012 -0.00083 -0.00071 -2.84072 D10 1.41545 0.00000 0.00013 -0.00083 -0.00070 1.41475 D11 -2.74284 0.00000 0.00014 -0.00085 -0.00071 -2.74355 D12 -0.73720 0.00000 0.00013 -0.00083 -0.00070 -0.73790 D13 -2.84476 0.00000 0.00012 -0.00078 -0.00066 -2.84543 D14 -0.71987 0.00000 0.00013 -0.00081 -0.00068 -0.72054 D15 1.28577 0.00000 0.00012 -0.00078 -0.00066 1.28510 D16 0.00017 0.00000 -0.00001 0.00015 0.00015 0.00032 D17 3.13753 0.00000 -0.00002 0.00009 0.00007 3.13760 D18 -3.13735 0.00000 0.00001 0.00007 0.00008 -3.13727 D19 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D20 1.38645 0.00000 0.00009 0.00017 0.00027 1.38672 D21 -2.86799 0.00000 0.00009 0.00012 0.00020 -2.86779 D22 -0.72519 0.00000 0.00008 0.00016 0.00025 -0.72495 D23 -1.75118 0.00000 0.00011 0.00023 0.00034 -1.75084 D24 0.27757 0.00000 0.00010 0.00017 0.00027 0.27784 D25 2.42037 0.00000 0.00010 0.00022 0.00031 2.42068 D26 0.68548 0.00000 -0.00005 -0.00084 -0.00089 0.68458 D27 -1.43947 0.00000 -0.00005 -0.00086 -0.00092 -1.44038 D28 2.83813 0.00000 -0.00004 -0.00085 -0.00089 2.83724 D29 -1.41734 0.00000 -0.00005 -0.00085 -0.00090 -1.41824 D30 2.74091 0.00000 -0.00006 -0.00087 -0.00093 2.73998 D31 0.73532 0.00000 -0.00005 -0.00085 -0.00090 0.73442 D32 2.84298 0.00000 -0.00005 -0.00080 -0.00085 2.84212 D33 0.71803 0.00000 -0.00005 -0.00082 -0.00088 0.71716 D34 -1.28755 0.00000 -0.00005 -0.00080 -0.00085 -1.28840 D35 0.00129 0.00000 -0.00005 0.00115 0.00110 0.00239 D36 2.12468 0.00000 -0.00005 0.00118 0.00114 2.12581 D37 -2.14498 0.00000 -0.00006 0.00116 0.00111 -2.14388 D38 -2.12201 0.00000 -0.00006 0.00119 0.00113 -2.12088 D39 0.00138 0.00000 -0.00006 0.00122 0.00117 0.00254 D40 2.01490 0.00000 -0.00007 0.00120 0.00114 2.01604 D41 2.14761 0.00000 -0.00005 0.00117 0.00111 2.14872 D42 -2.01220 0.00000 -0.00005 0.00120 0.00116 -2.01104 D43 0.00133 0.00000 -0.00005 0.00118 0.00113 0.00245 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-3.099727D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1061 -DE/DX = 0.0 ! ! R11 R(4,12) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1058 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1077 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.6556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0822 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.7924 -DE/DX = 0.0 ! ! A4 A(5,1,6) 106.0145 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5222 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.5954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8008 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.8891 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.3097 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8049 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.3083 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(3,4,9) 108.6494 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0794 -DE/DX = 0.0 ! ! A15 A(3,4,12) 111.8086 -DE/DX = 0.0 ! ! A16 A(9,4,10) 106.0129 -DE/DX = 0.0 ! ! A17 A(9,4,12) 109.5186 -DE/DX = 0.0 ! ! A18 A(10,4,12) 109.5926 -DE/DX = 0.0 ! ! A19 A(1,11,12) 114.7228 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(1,11,14) 108.9662 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6857 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6439 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9348 -DE/DX = 0.0 ! ! A25 A(4,12,11) 114.729 -DE/DX = 0.0 ! ! A26 A(4,12,15) 108.5194 -DE/DX = 0.0 ! ! A27 A(4,12,16) 108.9617 -DE/DX = 0.0 ! ! A28 A(11,12,15) 108.6835 -DE/DX = 0.0 ! ! A29 A(11,12,16) 109.6432 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9338 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -79.4164 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 100.365 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 164.3378 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -15.8808 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 41.5701 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -138.6485 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -39.3828 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 82.3649 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -162.7208 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 81.0993 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -157.153 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -42.2387 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) -162.993 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -41.2453 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) 73.669 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0099 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 179.7672 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -179.7568 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 79.4376 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -164.3238 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -41.5504 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -100.335 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) 15.9035 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 138.677 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) 39.2749 -DE/DX = 0.0 ! ! D27 D(3,4,12,15) -82.4754 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 162.6129 -DE/DX = 0.0 ! ! D29 D(9,4,12,11) -81.2073 -DE/DX = 0.0 ! ! D30 D(9,4,12,15) 157.0423 -DE/DX = 0.0 ! ! D31 D(9,4,12,16) 42.1307 -DE/DX = 0.0 ! ! D32 D(10,4,12,11) 162.8906 -DE/DX = 0.0 ! ! D33 D(10,4,12,15) 41.1403 -DE/DX = 0.0 ! ! D34 D(10,4,12,16) -73.7714 -DE/DX = 0.0 ! ! D35 D(1,11,12,4) 0.0741 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 121.735 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -122.8985 -DE/DX = 0.0 ! ! D38 D(13,11,12,4) -121.582 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 