Entering Link 1 = C:\G09W\l1.exe PID= 3000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\g\CHAIR_TS_GUESS_631G_ G_FREQ.chk --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Chair TS Guess 6-31G g ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.95275 -1.21665 -0.25425 C -1.4314 0.00296 0.26019 H -1.31635 -2.1425 0.19121 H -0.81726 -1.29762 -1.33138 C -0.94776 1.22064 -0.25407 H -1.82335 0.0037 1.27784 H -1.30693 2.14804 0.19183 H -0.81163 1.3016 -1.33109 C 0.94779 -1.22069 0.25434 C 1.43112 -0.00304 -0.26021 H 1.30681 -2.14813 -0.1915 H 0.81134 -1.30155 1.3313 C 0.9531 1.21674 0.25408 H 1.82293 -0.00407 -1.27793 H 1.31674 2.14236 -0.19176 H 0.8171 1.29839 1.33101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0899 estimate D2E/DX2 ! ! R3 R(1,4) 1.0886 estimate D2E/DX2 ! ! R4 R(1,9) 1.9674 estimate D2E/DX2 ! ! R5 R(1,11) 2.4448 estimate D2E/DX2 ! ! R6 R(1,12) 2.3734 estimate D2E/DX2 ! ! R7 R(2,5) 1.4075 estimate D2E/DX2 ! ! R8 R(2,6) 1.0905 estimate D2E/DX2 ! ! R9 R(3,9) 2.4454 estimate D2E/DX2 ! ! R10 R(4,9) 2.374 estimate D2E/DX2 ! ! R11 R(5,7) 1.0899 estimate D2E/DX2 ! ! R12 R(5,8) 1.0886 estimate D2E/DX2 ! ! R13 R(5,13) 1.9676 estimate D2E/DX2 ! ! R14 R(5,15) 2.4457 estimate D2E/DX2 ! ! R15 R(5,16) 2.3734 estimate D2E/DX2 ! ! R16 R(7,13) 2.4452 estimate D2E/DX2 ! ! R17 R(8,13) 2.3736 estimate D2E/DX2 ! ! R18 R(9,10) 1.4075 estimate D2E/DX2 ! ! R19 R(9,11) 1.0899 estimate D2E/DX2 ! ! R20 R(9,12) 1.0886 estimate D2E/DX2 ! ! R21 R(10,13) 1.4074 estimate D2E/DX2 ! ! R22 R(10,14) 1.0905 estimate D2E/DX2 ! ! R23 R(13,15) 1.0899 estimate D2E/DX2 ! ! R24 R(13,16) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2443 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.9306 estimate D2E/DX2 ! ! A3 A(2,1,9) 103.6386 estimate D2E/DX2 ! ! A4 A(2,1,11) 129.4224 estimate D2E/DX2 ! ! A5 A(2,1,12) 92.2686 estimate D2E/DX2 ! ! A6 A(3,1,4) 112.5037 estimate D2E/DX2 ! ! A7 A(3,1,11) 88.5206 estimate D2E/DX2 ! ! A8 A(3,1,12) 86.8201 estimate D2E/DX2 ! ! A9 A(4,1,11) 83.2251 estimate D2E/DX2 ! ! A10 A(4,1,12) 124.4589 estimate D2E/DX2 ! ! A11 A(11,1,12) 44.1339 estimate D2E/DX2 ! ! A12 A(1,2,5) 119.9485 estimate D2E/DX2 ! ! A13 A(1,2,6) 117.638 estimate D2E/DX2 ! ! A14 A(5,2,6) 117.6365 estimate D2E/DX2 ! ! A15 A(2,5,7) 118.2562 estimate D2E/DX2 ! ! A16 A(2,5,8) 117.9554 estimate D2E/DX2 ! ! A17 A(2,5,13) 103.6432 estimate D2E/DX2 ! ! A18 A(2,5,15) 129.4114 estimate D2E/DX2 ! ! A19 A(2,5,16) 92.2828 estimate D2E/DX2 ! ! A20 A(7,5,8) 112.5011 estimate D2E/DX2 ! ! A21 A(7,5,15) 88.5116 estimate D2E/DX2 ! ! A22 A(7,5,16) 86.7864 estimate D2E/DX2 ! ! A23 A(8,5,15) 83.1884 estimate D2E/DX2 ! ! A24 A(8,5,16) 124.424 estimate D2E/DX2 ! ! A25 A(15,5,16) 44.1223 estimate D2E/DX2 ! ! A26 A(1,9,10) 103.6175 estimate D2E/DX2 ! ! A27 A(3,9,4) 44.1235 estimate D2E/DX2 ! ! A28 A(3,9,10) 129.3913 estimate D2E/DX2 ! ! A29 A(3,9,11) 88.4908 estimate D2E/DX2 ! ! A30 A(3,9,12) 83.1934 estimate D2E/DX2 ! ! A31 A(4,9,10) 92.244 estimate D2E/DX2 ! ! A32 A(4,9,11) 86.7953 estimate D2E/DX2 ! ! A33 A(4,9,12) 124.4177 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.2626 estimate D2E/DX2 ! ! A35 A(10,9,12) 117.9684 estimate D2E/DX2 ! ! A36 A(11,9,12) 112.5071 estimate D2E/DX2 ! ! A37 A(9,10,13) 119.9704 estimate D2E/DX2 ! ! A38 A(9,10,14) 117.6278 estimate D2E/DX2 ! ! A39 A(13,10,14) 117.6367 estimate D2E/DX2 ! ! A40 A(5,13,10) 103.6193 estimate D2E/DX2 ! ! A41 A(7,13,8) 44.1282 estimate D2E/DX2 ! ! A42 A(7,13,10) 129.3988 estimate D2E/DX2 ! ! A43 A(7,13,15) 88.5394 estimate D2E/DX2 ! ! A44 A(7,13,16) 83.1737 estimate D2E/DX2 ! ! A45 A(8,13,10) 92.2619 estimate D2E/DX2 ! ! A46 A(8,13,15) 86.8194 estimate D2E/DX2 ! ! A47 A(8,13,16) 124.4108 estimate D2E/DX2 ! ! A48 A(10,13,15) 118.2458 estimate D2E/DX2 ! ! A49 A(10,13,16) 117.9663 estimate D2E/DX2 ! ! A50 A(15,13,16) 112.5008 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.5997 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 22.643 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -41.4546 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 163.5887 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 65.1838 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -89.7729 estimate D2E/DX2 ! ! D7 D(11,1,2,5) 63.7921 estimate D2E/DX2 ! ! D8 D(11,1,2,6) -91.1646 estimate D2E/DX2 ! ! D9 D(12,1,2,5) 89.9918 estimate D2E/DX2 ! ! D10 D(12,1,2,6) -64.9649 estimate D2E/DX2 ! ! D11 D(2,1,9,10) -54.032 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -177.5594 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 41.4443 estimate D2E/DX2 ! ! D14 D(1,2,5,13) -65.169 estimate D2E/DX2 ! ! D15 D(1,2,5,15) -63.7631 estimate D2E/DX2 ! ! D16 D(1,2,5,16) -89.9819 estimate D2E/DX2 ! ! D17 D(6,2,5,7) -22.6023 estimate D2E/DX2 ! ! D18 D(6,2,5,8) -163.5986 estimate D2E/DX2 ! ! D19 D(6,2,5,13) 89.7881 estimate D2E/DX2 ! ! D20 D(6,2,5,15) 91.194 estimate D2E/DX2 ! ! D21 D(6,2,5,16) 64.9752 estimate D2E/DX2 ! ! D22 D(2,5,13,10) 54.0026 estimate D2E/DX2 ! ! D23 D(1,9,10,13) 65.2089 estimate D2E/DX2 ! ! D24 D(1,9,10,14) -89.7768 estimate D2E/DX2 ! ! D25 D(3,9,10,13) 63.8213 estimate D2E/DX2 ! ! D26 D(3,9,10,14) -91.1645 estimate D2E/DX2 ! ! D27 D(4,9,10,13) 90.0053 estimate D2E/DX2 ! ! D28 D(4,9,10,14) -64.9805 estimate D2E/DX2 ! ! D29 D(11,9,10,13) 177.5722 estimate D2E/DX2 ! ! D30 D(11,9,10,14) 22.5865 estimate D2E/DX2 ! ! D31 D(12,9,10,13) -41.3911 estimate D2E/DX2 ! ! D32 D(12,9,10,14) 163.6231 estimate D2E/DX2 ! ! D33 D(9,10,13,5) -65.1927 estimate D2E/DX2 ! ! D34 D(9,10,13,7) -63.7898 estimate D2E/DX2 ! ! D35 D(9,10,13,8) -90.0033 estimate D2E/DX2 ! ! D36 D(9,10,13,15) -177.6069 estimate D2E/DX2 ! ! D37 D(9,10,13,16) 41.3967 estimate D2E/DX2 ! ! D38 D(14,10,13,5) 89.7909 estimate D2E/DX2 ! ! D39 D(14,10,13,7) 91.1938 estimate D2E/DX2 ! ! D40 D(14,10,13,8) 64.9803 estimate D2E/DX2 ! ! D41 D(14,10,13,15) -22.6233 estimate D2E/DX2 ! ! D42 D(14,10,13,16) -163.6197 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952748 -1.216649 -0.254253 2 6 0 -1.431397 0.002956 0.260194 3 1 0 -1.316347 -2.142500 0.191212 4 1 0 -0.817258 -1.297623 -1.331376 5 6 0 -0.947760 1.220643 -0.254073 6 1 0 -1.823352 0.003702 1.277838 7 1 0 -1.306933 2.148043 0.191834 8 1 0 -0.811630 1.301596 -1.331086 9 6 0 0.947790 -1.220692 0.254343 10 6 0 1.431120 -0.003035 -0.260213 11 1 0 1.306809 -2.148127 -0.191497 12 1 0 0.811336 -1.301549 1.331297 13 6 0 0.953095 1.216740 0.254078 14 1 0 1.822930 -0.004070 -1.277925 15 1 0 1.316744 2.142360 -0.191762 16 1 0 0.817096 1.298391 1.331011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407550 0.000000 3 H 1.089882 2.149646 0.000000 4 H 1.088627 2.145173 1.811403 0.000000 5 C 2.437297 1.407529 3.412457 2.742130 0.000000 6 H 2.143481 1.090518 2.458453 3.084424 2.143445 7 H 3.412564 2.149782 4.290553 3.799022 1.089912 8 H 2.742452 2.145402 3.799201 2.599225 1.088596 9 C 1.967417 2.675421 2.445410 2.373988 3.132365 10 C 2.675018 2.909444 3.511363 2.806876 2.675163 11 H 2.444829 3.511261 2.650933 2.556236 4.054085 12 H 2.373430 2.806928 2.556174 3.121244 3.459663 13 C 3.132414 2.675652 4.054481 3.459745 1.967608 14 H 3.197286 3.599514 4.072629 2.940532 3.197643 15 H 4.054311 3.511922 5.043794 4.205493 2.445695 16 H 3.459890 2.807227 4.206002 4.061860 2.373447 6 7 8 9 10 6 H 0.000000 7 H 2.458514 0.000000 8 H 3.084574 1.811376 0.000000 9 C 3.197798 4.054141 3.459925 0.000000 10 C 3.599616 3.511185 2.806913 1.407503 0.000000 11 H 4.072741 5.043378 4.205596 1.089864 2.149789 12 H 2.940768 4.205369 4.061855 1.088571 2.145501 13 C 3.198156 2.445184 2.373647 2.437438 1.407428 14 H 4.452792 4.072815 2.940833 2.143335 1.090529 15 H 4.073547 2.651577 2.556349 3.412515 2.149532 16 H 2.941260 2.555608 3.120820 2.742640 2.145397 11 12 13 14 15 11 H 0.000000 12 H 1.811378 0.000000 13 C 3.412621 2.742677 0.000000 14 H 2.458391 3.084609 2.143367 0.000000 15 H 4.290499 3.799428 1.089856 2.458279 0.000000 16 H 3.799518 2.599946 1.088553 3.084583 1.811289 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 0.952752 -1.216646 0.254253 2 6 0 1.431397 0.002961 -0.260194 3 1 0 1.316354 -2.142496 -0.191212 4 1 0 0.817262 -1.297620 1.331376 5 6 0 0.947756 1.220646 0.254073 6 1 0 1.823352 0.003708 -1.277838 7 1 0 1.306926 2.148047 -0.191834 8 1 0 0.811626 1.301599 1.331086 9 6 0 -0.947786 -1.220695 -0.254343 10 6 0 -1.431120 -0.003040 0.260213 11 1 0 -1.306802 -2.148131 0.191497 12 1 0 -0.811332 -1.301552 -1.331297 13 6 0 -0.953099 1.216737 -0.254078 14 1 0 -1.822930 -0.004076 1.277925 15 1 0 -1.316751 2.142356 0.191762 16 1 0 -0.817100 1.298388 -1.331011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145929 4.0712070 2.4593069 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6291749281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982835 A.U. after 13 cycles Convg = 0.4746D-08 -V/T = 2.0102 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16934 -0.80656 -0.74815 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54152 -0.46975 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36423 -0.35735 -0.34741 Alpha occ. eigenvalues -- -0.33446 -0.26416 -0.19346 Alpha virt. eigenvalues -- -0.01122 0.06355 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19151 Alpha virt. eigenvalues -- 0.19791 0.19917 0.22332 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57624 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63429 0.64909 0.66893 0.74334 0.74748 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81029 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86126 0.87830 0.90602 0.93793 0.94168 Alpha virt. eigenvalues -- 0.94241 0.96053 0.97653 1.04811 1.16479 Alpha virt. eigenvalues -- 1.17996 1.22317 1.24487 1.37523 1.39586 Alpha virt. eigenvalues -- 1.40560 1.52926 1.56361 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73393 1.74579 1.80040 1.80942 1.89207 Alpha virt. eigenvalues -- 1.95332 2.01553 2.04013 2.08511 2.08581 Alpha virt. eigenvalues -- 2.09167 2.24246 2.24536 2.26418 2.27456 Alpha virt. eigenvalues -- 2.28711 2.29590 2.30998 2.47292 2.51651 Alpha virt. eigenvalues -- 2.58635 2.59396 2.76194 2.79157 2.81318 Alpha virt. eigenvalues -- 2.84717 4.14466 4.25296 4.26651 4.42187 Alpha virt. eigenvalues -- 4.42276 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092180 0.552801 0.359562 0.375388 -0.047605 -0.053284 2 C 0.552801 4.831747 -0.028100 -0.033117 0.552905 0.377858 3 H 0.359562 -0.028100 0.577358 -0.041704 0.005478 -0.007269 4 H 0.375388 -0.033117 -0.041704 0.575669 -0.008056 0.005622 5 C -0.047605 0.552905 0.005478 -0.008056 5.092142 -0.053269 6 H -0.053284 0.377858 -0.007269 0.005622 -0.053269 0.616957 7 H 0.005477 -0.028097 -0.000204 -0.000122 0.359561 -0.007270 8 H -0.008055 -0.033097 -0.000122 0.004816 0.375398 0.005620 9 C 0.148815 -0.040070 -0.009396 -0.023413 -0.021658 -0.001122 10 C -0.040082 -0.055298 0.002173 -0.007669 -0.040086 -0.000548 11 H -0.009397 0.002173 -0.000790 -0.002090 0.000565 -0.000048 12 H -0.023415 -0.007660 -0.002089 0.002412 -0.000150 0.001525 13 C -0.021646 -0.040057 0.000564 -0.000151 0.148711 -0.001121 14 H -0.001121 -0.000545 -0.000048 0.001526 -0.001120 0.000027 15 H 0.000564 0.002171 -0.000002 -0.000044 -0.009368 -0.000048 16 H -0.000149 -0.007659 -0.000044 0.000066 -0.023415 0.001523 7 8 9 10 11 12 1 C 0.005477 -0.008055 0.148815 -0.040082 -0.009397 -0.023415 2 C -0.028097 -0.033097 -0.040070 -0.055298 0.002173 -0.007660 3 H -0.000204 -0.000122 -0.009396 0.002173 -0.000790 -0.002089 4 H -0.000122 0.004816 -0.023413 -0.007669 -0.002090 0.002412 5 C 0.359561 0.375398 -0.021658 -0.040086 0.000565 -0.000150 6 H -0.007270 0.005620 -0.001122 -0.000548 -0.000048 0.001525 7 H 0.577368 -0.041716 0.000565 0.002174 -0.000002 -0.000044 8 H -0.041716 0.575641 -0.000151 -0.007671 -0.000044 0.000066 9 C 0.000565 -0.000151 5.092035 0.552857 0.359575 0.375396 10 C 0.002174 -0.007671 0.552857 4.831544 -0.028085 -0.033090 11 H -0.000002 -0.000044 0.359575 -0.028085 0.577303 -0.041713 12 H -0.000044 0.000066 0.375396 -0.033090 -0.041713 0.575598 13 C -0.009391 -0.023418 -0.047585 0.552936 0.005476 -0.008053 14 H -0.000048 0.001524 -0.053275 0.377857 -0.007270 0.005620 15 H -0.000787 -0.002090 0.005477 -0.028095 -0.000204 -0.000122 16 H -0.002093 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021646 -0.001121 0.000564 -0.000149 2 C -0.040057 -0.000545 0.002171 -0.007659 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001526 -0.000044 0.000066 5 C 0.148711 -0.001120 -0.009368 -0.023415 6 H -0.001121 0.000027 -0.000048 0.001523 7 H -0.009391 -0.000048 -0.000787 -0.002093 8 H -0.023418 0.001524 -0.002090 0.002412 9 C -0.047585 -0.053275 0.005477 -0.008053 10 C 0.552936 0.377857 -0.028095 -0.033092 11 H 0.005476 -0.007270 -0.000204 -0.000122 12 H -0.008053 0.005620 -0.000122 0.004809 13 C 5.092078 -0.053276 0.359578 0.375400 14 H -0.053276 0.616932 -0.007272 0.005620 15 H 0.359578 -0.007272 0.577319 -0.041722 16 H 0.375400 0.005620 -0.041722 0.575603 Mulliken atomic charges: 1 1 C -0.330032 2 C -0.045954 3 H 0.144633 4 H 0.150867 5 C -0.330032 6 H 0.114847 7 H 0.144630 8 H 0.150887 9 C -0.329995 10 C -0.045826 11 H 0.144673 12 H 0.150911 13 C -0.330045 14 H 0.114873 15 H 0.144646 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034531 2 C 0.068893 5 C -0.034514 9 C -0.034411 10 C 0.069046 13 C -0.034482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -0.0003 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3965 YY= -35.5128 ZZ= -36.3849 XY= -0.0161 XZ= -1.6701 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2985 YY= 2.5853 ZZ= 1.7132 XY= -0.0161 XZ= -1.6701 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= -0.0013 ZZZ= 0.0002 XYY= -0.0032 XXY= -0.0006 XXZ= 0.0009 XZZ= -0.0003 YZZ= 0.0006 YYZ= -0.0020 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9873 YYYY= -319.8268 ZZZZ= -91.2960 XXXY= -0.1128 XXXZ= -10.2037 YYYX= -0.0284 YYYZ= -0.0232 ZZZX= -1.4122 ZZZY= -0.0025 XXYY= -111.4000 XXZZ= -73.1084 YYZZ= -70.6316 XXYZ= -0.0084 YYXZ= -3.3185 ZZXY= -0.0026 N-N= 2.306291749281D+02 E-N=-1.003393661724D+03 KE= 2.321957759351D+02 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 -0.000055359 0.000037168 -0.000038643 2 6 0.000007955 0.000040760 0.000047117 3 1 0.000021312 -0.000006252 -0.000006004 4 1 0.000033746 -0.000042664 0.000031821 5 6 -0.000051116 0.000009109 -0.000013547 6 1 0.000008847 0.000001445 0.000011441 7 1 -0.000003724 -0.000024644 -0.000017725 8 1 0.000004795 0.000016041 0.000012889 9 6 -0.000094955 0.000010228 -0.000027706 10 6 0.000116146 -0.000047836 -0.000035965 11 1 0.000027607 0.000007649 0.000009551 12 1 0.000019537 -0.000010007 0.000003175 13 6 -0.000015529 -0.000021524 0.000016938 14 1 -0.000004595 0.000007109 -0.000000280 15 1 -0.000027602 0.000016326 -0.000011252 16 1 0.000012934 0.000007092 0.000018191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116146 RMS 0.000032271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052834 RMS 0.000013098 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02047 0.02068 0.03002 0.03068 0.03814 Eigenvalues --- 0.04312 0.04991 0.05279 0.05295 0.05464 Eigenvalues --- 0.05690 0.06399 0.06631 0.07861 0.08389 Eigenvalues --- 0.09904 0.10709 0.10753 0.12686 0.13783 Eigenvalues --- 0.13930 0.14173 0.14562 0.14868 0.15091 Eigenvalues --- 0.15323 0.15464 0.18058 0.27107 0.27115 Eigenvalues --- 0.29297 0.29660 0.29938 0.30577 0.30984 Eigenvalues --- 0.31732 0.34752 0.34753 0.39390 0.42005 Eigenvalues --- 0.44397 0.44402 RFO step: Lambda=-1.36562547D-07 EMin= 2.04741692D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008686 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 0.00003 0.00000 0.00006 0.00006 2.65994 R2 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R3 2.05721 -0.00001 0.00000 -0.00004 -0.00004 2.05716 R4 3.71788 0.00001 0.00000 0.00001 0.00001 3.71789 R5 4.62006 0.00002 0.00000 0.00031 0.00031 4.62036 R6 4.48513 0.00000 0.00000 0.00006 0.00006 4.48520 R7 2.65984 -0.00002 0.00000 -0.00007 -0.00007 2.65978 R8 2.06078 0.00000 0.00000 0.00001 0.00001 2.06079 R9 4.62116 -0.00001 0.00000 -0.00018 -0.00018 4.62098 R10 4.48619 -0.00002 0.00000 -0.00030 -0.00030 4.48588 R11 2.05964 -0.00004 0.00000 -0.00010 -0.00010 2.05954 R12 2.05715 0.00000 0.00000 -0.00003 -0.00003 2.05712 R13 3.71824 0.00002 0.00000 0.00019 0.00019 3.71843 R14 4.62169 -0.00001 0.00000 -0.00014 -0.00014 4.62156 R15 4.48517 0.00001 0.00000 0.00024 0.00024 4.48540 R16 4.62073 0.00001 0.00000 0.00025 0.00025 4.62098 R17 4.48554 0.00000 0.00000 0.00008 0.00008 4.48563 R18 2.65979 0.00001 0.00000 0.00004 0.00004 2.65983 R19 2.05954 -0.00001 0.00000 -0.00002 -0.00002 2.05952 R20 2.05710 0.00000 0.00000 0.00002 0.00002 2.05712 R21 2.65965 0.00005 0.00000 0.00013 0.00013 2.65978 R22 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R23 2.05953 0.00001 0.00000 0.00003 0.00003 2.05956 R24 2.05707 0.00001 0.00000 0.00005 0.00005 2.05712 A1 2.06375 0.00000 0.00000 0.00004 0.00004 2.06379 A2 2.05828 0.00004 0.00000 0.00031 0.00031 2.05858 A3 1.80883 0.00000 0.00000 0.00001 0.00001 1.80884 A4 2.25885 0.00000 0.00000 -0.00005 -0.00005 2.25880 A5 1.61039 0.00000 0.00000 -0.00002 -0.00002 1.61037 A6 1.96356 -0.00003 0.00000 -0.00018 -0.00018 1.96338 A7 1.54498 -0.00001 0.00000 -0.00011 -0.00011 1.54487 A8 1.51530 -0.00001 0.00000 -0.00007 -0.00007 1.51522 A9 1.45255 -0.00002 0.00000 -0.00018 -0.00018 1.45237 A10 2.17222 -0.00002 0.00000 -0.00019 -0.00019 2.17203 A11 0.77028 -0.00001 0.00000 -0.00006 -0.00006 0.77022 A12 2.09350 0.00001 0.00000 -0.00006 -0.00006 2.09343 A13 2.05317 0.00000 0.00000 0.00004 0.00004 2.05322 A14 2.05314 0.00000 0.00000 0.00002 0.00002 2.05316 A15 2.06396 -0.00001 0.00000 -0.00007 -0.00007 2.06389 A16 2.05871 0.00002 0.00000 0.00010 0.00010 2.05881 A17 1.80891 -0.00001 0.00000 -0.00007 -0.00007 1.80884 A18 2.25865 0.00000 0.00000 -0.00003 -0.00003 2.25863 A19 1.61064 -0.00001 0.00000 -0.00007 -0.00007 1.61057 A20 1.96352 0.00000 0.00000 -0.00001 -0.00001 1.96351 A21 1.54482 0.00000 0.00000 0.00004 0.00004 1.54486 A22 1.51471 0.00001 