Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07636 -1.20781 0.25365 H -1.36247 -2.12922 -0.21856 H -0.89994 -1.27424 1.30982 C -1.4423 0.00015 -0.30649 C -1.07553 1.20829 0.25315 H -1.80383 0.00004 -1.31993 H -1.36118 2.12954 -0.21964 H -0.89974 1.27512 1.3094 C 1.07615 1.20791 -0.25319 H 1.36185 2.12902 0.21984 H 0.90079 1.27491 -1.30951 C 1.44213 -0.00041 0.30657 C 1.07601 -1.20817 -0.25376 H 1.80293 -0.00073 1.32027 H 1.36118 -2.1297 0.21876 H 0.89986 -1.27447 -1.30997 Add virtual bond connecting atoms C9 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3809 estimate D2E/DX2 ! ! R4 R(1,13) 2.2114 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3811 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0742 estimate D2E/DX2 ! ! R8 R(5,8) 1.0729 estimate D2E/DX2 ! ! R9 R(5,9) 2.2105 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0742 estimate D2E/DX2 ! ! R11 R(9,11) 1.0729 estimate D2E/DX2 ! ! R12 R(9,12) 1.3811 estimate D2E/DX2 ! ! R13 R(12,13) 1.3808 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0742 estimate D2E/DX2 ! ! R16 R(13,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0528 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0972 estimate D2E/DX2 ! ! A3 A(2,1,13) 99.1047 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.8059 estimate D2E/DX2 ! ! A5 A(3,1,13) 93.7743 estimate D2E/DX2 ! ! A6 A(4,1,13) 99.4973 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.039 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.0997 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0981 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0848 estimate D2E/DX2 ! ! A11 A(4,5,8) 119.7987 estimate D2E/DX2 ! ! A12 A(4,5,9) 99.5286 estimate D2E/DX2 ! ! A13 A(7,5,8) 115.0547 estimate D2E/DX2 ! ! A14 A(7,5,9) 99.1013 estimate D2E/DX2 ! ! A15 A(8,5,9) 93.786 estimate D2E/DX2 ! ! A16 A(5,9,10) 99.0838 estimate D2E/DX2 ! ! A17 A(5,9,11) 93.8081 estimate D2E/DX2 ! ! A18 A(5,9,12) 99.5122 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.0558 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0856 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.8026 estimate D2E/DX2 ! ! A22 A(9,12,13) 122.041 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.0973 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0956 estimate D2E/DX2 ! ! A25 A(1,13,12) 99.4867 estimate D2E/DX2 ! ! A26 A(1,13,15) 99.0677 estimate D2E/DX2 ! ! A27 A(1,13,16) 93.7904 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.0977 estimate D2E/DX2 ! ! A29 A(12,13,16) 119.8073 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.0652 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.797 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -14.2173 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 27.5545 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -167.8658 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -72.3932 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 92.1865 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8395 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.3725 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.7649 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.0336 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.7544 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.8918 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 55.0376 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8256 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.037 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 178.7993 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -27.5955 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 72.3833 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 14.2194 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 167.8246 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -92.1966 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.7708 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.0953 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9831 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.4322 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.7017 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.7801 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.6986 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.8325 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.0891 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 72.4084 estimate D2E/DX2 ! ! D32 D(5,9,12,14) -92.1584 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 178.7928 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 14.2261 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -27.5875 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 167.8457 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -72.4213 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -178.7737 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 27.5395 estimate D2E/DX2 ! ! D40 D(14,12,13,1) 92.1457 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -14.2067 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -167.8936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076363 -1.207812 0.253649 2 1 0 -1.362472 -2.129224 -0.218557 3 1 0 -0.899944 -1.274236 1.309818 4 6 0 -1.442305 0.000147 -0.306488 5 6 0 -1.075533 1.208290 0.253147 6 1 0 -1.803830 0.000038 -1.319927 7 1 0 -1.361183 2.129539 -0.219645 8 1 0 -0.899739 1.275121 1.309398 9 6 0 1.076155 1.207913 -0.253192 10 1 0 1.361849 2.129016 0.219835 11 1 0 0.900793 1.274912 -1.309505 12 6 0 1.442131 -0.000409 0.306569 13 6 0 1.076006 -1.208172 -0.253765 14 1 0 1.802932 -0.000734 1.320272 15 1 0 1.361176 -2.129696 0.218757 16 1 0 0.899864 -1.274473 -1.309974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.072860 1.811317 0.000000 4 C 1.380881 2.132680 2.128533 0.000000 5 C 2.416103 3.382875 2.703761 1.381059 0.000000 6 H 2.112878 2.437533 3.058814 1.075992 2.113019 7 H 3.382757 4.258763 3.760011 2.132706 1.074163 8 H 2.703842 3.760098 2.549358 2.128620 1.072864 9 C 3.275049 4.133350 3.536811 2.793596 2.210462 10 H 4.132850 5.074123 4.229172 3.559829 2.605701 11 H 3.537869 4.230919 4.074514 2.849768 2.520354 12 C 2.793463 3.559974 2.848589 2.948866 2.793285 13 C 2.211371 2.606867 2.520622 2.793690 3.274961 14 H 3.299251 4.113180 2.987884 3.630139 3.299402 15 H 2.606278 2.758533 2.652336 3.559721 4.132903 16 H 2.520880 2.653292 3.178462 2.849104 3.536899 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.058850 1.811334 0.000000 9 C 3.300181 2.605981 2.519993 0.000000 10 H 4.113993 2.758269 2.651616 1.074154 0.000000 11 H 2.990050 2.652304 3.178140 1.072865 1.811339 12 C 3.630668 3.559796 2.849036 1.381055 2.132703 13 C 3.299989 4.132961 3.537484 2.416085 3.382725 14 H 4.469830 4.113517 2.988705 2.113012 2.437489 15 H 4.113463 5.073905 4.230132 3.382840 4.258713 16 H 2.989053 4.229473 4.074324 2.703721 3.759984 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.703885 1.380837 0.000000 14 H 3.058897 1.075998 2.112798 0.000000 15 H 3.760172 2.132634 1.074154 2.437409 0.000000 16 H 2.549385 2.128498 1.072847 3.058780 1.811418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076363 -1.207812 0.253649 2 1 0 -1.362472 -2.129224 -0.218557 3 1 0 -0.899944 -1.274236 1.309818 4 6 0 -1.442305 0.000147 -0.306488 5 6 0 -1.075533 1.208290 0.253147 6 1 0 -1.803830 0.000038 -1.319927 7 1 0 -1.361183 2.129539 -0.219645 8 1 0 -0.899739 1.275121 1.309398 9 6 0 1.076155 1.207913 -0.253192 10 1 0 1.361849 2.129016 0.219835 11 1 0 0.900793 1.274912 -1.309505 12 6 0 1.442131 -0.000409 0.306569 13 6 0 1.076006 -1.208172 -0.253765 14 1 0 1.802932 -0.000734 1.320272 15 1 0 1.361176 -2.129696 0.218757 16 1 0 0.899864 -1.274473 -1.309974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601967 3.6423848 2.3216219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4803448187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614708675 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0022 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16988 -11.16961 -11.16937 -11.15307 Alpha occ. eigenvalues -- -11.15305 -1.08902 -1.03985 -0.93929 -0.87984 Alpha occ. eigenvalues -- -0.75781 -0.74722 -0.65306 -0.63723 -0.60317 Alpha occ. eigenvalues -- -0.57919 -0.52965 -0.51292 -0.50403 -0.49583 Alpha occ. eigenvalues -- -0.47952 -0.30393 -0.29863 Alpha virt. eigenvalues -- 0.15549 0.17027 0.28190 0.28800 0.31340 Alpha virt. eigenvalues -- 0.31858 0.32708 0.32975 0.37690 0.38183 Alpha virt. eigenvalues -- 0.38744 0.38757 0.41740 0.53994 0.53997 Alpha virt. eigenvalues -- 0.58287 0.58690 0.87470 0.88091 0.88536 Alpha virt. eigenvalues -- 0.93190 0.98256 0.99761 1.06103 1.07130 Alpha virt. eigenvalues -- 1.07230 1.08276 1.11496 1.13294 1.18164 Alpha virt. eigenvalues -- 1.24160 1.30053 1.30365 1.31630 1.33921 Alpha virt. eigenvalues -- 1.34757 1.38097 1.40378 1.41030 1.43290 Alpha virt. eigenvalues -- 1.46206 1.51203 1.60733 1.64618 1.65791 Alpha virt. eigenvalues -- 1.75706 1.85905 1.97098 2.22990 2.26031 Alpha virt. eigenvalues -- 2.65578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300856 0.389810 0.397117 0.441602 -0.105694 -0.040815 2 H 0.389810 0.470854 -0.023603 -0.046169 0.003047 -0.002125 3 H 0.397117 -0.023603 0.469517 -0.051765 0.000587 0.002191 4 C 0.441602 -0.046169 -0.051765 5.271248 0.441156 0.405779 5 C -0.105694 0.003047 0.000587 0.441156 5.300994 -0.040808 6 H -0.040815 -0.002125 0.002191 0.405779 -0.040808 0.463944 7 H 0.003048 -0.000058 -0.000015 -0.046171 0.389802 -0.002125 8 H 0.000589 -0.000015 0.001813 -0.051754 0.397100 0.002190 9 C -0.016713 0.000120 0.000313 -0.035322 0.096632 0.000130 10 H 0.000120 0.000000 -0.000005 0.000489 -0.006398 -0.000007 11 H 0.000313 -0.000005 0.000002 -0.003601 -0.011413 0.000258 12 C -0.035311 0.000487 -0.003616 -0.037712 -0.035362 0.000026 13 C 0.096091 -0.006348 -0.011397 -0.035285 -0.016717 0.000126 14 H 0.000126 -0.000007 0.000260 0.000026 0.000130 0.000003 15 H -0.006364 -0.000039 -0.000231 0.000487 0.000120 -0.000007 16 H -0.011378 -0.000230 0.000502 -0.003608 0.000313 0.000259 7 8 9 10 11 12 1 C 0.003048 0.000589 -0.016713 0.000120 0.000313 -0.035311 2 H -0.000058 -0.000015 0.000120 0.000000 -0.000005 0.000487 3 H -0.000015 0.001813 0.000313 -0.000005 0.000002 -0.003616 4 C -0.046171 -0.051754 -0.035322 0.000489 -0.003601 -0.037712 5 C 0.389802 0.397100 0.096632 -0.006398 -0.011413 -0.035362 6 H -0.002125 0.002190 0.000130 -0.000007 0.000258 0.000026 7 H 0.470884 -0.023595 -0.006388 -0.000039 -0.000231 0.000489 8 H -0.023595 0.469525 -0.011434 -0.000232 0.000504 -0.003612 9 C -0.006388 -0.011434 5.300959 0.389800 0.397090 0.441162 10 H -0.000039 -0.000232 0.389800 0.470875 -0.023591 -0.046175 11 H -0.000231 0.000504 0.397090 -0.023591 0.469487 -0.051744 12 C 0.000489 -0.003612 0.441162 -0.046175 -0.051744 5.271319 13 C 0.000120 0.000313 -0.105701 0.003048 0.000588 0.441594 14 H -0.000007 0.000259 -0.040808 -0.002125 0.002190 0.405782 15 H 0.000000 -0.000005 0.003047 -0.000058 -0.000015 -0.046179 16 H -0.000005 0.000002 0.000587 -0.000015 0.001813 -0.051764 13 14 15 16 1 C 0.096091 0.000126 -0.006364 -0.011378 2 H -0.006348 -0.000007 -0.000039 -0.000230 3 H -0.011397 0.000260 -0.000231 0.000502 4 C -0.035285 0.000026 0.000487 -0.003608 5 C -0.016717 0.000130 0.000120 0.000313 6 H 0.000126 0.000003 -0.000007 0.000259 7 H 0.000120 -0.000007 0.000000 -0.000005 8 H 0.000313 0.000259 -0.000005 0.000002 9 C -0.105701 -0.040808 0.003047 0.000587 10 H 0.003048 -0.002125 -0.000058 -0.000015 11 H 0.000588 0.002190 -0.000015 0.001813 12 C 0.441594 0.405782 -0.046179 -0.051764 13 C 5.300853 -0.040826 0.389816 0.397118 14 H -0.040826 0.463956 -0.002124 0.002191 15 H 0.389816 -0.002124 0.470818 -0.023584 16 H 0.397118 0.002191 -0.023584 0.469452 Mulliken charges: 1 1 C -0.413397 2 H 0.214281 3 H 0.218329 4 C -0.249400 5 C -0.413488 6 H 0.210981 7 H 0.214291 8 H 0.218351 9 C -0.413474 10 H 0.214312 11 H 0.218355 12 C -0.249384 13 C -0.413394 14 H 0.210972 15 H 0.214319 16 H 0.218345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019214 4 C -0.038420 5 C 0.019154 9 C 0.019193 12 C -0.038412 13 C 0.019271 Electronic spatial extent (au): = 596.