0.0789 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 115.4454 -DE/DX = 0.0 ! ! D41 D(14,11,12,4) 123.0487 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -115.2904 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 0.0761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089118 1.414464 0.317891 2 6 0 -1.261264 0.669173 -0.249148 3 6 0 -1.261523 -0.668437 -0.249418 4 6 0 -0.089813 -1.414500 0.317498 5 1 0 -0.175540 1.423109 1.425396 6 1 0 -0.101384 2.474579 0.002574 7 1 0 -2.078549 1.264904 -0.640298 8 1 0 -2.079051 -1.263676 -0.640824 9 1 0 -0.176737 -1.423857 1.424967 10 1 0 -0.102411 -2.474410 0.001487 11 6 0 1.249102 0.770112 -0.088844 12 6 0 1.248981 -0.770588 -0.088106 13 1 0 1.516076 1.124473 -1.103762 14 1 0 2.045638 1.142100 0.581888 15 1 0 1.517300 -1.125921 -1.102326 16 1 0 2.044574 -1.142048 0.584044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500307 0.000000 3 C 2.456593 1.337610 0.000000 4 C 2.828964 2.456640 1.500303 0.000000 5 H 1.110905 2.133381 2.891180 3.047427 0.000000 6 H 1.106083 2.160597 3.359758 3.901826 1.770737 7 H 2.213218 1.084366 2.134977 3.471549 2.813106 8 H 3.471513 2.134968 1.084371 2.213188 3.887342 9 H 3.047845 2.891303 2.133304 1.110914 2.846966 10 H 3.901747 3.359743 2.160563 1.106088 4.150123 11 C 1.539953 2.517504 2.898008 2.594289 2.179204 12 C 2.594185 2.898306 2.517755 1.539970 3.021962 13 H 2.163756 2.941307 3.414600 3.323439 3.057350 14 H 2.168193 3.442366 3.860885 3.341595 2.392510 15 H 3.324327 3.416240 2.942550 2.163790 3.968959 16 H 3.340544 3.860479 3.442273 2.168152 3.495255 6 7 8 9 10 6 H 0.000000 7 H 2.405365 0.000000 8 H 4.277812 2.528580 0.000000 9 H 4.150504 3.887370 2.812819 0.000000 10 H 4.948989 4.277789 2.405316 1.770729 0.000000 11 C 2.176552 3.409133 3.939236 3.022935 3.515917 12 C 3.516080 3.939620 3.409462 2.179179 2.176534 13 H 2.379694 3.627100 4.340796 3.969140 4.097931 14 H 2.592453 4.303225 4.929081 3.497695 4.246190 15 H 4.099335 4.342769 3.628457 3.057079 2.379136 16 H 4.245378 4.928750 4.303415 2.391817 2.593088 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 1.107658 2.166600 0.000000 14 H 1.105769 2.177597 1.766964 0.000000 15 H 2.166568 1.107654 2.250395 2.873958 0.000000 16 H 2.177593 1.105774 2.874912 2.284150 1.766953 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 1.414551 0.092547 0.318460 2 6 0 0.670576 1.300446 -0.169802 3 6 0 -0.667032 1.302178 -0.170058 4 6 0 -1.414410 0.096346 0.318106 5 1 0 1.423207 0.105509 1.429256 6 1 0 2.474703 0.124490 0.004649 7 1 0 1.267225 2.141166 -0.506031 8 1 0 -1.261353 2.144454 -0.506530 9 1 0 -1.423755 0.109831 1.428899 10 1 0 -2.474282 0.130975 0.003617 11 6 0 0.768777 -1.215135 -0.175908 12 6 0 -0.771922 -1.213386 -0.175169 13 1 0 1.122925 -1.414773 -1.206263 14 1 0 1.139850 -2.054699 0.440665 15 1 0 -1.127470 -1.413639 -1.204917 16 1 0 -1.144296 -2.051293 0.442880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093083 4.6009390 2.5804410 ********************************************************************** 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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156187 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871306 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243394 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243402 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 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871811 0.000000 0.000000 0.000000 14 H 0.000000 0.877795 0.000000 0.000000 15 H 0.000000 0.000000 0.871829 0.000000 16 H 0.000000 0.000000 0.000000 0.877792 Mulliken charges: 1 1 C -0.254790 2 C -0.156187 3 C -0.156168 4 C -0.254792 5 H 0.140855 6 H 0.128694 7 H 0.134437 8 H 0.134434 9 H 0.140847 10 H 0.128696 11 C -0.243394 12 C -0.243402 13 H 0.128189 14 H 0.122205 15 H 0.128171 16 H 0.122208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014758 2 C -0.021750 3 C -0.021734 4 C 0.014750 11 C 0.007000 12 C 0.006977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673581419D+02 E-N=-2.510022099169D+02 KE=-2.116446028854D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C6H10|HJK114|24-Nov-2016| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-0.0891177886,1.4144636641,0.3178911142|C,-1. 2612644875,0.6691725202,-0.2491477744|C,-1.2615233342,-0.6684369427,-0 .2494178883|C,-0.0898125335,-1.4145001474,0.3174982266|H,-0.1755397451 ,1.4231086478,1.4253957862|H,-0.1013841248,2.4745791206,0.0025742502|H ,-2.0785490963,1.2649043425,-0.640298408|H,-2.0790510938,-1.2636755389 ,-0.6408243647|H,-0.1767367949,-1.4238570394,1.424966667|H,-0.10241127 24,-2.4744100414,0.0014867057|C,1.2491023752,0.7701116852,-0.08884372| C,1.248981482,-0.7705880863,-0.0881060419|H,1.516076326,1.1244733577,- 1.1037620241|H,2.0456382351,1.1420999341,0.5818879419|H,1.5172998219,- 1.1259211629,-1.102325708|H,2.044574031,-1.1420483129,0.5840442378||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=8.616e-009|RMSF=5. 