0.00000 0.00007 0.00007 1.51478 A23 1.45191 -0.00001 0.00000 -0.00004 -0.00004 1.45187 A24 2.17161 -0.00001 0.00000 -0.00006 -0.00006 2.17155 A25 0.77008 0.00000 0.00000 -0.00001 -0.00001 0.77007 A26 1.80847 0.00001 0.00000 0.00012 0.00012 1.80859 A27 0.77010 -0.00001 0.00000 -0.00002 -0.00002 0.77008 A28 2.25830 0.00001 0.00000 0.00015 0.00015 2.25845 A29 1.54446 0.00001 0.00000 0.00012 0.00012 1.54458 A30 1.45200 0.00000 0.00000 0.00003 0.00003 1.45203 A31 1.60996 0.00002 0.00000 0.00016 0.00016 1.61012 A32 1.51486 0.00000 0.00000 0.00010 0.00010 1.51496 A33 2.17150 0.00000 0.00000 0.00005 0.00005 2.17154 A34 2.06407 -0.00001 0.00000 -0.00012 -0.00012 2.06395 A35 2.05894 0.00000 0.00000 -0.00001 -0.00001 2.05893 A36 1.96362 0.00000 0.00000 -0.00009 -0.00009 1.96353 A37 2.09388 -0.00004 0.00000 -0.00022 -0.00022 2.09366 A38 2.05299 0.00002 0.00000 0.00011 0.00011 2.05310 A39 2.05315 0.00002 0.00000 0.00004 0.00004 2.05319 A40 1.80850 0.00002 0.00000 0.00013 0.00013 1.80863 A41 0.77018 -0.00001 0.00000 -0.00006 -0.00006 0.77012 A42 2.25843 0.00001 0.00000 0.00008 0.00008 2.25851 A43 1.54530 -0.00002 0.00000 -0.00018 -0.00018 1.54513 A44 1.45165 0.00000 0.00000 0.00004 0.00004 1.45169 A45 1.61027 0.00002 0.00000 0.00011 0.00011 1.61038 A46 1.51528 -0.00001 0.00000 -0.00015 -0.00015 1.51513 A47 2.17138 -0.00001 0.00000 0.00001 0.00001 2.17138 A48 2.06378 0.00001 0.00000 0.00005 0.00005 2.06382 A49 2.05890 0.00000 0.00000 0.00004 0.00004 2.05894 A50 1.96351 -0.00001 0.00000 -0.00007 -0.00007 1.96344 D1 3.09970 -0.00001 0.00000 -0.00001 -0.00001 3.09969 D2 0.39519 -0.00001 0.00000 -0.00001 -0.00001 0.39518 D3 -0.72352 0.00000 0.00000 0.00017 0.00017 -0.72334 D4 2.85516 0.00000 0.00000 0.00017 0.00017 2.85533 D5 1.13767 0.00000 0.00000 0.00010 0.00010 1.13777 D6 -1.56683 0.00000 0.00000 0.00010 0.00010 -1.56674 D7 1.11338 0.00001 0.00000 0.00017 0.00017 1.11355 D8 -1.59112 0.00001 0.00000 0.00016 0.00016 -1.59096 D9 1.57065 0.00000 0.00000 0.00008 0.00008 1.57074 D10 -1.13385 0.00000 0.00000 0.00008 0.00008 -1.13377 D11 -0.94304 -0.00001 0.00000 -0.00011 -0.00011 -0.94315 D12 -3.09900 0.00000 0.00000 -0.00009 -0.00009 -3.09908 D13 0.72334 0.00000 0.00000 -0.00011 -0.00011 0.72323 D14 -1.13741 0.00000 0.00000 -0.00006 -0.00006 -1.13748 D15 -1.11288 -0.00001 0.00000 -0.00014 -0.00014 -1.11301 D16 -1.57048 0.00000 0.00000 -0.00004 -0.00004 -1.57052 D17 -0.39449 0.00000 0.00000 -0.00008 -0.00008 -0.39456 D18 -2.85533 0.00000 0.00000 -0.00010 -0.00010 -2.85544 D19 1.56710 0.00000 0.00000 -0.00005 -0.00005 1.56705 D20 1.59163 -0.00001 0.00000 -0.00013 -0.00013 1.59151 D21 1.13403 0.00000 0.00000 -0.00003 -0.00003 1.13400 D22 0.94252 0.00002 0.00000 0.00012 0.00012 0.94264 D23 1.13811 -0.00001 0.00000 -0.00013 -0.00013 1.13798 D24 -1.56690 0.00000 0.00000 0.00003 0.00003 -1.56687 D25 1.11389 0.00000 0.00000 -0.00007 -0.00007 1.11382 D26 -1.59112 0.00001 0.00000 0.00008 0.00008 -1.59104 D27 1.57089 0.00000 0.00000 -0.00006 -0.00006 1.57082 D28 -1.13412 0.00001 0.00000 0.00009 0.00009 -1.13403 D29 3.09922 0.00001 0.00000 0.00013 0.00013 3.09935 D30 0.39421 0.00001 0.00000 0.00029 0.00029 0.39450 D31 -0.72241 -0.00002 0.00000 -0.00024 -0.00024 -0.72265 D32 2.85576 -0.00001 0.00000 -0.00008 -0.00008 2.85568 D33 -1.13783 0.00000 0.00000 0.00012 0.00012 -1.13771 D34 -1.11334 0.00000 0.00000 0.00009 0.00009 -1.11325 D35 -1.57085 0.00000 0.00000 0.00014 0.00014 -1.57072 D36 -3.09982 0.00001 0.00000 0.00025 0.00025 -3.09957 D37 0.72251 0.00001 0.00000 0.00025 0.00025 0.72276 D38 1.56715 0.00000 0.00000 -0.00002 -0.00002 1.56712 D39 1.59163 0.00000 0.00000 -0.00005 -0.00005 1.59158 D40 1.13412 0.00000 0.00000 0.00000 0.00000 1.13412 D41 -0.39485 0.00001 0.00000 0.00011 0.00011 -0.39474 D42 -2.85570 0.00001 0.00000 0.00011 0.00011 -2.85559 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-6.827978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4448 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3734 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4454 -DE/DX = 0.0 ! ! R10 R(4,9) 2.374 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4457 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3734 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4074 -DE/DX = 0.0001 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9306 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6386 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.4224 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2686 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.5037 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5206 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8201 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.2251 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4589 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.1339 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9485 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.638 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6365 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2562 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9554 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6432 -DE/DX = 0.0 ! ! A18 A(2,5,15) 129.4114 -DE/DX = 0.0 ! ! A19 A(2,5,16) 92.2828 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.5011 -DE/DX = 0.0 ! ! A21 A(7,5,15) 88.5116 -DE/DX = 0.0 ! ! A22 A(7,5,16) 86.7864 -DE/DX = 0.0 ! ! A23 A(8,5,15) 83.1884 -DE/DX = 0.0 ! ! A24 A(8,5,16) 124.424 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1223 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6175 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.1235 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3913 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.4908 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1934 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.244 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7953 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4177 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2626 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9684 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.5071 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9704 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6278 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6367 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6193 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.1282 -DE/DX = 0.0 ! ! A42 A(7,13,10) 129.3988 -DE/DX = 0.0 ! ! A43 A(7,13,15) 88.5394 -DE/DX = 0.0 ! ! A44 A(7,13,16) 83.1737 -DE/DX = 0.0 ! ! A45 A(8,13,10) 92.2619 -DE/DX = 0.0 ! ! A46 A(8,13,15) 86.8194 -DE/DX = 0.0 ! ! A47 A(8,13,16) 124.4108 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2458 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.9663 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5997 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.643 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.4546 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.5887 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.1838 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7729 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 63.7921 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -91.1646 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 89.9918 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -64.9649 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.032 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -177.5594 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 41.4443 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -65.169 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) -63.7631 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -89.9819 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -22.6023 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -163.5986 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) 89.7881 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) 91.194 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) 64.9752 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.0026 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 65.2089 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -89.7768 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 63.8213 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -91.1645 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 90.0053 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -64.9805 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5722 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.5865 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.3911 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6231 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) -65.1927 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) -63.7898 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) -90.0033 