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9538 YY= -35.6206 ZZ= -36.5928 XY= 0.0022 XZ= 1.8972 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2314 YY= 3.1018 ZZ= 2.1296 XY= 0.0022 XZ= 1.8972 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -0.0072 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.0002 XXZ= -0.0054 XZZ= 0.0025 YZZ= 0.0012 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3348 YYYY= -307.7045 ZZZZ= -87.1310 XXXY= 0.0163 XXXZ= 13.5786 YYYX= 0.0065 YYYZ= -0.0049 ZZZX= 2.5891 ZZZY= -0.0014 XXYY= -116.7236 XXZZ= -79.0899 YYZZ= -68.7603 XXYZ= -0.0019 YYXZ= 4.1337 ZZXY= 0.0006 N-N= 2.274803448187D+02 E-N=-9.932288488589D+02 KE= 2.311101466440D+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 0.011363581 0.000031997 -0.002709175 2 1 0.000013299 0.000011204 -0.000024007 3 1 0.000021900 -0.000000331 -0.000013013 4 6 0.000032966 -0.000062426 0.000012636 5 6 0.011586822 0.000021278 -0.002716651 6 1 -0.000007334 0.000000866 0.000002763 7 1 -0.000010052 -0.000001009 -0.000004303 8 1 -0.000003826 0.000005404 -0.000006292 9 6 -0.011605138 0.000019938 0.002728371 10 1 0.000020757 0.000002438 0.000002839 11 1 -0.000002604 -0.000000291 0.000006813 12 6 -0.000010047 -0.000041627 -0.000005955 13 6 -0.011417431 0.000014763 0.002726833 14 1 0.000020016 0.000007470 -0.000009504 15 1 0.000016578 0.000003167 0.000002825 16 1 -0.000019485 -0.000012841 0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011605138 RMS 0.003409651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011881011 RMS 0.001781704 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071909 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075165 -1.207774 0.253362 2 1 0 -1.360995 -2.129228 -0.218933 3 1 0 -0.898698 -1.274217 1.309522 4 6 0 -1.441674 0.000116 -0.306575 5 6 0 -1.075420 1.208329 0.253227 6 1 0 -1.803245 -0.000040 -1.319998 7 1 0 -1.361392 2.129535 -0.219452 8 1 0 -0.899580 1.275141 1.309472 9 6 0 1.076042 1.207951 -0.253271 10 1 0 1.362059 2.129013 0.219642 11 1 0 0.900634 1.274931 -1.309578 12 6 0 1.441501 -0.000440 0.306656 13 6 0 1.074809 -1.208133 -0.253477 14 1 0 1.802347 -0.000812 1.320343 15 1 0 1.359699 -2.129700 0.219132 16 1 0 0.898619 -1.274453 -1.309678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.072860 1.811335 0.000000 4 C 1.380890 2.132673 2.128501 0.000000 5 C 2.416103 3.382864 2.703706 1.381050 0.000000 6 H 2.112862 2.437493 3.058775 1.075992 2.113036 7 H 3.382767 4.258763 3.759970 2.132713 1.074163 8 H 2.703898 3.760139 2.549358 2.128653 1.072864 9 C 3.274157 4.132444 3.535970 2.792956 2.210278 10 H 4.132232 5.073459 4.228573 3.559498 2.605780 11 H 3.537004 4.229985 4.073750 2.849137 2.520235 12 C 2.791793 3.558366 2.846890 2.947669 2.792646 13 C 2.208908 2.604371 2.518346 2.792019 3.274068 14 H 3.297769 4.111722 2.986188 3.629123 3.298833 15 H 2.603782 2.755735 2.649747 3.558114 4.131997 16 H 2.518604 2.650702 3.176564 2.847405 3.536058 6 7 8 9 10 6 H 0.000000 7 H 2.437525 0.000000 8 H 3.058890 1.811316 0.000000 9 C 3.299613 2.606059 2.519874 0.000000 10 H 4.113697 2.758620 2.651761 1.074154 0.000000 11 H 2.989418 2.652449 3.178080 1.072865 1.811321 12 C 3.629653 3.559465 2.848405 1.381046 2.132710 13 C 3.298507 4.132343 3.536619 2.416085 3.382735 14 H 4.468970 4.113221 2.988074 2.113028 2.437529 15 H 4.112005 5.073241 4.229199 3.382830 4.258713 16 H 2.987357 4.228874 4.073560 2.703665 3.759943 11 12 13 14 15 11 H 0.000000 12 C 2.128691 0.000000 13 C 2.703941 1.380846 0.000000 14 H 3.058937 1.075998 2.112782 0.000000 15 H 3.760214 2.132627 1.074154 2.437368 0.000000 16 H 2.549385 2.128465 1.072847 3.058741 1.811436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075167 -1.207783 0.253362 2 1 0 -1.360998 -2.129236 -0.218933 3 1 0 -0.898700 -1.274226 1.309522 4 6 0 -1.441674 0.000108 -0.306575 5 6 0 -1.075419 1.208320 0.253227 6 1 0 -1.803245 -0.000048 -1.319998 7 1 0 -1.361389 2.129527 -0.219452 8 1 0 -0.899579 1.275132 1.309472 9 6 0 1.076044 1.207940 -0.253271 10 1 0 1.362061 2.129001 0.219642 11 1 0 0.900636 1.274920 -1.309578 12 6 0 1.441501 -0.000452 0.306656 13 6 0 1.074807 -1.208145 -0.253477 14 1 0 1.802347 -0.000825 1.320343 15 1 0 1.359696 -2.129711 0.219132 16 1 0 0.898617 -1.274464 -1.309678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602608 3.6457861 2.3229865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5195261336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614767267 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.011552409 -0.000094949 -0.002648122 2 1 -0.000028602 0.000009959 -0.000004741 3 1 -0.000059831 -0.000012150 0.000005005 4 6 -0.000097415 0.000213372 0.000018633 5 6 0.011390046 -0.000118332 -0.002758491 6 1 -0.000004597 0.000008832 0.000001131 7 1 0.000005807 -0.000000979 -0.000016547 8 1 0.000010647 0.000001320 -0.000012271 9 6 -0.011408431 -0.000119802 0.002770286 10 1 0.000004878 0.000002473 0.000015075 11 1 -0.000017078 -0.000004388 0.000012779 12 6 0.000120502 0.000234195 -0.000011939 13 6 -0.011606369 -0.000112182 0.002665680 14 1 0.000017277 0.000015441 -0.000007872 15 1 0.000058591 0.000001891 -0.000016443 16 1 0.000062165 -0.000024702 -0.000012162 ------------------------------------------------------------------- Cartesian Forces: Max 0.011606369 RMS 0.003408456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011722155 RMS 0.001764442 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071908 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076250 -1.207851 0.253729 2 1 0 -1.362681 -2.129220 -0.218365 3 1 0 -0.899785 -1.274256 1.309891 4 6 0 -1.441674 0.000177 -0.306575 5 6 0 -1.074335 1.208252 0.252860 6 1 0 -1.803245 0.000117 -1.319998 7 1 0 -1.359705 2.129542 -0.220020 8 1 0 -0.898494 1.275101 1.309102 9 6 0 1.074957 1.207875 -0.252905 10 1 0 1.360372 2.129020 0.220210 11 1 0 0.899548 1.274892 -1.309209 12 6 0 1.441501 -0.000378 0.306656 13 6 0 1.075893 -1.208210 -0.253844 14 1 0 1.802347 -0.000656 1.320343 15 1 0 1.361385 -2.129693 0.218564 16 1 0 0.899705 -1.274492 -1.310048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.072860 1.811299 0.000000 4 C 1.380872 2.132687 2.128565 0.000000 5 C 2.416103 3.382886 2.703817 1.381068 0.000000 6 H 2.112895 2.437574 3.058854 1.075992 2.113003 7 H 3.382746 4.258763 3.760052 2.132699 1.074163 8 H 2.703786 3.760057 2.549358 2.128588 1.072864 9 C 3.274156 4.132732 3.535945 2.791926 2.207999 10 H 4.131943 5.073458 4.228238 3.558221 2.603206 11 H 3.537028 4.230320 4.073750 2.848069 2.518078 12 C 2.792823 3.559642 2.847958 2.947669 2.791615 13 C 2.211188 2.606946 2.520503 2.793050 3.274068 14 H 3.298682 4.112883 2.987253 3.629123 3.297920 15 H 2.606356 2.758885 2.652481 3.559390 4.132286 16 H 2.520761 2.653437 3.178403 2.848473 3.536034 6 7 8 9 10 6 H 0.000000 7 H 2.437443 0.000000 8 H 3.058811 1.811352 0.000000 9 C 3.298699 2.603485 2.517716 0.000000 10 H 4.112534 2.755472 2.649026 1.074154 0.000000 11 H 2.988354 2.649714 3.176241 1.072865 1.811357 12 C 3.629653 3.558189 2.847336 1.381064 2.132696 13 C 3.299420 4.132054 3.536643 2.416085 3.382714 14 H 4.468970 4.112059 2.987009 2.112995 2.437448 15 H 4.113167 5.073240 4.229533 3.382851 4.258713 16 H 2.988422 4.228539 4.073560 2.703777 3.760026 11 12 13 14 15 11 H 0.000000 12 C 2.128626 0.000000 13 C 2.703829 1.380828 0.000000 14 H 3.058858 1.075998 2.112815 0.000000 15 H 3.760131 2.132641 1.074154 2.437450 0.000000 16 H 2.549385 2.128530 1.072847 3.058819 1.811400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076251 -1.207839 0.253729 2 1 0 -1.362684 -2.129209 -0.218365 3 1 0 -0.899786 -1.274245 1.309891 4 6 0 -1.441674 0.000189 -0.306575 5 6 0 -1.074334 1.208263 0.252860 6 1 0 -1.803245 0.000129 -1.319998 7 1 0 -1.359703 2.129553 -0.220020 8 1 0 -0.898493 1.275112 1.309102 9 6 0 1.074959 1.207883 -0.252905 10 1 0 1.360375 2.129028 0.220210 11 1 0 0.899549 1.274901 -1.309209 12 6 0 1.441501 -0.000370 0.306656 13 6 0 1.075892 -1.208201 -0.253844 14 1 0 1.802347 -0.000648 1.320343 15 1 0 1.361382 -2.129684 0.218564 16 1 0 0.899704 -1.274483 -1.310048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602613 3.6457854 2.3229867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5195351595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614767897 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0022 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 0.011166722 0.000171847 -0.002751046 2 1 0.000029145 0.000011147 -0.000036263 3 1 0.000036383 0.000003706 -0.000019000 4 6 -0.000097506 -0.000338420 0.000018716 5 6 0.011776278 0.000148291 -0.002655583 6 1 -0.000004643 -0.000007100 0.000001155 7 1 -0.000052132 0.000000273 0.000015008 8 1 -0.000085709 0.000017279 0.000011759 9 6 -0.011794551 0.000147046 0.002667207 10 1 0.000062890 0.000003708 -0.000016468 11 1 0.000079199 0.000011554 -0.000011192 12 6 0.000120394 -0.000317752 -0.000012053 13 6 -0.011220515 0.000154576 0.002768792 14 1 0.000017303 -0.000000499 -0.000007894 15 1 0.000000697 0.000003122 0.000015067 16 1 -0.000033954 -0.000008779 0.000011796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011794551 RMS 0.003410013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011807420 RMS 0.001764823 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04958 0.00789 0.01515 0.01782 0.02381 Eigenvalues --- 0.02416 0.03572 0.04682 0.06018 0.06101 Eigenvalues --- 0.06178 0.06352 0.06719 0.07152 0.07308 Eigenvalues --- 0.07929 0.07993 0.07998 0.08276 0.08338 Eigenvalues --- 0.08945 0.09363 0.11152 0.13903 0.15193 Eigenvalues --- 0.15490 0.16907 0.22054 0.36482 0.36483 Eigenvalues --- 0.36708 0.36709 0.36710 0.36710 0.36870 Eigenvalues --- 0.36871 0.36871 0.36873 0.44617 0.48195 Eigenvalues --- 0.48927 0.48944 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62336 0.61021 -0.11316 -0.11315 0.11141 A18 R3 R13 R12 R5 1 0.11140 -0.08937 -0.08937 0.08909 0.08908 RFO step: Lambda0=1.404037689D-06 Lambda=-7.58186559D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.03308107 RMS(Int)= 0.00129123 Iteration 2 RMS(Cart)= 0.00173312 RMS(Int)= 0.00017738 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00000 0.00000 0.00056 0.00056 2.03044 R2 2.02741 -0.00001 0.00000 0.00011 0.00011 2.02752 R3 2.60949 -0.00005 0.00000 0.00197 0.00197 2.61146 R4 4.17889 -0.01176 0.00000 -0.21141 -0.21141 3.96748 R5 2.60982 0.00003 0.00000 0.00303 0.00303 2.61285 R6 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R7 2.02987 0.00000 0.00000 0.00058 0.00058 2.03046 R8 2.02742 -0.00001 0.00000 0.00016 0.00016 2.02758 R9 4.17717 -0.01188 0.00000 -0.20361 -0.20361 3.97355 R10 2.02986 0.00001 0.00000 0.00059 0.00059 2.03045 R11 2.02742 -0.00001 0.00000 0.00016 0.00016 2.02758 R12 2.60982 0.00002 0.00000 0.00302 0.00302 2.61283 R13 2.60940 -0.00002 0.00000 0.00201 0.00201 2.61141 R14 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R15 2.02986 0.00000 0.00000 0.00057 0.00057 2.03043 R16 2.02739 0.00000 0.00000 0.00012 0.00012 2.02751 A1 2.00805 0.00001 0.00000 -0.00596 -0.00623 2.00182 A2 2.09609 0.00000 0.00000 -0.00735 -0.00758 2.08851 A3 1.72970 0.00000 0.00000 0.00742 0.00736 1.73707 A4 2.09101 0.00000 0.00000 -0.00535 -0.00590 2.08511 A5 1.63667 -0.00002 0.00000 0.01534 0.01535 1.65202 A6 1.73656 0.00000 0.00000 0.01928 0.01949 1.75604 A7 2.12998 0.00001 0.00000 -0.01440 -0.01494 2.11505 A8 2.06123 0.00000 0.00000 0.00275 0.00269 2.06391 A9 2.06120 -0.00001 0.00000 0.00288 0.00282 2.06402 A10 2.09587 0.00000 0.00000 -0.00702 -0.00725 2.08862 A11 2.09088 0.00000 0.00000 -0.00585 -0.00638 2.08450 A12 1.73710 0.00000 0.00000 0.01784 0.01804 1.75514 A13 2.00808 0.00000 0.00000 -0.00620 -0.00649 2.00159 A14 1.72964 0.00000 0.00000 0.00853 0.00848 1.73812 A15 1.63688 0.00000 0.00000 0.01653 0.01655 1.65343 A16 1.72934 0.00001 0.00000 0.00862 0.00857 1.73791 A17 1.63726 -0.00001 0.00000 0.01640 0.01642 1.65368 A18 1.73682 0.00002 0.00000 0.01796 0.01815 1.75497 A19 2.00810 0.00000 0.00000 -0.00619 -0.00648 2.00162 A20 2.09589 -0.00001 0.00000 -0.00701 -0.00724 2.08864 A21 2.09095 0.00000 0.00000 -0.00589 -0.00643 2.08452 A22 2.13002 0.00000 0.00000 -0.01442 -0.01496 2.11506 A23 2.06119 -0.00001 0.00000 0.00287 0.00281 2.06399 A24 2.06116 0.00001 0.00000 0.00279 0.00272 2.06388 A25 1.73637 0.00000 0.00000 0.01933 0.01954 1.75591 A26 1.72906 0.00003 0.00000 0.00766 0.00760 1.73666 A27 1.63695 -0.00003 0.00000 0.01527 0.01528 1.65223 A28 2.09610 0.00000 0.00000 -0.00733 -0.00757 2.08853 A29 2.09103 0.00001 0.00000 -0.00536 -0.00591 2.08513 A30 2.00827 0.00000 0.00000 -0.00605 -0.00631 2.00195 D1 -3.12060 0.00001 0.00000 0.01115 0.01113 -3.10946 D2 -0.24814 0.00002 0.00000 -0.02587 -0.02579 -0.27393 D3 0.48092 -0.00001 0.00000 0.05865 0.05851 0.53943 D4 -2.92981 -0.00001 0.00000 0.02163 0.02158 -2.90823 D5 -1.26350 0.00001 0.00000 0.03015 0.03006 -1.23344 D6 1.60896 0.00001 0.00000 -0.00686 -0.00687 1.60209 D7 3.10388 -0.00001 0.00000 0.00432 0.00429 3.10817 D8 -1.03625 -0.00001 0.00000 0.00463 0.00469 -1.03156 D9 0.99073 -0.00001 0.00000 0.00282 0.00277 0.99351 D10 -1.15250 -0.00001 0.00000 0.00258 0.00245 -1.15005 D11 0.99055 0.00000 0.00000 0.00289 0.00285 0.99340 D12 3.01753 -0.00001 0.00000 0.00108 0.00094 3.01847 D13 0.96059 -0.00001 0.00000 0.00409 0.00398 0.96456 D14 3.10364 0.00000 0.00000 0.00440 0.00438 3.10802 D15 -1.15256 -0.00001 0.00000 0.00259 0.00246 -1.15010 D16 3.12064 0.00001 0.00000 -0.01183 -0.01182 3.10882 D17 -0.48163 0.00000 0.00000 -0.06023 -0.06009 -0.54172 D18 1.26333 0.00001 0.00000 -0.03135 -0.03126 1.23207 D19 0.24817 0.00000 0.00000 0.02520 0.02513 0.27330 D20 2.92909 0.00000 0.00000 -0.02320 -0.02314 2.90595 D21 -1.60913 0.00000 0.00000 0.00568 0.00569 -1.60344 D22 -3.10268 0.00000 0.00000 -0.00319 -0.00314 -3.10583 D23 1.15358 0.00000 0.00000 -0.00162 -0.00149 1.15209 D24 -0.95964 0.00000 0.00000 -0.00264 -0.00251 -0.96214 D25 1.03729 0.00000 0.00000 -0.00368 -0.00372 1.03357 D26 -0.98963 0.00000 0.00000 -0.00211 -0.00207 -0.99170 D27 -3.10285 0.00001 0.00000 -0.00313 -0.00308 -3.10593 D28 -0.98958 0.00000 0.00000 -0.00211 -0.00207 -0.99165 D29 -3.01650 0.00000 0.00000 -0.00054 -0.00042 -3.01692 D30 1.15347 0.00001 0.00000 -0.00156 -0.00144 1.15204 D31 1.26376 -0.00001 0.00000 -0.03149 -0.03140 1.23237 D32 -1.60847 -0.00001 0.00000 0.00550 0.00551 -1.60295 D33 3.12052 0.00002 0.00000 -0.01178 -0.01177 3.10875 D34 0.24829 