827e-007|Dipole=0.1777895,-0.0001535,0.0979902|PG=C01 [X(C6H10)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:59:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optimise-product-PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0891177886,1.4144636641,0.3178911142 C,0,-1.2612644875,0.6691725202,-0.2491477744 C,0,-1.2615233342,-0.6684369427,-0.2494178883 C,0,-0.0898125335,-1.4145001474,0.3174982266 H,0,-0.1755397451,1.4231086478,1.4253957862 H,0,-0.1013841248,2.4745791206,0.0025742502 H,0,-2.0785490963,1.2649043425,-0.640298408 H,0,-2.0790510938,-1.2636755389,-0.6408243647 H,0,-0.1767367949,-1.4238570394,1.424966667 H,0,-0.1024112724,-2.4744100414,0.0014867057 C,0,1.2491023752,0.7701116852,-0.08884372 C,0,1.248981482,-0.7705880863,-0.0881060419 H,0,1.516076326,1.1244733577,-1.1037620241 H,0,2.0456382351,1.1420999341,0.5818879419 H,0,1.5172998219,-1.1259211629,-1.102325708 H,0,2.044574031,-1.1420483129,0.5840442378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1109 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1061 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3376 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1061 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5407 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1058 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.6556 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.0822 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.7924 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 106.0145 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.5222 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 109.5954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8008 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.8891 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 123.3097 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8049 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 123.3083 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.8864 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 108.6494 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0794 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 111.8086 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 106.0129 calculate D2E/DX2 analytically ! ! A17 A(9,4,12) 109.5186 calculate D2E/DX2 analytically ! ! A18 A(10,4,12) 109.5926 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 114.7228 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.5177 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 108.9662 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.6857 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6439 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 105.9348 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 114.729 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 108.5194 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 108.9617 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 108.6835 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 109.6432 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 105.9338 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -79.4164 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 100.365 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 164.3378 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -15.8808 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 41.5701 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -138.6485 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -39.3828 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 82.3649 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -162.7208 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 81.0993 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -157.153 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -42.2387 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) -162.993 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -41.2453 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) 73.669 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0099 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 179.7672 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -179.7568 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0005 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) 79.4376 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -164.3238 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -41.5504 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -100.335 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) 15.9035 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,12) 138.677 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,11) 39.2749 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,15) -82.4754 calculate D2E/DX2 analytically ! ! D28 D(3,4,12,16) 162.6129 calculate D2E/DX2 analytically ! ! D29 D(9,4,12,11) -81.2073 calculate D2E/DX2 analytically ! ! D30 D(9,4,12,15) 157.0423 calculate D2E/DX2 analytically ! ! D31 D(9,4,12,16) 42.1307 calculate D2E/DX2 analytically ! ! D32 D(10,4,12,11) 162.8906 calculate D2E/DX2 analytically ! ! D33 D(10,4,12,15) 41.1403 calculate D2E/DX2 analytically ! ! D34 D(10,4,12,16) -73.7714 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,4) 0.0741 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 121.735 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -122.8985 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,4) -121.582 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 0.0789 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 115.4454 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,4) 123.0487 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -115.2904 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 0.0761 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089118 1.414464 0.317891 2 6 0 -1.261264 0.669173 -0.249148 3 6 0 -1.261523 -0.668437 -0.249418 4 6 0 -0.089813 -1.414500 0.317498 5 1 0 -0.175540 1.423109 1.425396 6 1 0 -0.101384 2.474579 0.002574 7 1 0 -2.078549 1.264904 -0.640298 8 1 0 -2.079051 -1.263676 -0.640824 9 1 0 -0.176737 -1.423857 1.424967 10 1 0 -0.102411 -2.474410 0.001487 11 6 0 1.249102 0.770112 -0.088844 12 6 0 1.248981 -0.770588 -0.088106 13 1 0 1.516076 1.124473 -1.103762 14 1 0 2.045638 1.142100 0.581888 15 1 0 1.517300 -1.125921 -1.102326 16 1 0 2.044574 -1.142048 0.584044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500307 0.000000 3 C 2.456593 1.337610 0.000000 4 C 2.828964 2.456640 1.500303 0.000000 5 H 1.110905 2.133381 2.891180 3.047427 