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.6069 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 41.3967 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) 89.7909 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) 91.1938 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) 64.9803 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6233 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952748 -1.216649 -0.254253 2 6 0 -1.431397 0.002956 0.260194 3 1 0 -1.316347 -2.142500 0.191212 4 1 0 -0.817258 -1.297623 -1.331376 5 6 0 -0.947760 1.220643 -0.254073 6 1 0 -1.823352 0.003702 1.277838 7 1 0 -1.306933 2.148043 0.191834 8 1 0 -0.811630 1.301596 -1.331086 9 6 0 0.947790 -1.220692 0.254343 10 6 0 1.431120 -0.003035 -0.260213 11 1 0 1.306809 -2.148127 -0.191497 12 1 0 0.811336 -1.301549 1.331297 13 6 0 0.953095 1.216740 0.254078 14 1 0 1.822930 -0.004070 -1.277925 15 1 0 1.316744 2.142360 -0.191762 16 1 0 0.817096 1.298391 1.331011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407550 0.000000 3 H 1.089882 2.149646 0.000000 4 H 1.088627 2.145173 1.811403 0.000000 5 C 2.437297 1.407529 3.412457 2.742130 0.000000 6 H 2.143481 1.090518 2.458453 3.084424 2.143445 7 H 3.412564 2.149782 4.290553 3.799022 1.089912 8 H 2.742452 2.145402 3.799201 2.599225 1.088596 9 C 1.967417 2.675421 2.445410 2.373988 3.132365 10 C 2.675018 2.909444 3.511363 2.806876 2.675163 11 H 2.444829 3.511261 2.650933 2.556236 4.054085 12 H 2.373430 2.806928 2.556174 3.121244 3.459663 13 C 3.132414 2.675652 4.054481 3.459745 1.967608 14 H 3.197286 3.599514 4.072629 2.940532 3.197643 15 H 4.054311 3.511922 5.043794 4.205493 2.445695 16 H 3.459890 2.807227 4.206002 4.061860 2.373447 6 7 8 9 10 6 H 0.000000 7 H 2.458514 0.000000 8 H 3.084574 1.811376 0.000000 9 C 3.197798 4.054141 3.459925 0.000000 10 C 3.599616 3.511185 2.806913 1.407503 0.000000 11 H 4.072741 5.043378 4.205596 1.089864 2.149789 12 H 2.940768 4.205369 4.061855 1.088571 2.145501 13 C 3.198156 2.445184 2.373647 2.437438 1.407428 14 H 4.452792 4.072815 2.940833 2.143335 1.090529 15 H 4.073547 2.651577 2.556349 3.412515 2.149532 16 H 2.941260 2.555608 3.120820 2.742640 2.145397 11 12 13 14 15 11 H 0.000000 12 H 1.811378 0.000000 13 C 3.412621 2.742677 0.000000 14 H 2.458391 3.084609 2.143367 0.000000 15 H 4.290499 3.799428 1.089856 2.458279 0.000000 16 H 3.799518 2.599946 1.088553 3.084583 1.811289 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 0.952752 -1.216646 0.254253 2 6 0 1.431397 0.002961 -0.260194 3 1 0 1.316354 -2.142496 -0.191212 4 1 0 0.817262 -1.297620 1.331376 5 6 0 0.947756 1.220646 0.254073 6 1 0 1.823352 0.003708 -1.277838 7 1 0 1.306926 2.148047 -0.191834 8 1 0 0.811626 1.301599 1.331086 9 6 0 -0.947786 -1.220695 -0.254343 10 6 0 -1.431120 -0.003040 0.260213 11 1 0 -1.306802 -2.148131 0.191497 12 1 0 -0.811332 -1.301552 -1.331297 13 6 0 -0.953099 1.216737 -0.254078 14 1 0 -1.822930 -0.004076 1.277925 15 1 0 -1.316751 2.142356 0.191762 16 1 0 -0.817100 1.298388 -1.331011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145929 4.0712070 2.4593069 1|1|UNPC-CHWS-LAP68|FOpt|RB3LYP|6-31G(d)|C6H10|WX610|29-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity opt=noeigen||Chair TS Guess 6-31 G g||0,1|C,-0.952748,-1.216649,-0.254253|C,-1.431397,0.002956,0.260194 |H,-1.316347,-2.1425,0.191212|H,-0.817258,-1.297623,-1.331376|C,-0.947 76,1.220643,-0.254073|H,-1.823352,0.003702,1.277838|H,-1.306933,2.1480 43,0.191834|H,-0.81163,1.301596,-1.331086|C,0.94779,-1.220692,0.254343 |C,1.43112,-0.003035,-0.260213|H,1.306809,-2.148127,-0.191497|H,0.8113 36,-1.301549,1.331297|C,0.953095,1.21674,0.254078|H,1.82293,-0.00407,- 1.277925|H,1.316744,2.14236,-0.191762|H,0.817096,1.298391,1.331011||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-234.5569828|RMSD=4.746e-009|RMSF= 3.227e-005|Dipole=0.0004353,-0.0001217,-0.000011|Quadrupole=-3.1958006 ,1.9220878,1.2737128,0.0119757,-1.2416449,0.0028054|PG=C01 [X(C6H10)]| |@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 11:30:20 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\g\CHAIR_TS_GUESS_631G_G_FREQ.chk ---------------------- Chair TS Guess 6-31G g ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.952748,-1.216649,-0.254253 C,0,-1.431397,0.002956,0.260194 H,0,-1.316347,-2.1425,0.191212 H,0,-0.817258,-1.297623,-1.331376 C,0,-0.94776,1.220643,-0.254073 H,0,-1.823352,0.003702,1.277838 H,0,-1.306933,2.148043,0.191834 H,0,-0.81163,1.301596,-1.331086 C,0,0.94779,-1.220692,0.254343 C,0,1.43112,-0.003035,-0.260213 H,0,1.306809,-2.148127,-0.191497 H,0,0.811336,-1.301549,1.331297 C,0,0.953095,1.21674,0.254078 H,0,1.82293,-0.00407,-1.277925 H,0,1.316744,2.14236,-0.191762 H,0,0.817096,1.298391,1.331011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9674 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4448 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3734 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4454 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.374 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9676 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4457 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3734 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4074 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2443 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9306 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6386 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 129.4224 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 92.2686 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.5037 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5206 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.8201 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 83.2251 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 124.4589 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 44.1339 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 119.9485 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.638 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6365 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.2562 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 117.9554 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 103.6432 calculate D2E/DX2 analytically ! ! A18 A(2,5,15) 129.4114 calculate D2E/DX2 analytically ! ! A19 A(2,5,16) 92.2828 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.5011 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 88.5116 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 86.7864 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 83.1884 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 124.424 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 44.1223 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 103.6175 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 44.1235 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 129.3913 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.4908 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 83.1934 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 92.244 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.7953 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 124.4177 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2626 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9684 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.5071 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 119.9704 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.6278 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6367 calculate D2E/DX2 analytically ! ! A40 A(5,13,10) 103.6193 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 44.1282 calculate D2E/DX2 analytically ! ! A42 A(7,13,10) 129.3988 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 88.5394 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 83.1737 calculate D2E/DX2 analytically ! ! A45 A(8,13,10) 92.2619 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 86.8194 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 124.4108 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 118.2458 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 117.9663 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.5008 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.5997 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 22.643 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -41.4546 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 163.5887 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 65.1838 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -89.7729 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 63.7921 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -91.1646 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 89.9918 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -64.9649 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.032 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -177.5594 