0.00001 0.00000 0.02521 0.02514 0.27343 D35 -0.48149 0.00000 0.00000 -0.06028 -0.06014 -0.54163 D36 2.92946 -0.00001 0.00000 -0.02328 -0.02323 2.90623 D37 -1.26399 0.00003 0.00000 0.03033 0.03023 -1.23376 D38 -3.12019 0.00000 0.00000 0.01099 0.01098 -3.10921 D39 0.48065 -0.00001 0.00000 0.05876 0.05862 0.53928 D40 1.60825 0.00003 0.00000 -0.00666 -0.00667 1.60158 D41 -0.24795 0.00000 0.00000 -0.02599 -0.02592 -0.27387 D42 -2.93030 0.00000 0.00000 0.02178 0.02173 -2.90857 Item Value Threshold Converged? Maximum Force 0.011881 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.103684 0.001800 NO RMS Displacement 0.034620 0.001200 NO Predicted change in Energy=-3.735661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021558 -1.203699 0.242492 2 1 0 -1.315486 -2.125454 -0.224889 3 1 0 -0.859672 -1.269549 1.301081 4 6 0 -1.414520 -0.000243 -0.311574 5 6 0 -1.022823 1.204646 0.242110 6 1 0 -1.781147 -0.000809 -1.323258 7 1 0 -1.317320 2.125838 -0.226039 8 1 0 -0.863227 1.271205 1.301032 9 6 0 1.023377 1.204255 -0.242108 10 1 0 1.318028 2.125316 0.226193 11 1 0 0.864075 1.270919 -1.301069 12 6 0 1.414392 -0.000810 0.311657 13 6 0 1.021139 -1.204070 -0.242569 14 1 0 1.780506 -0.001564 1.323531 15 1 0 1.314330 -2.125959 0.224992 16 1 0 0.859444 -1.269802 -1.301188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.072918 1.808018 0.000000 4 C 1.381924 2.129283 2.125947 0.000000 5 C 2.408345 3.375397 2.696234 1.382660 0.000000 6 H 2.115536 2.436672 3.057119 1.076067 2.116259 7 H 3.375325 4.251294 3.751026 2.130020 1.074471 8 H 2.696428 3.751036 2.540757 2.126264 1.072947 9 C 3.196066 4.069096 3.470880 2.720108 2.102714 10 H 4.068940 5.020749 4.174071 3.503429 2.515447 11 H 3.473029 4.176602 4.024483 2.790511 2.438479 12 C 2.717643 3.500605 2.785683 2.896751 2.719923 13 C 2.099499 2.511788 2.434049 2.717793 3.196030 14 H 3.235017 4.061241 2.928963 3.589117 3.237756 15 H 2.511423 2.668019 2.572487 3.500456 4.068846 16 H 2.434233 2.573107 3.118841 2.786043 3.470965 6 7 8 9 10 6 H 0.000000 7 H 2.437551 0.000000 8 H 3.057367 1.807912 0.000000 9 C 3.238274 2.515639 2.438244 0.000000 10 H 4.065230 2.673869 2.577335 1.074467 0.000000 11 H 2.935130 2.577802 3.123219 1.072949 1.807926 12 C 3.589487 3.503427 2.790060 1.382653 2.130023 13 C 3.235511 4.069023 3.472826 2.408325 3.375306 14 H 4.437438 4.064915 2.934241 2.116239 2.437551 15 H 4.061443 5.020636 4.176163 3.375375 4.251276 16 H 2.929770 4.174281 4.024408 2.696198 3.751003 11 12 13 14 15 11 H 0.000000 12 C 2.126271 0.000000 13 C 2.696416 1.381901 0.000000 14 H 3.057381 1.076070 2.115497 0.000000 15 H 3.751049 2.129268 1.074455 2.436629 0.000000 16 H 2.540725 2.125931 1.072912 3.057112 1.808079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017856 -1.203758 0.257332 2 1 0 -1.318512 -2.125530 -0.205716 3 1 0 -0.840577 -1.269593 1.313453 4 6 0 -1.418896 -0.000324 -0.290963 5 6 0 -1.019238 1.204587 0.256953 6 1 0 -1.800208 -0.000914 -1.297205 7 1 0 -1.320559 2.125763 -0.206866 8 1 0 -0.844250 1.271161 1.313439 9 6 0 1.019699 1.204287 -0.256994 10 1 0 1.321092 2.125365 0.206964 11 1 0 0.844999 1.270936 -1.313524 12 6 0 1.418788 -0.000756 0.291029 13 6 0 1.017565 -1.204038 -0.257407 14 1 0 1.799589 -0.001486 1.297467 15 1 0 1.317573 -2.125910 0.205843 16 1 0 0.840484 -1.269785 -1.313561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930998 3.8800069 2.4196409 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3578769907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000003 -0.006515 -0.000022 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618310079 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0017 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 0.007224295 -0.001895367 -0.001019971 2 1 -0.000514686 -0.000421911 0.000260789 3 1 -0.001098977 -0.000282756 0.000458149 4 6 -0.003032706 0.000741465 -0.000680059 5 6 0.006932252 0.001169719 -0.001384358 6 1 0.000125350 0.000024033 0.000094641 7 1 -0.000451712 0.000393411 0.000199269 8 1 -0.000859992 0.000276629 0.000403127 9 6 -0.006944722 0.001172287 0.001388281 10 1 0.000459817 0.000394026 -0.000201706 11 1 0.000854076 0.000275227 -0.000401554 12 6 0.003047586 0.000749029 0.000684794 13 6 -0.007258800 -0.001905245 0.001032101 14 1 -0.000115312 0.000025436 -0.000099391 15 1 0.000535353 -0.000426253 -0.000273473 16 1 0.001098177 -0.000289730 -0.000460640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007258800 RMS 0.002256755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004380081 RMS 0.000885222 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04942 0.00815 0.01442 0.01844 0.02391 Eigenvalues --- 0.02438 0.03567 0.04621 0.06029 0.06145 Eigenvalues --- 0.06276 0.06300 0.06873 0.07185 0.07290 Eigenvalues --- 0.07854 0.07999 0.08008 0.08405 0.08415 Eigenvalues --- 0.09072 0.09367 0.11304 0.14142 0.14997 Eigenvalues --- 0.15333 0.16919 0.22065 0.36482 0.36483 Eigenvalues --- 0.36709 0.36709 0.36710 0.36713 0.36870 Eigenvalues --- 0.36871 0.36872 0.36874 0.44479 0.48048 Eigenvalues --- 0.48928 0.49064 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.62212 -0.61284 0.11304 0.11303 -0.11075 A18 R3 R13 R12 R5 1 -0.11074 0.08969 0.08969 -0.08901 -0.08900 RFO step: Lambda0=4.300473810D-09 Lambda=-2.05014087D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02315736 RMS(Int)= 0.00044900 Iteration 2 RMS(Cart)= 0.00032591 RMS(Int)= 0.00031908 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00039 0.00000 0.00248 0.00248 2.03292 R2 2.02752 0.00030 0.00000 0.00166 0.00166 2.02918 R3 2.61146 0.00288 0.00000 0.01230 0.01230 2.62376 R4 3.96748 -0.00410 0.00000 -0.16605 -0.16605 3.80143 R5 2.61285 0.00205 0.00000 0.01108 0.01108 2.62393 R6 2.03347 -0.00013 0.00000 -0.00058 -0.00058 2.03290 R7 2.03046 0.00037 0.00000 0.00242 0.00242 2.03287 R8 2.02758 0.00029 0.00000 0.00166 0.00166 2.02923 R9 3.97355 -0.00438 0.00000 -0.16884 -0.16884 3.80471 R10 2.03045 0.00038 0.00000 0.00242 0.00242 2.03287 R11 2.02758 0.00029 0.00000 0.00165 0.00165 2.02923 R12 2.61283 0.00206 0.00000 0.01109 0.01109 2.62393 R13 2.61141 0.00289 0.00000 0.01234 0.01233 2.62375 R14 2.03348 -0.00013 0.00000 -0.00058 -0.00058 2.03290 R15 2.03043 0.00039 0.00000 0.00249 0.00249 2.03292 R16 2.02751 0.00031 0.00000 0.00167 0.00167 2.02918 A1 2.00182 -0.00026 0.00000 -0.01359 -0.01427 1.98755 A2 2.08851 0.00009 0.00000 -0.00710 -0.00759 2.08092 A3 1.73707 0.00026 0.00000 0.01383 0.01379 1.75086 A4 2.08511 -0.00026 0.00000 -0.00992 -0.01092 2.07419 A5 1.65202 0.00068 0.00000 0.02719 0.02727 1.67930 A6 1.75604 -0.00003 0.00000 0.02162 0.02178 1.77782 A7 2.11505 0.00014 0.00000 -0.00991 -0.01074 2.10430 A8 2.06391 -0.00008 0.00000 -0.00106 -0.00116 2.06275 A9 2.06402 -0.00013 0.00000 -0.00158 -0.00168 2.06234 A10 2.08862 0.00001 0.00000 -0.00752 -0.00799 2.08064 A11 2.08450 -0.00017 0.00000 -0.00930 -0.01026 2.07425 A12 1.75514 0.00013 0.00000 0.02202 0.02218 1.77732 A13 2.00159 -0.00022 0.00000 -0.01308 -0.01371 1.98788 A14 1.73812 0.00020 0.00000 0.01309 0.01306 1.75118 A15 1.65343 0.00044 0.00000 0.02585 0.02592 1.67934 A16 1.73791 0.00021 0.00000 0.01325 0.01322 1.75112 A17 1.65368 0.00042 0.00000 0.02564 0.02570 1.67938 A18 1.75497 0.00015 0.00000 0.02217 0.02234 1.77731 A19 2.00162 -0.00021 0.00000 -0.01309 -0.01372 1.98790 A20 2.08864 0.00001 0.00000 -0.00752 -0.00800 2.08065 A21 2.08452 -0.00017 0.00000 -0.00933 -0.01029 2.07424 A22 2.11506 0.00013 0.00000 -0.00993 -0.01076 2.10429 A23 2.06399 -0.00012 0.00000 -0.00156 -0.00166 2.06233 A24 2.06388 -0.00008 0.00000 -0.00104 -0.00114 2.06274 A25 1.75591 -0.00003 0.00000 0.02173 0.02189 1.77780 A26 1.73666 0.00028 0.00000 0.01419 0.01415 1.75081 A27 1.65223 0.00067 0.00000 0.02704 0.02712 1.67935 A28 2.08853 0.00008 0.00000 -0.00710 -0.00760 2.08093 A29 2.08513 -0.00026 0.00000 -0.00995 -0.01095 2.07418 A30 2.00195 -0.00027 0.00000 -0.01370 -0.01438 1.98757 D1 -3.10946 -0.00020 0.00000 0.01048 0.01055 -3.09891 D2 -0.27393 -0.00048 0.00000 -0.03624 -0.03607 -0.31000 D3 0.53943 0.00083 0.00000 0.08132 0.08103 0.62045 D4 -2.90823 0.00055 0.00000 0.03461 0.03440 -2.87382 D5 -1.23344 0.00013 0.00000 0.03874 0.03868 -1.19476 D6 1.60209 -0.00015 0.00000 -0.00798 -0.00794 1.59414 D7 3.10817 -0.00007 0.00000 -0.00176 -0.00181 3.10636 D8 -1.03156 0.00011 0.00000 0.00231 0.00234 -1.02922 D9 0.99351 0.00003 0.00000 -0.00321 -0.00330 0.99021 D10 -1.15005 -0.00014 0.00000 -0.00720 -0.00737 -1.15742 D11 0.99340 0.00004 0.00000 -0.00313 -0.00321 0.99019 D12 3.01847 -0.00004 0.00000 -0.00865 -0.00886 3.00961 D13 0.96456 -0.00023 0.00000 -0.00570 -0.00583 0.95873 D14 3.10802 -0.00006 0.00000 -0.00163 -0.00168 3.10634 D15 -1.15010 -0.00014 0.00000 -0.00716 -0.00732 -1.15742 D16 3.10882 0.00016 0.00000 -0.01056 -0.01062 3.09819 D17 -0.54172 -0.00073 0.00000 -0.07944 -0.07915 -0.62087 D18 1.23207 -0.00018 0.00000 -0.03804 -0.03797 1.19410 D19 0.27330 0.00042 0.00000 0.03607 0.03590 0.30920 D20 2.90595 -0.00046 0.00000 -0.03280 -0.03263 2.87332 D21 -1.60344 0.00009 0.00000 0.00859 0.00856 -1.59489 D22 -3.10583 0.00001 0.00000 0.00071 0.00075 -3.10508 D23 1.15209 0.00010 0.00000 0.00602 0.00618 1.15827 D24 -0.96214 0.00014 0.00000 0.00419 0.00432 -0.95782 D25 1.03357 -0.00011 0.00000 -0.00267 -0.00272 1.03085 D26 -0.99170 -0.00002 0.00000 0.00263 0.00271 -0.98899 D27 -3.10593 0.00001 0.00000 0.00080 0.00084 -3.10509 D28 -0.99165 -0.00002 0.00000 0.00259 0.00267 -0.98898 D29 -3.01692 0.00006 0.00000 0.00789 0.00811 -3.00881 D30 1.15204 0.00010 0.00000 0.00607 0.00624 1.15828 D31 1.23237 -0.00019 0.00000 -0.03827 -0.03820 1.19416 D32 -1.60295 0.00008 0.00000 0.00826 0.00822 -1.59473 D33 3.10875 0.00016 0.00000 -0.01050 -0.01057 3.09818 D34 0.27343 0.00043 0.00000 0.03603 0.03586 0.30929 D35 -0.54163 -0.00073 0.00000 -0.07951 -0.07922 -0.62085 D36 2.90623 -0.00046 0.00000 -0.03297 -0.03279 2.87344 D37 -1.23376 0.00014 0.00000 0.03901 0.03895 -1.19482 D38 -3.10921 -0.00021 0.00000 0.01024 0.01032 -3.09889 D39 0.53928 0.00083 0.00000 0.08147 0.08117 0.62044 D40 1.60158 -0.00013 0.00000 -0.00762 -0.00758 1.59400 D41 -0.27387 -0.00049 0.00000 -0.03638 -0.03621 -0.31008 D42 -2.90857 0.00056 0.00000 0.03485 0.03464 -2.87393 Item Value Threshold Converged? Maximum Force 0.004380 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.082685 0.001800 NO RMS Displacement 0.023127 0.001200 NO Predicted change in Energy=-1.128750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978732 -1.205600 0.232942 2 1 0 -1.286985 -2.126837 -0.229219 3 1 0 -0.845181 -1.276044 1.296071 4 6 0 -1.401258 0.000132 -0.310591 5 6 0 -0.979165 1.206166 0.232843 6 1 0 -1.771364 0.000231 -1.320682 7 1 0 -1.287369 2.127042 -0.230014 8 1 0 -0.845997 1.276954 1.296023 9 6 0 0.979622 1.205759 -0.232776 10 1 0 1.288160 2.126504 0.230115 11 1 0 0.846526 1.276607 -1.295962 12 6 0 1.401196 -0.000457 0.310654 13 6 0 0.978207 -1.205992 -0.232940 14 1 0 1.771161 -0.000539 1.320799 15 1 0 1.286035 -2.127376 0.229210 16 1 0 0.844683 -1.276331 -1.296079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075775 0.000000 3 H 1.073798 1.801541 0.000000 4 C 1.388433 2.131591 2.125844 0.000000 5 C 2.411765 3.378929 2.703659 1.388524 0.000000 6 H 2.120388 2.439331 3.055175 1.075762 2.120212 7 H 3.378770 4.253879 3.755724 2.131480 1.075751 8 H 2.703855 3.755879 2.552998 2.125981 1.073824 9 C 3.141129 4.030350 3.438986 2.669865 2.013368 10 H 4.030102 4.993323 4.155086 3.470848 2.446997 11 H 3.439545 4.156110 4.012049 2.766383 2.382300 12 C 2.668794 3.469766 2.764847 2.870486 2.669852 13 C 2.011630 2.445213 2.380657 2.668823 3.141140 14 H 3.193354 4.034347 2.910802 3.567306 3.194382 15 H 2.445169 2.613540 2.530818 3.469757 4.030340 16 H 2.380704 2.530921 3.094331 2.764922 3.439014 6 7 8 9 10 6 H 0.000000 7 H 2.438674 0.000000 8 H 3.055074 1.801735 0.000000 9 C 3.194490 2.447043 2.382264 0.000000 10 H 4.035678 2.616308 2.532296 1.075748 0.000000 11 H 2.912576 2.532389 3.095646 1.073825 1.801742 12 C 3.567407 3.470872 2.766335 1.388523 2.131485 13 C 3.193477 4.030131 3.439545 2.411751 3.378761 14 H 4.418926 4.035620 2.912408 2.120208 2.438688 15 H 4.034423 4.993332 4.156094 3.378921 4.253881 16 H 2.911000 4.155128 4.012064 2.703626 3.755693 11 12 13 14 15 11 H 0.000000 12 C 2.125974 0.000000 13 C 2.703822 1.388427 0.000000 14 H 3.055076 1.075764 2.120377 0.000000 15 H 3.755851 2.131591 1.075773 2.439333 0.000000 16 H 2.552939 2.125830 1.073797 3.055168 1.801547 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 -0.972281 -1.205877 0.257165 2 1 0 -1.291659 -2.127208 -0.197190 3 1 0 -0.812348 -1.276268 1.316650 4 6 0 -1.408516 -0.000272 -0.275717 5 6 0 -0.973396 1.205888 0.257056 6 1 0 -1.803595 -0.000293 -1.276305 7 1 0 -1.293260 2.126671 -0.198011 8 1 0 -0.813884 1.276730 1.316601 9 6 0 0.973223 1.206025 -0.257067 10 1 0 1.292902 2.126864 0.198010 11 1 0 0.813743 1.276820 -1.316621 12 6 0 1.408503 -0.000064 0.275734 13 6 0 0.972483 -1.205726 -0.257177 14 1 0 1.803442 -0.000027 1.276379 15 1 0 1.291953 -2.127016 0.197193 16 1 0 0.812616 -1.276119 -1.316671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938165 4.0617141 2.4819529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1178114959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000003 -0.005074 -0.000115 