0.000000 6 H 1.106083 2.160597 3.359758 3.901826 1.770737 7 H 2.213218 1.084366 2.134977 3.471549 2.813106 8 H 3.471513 2.134968 1.084371 2.213188 3.887342 9 H 3.047845 2.891303 2.133304 1.110914 2.846966 10 H 3.901747 3.359743 2.160563 1.106088 4.150123 11 C 1.539953 2.517504 2.898008 2.594289 2.179204 12 C 2.594185 2.898306 2.517755 1.539970 3.021962 13 H 2.163756 2.941307 3.414600 3.323439 3.057350 14 H 2.168193 3.442366 3.860885 3.341595 2.392510 15 H 3.324327 3.416240 2.942550 2.163790 3.968959 16 H 3.340544 3.860479 3.442273 2.168152 3.495255 6 7 8 9 10 6 H 0.000000 7 H 2.405365 0.000000 8 H 4.277812 2.528580 0.000000 9 H 4.150504 3.887370 2.812819 0.000000 10 H 4.948989 4.277789 2.405316 1.770729 0.000000 11 C 2.176552 3.409133 3.939236 3.022935 3.515917 12 C 3.516080 3.939620 3.409462 2.179179 2.176534 13 H 2.379694 3.627100 4.340796 3.969140 4.097931 14 H 2.592453 4.303225 4.929081 3.497695 4.246190 15 H 4.099335 4.342769 3.628457 3.057079 2.379136 16 H 4.245378 4.928750 4.303415 2.391817 2.593088 11 12 13 14 15 11 C 0.000000 12 C 1.540700 0.000000 13 H 1.107658 2.166600 0.000000 14 H 1.105769 2.177597 1.766964 0.000000 15 H 2.166568 1.107654 2.250395 2.873958 0.000000 16 H 2.177593 1.105774 2.874912 2.284150 1.766953 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 1.414551 0.092547 0.318460 2 6 0 0.670576 1.300446 -0.169802 3 6 0 -0.667032 1.302178 -0.170058 4 6 0 -1.414410 0.096346 0.318106 5 1 0 1.423207 0.105509 1.429256 6 1 0 2.474703 0.124490 0.004649 7 1 0 1.267225 2.141166 -0.506031 8 1 0 -1.261353 2.144454 -0.506530 9 1 0 -1.423755 0.109831 1.428899 10 1 0 -2.474282 0.130975 0.003617 11 6 0 0.768777 -1.215135 -0.175908 12 6 0 -0.771922 -1.213386 -0.175169 13 1 0 1.122925 -1.414773 -1.206263 14 1 0 1.139850 -2.054699 0.440665 15 1 0 -1.127470 -1.413639 -1.204917 16 1 0 -1.144296 -2.051293 0.442880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093083 4.6009390 2.5804410 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 146.4673581419 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: "H:\3rd Year Labs\TRANSITION TUTORIAL 2\ex 1-optimise-product-PM6.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) = -0.178028293115E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156187 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254792 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859145 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871306 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865563 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243394 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243402 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 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871811 0.000000 0.000000 0.000000 14 H 0.000000 0.877795 0.000000 0.000000 15 H 0.000000 0.000000 0.871829 0.000000 16 H 0.000000 0.000000 0.000000 0.877792 Mulliken charges: 1 1 C -0.254790 2 C -0.156187 3 C -0.156168 4 C -0.254792 5 H 0.140855 6 H 0.128694 7 H 0.134437 8 H 0.134434 9 H 0.140847 10 H 0.128696 11 C -0.243394 12 C -0.243402 13 H 0.128189 14 H 0.122205 15 H 0.128171 16 H 0.122208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014758 2 C -0.021750 3 C -0.021734 4 C 0.014750 11 C 0.007000 12 C 0.006977 APT charges: 1 1 C -0.271697 2 C -0.143374 3 C -0.143321 4 C -0.271726 5 H 0.129657 6 H 0.129004 7 H 0.146470 8 H 0.146463 9 H 0.129650 10 H 0.129006 11 C -0.218687 12 C -0.218690 13 H 0.116738 14 H 0.111878 15 H 0.116736 16 H 0.111865 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013036 2 C 0.003096 3 C 0.003142 4 C -0.013070 11 C 0.009930 12 C 0.009911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673581419D+02 E-N=-2.510022099035D+02 KE=-2.116446029194D+01 Exact polarizability: 57.669 -0.025 38.400 0.001 -2.596 29.444 Approx polarizability: 41.069 -0.020 25.545 0.001 -2.189 20.651 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 --- -42.7936 -2.3183 -2.1881 -1.7013 -0.0043 0.2693 Low frequencies --- 0.2714 170.4159 367.0223 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7014292 2.1075893 5.5069744 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 -- -42.7935 170.4159 367.0223 Red. masses -- 1.6153 1.7789 1.9827 Frc consts -- 0.0017 0.0304 0.1574 IR Inten -- 0.2867 0.0049 1.1678 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 2 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 3 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 4 6 0.02 -0.02 0.06 0.08 0.00 0.13 0.04 -0.01 0.03 5 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 6 1 -0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 7 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 8 1 -0.05 0.00 0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 9 1 0.15 -0.11 0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.01 0.00 0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 13 1 0.16 -0.33 0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 14 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 15 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 16 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 4 5 6 A A A Frequencies -- 451.7569 507.7793 680.7459 Red. masses -- 2.9869 4.6307 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.4015 0.1215 4.