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 41.4443 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,13) -65.169 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,15) -63.7631 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,16) -89.9819 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -22.6023 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) -163.5986 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,13) 89.7881 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,15) 91.194 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,16) 64.9752 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.0026 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 65.2089 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -89.7768 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 63.8213 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -91.1645 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 90.0053 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -64.9805 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.5722 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 22.5865 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -41.3911 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 163.6231 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,5) -65.1927 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,7) -63.7898 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,8) -90.0033 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) -177.6069 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) 41.3967 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,5) 89.7909 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,7) 91.1938 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,8) 64.9803 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -22.6233 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -163.6197 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 -0.952748 -1.216649 -0.254253 2 6 0 -1.431397 0.002956 0.260194 3 1 0 -1.316347 -2.142500 0.191212 4 1 0 -0.817258 -1.297623 -1.331376 5 6 0 -0.947760 1.220643 -0.254073 6 1 0 -1.823352 0.003702 1.277838 7 1 0 -1.306933 2.148043 0.191834 8 1 0 -0.811630 1.301596 -1.331086 9 6 0 0.947790 -1.220692 0.254343 10 6 0 1.431120 -0.003035 -0.260213 11 1 0 1.306809 -2.148127 -0.191497 12 1 0 0.811336 -1.301549 1.331297 13 6 0 0.953095 1.216740 0.254078 14 1 0 1.822930 -0.004070 -1.277925 15 1 0 1.316744 2.142360 -0.191762 16 1 0 0.817096 1.298391 1.331011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407550 0.000000 3 H 1.089882 2.149646 0.000000 4 H 1.088627 2.145173 1.811403 0.000000 5 C 2.437297 1.407529 3.412457 2.742130 0.000000 6 H 2.143481 1.090518 2.458453 3.084424 2.143445 7 H 3.412564 2.149782 4.290553 3.799022 1.089912 8 H 2.742452 2.145402 3.799201 2.599225 1.088596 9 C 1.967417 2.675421 2.445410 2.373988 3.132365 10 C 2.675018 2.909444 3.511363 2.806876 2.675163 11 H 2.444829 3.511261 2.650933 2.556236 4.054085 12 H 2.373430 2.806928 2.556174 3.121244 3.459663 13 C 3.132414 2.675652 4.054481 3.459745 1.967608 14 H 3.197286 3.599514 4.072629 2.940532 3.197643 15 H 4.054311 3.511922 5.043794 4.205493 2.445695 16 H 3.459890 2.807227 4.206002 4.061860 2.373447 6 7 8 9 10 6 H 0.000000 7 H 2.458514 0.000000 8 H 3.084574 1.811376 0.000000 9 C 3.197798 4.054141 3.459925 0.000000 10 C 3.599616 3.511185 2.806913 1.407503 0.000000 11 H 4.072741 5.043378 4.205596 1.089864 2.149789 12 H 2.940768 4.205369 4.061855 1.088571 2.145501 13 C 3.198156 2.445184 2.373647 2.437438 1.407428 14 H 4.452792 4.072815 2.940833 2.143335 1.090529 15 H 4.073547 2.651577 2.556349 3.412515 2.149532 16 H 2.941260 2.555608 3.120820 2.742640 2.145397 11 12 13 14 15 11 H 0.000000 12 H 1.811378 0.000000 13 C 3.412621 2.742677 0.000000 14 H 2.458391 3.084609 2.143367 0.000000 15 H 4.290499 3.799428 1.089856 2.458279 0.000000 16 H 3.799518 2.599946 1.088553 3.084583 1.811289 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 0.952752 -1.216646 0.254253 2 6 0 1.431397 0.002961 -0.260194 3 1 0 1.316354 -2.142496 -0.191212 4 1 0 0.817262 -1.297620 1.331376 5 6 0 0.947756 1.220646 0.254073 6 1 0 1.823352 0.003708 -1.277838 7 1 0 1.306926 2.148047 -0.191834 8 1 0 0.811626 1.301599 1.331086 9 6 0 -0.947786 -1.220695 -0.254343 10 6 0 -1.431120 -0.003040 0.260213 11 1 0 -1.306802 -2.148131 0.191497 12 1 0 -0.811332 -1.301552 -1.331297 13 6 0 -0.953099 1.216737 -0.254078 14 1 0 -1.822930 -0.004076 1.277925 15 1 0 -1.316751 2.142356 0.191762 16 1 0 -0.817100 1.298388 -1.331011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145929 4.0712070 2.4593069 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6291749281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\g\CHAIR_TS_GUESS_631G_G_FREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556982835 A.U. after 1 cycles Convg = 0.8685D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16934 -0.80656 -0.74815 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54152 -0.46975 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36423 -0.35735 -0.34741 Alpha occ. eigenvalues -- -0.33446 -0.26416 -0.19346 Alpha virt. eigenvalues -- -0.01122 0.06355 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19151 Alpha virt. eigenvalues -- 0.19791 0.19917 0.22332 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57624 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63429 0.64909 0.66893 0.74334 0.74748 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81029 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86126 0.87830 0.90602 0.93793 0.94168 Alpha virt. eigenvalues -- 0.94241 0.96053 0.97653 1.04811 1.16479 Alpha virt. eigenvalues -- 1.17996 1.22317 1.24487 1.37523 1.39586 Alpha virt. eigenvalues -- 1.40560 1.52926 1.56361 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73393 1.74579 1.80040 1.80942 1.89207 Alpha virt. eigenvalues -- 1.95332 2.01553 2.04013 2.08511 2.08581 Alpha virt. eigenvalues -- 2.09167 2.24246 2.24536 2.26418 2.27456 Alpha virt. eigenvalues -- 2.28711 2.29590 2.30998 2.47292 2.51651 Alpha virt. eigenvalues -- 2.58635 2.59396 2.76194 2.79157 2.81318 Alpha virt. eigenvalues -- 2.84717 4.14466 4.25296 4.26651 4.42187 Alpha virt. eigenvalues -- 4.42276 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092180 0.552801 0.359562 0.375388 -0.047605 -0.053284 2 C 0.552801 4.831747 -0.028100 -0.033117 0.552905 0.377858 3 H 0.359562 -0.028100 0.577358 -0.041704 0.005478 -0.007269 4 H 0.375388 -0.033117 -0.041704 0.575669 -0.008056 0.005622 5 C -0.047605 0.552905 0.005478 -0.008056 5.092142 -0.053269 6 H -0.053284 0.377858 -0.007269 0.005622 -0.053269 0.616957 7 H 0.005477 -0.028097 -0.000204 -0.000122 0.359561 -0.007270 8 H -0.008055 -0.033097 -0.000122 0.004816 0.375398 0.005620 9 C 0.148815 -0.040070 -0.009396 -0.023413 -0.021658 -0.001122 10 C -0.040082 -0.055298 0.002173 -0.007669 -0.040086 -0.000548 11 H -0.009397 0.002173 -0.000790 -0.002090 0.000565 -0.000048 12 H -0.023415 -0.007660 -0.002089 0.002412 -0.000150 0.001525 13 C -0.021646 -0.040057 0.000564 -0.000151 0.148711 -0.001121 14 H -0.001121 -0.000545 -0.000048 0.001526 -0.001120 0.000027 15 H 0.000564 0.002171 -0.000002 -0.000044 -0.009368 -0.000048 16 H -0.000149 -0.007659 -0.000044 0.000066 -0.023415 0.001523 7 8 9 10 11 12 1 C 0.005477 -0.008055 0.148815 -0.040082 -0.009397 -0.023415 2 C -0.028097 -0.033097 -0.040070 -0.055298 0.002173 -0.007660 3 H -0.000204 -0.000122 -0.009396 0.002173 -0.000790 -0.002089 4 H -0.000122 0.004816 -0.023413 -0.007669 -0.002090 0.002412 5 C 0.359561 0.375398 -0.021658 -0.040086 0.000565 -0.000150 6 H -0.007270 0.005620 -0.001122 -0.000548 -0.000048 0.001525 7 H 0.577368 -0.041716 0.000565 0.002174 -0.000002 -0.000044 8 H -0.041716 0.575641 -0.000151 -0.007671 -0.000044 0.000066 9 C 0.000565 -0.000151 5.092036 0.552857 0.359575 0.375396 10 C 0.002174 -0.007671 0.552857 4.831544 -0.028085 -0.033090 11 H -0.000002 -0.000044 0.359575 -0.028085 0.577303 -0.041713 12 H -0.000044 0.000066 0.375396 -0.033090 -0.041713 0.575598 13 C -0.009391 -0.023418 -0.047585 0.552936 0.005476 -0.008053 14 H -0.000048 0.001524 -0.053275 0.377857 -0.007270 0.005620 15 H -0.000787 -0.002090 0.005477 -0.028095 -0.000204 -0.000122 16 H -0.002093 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021646 -0.001121 0.000564 -0.000149 2 C -0.040057 -0.000545 0.002171 -0.007659 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001526 -0.000044 0.000066 5 C 0.148711 -0.001120 -0.009368 -0.023415 6 H -0.001121 0.000027 -0.000048 0.001523 7 H -0.009391 -0.000048 -0.000787 -0.002093 8 H -0.023418 0.001524 -0.002090 0.002412 9 C -0.047585 -0.053275 0.005477 -0.008053 10 C 0.552936 0.377857 -0.028095 -0.033092 11 H 0.005476 -0.007270 -0.000204 -0.000122 12 H -0.008053 0.005620 -0.000122 0.004809 13 C 5.092078 -0.053277 0.359578 0.375400 14 H -0.053277 0.616932 -0.007272 0.005620 15 H 0.359578 -0.007272 0.577319 -0.041722 16 H 0.375400 0.005620 -0.041722 0.575603 Mulliken atomic charges: 