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619270695 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0016 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 0.000575342 -0.000295420 0.000652814 2 1 -0.000614865 0.000109777 0.000007739 3 1 -0.000605665 -0.000215962 0.000418408 4 6 -0.001912015 0.000308932 -0.000835975 5 6 0.000304381 -0.000029112 0.000546940 6 1 0.000047306 -0.000027463 -0.000145334 7 1 -0.000562271 -0.000076698 0.000013825 8 1 -0.000514229 0.000225664 0.000369912 9 6 -0.000306014 -0.000028430 -0.000547176 10 1 0.000564494 -0.000076103 -0.000014335 11 1 0.000514044 0.000226828 -0.000369346 12 6 0.001910085 0.000311991 0.000840892 13 6 -0.000578432 -0.000298048 -0.000654267 14 1 -0.000042939 -0.000026832 0.000143144 15 1 0.000616829 0.000108812 -0.000008426 16 1 0.000603948 -0.000217935 -0.000418816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912015 RMS 0.000557944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717065 RMS 0.000387617 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04908 0.00833 0.01434 0.01968 0.02406 Eigenvalues --- 0.02484 0.03557 0.04531 0.06024 0.06161 Eigenvalues --- 0.06219 0.06397 0.07048 0.07090 0.07284 Eigenvalues --- 0.07746 0.08009 0.08018 0.08448 0.08524 Eigenvalues --- 0.09240 0.09561 0.11503 0.14489 0.14763 Eigenvalues --- 0.15122 0.16979 0.22075 0.36482 0.36483 Eigenvalues --- 0.36709 0.36709 0.36710 0.36713 0.36870 Eigenvalues --- 0.36871 0.36873 0.36878 0.44404 0.47959 Eigenvalues --- 0.48928 0.49067 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62088 0.61692 -0.11278 -0.11276 0.10961 A18 R3 R13 R12 R5 1 0.10960 -0.08993 -0.08993 0.08900 0.08900 RFO step: Lambda0=2.815073709D-07 Lambda=-1.14134777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00579902 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00008 0.00000 0.00012 0.00012 2.03304 R2 2.02918 0.00035 0.00000 0.00088 0.00088 2.03007 R3 2.62376 0.00085 0.00000 0.00107 0.00107 2.62483 R4 3.80143 0.00171 0.00000 0.01967 0.01967 3.82110 R5 2.62393 0.00055 0.00000 0.00094 0.00094 2.62487 R6 2.03290 0.00012 0.00000 0.00032 0.00032 2.03322 R7 2.03287 0.00009 0.00000 0.00016 0.00016 2.03303 R8 2.02923 0.00032 0.00000 0.00081 0.00081 2.03004 R9 3.80471 0.00172 0.00000 0.01575 0.01575 3.82046 R10 2.03287 0.00009 0.00000 0.00016 0.00016 2.03303 R11 2.02923 0.00032 0.00000 0.00080 0.00080 2.03004 R12 2.62393 0.00055 0.00000 0.00094 0.00094 2.62487 R13 2.62375 0.00086 0.00000 0.00108 0.00108 2.62483 R14 2.03290 0.00012 0.00000 0.00032 0.00032 2.03322 R15 2.03292 0.00008 0.00000 0.00012 0.00012 2.03304 R16 2.02918 0.00035 0.00000 0.00089 0.00089 2.03007 A1 1.98755 -0.00006 0.00000 -0.00115 -0.00117 1.98639 A2 2.08092 -0.00039 0.00000 -0.00382 -0.00383 2.07709 A3 1.75086 0.00034 0.00000 0.00362 0.00363 1.75448 A4 2.07419 0.00004 0.00000 0.00059 0.00058 2.07478 A5 1.67930 0.00034 0.00000 0.00390 0.00390 1.68320 A6 1.77782 0.00010 0.00000 0.00066 0.00066 1.77848 A7 2.10430 -0.00039 0.00000 -0.00159 -0.00159 2.10271 A8 2.06275 0.00014 0.00000 0.00011 0.00011 2.06286 A9 2.06234 0.00019 0.00000 0.00045 0.00045 2.06279 A10 2.08064 -0.00039 0.00000 -0.00361 -0.00362 2.07701 A11 2.07425 0.00008 0.00000 0.00065 0.00064 2.07489 A12 1.77732 0.00014 0.00000 0.00131 0.00131 1.77864 A13 1.98788 -0.00006 0.00000 -0.00137 -0.00138 1.98650 A14 1.75118 0.00031 0.00000 0.00306 0.00306 1.75424 A15 1.67934 0.00024 0.00000 0.00367 0.00366 1.68301 A16 1.75112 0.00031 0.00000 0.00309 0.00309 1.75422 A17 1.67938 0.00024 0.00000 0.00365 0.00365 1.68303 A18 1.77731 0.00014 0.00000 0.00131 0.00131 1.77862 A19 1.98790 -0.00006 0.00000 -0.00138 -0.00139 1.98651 A20 2.08065 -0.00039 0.00000 -0.00362 -0.00362 2.07702 A21 2.07424 0.00008 0.00000 0.00065 0.00064 2.07488 A22 2.10429 -0.00039 0.00000 -0.00158 -0.00158 2.10271 A23 2.06233 0.00019 0.00000 0.00045 0.00045 2.06278 A24 2.06274 0.00014 0.00000 0.00012 0.00012 2.06286 A25 1.77780 0.00010 0.00000 0.00067 0.00067 1.77847 A26 1.75081 0.00034 0.00000 0.00365 0.00365 1.75446 A27 1.67935 0.00033 0.00000 0.00387 0.00387 1.68322 A28 2.08093 -0.00040 0.00000 -0.00382 -0.00383 2.07710 A29 2.07418 0.00004 0.00000 0.00060 0.00059 2.07477 A30 1.98757 -0.00006 0.00000 -0.00116 -0.00118 1.98639 D1 -3.09891 -0.00027 0.00000 -0.00173 -0.00173 -3.10064 D2 -0.31000 -0.00040 0.00000 -0.00489 -0.00488 -0.31489 D3 0.62045 0.00052 0.00000 0.00681 0.00681 0.62726 D4 -2.87382 0.00038 0.00000 0.00365 0.00365 -2.87017 D5 -1.19476 0.00004 0.00000 0.00153 0.00153 -1.19323 D6 1.59414 -0.00009 0.00000 -0.00162 -0.00162 1.59252 D7 3.10636 0.00005 0.00000 -0.00200 -0.00201 3.10435 D8 -1.02922 -0.00022 0.00000 -0.00455 -0.00456 -1.03377 D9 0.99021 -0.00012 0.00000 -0.00402 -0.00402 0.98619 D10 -1.15742 0.00015 0.00000 -0.00145 -0.00145 -1.15887 D11 0.99019 -0.00012 0.00000 -0.00400 -0.00400 0.98619 D12 3.00961 -0.00003 0.00000 -0.00346 -0.00346 3.00615 D13 0.95873 0.00032 0.00000 0.00056 0.00056 0.95929 D14 3.10634 0.00005 0.00000 -0.00199 -0.00199 3.10435 D15 -1.15742 0.00014 0.00000 -0.00145 -0.00145 -1.15887 D16 3.09819 0.00023 0.00000 0.00223 0.00222 3.10041 D17 -0.62087 -0.00048 0.00000 -0.00630 -0.00630 -0.62717 D18 1.19410 -0.00008 0.00000 -0.00087 -0.00087 1.19323 D19 0.30920 0.00038 0.00000 0.00545 0.00544 0.31465 D20 2.87332 -0.00034 0.00000 -0.00308 -0.00308 2.87025 D21 -1.59489 0.00007 0.00000 0.00235 0.00235 -1.59254 D22 -3.10508 -0.00008 0.00000 0.00098 0.00098 -3.10410 D23 1.15827 -0.00014 0.00000 0.00083 0.00083 1.15910 D24 -0.95782 -0.00034 0.00000 -0.00133 -0.00133 -0.95915 D25 1.03085 0.00018 0.00000 0.00329 0.00330 1.03415 D26 -0.98899 0.00011 0.00000 0.00315 0.00315 -0.98584 D27 -3.10509 -0.00008 0.00000 0.00099 0.00099 -3.10410 D28 -0.98898 0.00011 0.00000 0.00314 0.00314 -0.98584 D29 -3.00881 0.00005 0.00000 0.00299 0.00299 -3.00582 D30 1.15828 -0.00014 0.00000 0.00083 0.00083 1.15911 D31 1.19416 -0.00008 0.00000 -0.00090 -0.00090 1.19326 D32 -1.59473 0.00007 0.00000 0.00226 0.00226 -1.59247 D33 3.09818 0.00023 0.00000 0.00223 0.00223 3.10041 D34 0.30929 0.00038 0.00000 0.00539 0.00539 0.31468 D35 -0.62085 -0.00048 0.00000 -0.00631 -0.00631 -0.62716 D36 2.87344 -0.00034 0.00000 -0.00315 -0.00315 2.87029 D37 -1.19482 0.00004 0.00000 0.00156 0.00155 -1.19326 D38 -3.09889 -0.00027 0.00000 -0.00174 -0.00174 -3.10064 D39 0.62044 0.00052 0.00000 0.00681 0.00681 0.62725 D40 1.59400 -0.00009 0.00000 -0.00154 -0.00154 1.59246 D41 -0.31008 -0.00040 0.00000 -0.00484 -0.00484 -0.31492 D42 -2.87393 0.00038 0.00000 0.00372 0.00371 -2.87021 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.017495 0.001800 NO RMS Displacement 0.005799 0.001200 NO Predicted change in Energy=-5.697012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983780 -1.205598 0.234255 2 1 0 -1.296238 -2.125087 -0.228717 3 1 0 -0.854242 -1.277879 1.298230 4 6 0 -1.407462 0.000283 -0.309498 5 6 0 -0.983136 1.205995 0.234178 6 1 0 -1.776632 0.000388 -1.320113 7 1 0 -1.294977 2.125562 -0.229038 8 1 0 -0.853449 1.278371 1.298112 9 6 0 0.983584 1.205596 -0.234102 10 1 0 1.295780 2.125030 0.229139 11 1 0 0.853953 1.278040 -1.298038 12 6 0 1.407400 -0.000302 0.309556 13 6 0 0.983237 -1.205993 -0.234244 14 1 0 1.776509 -0.000374 1.320195 15 1 0 1.295293 -2.125628 0.228706 16 1 0 0.853699 -1.278182 -1.298225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 H 1.074265 1.801302 0.000000 4 C 1.389000 2.129810 2.127096 0.000000 5 C 2.411593 3.377634 2.705263 1.389020 0.000000 6 H 2.121103 2.437122 3.056221 1.075932 2.121071 7 H 3.377590 4.250649 3.756356 2.129775 1.075834 8 H 2.705343 3.756433 2.556250 2.127169 1.074250 9 C 3.147020 4.036219 3.448665 2.678724 2.021701 10 H 4.036025 4.999168 4.164773 3.480258 2.457256 11 H 3.448716 4.165098 4.023837 2.779186 2.393277 12 C 2.678833 3.480532 2.779335 2.882130 2.678712 13 C 2.022040 2.457797 2.393736 2.678843 3.147019 14 H 3.201722 4.044169 2.924612 3.576810 3.201625 15 H 2.457775 2.631590 2.546186 3.480523 4.036209 16 H 2.393761 2.546237 3.107835 2.779370 3.448674 6 7 8 9 10 6 H 0.000000 7 H 2.436966 0.000000 8 H 3.056241 1.801352 0.000000 9 C 3.201678 2.457276 2.393254 0.000000 10 H 4.044008 2.630960 2.545332 1.075833 0.000000 11 H 2.924528 2.545380 3.107285 1.074250 1.801353 12 C 3.576854 3.480262 2.779152 1.389019 2.129780 13 C 3.201772 4.036031 3.448709 2.411589 3.377591 14 H 4.426741 4.043978 2.924441 2.121069 2.436974 15 H 4.044194 4.999165 4.165085 3.377634 4.250658 16 H 2.924699 4.164786 4.023839 2.705250 3.756344 11 12 13 14 15 11 H 0.000000 12 C 2.127163 0.000000 13 C 2.705326 1.389001 0.000000 14 H 3.056239 1.075933 2.121103 0.000000 15 H 3.756419 2.129816 1.075839 2.437134 0.000000 16 H 2.556221 2.127092 1.074266 3.056222 1.801302 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 -0.977910 -1.205790 0.256649 2 1 0 -1.300681 -2.125346 -0.199058 3 1 0 -0.824092 -1.278031 1.317388 4 6 0 -1.414137 0.000001 -0.277296 5 6 0 -0.977741 1.205803 0.256535 6 1 0 -1.806293 0.000020 -1.279216 7 1 0 -1.300260 2.125303 -0.199446 8 1 0 -0.823802 1.278219 1.317229 9 6 0 0.977771 1.205783 -0.256541 10 1 0 1.300285 2.125283 0.199441 11 1 0 0.823860 1.278187 -1.317240 12 6 0 1.414129 -0.000025 0.277306 13 6 0 0.977893 -1.205806 -0.256654 14 1 0 1.806225 -0.000012 1.279251 15 1 0 1.300621 -2.125374 0.199056 16 1 0 0.824102 -1.278034 -1.317398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932639 4.0275497 2.4698086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7229335829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000737 0.000043 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319637 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0017 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 0.000054131 -0.000234565 0.000160943 2 1 -0.000060118 -0.000105093 -0.000027605 3 1 0.000104641 0.000016898 -0.000022656 4 6 0.000390965 -0.000017792 -0.000311269 5 6 0.000111524 0.000249708 0.000150737 6 1 0.000035755 -0.000004414 0.000042033 7 1 -0.000081883 0.000112680 -0.000009158 8 1 0.000069432 -0.000017354 -0.000009173 9 6 -0.000112496 0.000249472 -0.000151524 10 1 0.000082943 0.000112432 0.000009266 11 1 -0.000070295 -0.000016581 0.000009204 12 6 -0.000391349 -0.000018318 0.000312696 13 6 -0.000054700 -0.000234060 -0.000161163 14 1 -0.000034193 -0.000004663 -0.000042981 15 1 0.000061276 -0.000104937 0.000027821 16 1 -0.000105634 0.000016587 0.000022828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391349 RMS 0.000142497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317244 RMS 0.000099852 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04914 0.00822 0.01370 0.01976 0.02407 Eigenvalues --- 0.02432 0.03562 0.04529 0.06036 0.06159 Eigenvalues --- 0.06230 0.06270 0.07043 0.07114 0.07319 Eigenvalues --- 0.07733 0.07999 0.08007 0.08385 0.08529 Eigenvalues --- 0.09253 0.10537 0.11524 0.14743 0.15104 Eigenvalues --- 0.15268 0.16976 0.22076 0.36483 0.36490 Eigenvalues --- 0.36709 0.36709 0.36710 0.36719 0.36870 Eigenvalues --- 0.36871 0.36872 0.36887 0.44442 0.47973 Eigenvalues --- 0.48927 0.48936 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62189 0.61601 -0.11344 -0.11341 0.10874 A18 R12 R5 R3 R13 1 0.10874 0.09008 0.09008 -0.08890 -0.08890 RFO step: Lambda0=4.243333785D-09 Lambda=-5.53141278D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099440 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00012 0.00000 0.00030 0.00030 2.03335 R2 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R3 2.62483 0.00026 0.00000 0.00058 0.00058 2.62541 R4 3.82110 -0.00032 0.00000 -0.00272 -0.00272 3.81838 R5 2.62487 0.00029 0.00000 0.00053 0.00053 2.62539 R6 2.03322 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R7 2.03303 0.00012 0.00000 0.00031 0.00031 2.03334 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R9 3.82046 -0.00030 0.00000 -0.00202 -0.00202 3.81844 R10 2.03303 0.00012 0.00000 0.00031 0.00031 2.03334 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.62487 0.00029 0.00000 0.00053 0.00053 2.62539 R13 2.62483 0.00026 0.00000 0.00058 0.00058 2.62541 R14 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R15 2.03304 0.00012 0.00000 0.00030 0.00030 2.03335 R16 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 A1 1.98639 0.00000 0.00000 0.00001 0.00001 1.98640 A2 2.07709 0.00006 0.00000 -0.00005 -0.00005 2.07704 A3 1.75448 0.00001 0.00000 0.00050 0.00050 1.75499 A4 2.07478 -0.00002 0.00000 0.00026 0.00026 2.07504 A5 1.68320 0.00000 0.00000 -0.00001 -0.00001 1.68318 A6 1.77848 -0.00008 0.00000 -0.00085 -0.00085 1.77763 A7 2.10271 0.00014 0.00000 0.00093 0.00093 2.10365 A8 2.06286 -0.00005 0.00000 -0.00027 -0.00027 2.06259 A9 2.06279 -0.00004 0.00000 -0.00023 -0.00023 2.06256 A10 2.07701 0.00006 0.00000 0.00005 0.00006 2.07707 A11 2.07489 -0.00003 0.00000 0.00014 0.00014 2.07503 A12 1.77864 -0.00009 0.00000 -0.00105 -0.00105 1.77758 A13 1.98650 -0.00001 0.00000 -0.00007 -0.00007 1.98643 A14 1.75424 0.00003 0.00000 0.00071 0.00071 1.75495 A15 1.68301 0.00003 0.00000 0.00018 0.00018 1.68319 A16 1.75422 0.00003 0.00000 0.00072 0.00072 1.75494 A17 1.68303 0.00003 0.00000 0.00017 0.00017 1.68320 A18 1.77862 -0.00009 0.00000 -0.00105 -0.00105 1.77758 A19 1.98651 -0.00001 0.00000 -0.00008 -0.00008 1.98643 A20 2.07702 0.00006 0.00000 0.00005 0.00005 2.07707 A21 2.07488 -0.00003 0.00000 