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 2 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 3 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 4 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 5 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 6 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 7 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 13 1 -0.07 0.29 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 15 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.7704 777.0361 910.8265 Red. masses -- 1.2395 1.2224 1.9667 Frc consts -- 0.4073 0.4349 0.9613 IR Inten -- 45.2946 43.6634 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 -0.04 0.01 0.02 0.12 0.04 -0.06 2 6 0.00 -0.04 0.01 0.00 0.04 0.06 0.01 0.06 0.05 3 6 0.00 -0.04 0.01 0.00 0.04 0.06 -0.01 0.06 0.05 4 6 -0.05 0.01 -0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 5 1 -0.19 -0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 6 1 0.11 0.05 0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 7 1 -0.04 0.02 0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 8 1 0.04 0.02 0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 9 1 0.19 -0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 10 1 -0.11 0.05 0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 11 6 0.02 0.04 -0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 12 6 -0.02 0.04 -0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 13 1 0.22 -0.34 0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 14 1 -0.23 0.19 0.33 -0.07 0.04 0.10 0.27 -0.09 -0.13 15 1 -0.22 -0.34 0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 16 1 0.23 0.19 0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 10 11 12 A A A Frequencies -- 913.1065 939.4259 987.5441 Red. masses -- 2.0296 1.4090 2.3336 Frc consts -- 0.9970 0.7326 1.3409 IR Inten -- 0.4971 0.1196 8.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 2 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 3 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 4 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 5 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 6 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 8 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 9 1 -0.18 0.19 0.00 -0.09 -0.18 0.01 -0.31 0.11 0.08 10 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 13 1 -0.06 -0.25 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 14 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 15 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 989.5442 1048.9487 1075.2863 Red. masses -- 1.9423 1.9612 2.1214 Frc consts -- 1.1205 1.2714 1.4452 IR Inten -- 17.0413 2.9803 1.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 2 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 3 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 4 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 5 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 6 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 7 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 9 1 -0.10 -0.03 -0.01 -0.08 0.08 0.02 0.27 0.23 -0.09 10 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 11 6 -0.03 -0.11 0.04 -0.04 -0.01 -0.01 -0.01 -0.04 -0.12 12 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 13 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 14 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 15 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 16 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 16 17 18 A A A Frequencies -- 1117.8442 1143.2569 1157.9115 Red. masses -- 1.2243 1.1529 1.1816 Frc consts -- 0.9014 0.8878 0.9334 IR Inten -- 2.8644 1.4037 0.2488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 2 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 3 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 4 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 5 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 6 1 0.00 -0.31 0.01 -0.01 0.49 -0.01 -0.01 0.18 -0.01 7 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 8 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 9 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 10 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 13 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 14 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 15 1 -0.17 0.09 0.02 0.04 -0.18 -0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.37 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.3621 1173.4563 1177.1454 Red. masses -- 1.2018 1.3316 1.3040 Frc consts -- 0.9600 1.0803 1.0646 IR Inten -- 3.2378 2.3997 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 2 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 3 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 4 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 5 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 6 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 7 1 -0.03 0.06 0.04 0.47 -0.33 0.06 0.29 -0.21 0.05 8 1 0.03 0.06 0.04 -0.47 -0.33 0.06 0.28 0.21 -0.05 9 1 -0.10 -0.05 0.05 -0.03 0.33 -0.02 -0.03 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 13 1 -0.25 -0.24 -0.08 0.01 -0.02 -0.02 0.06 -0.01 -0.02 14 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 15 1 0.26 -0.24 -0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 16 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.13 0.02 22 23 24 A A A Frequencies -- 1240.7644 1258.6288 1272.7632 Red. masses -- 1.0496 2.3784 1.1172 Frc consts -- 0.9521 2.2199 1.0663 IR Inten -- 2.0726 0.0726 35.