1 1 C -0.330032 2 C -0.045954 3 H 0.144633 4 H 0.150867 5 C -0.330032 6 H 0.114847 7 H 0.144630 8 H 0.150887 9 C -0.329995 10 C -0.045826 11 H 0.144673 12 H 0.150911 13 C -0.330045 14 H 0.114873 15 H 0.144646 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034531 2 C 0.068893 5 C -0.034514 9 C -0.034411 10 C 0.069046 13 C -0.034482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126524 2 C -0.199854 3 H -0.001770 4 H -0.029383 5 C 0.126364 6 H 0.009231 7 H -0.001750 8 H -0.029338 9 C 0.126119 10 C -0.199631 11 H -0.001679 12 H -0.029280 13 C 0.126230 14 H 0.009217 15 H -0.001707 16 H -0.029292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095371 2 C -0.190623 3 H 0.000000 4 H 0.000000 5 C 0.095276 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095160 10 C -0.190414 11 H 0.000000 12 H 0.000000 13 C 0.095231 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -0.0003 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3965 YY= -35.5128 ZZ= -36.3849 XY= -0.0161 XZ= -1.6701 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2985 YY= 2.5853 ZZ= 1.7132 XY= -0.0161 XZ= -1.6701 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= -0.0013 ZZZ= 0.0002 XYY= -0.0032 XXY= -0.0006 XXZ= 0.0009 XZZ= -0.0003 YZZ= 0.0006 YYZ= -0.0020 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9873 YYYY= -319.8268 ZZZZ= -91.2960 XXXY= -0.1128 XXXZ= -10.2037 YYYX= -0.0284 YYYZ= -0.0232 ZZZX= -1.4122 ZZZY= -0.0025 XXYY= -111.4000 XXZZ= -73.1084 YYZZ= -70.6316 XXYZ= -0.0084 YYXZ= -3.3185 ZZXY= -0.0026 N-N= 2.306291749281D+02 E-N=-1.003393661253D+03 KE= 2.321957757484D+02 Exact polarizability: 72.860 -0.010 75.898 -6.016 -0.013 53.231 Approx polarizability: 136.597 0.032 119.568 -14.514 -0.030 78.978 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 --- -565.5642 -0.0004 -0.0004 -0.0001 21.8696 27.0747 Low frequencies --- 39.7960 194.5388 267.9709 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5642 194.5388 267.9377 Red. masses -- 10.4787 2.1449 7.9649 Frc consts -- 1.9748 0.0478 0.3369 IR Inten -- 0.0819 0.8678 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 12 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 13 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.5683 387.7354 439.3702 Red. masses -- 1.9546 4.2987 1.7818 Frc consts -- 0.1624 0.3808 0.2027 IR Inten -- 3.2981 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 3 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.04 0.27 4 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 11 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.04 -0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9746 518.3725 780.2629 Red. masses -- 1.5359 2.7509 1.3931 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2454 0.0000 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 4 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 6 1 0.38 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.02 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.02 -0.16 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 10 11 12 A A A Frequencies -- 791.4775 828.5524 882.6759 Red. masses -- 1.7479 1.1727 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4127 0.0004 30.2822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 2 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.00 -0.22 4 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 5 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 7 1 -0.33 0.02 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 10 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 0.02 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 12 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.00 -0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5871 988.7452 989.9629 Red. masses -- 1.2568 1.6864 1.1776 Frc consts -- 0.6551 0.9714 0.6799 IR Inten -- 1.1053 0.0001 18.8607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.02 0.10 0.03 0.01 -0.04 -0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 3 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 0.19 -0.07 0.18 4 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.13 7 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 10 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 11 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.19 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 13 6 0.01 0.00 -0.07 -0.02 -0.10 -0.03 0.01 -0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 15 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1523 1036.7074 1053.3463 Red. masses -- 1.0373 1.6533 1.2823 Frc consts -- 0.6138 1.0469 0.8383 IR Inten -- 0.0000 0.2443 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.38 0.25 -0.05 4 1 -0.24 -0.23 -0.03 -0.07 0.04 0.01 0.18 -0.01 0.02 5 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.27 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 -0.07 -0.04 0.02 0.19 0.01 0.02 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 11 1 0.27 -0.16 -0.07 -0.33 0.30 0.12 -0.38 0.25 0.05 12 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.18 -0.01 -0.02 13 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 16 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0634 1127.1175 1127.5229 Red. masses -- 1.0490 1.2294 1.2094 Frc consts -- 0.6893 0.9202 0.9059 IR Inten -- 1.4601 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.01 0.02 -0.03 -0.03 0.04 2 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.01 0.00 -0.04 3 1 -0.20 -0.09 0.02 -0.35 -0.09 -0.08 -0.03 -0.03 0.02 4 1 0.41 0.12 0.09 -0.27 -0.06 -0.03 0.47 -0.01 0.12 5 6 -0.01 -0.01 -0.02 -0.07 0.02 -0.01 -0.02 0.03 0.05 6 1 0.00 0.16 0.00 0.04 -0.03 0.01 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 0.33 -0.08 0.08 -0.12 0.05 0.00 8 1 -0.41 0.12 -0.09 0.38 -0.06 0.06 0.39 0.03 0.11 9 6 -0.01 -0.01 -0.02 0.07 -0.02 0.01 0.02 -0.03 -0.05 10 6 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.04 11 1 0.19 -0.09 -0.02 -0.33 0.08 -0.08 0.12 -0.05 0.00 12 1 -0.41 0.12 -0.09 -0.38 0.06 -0.06 -0.39 -0.03 -0.11 13 6 0.01 -0.01 0.03 -0.06 -0.01 -0.03 0.03 0.04 -0.04 14 1 0.00 0.16 0.00 -0.04 0.03 -0.01 -0.26 0.00 -0.06 15 1 -0.20 -0.09 0.02 0.35 0.09 0.08 0.03 0.03 -0.02 16 1 0.41 0.12 0.09 0.27 0.06 0.03 -0.47 0.01 -0.12 22 23 24 A A A Frequencies -- 1160.8010 1260.0176 1271.6837 Red. masses -- 1.3812 1.4098 1.8638 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5127 1.4985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 4 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 -0.41 -0.12 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1308 1301.6664 1439.5174 Red. masses -- 1.2888 2.0180 1.4085 Frc consts -- 1.2776 2.0145 1.7197 IR Inten -- 0.0000 1.7099 0.5813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 4 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.61 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 12 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 13 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5197 1549.4598 1550.4542 Red. masses -- 1.2272 1.2600 1.2370 Frc consts -- 1.5678 1.7824 1.7521 IR Inten -- 0.0000 7.3115 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 3 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 4 1 -0.11 0.26 0.01 0.09 -0.32 -0.05 -0.09 0.32 0.05 5 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.03 6 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 7 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 8 1 0.10 0.26 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 11 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 12 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 13 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.03 14 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.11 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0355 1609.5139 3127.8713 Red. masses -- 1.6157 2.9400 1.0583 Frc consts -- 2.3049 4.4873 6.1006 IR Inten -- 0.0020 0.0000 0.1494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.12 0.32 0.17 4 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.37 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.12 0.31 -0.16 8 1 0.11 0.34 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.35 9 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.28 -0.03 0.01 0.22 -0.11 -0.30 0.15 12 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.33 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.28 -0.14 16 1 -0.11 0.34 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.32 34 35 36 A A A Frequencies -- 3128.9256 3132.0928 3132.6537 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1057 6.1112 6.1295 IR Inten -- 25.2349 52.4293 0.2203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.12 -0.31 -0.16 0.12 -0.30 -0.15 -0.10 0.27 0.13 4 1 -0.05 -0.02 0.30 -0.05 -0.02 0.35 0.04 0.01 -0.25 5 6 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.21 -0.01 0.00 0.02 0.10 0.00 -0.26 7 1 0.13 0.34 -0.17 -0.10 -0.26 0.13 -0.11 -0.29 0.15 8 1 -0.05 0.02 0.32 0.05 -0.02 -0.31 0.05 -0.01 -0.29 9 6 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 0.11 0.29 -0.15 -0.12 -0.32 0.17 0.11 0.29 -0.15 12 1 -0.04 0.01 0.28 0.06 -0.02 -0.38 -0.04 0.01 0.27 13 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 0.03 -0.01 14 1 -0.07 0.00 0.19 0.01 0.00 -0.01 -0.11 0.00 0.29 15 1 0.11 -0.30 -0.15 0.11 -0.29 -0.15 0.13 -0.33 -0.17 16 1 -0.04 -0.01 0.28 -0.05 -0.02 0.35 -0.05 -0.02 0.32 37 38 39 A A A Frequencies -- 3143.7869 3145.0545 3196.4513 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3388 6.3297 6.7113 IR Inten -- 21.8134 0.0010 11.