0.00015 0.00015 2.07503 A22 2.10271 0.00014 0.00000 0.00093 0.00093 2.10364 A23 2.06278 -0.00004 0.00000 -0.00022 -0.00022 2.06256 A24 2.06286 -0.00005 0.00000 -0.00027 -0.00027 2.06259 A25 1.77847 -0.00008 0.00000 -0.00084 -0.00084 1.77763 A26 1.75446 0.00001 0.00000 0.00052 0.00052 1.75498 A27 1.68322 0.00000 0.00000 -0.00003 -0.00003 1.68319 A28 2.07710 0.00006 0.00000 -0.00006 -0.00005 2.07705 A29 2.07477 -0.00002 0.00000 0.00027 0.00027 2.07504 A30 1.98639 0.00000 0.00000 0.00001 0.00001 1.98640 D1 -3.10064 -0.00009 0.00000 -0.00144 -0.00144 -3.10208 D2 -0.31489 0.00003 0.00000 -0.00014 -0.00014 -0.31503 D3 0.62726 -0.00016 0.00000 -0.00186 -0.00186 0.62540 D4 -2.87017 -0.00004 0.00000 -0.00056 -0.00056 -2.87073 D5 -1.19323 -0.00011 0.00000 -0.00141 -0.00141 -1.19464 D6 1.59252 0.00001 0.00000 -0.00011 -0.00011 1.59241 D7 3.10435 -0.00004 0.00000 -0.00058 -0.00058 3.10377 D8 -1.03377 0.00000 0.00000 -0.00075 -0.00075 -1.03453 D9 0.98619 0.00000 0.00000 -0.00064 -0.00064 0.98555 D10 -1.15887 -0.00004 0.00000 -0.00047 -0.00047 -1.15934 D11 0.98619 0.00000 0.00000 -0.00063 -0.00063 0.98555 D12 3.00615 0.00000 0.00000 -0.00052 -0.00052 3.00563 D13 0.95929 -0.00008 0.00000 -0.00041 -0.00041 0.95888 D14 3.10435 -0.00004 0.00000 -0.00058 -0.00058 3.10377 D15 -1.15887 -0.00004 0.00000 -0.00047 -0.00047 -1.15934 D16 3.10041 0.00011 0.00000 0.00167 0.00167 3.10208 D17 -0.62717 0.00014 0.00000 0.00187 0.00187 -0.62530 D18 1.19323 0.00011 0.00000 0.00148 0.00148 1.19471 D19 0.31465 -0.00001 0.00000 0.00038 0.00038 0.31503 D20 2.87025 0.00003 0.00000 0.00058 0.00058 2.87083 D21 -1.59254 -0.00001 0.00000 0.00019 0.00019 -1.59234 D22 -3.10410 0.00004 0.00000 0.00015 0.00016 -3.10394 D23 1.15910 0.00004 0.00000 0.00004 0.00004 1.15914 D24 -0.95915 0.00008 0.00000 0.00010 0.00010 -0.95905 D25 1.03415 0.00000 0.00000 0.00021 0.00021 1.03435 D26 -0.98584 0.00000 0.00000 0.00009 0.00009 -0.98575 D27 -3.10410 0.00004 0.00000 0.00015 0.00016 -3.10394 D28 -0.98584 0.00000 0.00000 0.00009 0.00009 -0.98575 D29 -3.00582 0.00000 0.00000 -0.00003 -0.00003 -3.00586 D30 1.15911 0.00004 0.00000 0.00003 0.00003 1.15914 D31 1.19326 0.00011 0.00000 0.00146 0.00146 1.19472 D32 -1.59247 -0.00001 0.00000 0.00015 0.00015 -1.59232 D33 3.10041 0.00011 0.00000 0.00167 0.00167 3.10208 D34 0.31468 -0.00001 0.00000 0.00036 0.00036 0.31504 D35 -0.62716 0.00014 0.00000 0.00186 0.00186 -0.62530 D36 2.87029 0.00003 0.00000 0.00055 0.00055 2.87084 D37 -1.19326 -0.00011 0.00000 -0.00139 -0.00139 -1.19465 D38 -3.10064 -0.00009 0.00000 -0.00144 -0.00144 -3.10208 D39 0.62725 -0.00016 0.00000 -0.00186 -0.00186 0.62540 D40 1.59246 0.00001 0.00000 -0.00007 -0.00007 1.59238 D41 -0.31492 0.00003 0.00000 -0.00012 -0.00012 -0.31504 D42 -2.87021 -0.00004 0.00000 -0.00054 -0.00054 -2.87075 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-2.764831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983031 -1.206165 0.234303 2 1 0 -1.296224 -2.125508 -0.228833 3 1 0 -0.853253 -1.278719 1.298222 4 6 0 -1.405771 0.000327 -0.309614 5 6 0 -0.982533 1.206579 0.234422 6 1 0 -1.774597 0.000472 -1.320285 7 1 0 -1.295330 2.126114 -0.228600 8 1 0 -0.852641 1.278933 1.298335 9 6 0 0.982974 1.206181 -0.234344 10 1 0 1.296139 2.125577 0.228703 11 1 0 0.853125 1.278610 -1.298257 12 6 0 1.405711 -0.000258 0.309668 13 6 0 0.982482 -1.206561 -0.234289 14 1 0 1.774513 -0.000291 1.320349 15 1 0 1.295287 -2.126047 0.228824 16 1 0 0.852689 -1.279028 -1.298211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074257 1.801436 0.000000 4 C 1.389309 2.130188 2.127527 0.000000 5 C 2.412744 3.378729 2.706490 1.389298 0.000000 6 H 2.121155 2.437191 3.056433 1.075867 2.121126 7 H 3.378741 4.251621 3.757592 2.130194 1.076000 8 H 2.706451 3.757556 2.557652 2.127507 1.074252 9 C 3.147097 4.036697 3.448944 2.676911 2.020634 10 H 4.036726 5.000141 4.165692 3.479481 2.457017 11 H 3.448814 4.165499 4.024097 2.777414 2.392474 12 C 2.676935 3.479529 2.777520 2.878878 2.676906 13 C 2.020599 2.457030 2.392430 2.676939 3.147097 14 H 3.199637 4.043011 2.922332 3.573651 3.199543 15 H 2.457020 2.631612 2.545153 3.479525 4.036693 16 H 2.392442 2.545177 3.106719 2.777537 3.448948 6 7 8 9 10 6 H 0.000000 7 H 2.437176 0.000000 8 H 3.056409 1.801449 0.000000 9 C 3.199563 2.457027 2.392463 0.000000 10 H 4.042877 2.631509 2.545225 1.075999 0.000000 11 H 2.922165 2.545248 3.106755 1.074252 1.801449 12 C 3.573669 3.479484 2.777399 1.389298 2.130197 13 C 3.199657 4.036729 3.448810 2.412741 3.378740 14 H 4.423701 4.042867 2.922129 2.121126 2.437180 15 H 4.043021 5.000141 4.165494 3.378728 4.251624 16 H 2.922369 4.165698 4.024098 2.706483 3.757586 11 12 13 14 15 11 H 0.000000 12 C 2.127505 0.000000 13 C 2.706443 1.389308 0.000000 14 H 3.056409 1.075867 2.121154 0.000000 15 H 3.757549 2.130190 1.076000 2.437195 0.000000 16 H 2.557638 2.127525 1.074258 3.056433 1.801437 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 -0.977161 -1.206379 0.256632 2 1 0 -1.300639 -2.125792 -0.199239 3 1 0 -0.823154 -1.278893 1.317317 4 6 0 -1.412434 0.000019 -0.277521 5 6 0 -0.977155 1.206365 0.256718 6 1 0 -1.804199 0.000075 -1.279523 7 1 0 -1.300613 2.125829 -0.199062 8 1 0 -0.823064 1.278759 1.317394 9 6 0 0.977158 1.206363 -0.256721 10 1 0 1.300606 2.125830 0.199060 11 1 0 0.823080 1.278752 -1.317399 12 6 0 1.412431 0.000018 0.277526 13 6 0 0.977163 -1.206378 -0.256634 14 1 0 1.804171 0.000074 1.279538 15 1 0 1.300630 -2.125794 0.199237 16 1 0 0.823170 -1.278886 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895508 4.0336708 2.4711969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7464378496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000030 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322299 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 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 0.000031834 0.000047247 0.000003666 2 1 -0.000023372 0.000014101 0.000002977 3 1 0.000008655 0.000029833 -0.000010473 4 6 -0.000013324 0.000005256 -0.000031286 5 6 0.000022680 -0.000053102 -0.000000336 6 1 0.000006769 -0.000002508 0.000001817 7 1 -0.000024693 -0.000014801 0.000003620 8 1 0.000009988 -0.000026011 -0.000007645 9 6 -0.000023071 -0.000053180 0.000000077 10 1 0.000025233 -0.000014794 -0.000003566 11 1 -0.000010437 -0.000025760 0.000007832 12 6 0.000013387 0.000005374 0.000031785 13 6 -0.000032144 0.000047072 -0.000004025 14 1 -0.000006265 -0.000002488 -0.000002189 15 1 0.000023932 0.000014143 -0.000002915 16 1 -0.000009172 0.000029618 0.000010662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053180 RMS 0.000021790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074936 RMS 0.000021448 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04920 0.00798 0.01309 0.02063 0.02406 Eigenvalues --- 0.02484 0.03561 0.04532 0.05131 0.06039 Eigenvalues --- 0.06165 0.06233 0.07048 0.07107 0.07294 Eigenvalues --- 0.07736 0.07993 0.08001 0.08388 0.08525 Eigenvalues --- 0.09249 0.10286 0.11518 0.14752 0.15110 Eigenvalues --- 0.16266 0.16977 0.22075 0.36483 0.36487 Eigenvalues --- 0.36709 0.36709 0.36710 0.36756 0.36870 Eigenvalues --- 0.36871 0.36872 0.36886 0.44431 0.47970 Eigenvalues --- 0.48928 0.49750 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62043 0.61780 -0.11255 -0.11253 0.10983 A18 R12 R5 R13 R3 1 0.10981 0.09060 0.09060 -0.08847 -0.08847 RFO step: Lambda0=1.098133376D-09 Lambda=-3.84406061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041031 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R2 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62524 R4 3.81838 -0.00002 0.00000 -0.00026 -0.00026 3.81811 R5 2.62539 -0.00007 0.00000 -0.00016 -0.00016 2.62524 R6 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R9 3.81844 -0.00001 0.00000 -0.00046 -0.00046 3.81798 R10 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62539 -0.00007 0.00000 -0.00016 -0.00016 2.62523 R13 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62524 R14 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 1.98640 0.00001 0.00000 0.00016 0.00016 1.98656 A2 2.07704 -0.00003 0.00000 -0.00014 -0.00014 2.07690 A3 1.75499 0.00002 0.00000 0.00031 0.00031 1.75530 A4 2.07504 0.00001 0.00000 -0.00012 -0.00012 2.07492 A5 1.68318 -0.00001 0.00000 -0.00009 -0.00009 1.68309 A6 1.77763 0.00001 0.00000 -0.00002 -0.00002 1.77761 A7 2.10365 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A8 2.06259 0.00001 0.00000 0.00026 0.00026 2.06285 A9 2.06256 0.00002 0.00000 0.00029 0.00029 2.06285 A10 2.07707 -0.00003 0.00000 -0.00010 -0.00010 2.07697 A11 2.07503 0.00001 0.00000 -0.00016 -0.00016 2.07487 A12 1.77758 0.00001 0.00000 -0.00004 -0.00004 1.77754 A13 1.98643 0.00001 0.00000 0.00013 0.00013 1.98656 A14 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A15 1.68319 -0.00001 0.00000 -0.00004 -0.00004 1.68315 A16 1.75494 0.00002 0.00000 0.00034 0.00034 1.75528 A17 1.68320 -0.00002 0.00000 -0.00005 -0.00005 1.68315 A18 1.77758 0.00001 0.00000 -0.00004 -0.00004 1.77754 A19 1.98643 0.00001 0.00000 0.00013 0.00013 1.98656 A20 2.07707 -0.00003 0.00000 -0.00011 -0.00011 2.07697 A21 2.07503 0.00001 0.00000 -0.00016 -0.00016 2.07487 A22 2.10364 -0.00004 0.00000 -0.00051 -0.00051 2.10313 A23 2.06256 0.00002 0.00000 0.00029 0.00029 2.06285 A24 2.06259 0.00001 0.00000 0.00026 0.00026 2.06285 A25 1.77763 0.00001 0.00000 -0.00002 -0.00002 1.77760 A26 1.75498 0.00002 0.00000 0.00032 0.00032 1.75530 A27 1.68319 -0.00001 0.00000 -0.00010 -0.00010 1.68309 A28 2.07705 -0.00003 0.00000 -0.00014 -0.00014 2.07690 A29 2.07504 0.00001 0.00000 -0.00012 -0.00012 2.07492 A30 1.98640 0.00001 0.00000 0.00016 0.00016 1.98656 D1 -3.10208 -0.00001 0.00000 -0.00054 -0.00054 -3.10262 D2 -0.31503 -0.00001 0.00000 -0.00038 -0.00038 -0.31541 D3 0.62540 0.00000 0.00000 -0.00041 -0.00041 0.62499 D4 -2.87073 0.00000 0.00000 -0.00024 -0.00024 -2.87098 D5 -1.19464 0.00001 0.00000 -0.00024 -0.00024 -1.19488 D6 1.59241 0.00001 0.00000 -0.00007 -0.00007 1.59234 D7 3.10377 0.00001 0.00000 0.00042 0.00042 3.10419 D8 -1.03453 -0.00001 0.00000 0.00037 0.00037 -1.03415 D9 0.98555 0.00001 0.00000 0.00058 0.00058 0.98614 D10 -1.15934 0.00003 0.00000 0.00063 0.00063 -1.15871 D11 0.98555 0.00001 0.00000 0.00058 0.00058 0.98614 D12 3.00563 0.00002 0.00000 0.00079 0.00079 3.00643 D13 0.95888 0.00003 0.00000 0.00047 0.00047 0.95934 D14 3.10377 0.00001 0.00000 0.00042 0.00042 3.10419 D15 -1.15934 0.00003 0.00000 0.00063 0.00063 -1.15871 D16 3.10208 0.00001 0.00000 0.00070 0.00070 3.10278 D17 -0.62530 0.00000 0.00000 0.00050 0.00050 -0.62481 D18 1.19471 -0.00001 0.00000 0.00036 0.00036 1.19508 D19 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D20 2.87083 0.00000 0.00000 0.00034 0.00034 2.87116 D21 -1.59234 -0.00001 0.00000 0.00020 0.00020 -1.59214 D22 -3.10394 -0.00001 0.00000 -0.00071 -0.00071 -3.10465 D23 1.15914 -0.00002 0.00000 -0.00090 -0.00090 1.15824 D24 -0.95905 -0.00003 0.00000 -0.00071 -0.00071 -0.95976 D25 1.03435 0.00001 0.00000 -0.00070 -0.00070 1.03365 D26 -0.98575 0.00000 0.00000 -0.00089 -0.00089 -0.98665 D27 -3.10394 -0.00001 0.00000 -0.00070 -0.00070 -3.10465 D28 -0.98575 -0.00001 0.00000 -0.00090 -0.00090 -0.98665 D29 -3.00586 -0.00002 0.00000 -0.00109 -0.00109 -3.00695 D30 1.15914 -0.00002 0.00000 -0.00090 -0.00090 1.15824 D31 1.19472 -0.00001 0.00000 0.00035 0.00035 1.19508 D32 -1.59232 -0.00001 0.00000 0.00018 0.00018 -1.59214 D33 3.10208 0.00001 0.00000 0.00070 0.00070 3.10278 D34 0.31504 0.00001 0.00000 0.00053 0.00053 0.31556 D35 -0.62530 0.00000 0.00000 0.00049 0.00049 -0.62481 D36 2.87084 0.00000 0.00000 0.00032 0.00032 2.87116 D37 -1.19465 0.00001 0.00000 -0.00023 -0.00023 -1.19488 D38 -3.10208 -0.00001 0.00000 -0.00054 -0.00054 -3.10262 D39 0.62540 0.00000 0.00000 -0.00041 -0.00041 0.62499 D40 1.59238 0.00001 0.00000 -0.00005 -0.00005 1.59233 D41 -0.31504 -0.00001 0.00000 -0.00036 -0.00036 -0.31540 D42 -2.87075 0.00000 0.00000 -0.00023 -0.00023 -2.87098 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001586 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.916554D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0058 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5533 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.891 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4392 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8507 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.53 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1777 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1759 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0073 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8479 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8139 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5511 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4395 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5505 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4402 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8476 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.814 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0076 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5298 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1759 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1777 