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 2 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 3 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 4 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 5 1 0.00 -0.29 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 6 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 7 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 8 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 9 1 0.00 -0.30 -0.02 -0.19 -0.11 0.00 0.40 -0.07 0.02 10 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 13 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 25 26 27 A A A Frequencies -- 1277.9966 1281.2628 1287.9140 Red. masses -- 1.1160 1.1262 1.0874 Frc consts -- 1.0739 1.0892 1.0627 IR Inten -- 0.4514 15.9254 22.2595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.02 0.04 0.01 -0.03 0.00 -0.01 -0.01 5 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 6 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 9 1 0.29 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 10 1 0.06 0.01 -0.27 -0.11 0.09 0.48 -0.01 -0.01 0.02 11 6 0.03 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 0.05 0.02 12 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 13 1 -0.17 0.35 -0.15 -0.03 0.02 -0.01 0.29 -0.36 0.19 14 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 15 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.7119 1323.0037 1340.1203 Red. masses -- 1.7649 1.5865 1.7368 Frc consts -- 1.7593 1.6361 1.8378 IR Inten -- 11.3065 5.1890 28.6281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 2 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 3 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 4 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 5 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 6 1 -0.05 0.42 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 7 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 13 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.22 -0.13 15 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.25 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.5357 1786.4613 2655.8678 Red. masses -- 1.8092 8.9567 1.0760 Frc consts -- 1.9674 16.8417 4.4719 IR Inten -- 3.8457 0.5641 1.1956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 2 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 3 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 4 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 5 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 6 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 7 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.02 -0.01 8 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 9 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 10 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 13 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 14 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.32 -0.21 15 1 -0.32 0.18 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.32 0.22 34 35 36 A A A Frequencies -- 2666.9751 2675.3556 2688.2028 Red. masses -- 1.0804 1.0857 1.0934 Frc consts -- 4.5278 4.5787 4.6556 IR Inten -- 10.6689 7.1865 94.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.03 0.00 -0.04 -0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.04 0.03 0.00 0.04 0.02 0.00 0.02 5 1 0.03 0.00 0.49 0.03 0.00 0.46 -0.02 0.00 -0.23 6 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 0.23 0.01 -0.06 7 1 0.02 0.03 -0.01 0.03 0.04 -0.01 -0.02 -0.02 0.01 8 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.02 -0.02 0.01 9 1 -0.03 0.00 0.49 0.03 0.00 -0.46 0.02 0.00 -0.23 10 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 -0.23 0.01 -0.06 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 12 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 13 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 0.15 -0.10 -0.39 14 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 -0.16 0.35 -0.23 15 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 -0.15 -0.10 -0.39 16 1 0.07 0.16 -0.10 0.09 0.21 -0.14 0.16 0.35 -0.23 37 38 39 A A A Frequencies -- 2739.8527 2740.7228 2741.5061 Red. masses -- 1.0501 1.0495 1.0474 Frc consts -- 4.6445 4.6450 4.6379 IR Inten -- 27.5876 40.8174 35.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 5 1 0.00 0.00 -0.06 0.00 0.00 0.45 0.00 0.00 -0.19 6 1 -0.13 -0.01 0.04 0.50 0.01 -0.15 -0.16 0.00 0.05 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 9 1 0.00 0.00 0.06 0.00 0.00 -0.45 0.00 0.00 -0.18 10 1 -0.13 0.01 -0.04 0.50 -0.02 0.16 0.15 0.00 0.05 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 13 1 -0.15 0.08 0.45 -0.03 0.02 0.11 0.15 -0.08 -0.45 14 1 -0.16 0.37 -0.28 -0.03 0.06 -0.05 0.15 -0.35 0.27 15 1 -0.15 -0.08 -0.45 -0.04 -0.02 -0.11 -0.15 -0.08 -0.44 16 1 -0.16 -0.37 0.29 -0.03 -0.06 0.05 -0.15 -0.34 0.26 40 41 42 A A A Frequencies -- 2742.2103 2755.0361 2768.1556 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6375 4.7829 4.8767 IR Inten -- 14.2590 73.0041 55.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 3 6 0.00 0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 4 6 0.03 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.42 0.00 0.00 -0.05 0.00 0.00 0.00 6 1 0.49 0.01 -0.15 0.01 0.00 0.00 0.07 0.00 -0.02 7 1 -0.03 -0.04 0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 1 0.03 -0.04 0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 1 0.00 0.00 0.42 0.00 0.00 0.05 0.00 0.00 0.00 10 1 -0.48 0.02 -0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.02 -0.14 0.00 0.00 0.00 0.01 0.00 -0.02 14 1 0.06 -0.15 0.11 0.00 0.01 0.00 0.01 -0.01 0.01 15 1 -0.04 -0.02 -0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.06 -0.15 0.11 0.00 -0.01 0.00 -0.01 -0.01 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 391.54274 392.25498 699.39254 X 0.01644 0.99986 -0.00001 Y 0.99986 -0.01644 -0.00315 Z 0.00315 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22121 0.22081 0.12384 Rotational constants (GHZ): 4.60931 4.60094 2.58044 1 imaginary frequencies ignored. Zero-point vibrational energy 355304.3 (Joules/Mol) 84.91975 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.19 528.06 649.98 730.58 979.44 (Kelvin) 1074.43 1117.98 1310.47 1313.75 1351.62 1420.85 1423.73 1509.20 1547.10 1608.33 1644.89 1665.97 1675.26 1688.34 1693.65 1785.18 1810.88 1831.22 1838.75 1843.45 1853.02 1871.43 1903.50 1928.13 1954.63 2570.32 3821.20 3837.18 3849.24 3867.72 3942.03 3943.28 3944.41 3945.42 3963.88 