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 0.03 0.02 -0.03 0.07 0.03 -0.12 0.32 0.15 4 1 0.03 0.01 -0.18 0.03 0.02 -0.22 -0.05 -0.03 0.36 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.24 0.00 0.61 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.32 -0.15 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.36 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.11 0.29 -0.14 12 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.33 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.11 0.29 0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.32 40 41 42 A A A Frequencies -- 3199.7687 3200.6029 3202.8345 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7222 6.7233 6.7213 IR Inten -- 0.2737 0.0435 61.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.10 -0.26 -0.12 4 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.04 0.03 -0.32 5 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.15 7 1 -0.12 -0.32 0.15 0.10 0.26 -0.12 0.10 0.27 -0.13 8 1 -0.05 0.03 0.37 0.04 -0.02 -0.32 0.04 -0.03 -0.33 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 0.29 -0.14 -0.12 -0.31 0.14 0.11 0.30 -0.14 12 1 0.05 -0.03 -0.32 -0.05 0.03 0.37 0.05 -0.03 -0.36 13 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.05 0.00 -0.13 0.00 0.00 0.00 0.07 0.00 -0.17 15 1 0.10 -0.27 -0.13 0.12 -0.31 -0.15 0.12 -0.31 -0.15 16 1 0.04 0.03 -0.30 0.05 0.03 -0.38 0.05 0.03 -0.38 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 399.75724 443.29389 733.84139 X 0.99990 -0.00176 -0.01409 Y 0.00176 1.00000 -0.00004 Z 0.01409 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19539 0.11803 Rotational constants (GHZ): 4.51459 4.07121 2.45931 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.8 (Joules/Mol) 89.14025 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.90 385.50 540.36 557.86 632.15 (Kelvin) 700.65 745.82 1122.62 1138.76 1192.10 1269.97 1353.29 1422.58 1424.33 1441.87 1491.59 1515.53 1519.44 1621.67 1622.25 1670.13 1812.88 1829.67 1866.28 1872.81 2071.14 2118.62 2229.32 2230.75 2238.79 2315.73 4500.30 4501.82 4506.38 4507.18 4523.20 4525.03 4598.97 4603.75 4604.95 4608.16 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.318 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883033D-52 -52.054023 -119.858818 Total V=0 0.193267D+14 13.286157 30.592507 Vib (Bot) 0.234039D-64 -64.630712 -148.817714 Vib (Bot) 1 0.102708D+01 0.011603 0.026718 Vib (Bot) 2 0.722049D+00 -0.141434 -0.325663 Vib (Bot) 3 0.482905D+00 -0.316138 -0.727936 Vib (Bot) 4 0.463774D+00 -0.333694 -0.768358 Vib (Bot) 5 0.393649D+00 -0.404890 -0.932295 Vib (Bot) 6 0.341380D+00 -0.466763 -1.074760 Vib (Bot) 7 0.311850D+00 -0.506054 -1.165232 Vib (V=0) 0.512234D+01 0.709468 1.633610 Vib (V=0) 1 0.164232D+01 0.215457 0.496108 Vib (V=0) 2 0.137827D+01 0.139334 0.320827 Vib (V=0) 3 0.119512D+01 0.077413 0.178250 Vib (V=0) 4 0.118197D+01 0.072607 0.167184 Vib (V=0) 5 0.113636D+01 0.055518 0.127834 Vib (V=0) 6 0.110543D+01 0.043529 0.100230 Vib (V=0) 7 0.108928D+01 0.037139 0.085517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129090D+06 5.110892 11.768263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055369 0.000037175 -0.000038642 2 6 0.000007962 0.000040777 0.000047114 3 1 0.000021312 -0.000006256 -0.000006003 4 1 0.000033747 -0.000042666 0.000031819 5 6 -0.000051128 0.000009097 -0.000013547 6 1 0.000008848 0.000001442 0.000011442 7 1 -0.000003722 -0.000024647 -0.000017727 8 1 0.000004795 0.000016042 0.000012892 9 6 -0.000094945 0.000010235 -0.000027706 10 6 0.000116142 -0.000047825 -0.000035962 11 1 0.000027608 0.000007646 0.000009550 12 1 0.000019536 -0.000010009 0.000003176 13 6 -0.000015521 -0.000021533 0.000016938 14 1 -0.000004596 0.000007107 -0.000000282 15 1 -0.000027604 0.000016323 -0.000011251 16 1 0.000012935 0.000007092 0.000018188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116142 RMS 0.000032271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052823 RMS 0.000013098 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 --- -0.01960 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04101 0.05829 0.06360 0.07189 0.07507 Eigenvalues --- 0.08591 0.08758 0.09068 0.09326 0.10862 Eigenvalues --- 0.10883 0.11464 0.13843 0.25468 0.25609 Eigenvalues --- 0.27648 0.28554 0.28626 0.29545 0.30260 Eigenvalues --- 0.32772 0.33918 0.34581 0.34983 0.38938 Eigenvalues --- 0.45135 0.47081 Eigenvalue 1 is -1.96D-02 should be greater than 0.000000 Eigenvector: R13 R4 R14 R9 R16 1 0.36278 -0.36277 0.23113 -0.23098 0.23086 R5 R10 R6 R15 R17 1 -0.23077 -0.13758 -0.13746 0.13739 0.13737 Angle between quadratic step and forces= 51.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021086 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 0.00003 0.00000 0.00006 0.00006 2.65994 R2 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R3 2.05721 -0.00001 0.00000 -0.00007 -0.00007 2.05713 R4 3.71788 0.00001 0.00000 -0.00008 -0.00008 3.71780 R5 4.62006 0.00002 0.00000 0.00057 0.00057 4.62062 R6 4.48513 0.00000 0.00000 0.00019 0.00019 4.48532 R7 2.65984 -0.00002 0.00000 -0.00013 -0.00013 2.65971 R8 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R9 4.62116 -0.00001 0.00000 -0.00046 -0.00046 4.62069 R10 4.48619 -0.00002 0.00000 -0.00078 -0.00078 4.48540 R11 2.05964 -0.00004 0.00000 -0.00009 -0.00009 2.05955 R12 2.05715 0.00000 0.00000 -0.00004 -0.00004 2.05711 R13 3.71824 0.00002 0.00000 0.00042 0.00042 3.71866 R14 4.62169 -0.00001 0.00000 -0.00045 -0.00045 4.62124 R15 4.48517 0.00001 0.00000 0.00056 0.00056 4.48573 R16 4.62073 0.00001 0.00000 0.00044 0.00044 4.62117 R17 4.48554 0.00000 0.00000 0.00010 0.00010 4.48564 R18 2.65979 0.00001 0.00000 0.00013 0.00013 2.65992 R19 2.05954 -0.00001 0.00000 0.00003 0.00003 2.05957 R20 2.05710 0.00000 0.00000 0.00003 0.00003 2.05713 R21 2.65965 0.00005 0.00000 0.00007 0.00007 2.65973 R22 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R23 2.05953 0.00001 0.00000 0.00002 0.00002 2.05955 R24 2.05707 0.00001 0.00000 0.00005 0.00005 2.05711 A1 2.06375 0.00000 0.00000 0.00008 0.00008 2.06383 A2 2.05828 0.00004 0.00000 0.00051 0.00051 2.05879 A3 1.80883 0.00000 0.00000 -0.00001 -0.00001 1.80883 A4 2.25885 0.00000 0.00000 -0.00010 -0.00010 2.25874 A5 1.61039 0.00000 0.00000 0.00010 0.00010 1.61049 A6 1.96356 -0.00003 0.00000 -0.00018 -0.00018 1.96338 A7 1.54498 -0.00001 0.00000 -0.00012 -0.00012 1.54486 A8 1.51530 -0.00001 0.00000 -0.00030 -0.00030 1.51499 A9 1.45255 -0.00002 0.00000 -0.00051 -0.00051 1.45204 A10 2.17222 -0.00002 0.00000 -0.00047 -0.00047 2.17174 A11 0.77028 -0.00001 0.00000 -0.00012 -0.00012 0.77016 A12 2.09350 0.00001 0.00000 0.00006 0.00006 2.09356 A13 2.05317 0.00000 0.00000 -0.00003 -0.00003 2.05314 A14 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A15 2.06396 -0.00001 0.00000 0.00002 0.00002 2.06398 A16 2.05871 0.00002 0.00000 0.00025 0.00025 2.05896 A17 1.80891 -0.00001 0.00000 -0.00026 -0.00026 1.80866 A18 2.25865 0.00000 0.00000 -0.00014 -0.00014 2.25851 A19 1.61064 -0.00001 0.00000 -0.00031 -0.00031 1.61033 A20 1.96352 0.00000 0.00000 -0.00005 -0.00005 1.96347 A21 1.54482 0.00000 0.00000 -0.00012 -0.00012 1.54470 A22 1.51471 0.00001 0.00000 0.00017 0.00017 1.51488 A23 1.45191 -0.00001 0.00000 -0.00010 -0.00010 1.45181 A24 2.17161 -0.00001 0.00000 -0.00020 -0.00020 2.17141 A25 0.77008 0.00000 0.00000 0.00000 0.00000 0.77008 A26 1.80847 0.00001 0.00000 0.00033 0.00033 1.80880 A27 0.77010 -0.00001 0.00000 0.00004 0.00004 0.77014 A28 2.25830 0.00001 0.00000 0.00040 0.00040 2.25870 A29 1.54446 0.00001 0.00000 0.00037 0.00037 1.54482 A30 1.45200 0.00000 0.00000 0.00000 0.00000 1.45200 A31 1.60996 0.00002 0.00000 0.00050 0.00050 1.61046 A32 1.51486 0.00000 0.00000 0.00010 0.00010 1.51496 A33 2.17150 0.00000 0.00000 0.00019 0.00019 2.17169 A34 2.06407 -0.00001 0.00000 -0.00023 -0.00023 2.06385 A35 2.05894 0.00000 0.00000 -0.00010 -0.00010 2.05884 A36 1.96362 0.00000 0.00000 -0.00023 -0.00023 1.96339 A37 2.09388 -0.00004 0.00000 -0.00032 -0.00032 2.09356 A38 2.05299 0.00002 0.00000 0.00012 0.00012 2.05311 A39 2.05315 0.00002 0.00000 0.00002 0.00002 2.05317 A40 1.80850 0.00002 0.00000 0.00019 0.00019 1.80868 A41 0.77018 -0.00001 0.00000 -0.00009 -0.00009 0.77009 A42 2.25843 0.00001 0.00000 0.00012 0.00012 2.25855 A43 1.54530 -0.00002 0.00000 -0.00057 -0.00057 1.54473 A44 1.45165 0.00000 0.00000 0.00020 0.00020 1.45185 A45 1.61027 0.00002 0.00000 0.00008 0.00009 1.61036 A46 1.51528 -0.00001 