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8505 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5527 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.44 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.006 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8908 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0499 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8329 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4809 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4479 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2383 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8328 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.274 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.4681 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.4252 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.468 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2102 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9395 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8327 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.4251 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7362 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8272 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4519 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0496 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4862 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2346 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8428 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.4137 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9497 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2641 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.4794 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8428 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.4793 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2229 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.4137 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4527 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2332 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7361 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0502 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8271 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4871 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4486 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.736 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8328 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.2368 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0505 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983031 -1.206165 0.234303 2 1 0 -1.296224 -2.125508 -0.228833 3 1 0 -0.853253 -1.278719 1.298222 4 6 0 -1.405771 0.000327 -0.309614 5 6 0 -0.982533 1.206579 0.234422 6 1 0 -1.774597 0.000472 -1.320285 7 1 0 -1.295330 2.126114 -0.228600 8 1 0 -0.852641 1.278933 1.298335 9 6 0 0.982974 1.206181 -0.234344 10 1 0 1.296139 2.125577 0.228703 11 1 0 0.853125 1.278610 -1.298257 12 6 0 1.405711 -0.000258 0.309668 13 6 0 0.982482 -1.206561 -0.234289 14 1 0 1.774513 -0.000291 1.320349 15 1 0 1.295287 -2.126047 0.228824 16 1 0 0.852689 -1.279028 -1.298211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074257 1.801436 0.000000 4 C 1.389309 2.130188 2.127527 0.000000 5 C 2.412744 3.378729 2.706490 1.389298 0.000000 6 H 2.121155 2.437191 3.056433 1.075867 2.121126 7 H 3.378741 4.251621 3.757592 2.130194 1.076000 8 H 2.706451 3.757556 2.557652 2.127507 1.074252 9 C 3.147097 4.036697 3.448944 2.676911 2.020634 10 H 4.036726 5.000141 4.165692 3.479481 2.457017 11 H 3.448814 4.165499 4.024097 2.777414 2.392474 12 C 2.676935 3.479529 2.777520 2.878878 2.676906 13 C 2.020599 2.457030 2.392430 2.676939 3.147097 14 H 3.199637 4.043011 2.922332 3.573651 3.199543 15 H 2.457020 2.631612 2.545153 3.479525 4.036693 16 H 2.392442 2.545177 3.106719 2.777537 3.448948 6 7 8 9 10 6 H 0.000000 7 H 2.437176 0.000000 8 H 3.056409 1.801449 0.000000 9 C 3.199563 2.457027 2.392463 0.000000 10 H 4.042877 2.631509 2.545225 1.075999 0.000000 11 H 2.922165 2.545248 3.106755 1.074252 1.801449 12 C 3.573669 3.479484 2.777399 1.389298 2.130197 13 C 3.199657 4.036729 3.448810 2.412741 3.378740 14 H 4.423701 4.042867 2.922129 2.121126 2.437180 15 H 4.043021 5.000141 4.165494 3.378728 4.251624 16 H 2.922369 4.165698 4.024098 2.706483 3.757586 11 12 13 14 15 11 H 0.000000 12 C 2.127505 0.000000 13 C 2.706443 1.389308 0.000000 14 H 3.056409 1.075867 2.121154 0.000000 15 H 3.757549 2.130190 1.076000 2.437195 0.000000 16 H 2.557638 2.127525 1.074258 3.056433 1.801437 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 -0.977161 -1.206379 0.256632 2 1 0 -1.300639 -2.125792 -0.199239 3 1 0 -0.823154 -1.278893 1.317317 4 6 0 -1.412434 0.000019 -0.277521 5 6 0 -0.977155 1.206365 0.256718 6 1 0 -1.804199 0.000075 -1.279523 7 1 0 -1.300613 2.125829 -0.199062 8 1 0 -0.823064 1.278759 1.317394 9 6 0 0.977158 1.206363 -0.256721 10 1 0 1.300606 2.125830 0.199060 11 1 0 0.823080 1.278752 -1.317399 12 6 0 1.412431 0.000018 0.277526 13 6 0 0.977163 -1.206378 -0.256634 14 1 0 1.804171 0.000074 1.279538 15 1 0 1.300630 -2.125794 0.199237 16 1 0 0.823170 -1.278886 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895508 4.0336708 2.4711969 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20670 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57364 0.87995 0.88831 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14689 1.20028 Alpha virt. eigenvalues -- 1.26115 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48818 1.61274 1.62748 1.67665 Alpha virt. eigenvalues -- 1.77722 1.95824 2.00058 2.28261 2.30776 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372969 0.387626 0.397058 0.438471 -0.112717 -0.042400 2 H 0.387626 0.471794 -0.024089 -0.044485 0.003382 -0.002380 3 H 0.397058 -0.024089 0.474382 -0.049692 0.000558 0.002274 4 C 0.438471 -0.044485 -0.049692 5.303576 0.438488 0.407694 5 C -0.112717 0.003382 0.000558 0.438488 5.372983 -0.042405 6 H -0.042400 -0.002380 0.002274 0.407694 -0.042405 0.468786 7 H 0.003382 -0.000062 -0.000042 -0.044484 0.387627 -0.002380 8 H 0.000559 -0.000042 0.001850 -0.049695 0.397060 0.002274 9 C -0.018451 0.000187 0.000460 -0.055783 0.093325 0.000219 10 H 0.000187 0.000000 -0.000011 0.001085 -0.010554 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006377 -0.020983 0.000397 12 C -0.055782 0.001085 -0.006376 -0.052707 -0.055784 0.000010 13 C 0.093358 -0.010554 -0.020987 -0.055781 -0.018451 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000219 0.000004 15 H -0.010555 -0.000291 -0.000563 0.001085 0.000187 -0.000016 16 H -0.020985 -0.000563 0.000958 -0.006376 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018451 0.000187 0.000460 -0.055782 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001085 3 H -0.000042 0.001850 0.000460 -0.000011 -0.000005 -0.006376 4 C -0.044484 -0.049695 -0.055783 0.001085 -0.006377 -0.052707 5 C 0.387627 0.397060 0.093325 -0.010554 -0.020983 -0.055784 6 H -0.002380 0.002274 0.000219 -0.000016 0.000397 0.000010 7 H 0.471784 -0.024087 -0.010553 -0.000292 -0.000563 0.001085 8 H -0.024087 0.474378 -0.020984 -0.000563 0.000958 -0.006378 9 C -0.010553 -0.020984 5.372983 0.387627 0.397059 0.438489 10 H -0.000292 -0.000563 0.387627 0.471784 -0.024087 -0.044483 11 H -0.000563 0.000958 0.397059 -0.024087 0.474377 -0.049695 12 C 0.001085 -0.006378 0.438489 -0.044483 -0.049695 5.303579 13 C 0.000187 0.000460 -0.112718 0.003382 0.000559 0.438471 14 H -0.000016 0.000397 -0.042405 -0.002380 0.002274 0.407694 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001850 -0.049692 13 14 15 16 1 C 0.093358 0.000219 -0.010555 -0.020985 2 H -0.010554 -0.000016 -0.000291 -0.000563 3 H -0.020987 0.000397 -0.000563 0.000958 4 C -0.055781 0.000010 0.001085 -0.006376 5 C -0.018451 0.000219 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042405 0.003382 0.000558 10 H 0.003382 -0.002380 -0.000062 -0.000042 11 H 0.000559 0.002274 -0.000042 0.001850 12 C 0.438471 0.407694 -0.044485 -0.049692 13 C 5.372969 -0.042400 0.387626 0.397058 14 H -0.042400 0.468787 -0.002380 0.002274 15 H 0.387626 -0.002380 0.471794 -0.024089 16 H 0.397058 0.002274 -0.024089 0.474381 Mulliken charges: 1 1 C -0.433398 2 H 0.218419 3 H 0.223828 4 C -0.225030 5 C -0.433396 6 H 0.207323 7 H 0.218424 8 H 0.223829 9 C -0.433395 10 H 0.218425 11 H 0.223828 12 C -0.225030 13 C -0.433397 14 H 0.207322 15 H 0.218420 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 4 C -0.017707 5 C 0.008857 9 C 0.008858 12 C -0.017707 13 C 0.008850 Electronic spatial extent (au): = 569.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3779 YY= -35.6384 ZZ= -36.8765 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3258 ZZ= 2.0878 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6843 YYYY= -308.3131 ZZZZ= -86.4866 XXXY= 0.0000 XXXZ= 13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6489 ZZZY= 0.0000 XXYY= -111.5127 XXZZ= -73.4640 YYZZ= -68.8252 XXYZ= 0.0000 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317464378496D+02 E-N=-1.001832812647D+03 KE= 2.312257317792D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FTS|RHF|3-21G|C6H10|LKB10|21-Oct-2013|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,-0.9830310304,-1.2061648931,0.2343034959|H,-1. 29622409,-2.1255075118,-0.2288332858|H,-0.8532534468,-1.2787188378,1.2 982219863|C,-1.4057707172,0.0003271884,-0.3096144403|C,-0.9825328789,1 .2065791735,0.2344221256|H,-1.7745972923,0.000472271,-1.3202854745|H,- 1.2953304821,2.1261136348,-0.2285996595|H,-0.8526409709,1.2789330822,1 .2983347372|C,0.9829743516,1.206180839,-0.2343436503|H,1.2961386518,2. 1255774819,0.2287029623|H,0.8531248728,1.278610224,-1.2982565707|C,1.4 057107313,-0.0002578667,0.3096683049|C,0.982482343,-1.2065605672,-0.23 42886934|H,1.7745127689,-0.0002908996,1.3203486676|H,1.2952871936,-2.1 260469064,0.2288243597|H,0.8526887657,-1.2790275225,-1.298211435||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.667e-009|RMSF=2. 179e-005|Dipole=-0.0000027,0.0000456,-0.0000011|Quadrupole=-4.0906054, 2.4726839,1.6179215,0.0013288,1.3763957,-0.0002712|PG=C01 [X(C6H10)]|| @ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 18:03:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9830310304,-1.2061648931,0.2343034959 H,0,-1.29622409,-2.1255075118,-0.2288332858 H,0,-0.8532534468,-1.2787188378,1.2982219863 C,0,-1.4057707172,0.0003271884,-0.3096144403 C,0,-0.9825328789,1.2065791735,0.2344221256 H,0,-1.7745972923,0.000472271,-1.3202854745 H,0,-1.2953304821,2.1261136348,-0.2285996595 H,0,-0.8526409709,1.2789330822,1.2983347372 C,0,0.9829743516,1.206180839,-0.2343436503 H,0,1.2961386518,2.1255774819,0.2287029623 H,0,0.8531248728,1.278610224,-1.2982565707 C,0,1.4057107313,-0.0002578667,0.3096683049 C,0,0.982482343,-1.2065605672,-0.2342886934 H,0,1.7745127689,-0.0002908996,1.3203486676 H,0,1.2952871936,-2.1260469064,0.2288243597 H,0,0.8526887657,-1.2790275225,-1.298211435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8122 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0058 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5533 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.891 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4392 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8507 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.53 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1777 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1759 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0073 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8904 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8479 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8139 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5511 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4395 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5505 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4402 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8476 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.814 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0076 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8902 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.5298 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1759 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1777 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8505 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5527 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.44 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.006 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8908 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8122 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0499 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8329 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4809 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4479 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2383 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8328 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.274 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.4681 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.4252 