3982.75 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140417 Thermal correction to Enthalpy= 0.141361 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139580 Sum of electronic and thermal Free Energies= 0.105189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.113 20.061 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.077 Vibration 1 0.626 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627630D-49 -49.202296 -113.292474 Total V=0 0.110724D+14 13.044242 30.035477 Vib (Bot) 0.183031D-61 -61.737474 -142.155788 Vib (Bot) 1 0.118239D+01 0.072762 0.167541 Vib (Bot) 2 0.497049D+00 -0.303601 -0.699066 Vib (Bot) 3 0.379059D+00 -0.421293 -0.970063 Vib (Bot) 4 0.321429D+00 -0.492915 -1.134979 Vib (V=0) 0.322897D+01 0.509064 1.172163 Vib (V=0) 1 0.178377D+01 0.251338 0.578727 Vib (V=0) 2 0.120502D+01 0.080995 0.186499 Vib (V=0) 3 0.112744D+01 0.052095 0.119953 Vib (V=0) 4 0.109440D+01 0.039178 0.090210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117322D+06 5.069381 11.672680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000263 0.000001265 -0.000001208 2 6 -0.000000670 0.000000507 0.000000504 3 6 -0.000001064 -0.000000117 0.000000936 4 6 -0.000000048 -0.000001976 -0.000001659 5 1 0.000000076 0.000000368 0.000000113 6 1 -0.000000030 -0.000000056 -0.000000080 7 1 0.000000175 -0.000000012 0.000000008 8 1 0.000000150 0.000000028 0.000000040 9 1 0.000000075 -0.000000567 0.000000119 10 1 -0.000000127 0.000000093 -0.000000271 11 6 0.000000434 0.000000288 0.000000073 12 6 0.000000951 0.000000064 0.000001216 13 1 -0.000000215 -0.000000010 0.000000009 14 1 -0.000000018 -0.000000082 -0.000000086 15 1 0.000000198 -0.000000024 0.000000114 16 1 -0.000000150 0.000000230 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001351 RMS 0.000000379 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02803 0.03003 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04396 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09237 Eigenvalues --- 0.10095 0.10405 0.10469 0.14233 0.15535 Eigenvalues --- 0.16531 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25401 0.25421 0.26114 0.27130 0.27484 Eigenvalues --- 0.27921 0.33260 0.34595 0.35938 0.37471 Eigenvalues --- 0.43495 0.71434 Eigenvalue 1 is -9.39D-05 should be greater than 0.000000 Eigenvector: D39 D42 D40 D36 D38 1 -0.24198 -0.23751 -0.23751 -0.23504 -0.23503 D43 D37 D41 D35 D30 1 -0.23304 -0.23057 -0.23056 -0.22809 0.17008 Angle between quadratic step and forces= 78.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055420 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83517 0.00000 0.00000 0.00000 0.00000 2.83517 R2 2.09931 0.00000 0.00000 -0.00001 -0.00001 2.09930 R3 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 R4 2.91009 0.00000 0.00000 -0.00002 -0.00002 2.91007 R5 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.83516 0.00000 0.00000 0.00000 0.00000 2.83516 R8 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R9 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 R10 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 R11 2.91012 0.00000 0.00000 0.00002 0.00002 2.91014 R12 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R13 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 R14 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 R15 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 R16 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A1 1.89640 0.00000 0.00000 0.00005 0.00005 1.89645 A2 1.93875 0.00000 0.00000 0.00001 0.00001 1.93876 A3 1.95115 0.00000 0.00000 -0.00012 -0.00012 1.95103 A4 1.85030 0.00000 0.00000 0.00001 0.00001 1.85031 A5 1.91152 0.00000 0.00000 0.00003 0.00003 1.91155 A6 1.91280 0.00000 0.00000 0.00002 0.00002 1.91282 A7 2.09092 0.00000 0.00000 -0.00001 -0.00001 2.09091 A8 2.04010 0.00000 0.00000 0.00001 0.00001 2.04011 A9 2.15216 0.00000 0.00000 0.00000 0.00000 2.15216 A10 2.09099 0.00000 0.00000 0.00006 0.00006 2.09105 A11 2.15214 0.00000 0.00000 -0.00002 -0.00002 2.15211 A12 2.04005 0.00000 0.00000 -0.00004 -0.00004 2.04002 A13 1.89629 0.00000 0.00000 -0.00006 -0.00006 1.89623 A14 1.93870 0.00000 0.00000 -0.00003 -0.00003 1.93867 A15 1.95143 0.00000 0.00000 0.00016 0.00016 1.95159 A16 1.85027 0.00000 0.00000 -0.00002 -0.00002 1.85026 A17 1.91146 0.00000 0.00000 -0.00003 -0.00003 1.91143 A18 1.91275 0.00000 0.00000 -0.00003 -0.00003 1.91272 A19 2.00229 0.00000 0.00000 -0.00003 -0.00003 2.00226 A20 1.89399 0.00000 0.00000 -0.00002 -0.00002 1.89397 A21 1.90182 0.00000 0.00000 0.00003 0.00003 1.90185 A22 1.89692 0.00000 0.00000 0.00002 0.00002 1.89694 A23 1.91365 0.00000 0.00000 0.00000 0.00000 1.91364 A24 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 A25 2.00240 0.00000 0.00000 0.00008 0.00008 2.00248 A26 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A27 1.90174 0.00000 0.00000 -0.00004 -0.00004 1.90170 A28 1.89689 0.00000 0.00000 -0.00003 -0.00003 1.89686 A29 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91362 A30 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 D1 -1.38608 0.00000 0.00000 0.00007 0.00007 -1.38601 D2 1.75170 0.00000 0.00000 0.00014 0.00014 1.75184 D3 2.86824 0.00000 0.00000 0.00002 0.00002 2.86826 D4 -0.27717 0.00000 0.00000 0.00009 0.00009 -0.27708 D5 0.72554 0.00000 0.00000 0.00007 0.00007 0.72561 D6 -2.41987 0.00000 0.00000 0.00014 0.00014 -2.41973 D7 -0.68736 0.00000 0.00000 -0.00084 -0.00084 -0.68820 D8 1.43754 0.00000 0.00000 -0.00086 -0.00086 1.43668 D9 -2.84001 0.00000 0.00000 -0.00084 -0.00084 -2.84085 D10 1.41545 0.00000 0.00000 -0.00083 -0.00083 1.41462 D11 -2.74284 0.00000 0.00000 -0.00085 -0.00085 -2.74368 D12 -0.73720 0.00000 0.00000 -0.00083 -0.00083 -0.73803 D13 -2.84476 0.00000 0.00000 -0.00079 -0.00079 -2.84556 D14 -0.71987 0.00000 0.00000 -0.00081 -0.00081 -0.72067 