0.00000 -0.00038 -0.00038 1.51491 A47 2.17138 -0.00001 0.00000 0.00009 0.00009 2.17147 A48 2.06378 0.00001 0.00000 0.00018 0.00018 2.06396 A49 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 A50 1.96351 -0.00001 0.00000 -0.00006 -0.00006 1.96345 D1 3.09970 -0.00001 0.00000 -0.00019 -0.00019 3.09951 D2 0.39519 -0.00001 0.00000 -0.00026 -0.00026 0.39493 D3 -0.72352 0.00000 0.00000 0.00035 0.00035 -0.72317 D4 2.85516 0.00000 0.00000 0.00028 0.00028 2.85544 D5 1.13767 0.00000 0.00000 0.00008 0.00008 1.13775 D6 -1.56683 0.00000 0.00000 0.00001 0.00001 -1.56683 D7 1.11338 0.00001 0.00000 0.00001 0.00001 1.11339 D8 -1.59112 0.00001 0.00000 -0.00006 -0.00006 -1.59118 D9 1.57065 0.00000 0.00000 0.00010 0.00010 1.57075 D10 -1.13385 0.00000 0.00000 0.00003 0.00003 -1.13382 D11 -0.94304 -0.00001 0.00000 0.00018 0.00018 -0.94286 D12 -3.09900 0.00000 0.00000 -0.00015 -0.00015 -3.09915 D13 0.72334 0.00000 0.00000 -0.00047 -0.00047 0.72287 D14 -1.13741 0.00000 0.00000 -0.00023 -0.00023 -1.13765 D15 -1.11288 -0.00001 0.00000 -0.00046 -0.00046 -1.11334 D16 -1.57048 0.00000 0.00000 -0.00013 -0.00013 -1.57061 D17 -0.39449 0.00000 0.00000 -0.00009 -0.00009 -0.39458 D18 -2.85533 0.00000 0.00000 -0.00041 -0.00041 -2.85574 D19 1.56710 0.00000 0.00000 -0.00017 -0.00017 1.56693 D20 1.59163 -0.00001 0.00000 -0.00040 -0.00040 1.59124 D21 1.13403 0.00000 0.00000 -0.00006 -0.00006 1.13397 D22 0.94252 0.00002 0.00000 0.00035 0.00035 0.94288 D23 1.13811 -0.00001 0.00000 -0.00038 -0.00038 1.13773 D24 -1.56690 0.00000 0.00000 0.00005 0.00005 -1.56685 D25 1.11389 0.00000 0.00000 -0.00050 -0.00050 1.11339 D26 -1.59112 0.00001 0.00000 -0.00007 -0.00007 -1.59119 D27 1.57089 0.00000 0.00000 -0.00017 -0.00017 1.57072 D28 -1.13412 0.00001 0.00000 0.00026 0.00026 -1.13386 D29 3.09922 0.00001 0.00000 0.00021 0.00021 3.09943 D30 0.39421 0.00001 0.00000 0.00064 0.00064 0.39485 D31 -0.72241 -0.00002 0.00000 -0.00071 -0.00071 -0.72313 D32 2.85576 -0.00001 0.00000 -0.00028 -0.00028 2.85548 D33 -1.13783 0.00000 0.00000 0.00017 0.00017 -1.13766 D34 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D35 -1.57085 0.00000 0.00000 0.00022 0.00022 -1.57064 D36 -3.09982 0.00001 0.00000 0.00060 0.00060 -3.09923 D37 0.72251 0.00001 0.00000 0.00040 0.00040 0.72291 D38 1.56715 0.00000 0.00000 -0.00024 -0.00024 1.56691 D39 1.59163 0.00000 0.00000 -0.00041 -0.00041 1.59123 D40 1.13412 0.00000 0.00000 -0.00019 -0.00019 1.13393 D41 -0.39485 0.00001 0.00000 0.00019 0.00019 -0.39466 D42 -2.85570 0.00001 0.00000 0.00000 0.00000 -2.85571 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-1.367771D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4448 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3734 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4454 -DE/DX = 0.0 ! ! R10 R(4,9) 2.374 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4457 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3734 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4074 -DE/DX = 0.0001 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9306 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6386 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.4224 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2686 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.5037 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5206 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8201 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.2251 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4589 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.1339 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9485 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.638 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6365 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2562 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9554 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6432 -DE/DX = 0.0 ! ! A18 A(2,5,15) 129.4114 -DE/DX = 0.0 ! ! A19 A(2,5,16) 92.2828 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.5011 -DE/DX = 0.0 ! ! A21 A(7,5,15) 88.5116 -DE/DX = 0.0 ! ! A22 A(7,5,16) 86.7864 -DE/DX = 0.0 ! ! A23 A(8,5,15) 83.1884 -DE/DX = 0.0 ! ! A24 A(8,5,16) 124.424 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1223 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6175 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.1235 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3913 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.4908 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1934 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.244 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7953 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4177 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2626 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9684 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.5071 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9704 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6278 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6367 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6193 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.1282 -DE/DX = 0.0 ! ! A42 A(7,13,10) 129.3988 -DE/DX = 0.0 ! ! A43 A(7,13,15) 88.5394 -DE/DX = 0.0 ! ! A44 A(7,13,16) 83.1737 -DE/DX = 0.0 ! ! A45 A(8,13,10) 92.2619 -DE/DX = 0.0 ! ! A46 A(8,13,15) 86.8194 -DE/DX = 0.0 ! ! A47 A(8,13,16) 124.4108 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2458 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.9663 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5997 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.643 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.4546 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.5887 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.1838 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7729 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 63.7921 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -91.1646 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 89.9918 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -64.9649 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.032 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -177.5594 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 41.4443 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -65.169 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) -63.7631 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -89.9819 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -22.6023 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -163.5986 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) 89.7881 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) 91.194 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) 64.9752 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.0026 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 65.2089 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -89.7768 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 63.8213 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -91.1645 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 90.0053 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -64.9805 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5722 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.5865 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.3911 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6231 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) -65.1927 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) -63.7898 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) -90.0033 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.6069 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 41.3967 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) 89.7909 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) 91.1938 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) 64.9803 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6233 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RB3LYP|6-31G(d)|C6H10|WX610|29-Oct-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Ch air TS Guess 6-31G g||0,1|C,-0.952748,-1.216649,-0.254253|C,-1.431397, 0.002956,0.260194|H,-1.316347,-2.1425,0.191212|H,-0.817258,-1.297623,- 1.331376|C,-0.94776,1.220643,-0.254073|H,-1.823352,0.003702,1.277838|H ,-1.306933,2.148043,0.191834|H,-0.81163,1.301596,-1.331086|C,0.94779,- 1.220692,0.254343|C,1.43112,-0.003035,-0.260213|H,1.306809,-2.148127,- 0.191497|H,0.811336,-1.301549,1.331297|C,0.953095,1.21674,0.254078|H,1 .82293,-0.00407,-1.277925|H,1.316744,2.14236,-0.191762|H,0.817096,1.29 8391,1.331011||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5569828|RMSD =8.685e-010|RMSF=3.227e-005|ZeroPoint=0.142054|Thermal=0.1479747|Dipol 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QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 11:36:06 2012.