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.468 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2102 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9395 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8327 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.4251 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7362 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.8272 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4519 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0496 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.4862 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2346 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.8428 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.4137 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9497 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.2641 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.4794 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8428 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.4793 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.2229 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.4137 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4527 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.2332 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7361 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0502 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8271 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.4871 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4486 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.736 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.8328 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.2368 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0505 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.4818 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983031 -1.206165 0.234303 2 1 0 -1.296224 -2.125508 -0.228833 3 1 0 -0.853253 -1.278719 1.298222 4 6 0 -1.405771 0.000327 -0.309614 5 6 0 -0.982533 1.206579 0.234422 6 1 0 -1.774597 0.000472 -1.320285 7 1 0 -1.295330 2.126114 -0.228600 8 1 0 -0.852641 1.278933 1.298335 9 6 0 0.982974 1.206181 -0.234344 10 1 0 1.296139 2.125577 0.228703 11 1 0 0.853125 1.278610 -1.298257 12 6 0 1.405711 -0.000258 0.309668 13 6 0 0.982482 -1.206561 -0.234289 14 1 0 1.774513 -0.000291 1.320349 15 1 0 1.295287 -2.126047 0.228824 16 1 0 0.852689 -1.279028 -1.298211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074257 1.801436 0.000000 4 C 1.389309 2.130188 2.127527 0.000000 5 C 2.412744 3.378729 2.706490 1.389298 0.000000 6 H 2.121155 2.437191 3.056433 1.075867 2.121126 7 H 3.378741 4.251621 3.757592 2.130194 1.076000 8 H 2.706451 3.757556 2.557652 2.127507 1.074252 9 C 3.147097 4.036697 3.448944 2.676911 2.020634 10 H 4.036726 5.000141 4.165692 3.479481 2.457017 11 H 3.448814 4.165499 4.024097 2.777414 2.392474 12 C 2.676935 3.479529 2.777520 2.878878 2.676906 13 C 2.020599 2.457030 2.392430 2.676939 3.147097 14 H 3.199637 4.043011 2.922332 3.573651 3.199543 15 H 2.457020 2.631612 2.545153 3.479525 4.036693 16 H 2.392442 2.545177 3.106719 2.777537 3.448948 6 7 8 9 10 6 H 0.000000 7 H 2.437176 0.000000 8 H 3.056409 1.801449 0.000000 9 C 3.199563 2.457027 2.392463 0.000000 10 H 4.042877 2.631509 2.545225 1.075999 0.000000 11 H 2.922165 2.545248 3.106755 1.074252 1.801449 12 C 3.573669 3.479484 2.777399 1.389298 2.130197 13 C 3.199657 4.036729 3.448810 2.412741 3.378740 14 H 4.423701 4.042867 2.922129 2.121126 2.437180 15 H 4.043021 5.000141 4.165494 3.378728 4.251624 16 H 2.922369 4.165698 4.024098 2.706483 3.757586 11 12 13 14 15 11 H 0.000000 12 C 2.127505 0.000000 13 C 2.706443 1.389308 0.000000 14 H 3.056409 1.075867 2.121154 0.000000 15 H 3.757549 2.130190 1.076000 2.437195 0.000000 16 H 2.557638 2.127525 1.074258 3.056433 1.801437 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 -0.977161 -1.206379 0.256632 2 1 0 -1.300639 -2.125792 -0.199239 3 1 0 -0.823154 -1.278893 1.317317 4 6 0 -1.412434 0.000019 -0.277521 5 6 0 -0.977155 1.206365 0.256718 6 1 0 -1.804199 0.000075 -1.279523 7 1 0 -1.300613 2.125829 -0.199062 8 1 0 -0.823064 1.278759 1.317394 9 6 0 0.977158 1.206363 -0.256721 10 1 0 1.300606 2.125830 0.199060 11 1 0 0.823080 1.278752 -1.317399 12 6 0 1.412431 0.000018 0.277526 13 6 0 0.977163 -1.206378 -0.256634 14 1 0 1.804171 0.000074 1.279538 15 1 0 1.300630 -2.125794 0.199237 16 1 0 0.823170 -1.278886 -1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895508 4.0336708 2.4711969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7464378496 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322299 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.08D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.52D-12 7.21D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-12 3.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 9.46D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20670 0.27998 0.28794 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57308 0.57364 0.87995 0.88831 0.89377 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12136 1.14689 1.20028 Alpha virt. eigenvalues -- 1.26115 1.28950 1.29577 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48818 1.61274 1.62748 1.67665 Alpha virt. eigenvalues -- 1.77722 1.95824 2.00058 2.28261 2.30776 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372969 0.387626 0.397058 0.438471 -0.112717 -0.042400 2 H 0.387626 0.471794 -0.024089 -0.044485 0.003382 -0.002380 3 H 0.397058 -0.024089 0.474382 -0.049692 0.000558 0.002274 4 C 0.438471 -0.044485 -0.049692 5.303576 0.438488 0.407694 5 C -0.112717 0.003382 0.000558 0.438488 5.372983 -0.042405 6 H -0.042400 -0.002380 0.002274 0.407694 -0.042405 0.468786 7 H 0.003382 -0.000062 -0.000042 -0.044484 0.387627 -0.002380 8 H 0.000559 -0.000042 0.001850 -0.049695 0.397060 0.002274 9 C -0.018451 0.000187 0.000460 -0.055783 0.093325 0.000219 10 H 0.000187 0.000000 -0.000011 0.001085 -0.010554 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006377 -0.020983 0.000397 12 C -0.055782 0.001085 -0.006376 -0.052707 -0.055784 0.000010 13 C 0.093358 -0.010554 -0.020987 -0.055781 -0.018451 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000219 0.000004 15 H -0.010555 -0.000291 -0.000563 0.001085 0.000187 -0.000016 16 H -0.020985 -0.000563 0.000958 -0.006376 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000559 -0.018451 0.000187 0.000460 -0.055782 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001085 3 H -0.000042 0.001850 0.000460 -0.000011 -0.000005 -0.006376 4 C -0.044484 -0.049695 -0.055783 0.001085 -0.006377 -0.052707 5 C 0.387627 0.397060 0.093325 -0.010554 -0.020983 -0.055784 6 H -0.002380 0.002274 0.000219 -0.000016 0.000397 0.000010 7 H 0.471784 -0.024087 -0.010553 -0.000292 -0.000563 0.001085 8 H -0.024087 0.474378 -0.020984 -0.000563 0.000958 -0.006378 9 C -0.010553 -0.020984 5.372983 0.387627 0.397059 0.438489 10 H -0.000292 -0.000563 0.387627 0.471784 -0.024087 -0.044483 11 H -0.000563 0.000958 0.397059 -0.024087 0.474377 -0.049695 12 C 0.001085 -0.006378 0.438489 -0.044483 -0.049695 5.303579 13 C 0.000187 0.000460 -0.112718 0.003382 0.000559 0.438471 14 H -0.000016 0.000397 -0.042405 -0.002380 0.002274 0.407694 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044485 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001850 -0.049692 13 14 15 16 1 C 0.093358 0.000219 -0.010555 -0.020985 2 H -0.010554 -0.000016 -0.000291 -0.000563 3 H -0.020987 0.000397 -0.000563 0.000958 4 C -0.055781 0.000010 0.001085 -0.006376 5 C -0.018451 0.000219 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112718 -0.042405 0.003382 0.000558 10 H 0.003382 -0.002380 -0.000062 -0.000042 11 H 0.000559 0.002274 -0.000042 0.001850 12 C 0.438471 0.407694 -0.044485 -0.049692 13 C 5.372969 -0.042400 0.387626 0.397058 14 H -0.042400 0.468787 -0.002380 0.002274 15 H 0.387626 -0.002380 0.471794 -0.024089 16 H 0.397058 0.002274 -0.024089 0.474381 Mulliken charges: 1 1 C -0.433398 2 H 0.218419 3 H 0.223828 4 C -0.225030 5 C -0.433396 6 H 0.207323 7 H 0.218424 8 H 0.223829 9 C -0.433395 10 H 0.218425 11 H 0.223828 12 C -0.225030 13 C -0.433397 14 H 0.207322 15 H 0.218420 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 4 C -0.017707 5 C 0.008857 9 C 0.008858 12 C -0.017707 13 C 0.008850 APT charges: 1 1 C 0.084256 2 H 0.017986 3 H -0.009718 4 C -0.212450 5 C 0.084248 6 H 0.027391 7 H 0.018000 8 H -0.009715 9 C 0.084249 10 H 0.018001 11 H -0.009714 12 C -0.212453 13 C 0.084257 14 H 0.027391 15 H 0.017986 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092524 4 C -0.185059 5 C 0.092534 9 C 0.092536 12 C -0.185062 13 C 0.092527 Electronic spatial extent (au): = 569.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3779 YY= -35.6384 ZZ= -36.8765 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3258 ZZ= 2.0878 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6843 YYYY= -308.3131 ZZZZ= -86.4866 XXXY= 0.0000 XXXZ= 13.2319 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6489 ZZZY= 0.0000 XXYY= -111.5127 XXZZ= -73.4640 YYZZ= -68.8252 XXYZ= 0.0000 YYXZ= 4.0256 ZZXY= 0.0000 N-N= 2.317464378496D+02 E-N=-1.001832812635D+03 KE= 2.312257317740D+02 Exact polarizability: 64.157 0.000 70.956 5.796 0.000 49.768 Approx polarizability: 63.860 0.000 69.208 7.390 0.000 45.878 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 --- -817.8634 -0.0009 -0.0004 -0.0001 1.9654 5.7183 Low frequencies --- 8.4181 209.6267 395.9421 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0427982 2.5530358 0.4529861 Diagonal vibrational hyperpolarizability: -0.0007786 -0.0058026 -0.0002512 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 -- -817.8634 209.6267 395.9421 Red. masses -- 9.8844 2.2191 6.7699 Frc consts -- 3.8955 0.0575 0.6253 IR Inten -- 5.8370 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.9493 Depolar (P) -- 0.2640 0.2892 0.3833 Depolar (U) -- 0.4177 0.4487 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1929 421.9296 496.9217 Red. masses -- 4.3771 1.9980 1.8040 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0000 6.3662 0.0000 Raman Activ -- 17.2302 0.0000 3.8873 Depolar (P) -- 0.7500 0.7438 0.5424 Depolar (U) -- 0.8571 0.8531 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9417 574.7171 876.2011 Red. masses -- 1.5775 2.6359 1.6032 Frc consts -- 0.2591 0.5130 0.7252 IR Inten -- 1.2938 0.0000 171.6179 Raman Activ -- 0.0000 36.1940 0.0003 Depolar (P) -- 0.7467 0.7495 0.7231 Depolar (U) -- 0.8550 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6250 905.3385 909.6377 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5707 0.5580 IR Inten -- 0.0045 30.1176 0.0000 Raman Activ -- 9.7573 0.0000 0.7358 Depolar (P) -- 0.7226 0.4140 0.7500 Depolar (U) -- 0.8389 0.5856 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0922 1087.1243 1097.1656 Red. masses -- 1.2973 1.9484 1.2744 Frc consts -- 0.7938 1.3567 0.9039 IR Inten -- 3.5086 0.0000 38.3889 Raman Activ -- 0.0000 36.3585 0.0000 Depolar (P) -- 0.2788 0.1277 0.6374 Depolar (U) -- 0.4360 0.2265 0.7786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3921 1135.2296 1137.1901 Red. masses -- 1.0525 1.7012 1.0261 Frc consts -- 0.7604 1.2917 0.7818 IR Inten -- 0.0000 4.3554 2.7742 Raman Activ -- 3.5525 0.0000 0.0000 Depolar (P) -- 0.7500 0.7103 0.5219 Depolar (U) -- 0.8571 0.8306 0.6859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8953 1221.8663 1247.3427 Red. masses -- 1.2568 1.1709 1.2330 Frc consts -- 1.0048 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9753 12.5728 7.7183 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0913 1367.9298 1391.3866 Red. masses -- 1.3421 1.4600 1.8716 Frc consts -- 1.2696 1.6096 2.1348 IR Inten -- 6.2154 2.9455 0.0000 Raman Activ -- 0.0000 0.0000 23.8424 Depolar (P) -- 0.7469 0.5607 0.2109 Depolar (U) -- 0.8551 0.7186 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.0013 1414.2476 1575.2863 Red. masses -- 1.3657 1.9615 1.4005 Frc consts -- 1.6043 2.3115 2.0476 IR Inten -- 0.0000 1.1717 4.9003 Raman Activ -- 26.1183 0.0003 0.0000 Depolar (P) -- 0.7500 0.7500 0.2858 Depolar (U) -- 0.8571 0.8571 0.4445 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9935 1677.7100 1679.4397 Red. masses -- 1.2441 1.4317 1.2231 Frc consts -- 1.8906 2.3743 2.0325 IR Inten -- 0.0000 0.1994 11.4818 Raman Activ -- 18.2956 0.0000 0.0000 Depolar (P) -- 0.7500 0.6196 0.7469 Depolar (U) -- 0.8571 0.7652 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7142 1731.9457 3299.1003 Red. masses -- 1.2185 2.5153 1.0605 Frc consts -- 2.0279 4.4453 6.8004 IR Inten -- 0.0000 0.0000 19.0001 Raman Activ -- 18.7717 3.3414 0.0194 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 8 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.31 0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6032 3303.8863 3305.9721 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7922 6.8395 6.8070 IR Inten -- 0.0074 0.0008 42.1515 Raman Activ -- 48.5864 148.3220 0.0024 Depolar (P) -- 0.7500 0.2711 0.4325 Depolar (U) -- 0.8571 0.4266 0.