D15 1.28577 0.00000 0.00000 -0.00079 -0.00079 1.28498 D16 0.00017 0.00000 0.00000 0.00017 0.00017 0.00034 D17 3.13753 0.00000 0.00000 0.00008 0.00008 3.13761 D18 -3.13735 0.00000 0.00000 0.00009 0.00009 -3.13726 D19 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D20 1.38645 0.00000 0.00000 0.00031 0.00031 1.38676 D21 -2.86799 0.00000 0.00000 0.00023 0.00023 -2.86776 D22 -0.72519 0.00000 0.00000 0.00028 0.00028 -0.72491 D23 -1.75118 0.00000 0.00000 0.00038 0.00038 -1.75079 D24 0.27757 0.00000 0.00000 0.00031 0.00031 0.27788 D25 2.42037 0.00000 0.00000 0.00036 0.00036 2.42073 D26 0.68548 0.00000 0.00000 -0.00105 -0.00105 0.68443 D27 -1.43947 0.00000 0.00000 -0.00107 -0.00107 -1.44054 D28 2.83813 0.00000 0.00000 -0.00104 -0.00104 2.83709 D29 -1.41734 0.00000 0.00000 -0.00106 -0.00106 -1.41839 D30 2.74091 0.00000 0.00000 -0.00108 -0.00108 2.73983 D31 0.73532 0.00000 0.00000 -0.00105 -0.00105 0.73427 D32 2.84298 0.00000 0.00000 -0.00100 -0.00100 2.84198 D33 0.71803 0.00000 0.00000 -0.00102 -0.00102 0.71701 D34 -1.28755 0.00000 0.00000 -0.00099 -0.00099 -1.28854 D35 0.00129 0.00000 0.00000 0.00130 0.00130 0.00259 D36 2.12468 0.00000 0.00000 0.00134 0.00134 2.12601 D37 -2.14498 0.00000 0.00000 0.00130 0.00130 -2.14368 D38 -2.12201 0.00000 0.00000 0.00133 0.00133 -2.12068 D39 0.00138 0.00000 0.00000 0.00137 0.00137 0.00275 D40 2.01490 0.00000 0.00000 0.00133 0.00133 2.01624 D41 2.14761 0.00000 0.00000 0.00131 0.00131 2.14892 D42 -2.01220 0.00000 0.00000 0.00135 0.00135 -2.01084 D43 0.00133 0.00000 0.00000 0.00132 0.00132 0.00265 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-5.023246D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3376 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1061 -DE/DX = 0.0 ! ! R11 R(4,12) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5407 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1058 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1077 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.6556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0822 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.7924 -DE/DX = 0.0 ! ! A4 A(5,1,6) 106.0145 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5222 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.5954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8008 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.8891 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.3097 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8049 -DE/DX = 0.0 ! ! A11 A(2,3,8) 123.3083 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(3,4,9) 108.6494 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0794 -DE/DX = 0.0 ! ! A15 A(3,4,12) 111.8086 -DE/DX = 0.0 ! ! A16 A(9,4,10) 106.0129 -DE/DX = 0.0 ! ! A17 A(9,4,12) 109.5186 -DE/DX = 0.0 ! ! A18 A(10,4,12) 109.5926 -DE/DX = 0.0 ! ! A19 A(1,11,12) 114.7228 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5177 -DE/DX = 0.0 ! ! A21 A(1,11,14) 108.9662 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.6857 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6439 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9348 -DE/DX = 0.0 ! ! A25 A(4,12,11) 114.729 -DE/DX = 0.0 ! ! A26 A(4,12,15) 108.5194 -DE/DX = 0.0 ! ! A27 A(4,12,16) 108.9617 -DE/DX = 0.0 ! ! A28 A(11,12,15) 108.6835 -DE/DX = 0.0 ! ! A29 A(11,12,16) 109.6432 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9338 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -79.4164 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 100.365 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 164.3378 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -15.8808 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 41.5701 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -138.6485 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -39.3828 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 82.3649 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -162.7208 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 81.0993 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -157.153 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -42.2387 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) -162.993 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -41.2453 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) 73.669 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0099 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 179.7672 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -179.7568 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) 79.4376 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -164.3238 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -41.5504 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) -100.335 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) 15.9035 -DE/DX = 0.0 ! ! D25 D(8,3,4,12) 138.677 -DE/DX = 0.0 ! ! D26 D(3,4,12,11) 39.2749 -DE/DX = 0.0 ! ! D27 D(3,4,12,15) -82.4754 -DE/DX = 0.0 ! ! D28 D(3,4,12,16) 162.6129 -DE/DX = 0.0 ! ! D29 D(9,4,12,11) -81.2073 -DE/DX = 0.0 ! ! D30 D(9,4,12,15) 157.0423 -DE/DX = 0.0 ! ! D31 D(9,4,12,16) 42.1307 -DE/DX = 0.0 ! ! D32 D(10,4,12,11) 162.8906 -DE/DX = 0.0 ! ! D33 D(10,4,12,15) 41.1403 -DE/DX = 0.0 ! ! D34 D(10,4,12,16) -73.7714 -DE/DX = 0.0 ! ! D35 D(1,11,12,4) 0.0741 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 121.735 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -122.8985 -DE/DX = 0.0 ! ! D38 D(13,11,12,4) -121.582 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 0.0789 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 115.4454 -DE/DX = 0.0 ! ! D41 D(14,11,12,4) 123.0487 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -115.2904 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:59:55 2016.