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.11 0.31 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.31 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7094 3319.3077 3372.3639 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0497 7.0337 7.4687 IR Inten -- 26.6202 0.0000 6.2381 Raman Activ -- 0.0001 320.8288 0.0018 Depolar (P) -- 0.1965 0.1407 0.5854 Depolar (U) -- 0.3284 0.2468 0.7385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9831 3378.3650 3382.8766 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4883 7.4989 IR Inten -- 0.0001 0.0008 43.3111 Raman Activ -- 124.8103 93.4082 0.0016 Depolar (P) -- 0.6435 0.7500 0.7498 Depolar (U) -- 0.7831 0.8571 0.8570 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 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -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 0.00 -0.06 0.00 -0.16 7 1 0.10 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.10 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.22828 447.41906 730.31058 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22026 0.19359 0.11860 Rotational constants (GHZ): 4.58955 4.03367 2.47120 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.9 (Joules/Mol) 95.76885 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.67 603.12 607.06 714.96 (Kelvin) 759.59 826.89 1260.66 1261.27 1302.58 1308.76 1466.24 1564.13 1578.57 1593.29 1633.34 1636.16 1676.02 1757.99 1794.65 1823.06 1968.14 2001.89 2031.55 2034.78 2266.48 2310.66 2413.85 2416.34 2418.17 2491.88 4746.66 4747.39 4753.55 4756.55 4772.00 4775.74 4852.07 4860.16 4860.71 4867.20 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818327D-57 -57.087073 -131.447843 Total V=0 0.129389D+14 13.111898 30.191262 Vib (Bot) 0.218198D-69 -69.661150 -160.400726 Vib (Bot) 1 0.947618D+00 -0.023367 -0.053804 Vib (Bot) 2 0.451491D+00 -0.345351 -0.795200 Vib (Bot) 3 0.419133D+00 -0.377648 -0.869567 Vib (Bot) 4 0.415544D+00 -0.381383 -0.878168 Vib (Bot) 5 0.331645D+00 -0.479326 -1.103690 Vib (Bot) 6 0.303510D+00 -0.517828 -1.192342 Vib (Bot) 7 0.266544D+00 -0.574231 -1.322215 Vib (V=0) 0.345002D+01 0.537821 1.238379 Vib (V=0) 1 0.157144D+01 0.196297 0.451991 Vib (V=0) 2 0.117368D+01 0.069549 0.160144 Vib (V=0) 3 0.115244D+01 0.061617 0.141878 Vib (V=0) 4 0.115014D+01 0.060749 0.139880 Vib (V=0) 5 0.109999D+01 0.041389 0.095301 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028005 0.064485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128316D+06 5.108280 11.762249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031836 0.000047246 0.000003667 2 1 -0.000023372 0.000014101 0.000002977 3 1 0.000008655 0.000029833 -0.000010474 4 6 -0.000013324 0.000005257 -0.000031286 5 6 0.000022680 -0.000053102 -0.000000336 6 1 0.000006768 -0.000002508 0.000001817 7 1 -0.000024693 -0.000014801 0.000003620 8 1 0.000009988 -0.000026011 -0.000007646 9 6 -0.000023071 -0.000053180 0.000000077 10 1 0.000025234 -0.000014794 -0.000003566 11 1 -0.000010437 -0.000025760 0.000007832 12 6 0.000013387 0.000005375 0.000031784 13 6 -0.000032145 0.000047071 -0.000004025 14 1 -0.000006265 -0.000002488 -0.000002190 15 1 0.000023932 0.000014143 -0.000002915 16 1 -0.000009172 0.000029618 0.000010663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053180 RMS 0.000021790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074936 RMS 0.000021448 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04510 0.04663 Eigenvalues --- 0.04986 0.05229 0.06163 0.06299 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07151 0.08319 Eigenvalues --- 0.08361 0.08700 0.10405 0.12717 0.13935 Eigenvalues --- 0.16257 0.17251 0.18074 0.36646 0.38829 Eigenvalues --- 0.38924 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39638 0.39714 0.39820 0.39821 0.47150 Eigenvalues --- 0.51463 0.54384 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R13 R12 1 0.55167 -0.55167 0.14749 0.14749 -0.14749 R5 D33 D16 D38 D1 1 -0.14749 -0.11264 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041984 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.62541 -0.00007 0.00000 -0.00008 -0.00008 2.62534 R4 3.81838 -0.00002 0.00000 -0.00032 -0.00032 3.81806 R5 2.62539 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R9 3.81844 -0.00001 0.00000 -0.00038 -0.00038 3.81806 R10 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R11 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R12 2.62539 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.62541 -0.00007 0.00000 -0.00008 -0.00008 2.62534 R14 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R15 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 A2 2.07704 -0.00003 0.00000 0.00003 0.00003 2.07708 A3 1.75499 0.00002 0.00000 0.00030 0.00030 1.75528 A4 2.07504 0.00001 0.00000 -0.00030 -0.00030 2.07474 A5 1.68318 -0.00001 0.00000 -0.00002 -0.00002 1.68316 A6 1.77763 0.00001 0.00000 -0.00001 -0.00001 1.77762 A7 2.10365 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A8 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A9 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A10 2.07707 -0.00003 0.00000 0.00001 0.00001 2.07708 A11 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A12 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A13 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A14 1.75495 0.00002 0.00000 0.00034 0.00034 1.75528 A15 1.68319 -0.00001 0.00000 -0.00003 -0.00003 1.68316 A16 1.75494 0.00002 0.00000 0.00035 0.00035 1.75528 A17 1.68320 -0.00002 0.00000 -0.00004 -0.00004 1.68316 A18 1.77758 0.00001 0.00000 0.00005 0.00005 1.77762 A19 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A20 2.07707 -0.00003 0.00000 0.00000 0.00000 2.07708 A21 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A22 2.10364 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A23 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A24 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A25 1.77763 0.00001 0.00000 0.00000 0.00000 1.77762 A26 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A27 1.68319 -0.00001 0.00000 -0.00003 -0.00003 1.68316 A28 2.07705 -0.00003 0.00000 0.00003 0.00003 2.07708 A29 2.07504 0.00001 0.00000 -0.00029 -0.00029 2.07474 A30 1.98640 0.00001 0.00000 0.00011 0.00011 1.98651 D1 -3.10208 -0.00001 0.00000 -0.00060 -0.00060 -3.10268 D2 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D3 0.62540 0.00000 0.00000 -0.00037 -0.00037 0.62503 D4 -2.87073 0.00000 0.00000 -0.00030 -0.00030 -2.87103 D5 -1.19464 0.00001 0.00000 -0.00023 -0.00023 -1.19487 D6 1.59241 0.00001 0.00000 -0.00016 -0.00016 1.59224 D7 3.10377 0.00001 0.00000 0.00077 0.00077 3.10453 D8 -1.03453 -0.00001 0.00000 0.00091 0.00091 -1.03362 D9 0.98555 0.00001 0.00000 0.00109 0.00109 0.98664 D10 -1.15934 0.00003 0.00000 0.00095 0.00095 -1.15839 D11 0.98555 0.00001 0.00000 0.00109 0.00109 0.98664 D12 3.00563 0.00002 0.00000 0.00126 0.00126 3.00690 D13 0.95888 0.00003 0.00000 0.00062 0.00062 0.95950 D14 3.10377 0.00001 0.00000 0.00077 0.00077 3.10453 D15 -1.15934 0.00003 0.00000 0.00094 0.00094 -1.15839 D16 3.10208 0.00001 0.00000 0.00060 0.00060 3.10268 D17 -0.62530 0.00000 0.00000 0.00027 0.00027 -0.62503 D18 1.19471 -0.00001 0.00000 0.00016 0.00016 1.19487 D19 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D20 2.87083 0.00000 0.00000 0.00021 0.00021 2.87103 D21 -1.59234 -0.00001 0.00000 0.00010 0.00010 -1.59224 D22 -3.10394 -0.00001 0.00000 -0.00059 -0.00059 -3.10453 D23 1.15914 -0.00002 0.00000 -0.00074 -0.00074 1.15839 D24 -0.95905 -0.00003 0.00000 -0.00045 -0.00045 -0.95950 D25 1.03435 0.00001 0.00000 -0.00074 -0.00074 1.03362 D26 -0.98575 0.00000 0.00000 -0.00089 -0.00089 -0.98664 D27 -3.10394 -0.00001 0.00000 -0.00059 -0.00059 -3.10453 D28 -0.98575 -0.00001 0.00000 -0.00089 -0.00089 -0.98664 D29 -3.00586 -0.00002 0.00000 -0.00104 -0.00104 -3.00690 D30 1.15914 -0.00002 0.00000 -0.00074 -0.00074 1.15839 D31 1.19472 -0.00001 0.00000 0.00015 0.00015 1.19487 D32 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D33 3.10208 0.00001 0.00000 0.00060 0.00060 3.10268 D34 0.31504 0.00001 0.00000 0.00053 0.00053 0.31556 D35 -0.62530 0.00000 0.00000 0.00027 0.00027 -0.62503 D36 2.87084 0.00000 0.00000 0.00019 0.00019 2.87103 D37 -1.19465 0.00001 0.00000 -0.00022 -0.00022 -1.19487 D38 -3.10208 -0.00001 0.00000 -0.00061 -0.00061 -3.10268 D39 0.62540 0.00000 0.00000 -0.00037 -0.00037 0.62503 D40 1.59238 0.00001 0.00000 -0.00014 -0.00014 1.59224 D41 -0.31504 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D42 -2.87075 0.00000 0.00000 -0.00029 -0.00029 -2.87103 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-1.787864D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8122 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0058 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5533 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.891 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4392 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8507 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.53 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1777 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1759 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0073 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8479 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8139 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5511 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4395 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5505 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4402 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8476 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.814 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0076 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5298 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1759 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1777 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8505 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5527 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.44 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.006 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8908 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0499 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8329 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4809 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4479 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2383 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8328 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.274 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.4681 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.4252 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.468 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2102 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9395 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8327 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.4251 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7362 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8272 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4519 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0496 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4862 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2346 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8428 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.4137 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9497 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2641 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.4794 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8428 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.4793 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2229 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.4137 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4527 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2332 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7361 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0502 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8271 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4871 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4486 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.736 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8328 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.2368 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0505 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RHF|3-21G|C6H10|LKB10|21-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.9830310304,-1.2061648931,0.2343034959|H,-1. 29622409,-2.1255075118,-0.2288332858|H,-0.8532534468,-1.2787188378,1.2 982219863|C,-1.4057707172,0.0003271884,-0.3096144403|C,-0.9825328789,1 .2065791735,0.2344221256|H,-1.7745972923,0.000472271,-1.3202854745|H,- 1.2953304821,2.1261136348,-0.2285996595|H,-0.8526409709,1.2789330822,1 .2983347372|C,0.9829743516,1.206180839,-0.2343436503|H,1.2961386518,2. 1255774819,0.2287029623|H,0.8531248728,1.278610224,-1.2982565707|C,1.4 057107313,-0.0002578667,0.3096683049|C,0.982482343,-1.2065605672,-0.23 42886934|H,1.7745127689,-0.0002908996,1.3203486676|H,1.2952871936,-2.1 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KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 18:03:25 2013.