Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3528. 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 10-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBe rnyNE.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 -1.20098 -0.31205 1.54162 H -1.27427 0.75923 1.52093 H -2.11066 -0.87177 1.4475 C 0.0267 -0.94477 1.68495 H 0.03908 -2.02025 1.69894 C 1.23945 -0.28045 1.81139 H 1.28807 0.79241 1.80418 H 2.16174 -0.81646 1.91978 C -1.21267 -0.29571 -0.66486 H -1.23834 -1.36936 -0.67277 H -2.14593 0.22195 -0.76841 C -0.01473 0.39251 -0.52564 H -0.05008 1.46757 -0.52464 C 1.22582 -0.2158 -0.38761 H 1.32196 -1.28545 -0.38168 H 2.12307 0.36185 -0.28305 Add virtual bond connecting atoms C9 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.43D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.33D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.2066 calc D2E/DXDY, step= 0.0026 ! ! R5 R(3,10) 2.3461 estimate D2E/DX2 ! ! R6 R(4,5) 1.0756 estimate D2E/DX2 ! ! R7 R(4,6) 1.3885 estimate D2E/DX2 ! ! R8 R(6,7) 1.074 estimate D2E/DX2 ! ! R9 R(6,8) 1.0722 estimate D2E/DX2 ! ! R10 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(7,16) 2.2889 estimate D2E/DX2 ! ! R12 R(9,10) 1.074 estimate D2E/DX2 ! ! R13 R(9,11) 1.0722 estimate D2E/DX2 ! ! R14 R(9,12) 1.3885 estimate D2E/DX2 ! ! R15 R(12,13) 1.0756 estimate D2E/DX2 ! ! R16 R(12,14) 1.3885 estimate D2E/DX2 ! ! R17 R(14,15) 1.074 estimate D2E/DX2 ! ! R18 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,9) 88.4522 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.4197 estimate D2E/DX2 ! ! A5 A(3,1,9) 84.9279 estimate D2E/DX2 ! ! A6 A(4,1,9) 96.3886 estimate D2E/DX2 ! ! A7 A(1,3,10) 82.7962 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A9 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A10 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A11 A(4,6,7) 121.1212 estimate D2E/DX2 ! ! A12 A(4,6,8) 121.4197 estimate D2E/DX2 ! ! A13 A(4,6,14) 85.275 estimate D2E/DX2 ! ! A14 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A15 A(7,6,14) 87.949 estimate D2E/DX2 ! ! A16 A(8,6,14) 96.9531 estimate D2E/DX2 ! ! A17 A(6,7,16) 80.4871 estimate D2E/DX2 ! ! A18 A(1,9,10) 90.0053 estimate D2E/DX2 ! ! A19 A(1,9,11) 96.0133 estimate D2E/DX2 ! ! A20 A(1,9,12) 84.1942 estimate D2E/DX2 ! ! A21 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A22 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A23 A(11,9,12) 121.4197 estimate D2E/DX2 ! ! A24 A(3,10,9) 77.8896 estimate D2E/DX2 ! ! A25 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A26 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A27 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A28 A(6,14,12) 96.7631 estimate D2E/DX2 ! ! A29 A(6,14,15) 87.9742 estimate D2E/DX2 ! ! A30 A(6,14,16) 85.0188 estimate D2E/DX2 ! ! A31 A(12,14,15) 121.1212 estimate D2E/DX2 ! ! A32 A(12,14,16) 121.4197 estimate D2E/DX2 ! ! A33 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! A34 A(7,16,14) 83.3962 estimate D2E/DX2 ! ! D1 D(2,1,3,10) 108.3637 estimate D2E/DX2 ! ! D2 D(4,1,3,10) -71.6363 estimate D2E/DX2 ! ! D3 D(9,1,3,10) 22.7616 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,5) -87.9455 estimate D2E/DX2 ! ! D9 D(9,1,4,6) 92.0545 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.7234 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -57.0988 estimate D2E/DX2 ! ! D12 D(2,1,9,12) 63.9775 estimate D2E/DX2 ! ! D13 D(3,1,9,10) -56.9811 estimate D2E/DX2 ! ! D14 D(3,1,9,11) 60.6435 estimate D2E/DX2 ! ! D15 D(3,1,9,12) -178.2802 estimate D2E/DX2 ! ! D16 D(4,1,9,10) 64.129 estimate D2E/DX2 ! ! D17 D(4,1,9,11) -178.2464 estimate D2E/DX2 ! ! D18 D(4,1,9,12) -57.1701 estimate D2E/DX2 ! ! D19 D(1,3,10,9) -54.0781 estimate D2E/DX2 ! ! D20 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D21 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D22 D(1,4,6,14) -84.7299 estimate D2E/DX2 ! ! D23 D(5,4,6,7) -180.0 estimate D2E/DX2 ! ! D24 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,4,6,14) 95.2701 estimate D2E/DX2 ! ! D26 D(4,6,7,16) -105.8787 estimate D2E/DX2 ! ! D27 D(8,6,7,16) 74.1213 estimate D2E/DX2 ! ! D28 D(14,6,7,16) -22.6499 estimate D2E/DX2 ! ! D29 D(4,6,14,12) 54.829 estimate D2E/DX2 ! ! D30 D(4,6,14,15) -66.2756 estimate D2E/DX2 ! ! D31 D(4,6,14,16) 175.9342 estimate D2E/DX2 ! ! D32 D(7,6,14,12) -66.6311 estimate D2E/DX2 ! ! D33 D(7,6,14,15) 172.2643 estimate D2E/DX2 ! ! D34 D(7,6,14,16) 54.474 estimate D2E/DX2 ! ! D35 D(8,6,14,12) 175.952 estimate D2E/DX2 ! ! D36 D(8,6,14,15) 54.8473 estimate D2E/DX2 ! ! D37 D(8,6,14,16) -62.9429 estimate D2E/DX2 ! ! D38 D(6,7,16,14) 52.6473 estimate D2E/DX2 ! ! D39 D(1,9,10,3) 22.9796 estimate D2E/DX2 ! ! D40 D(11,9,10,3) -73.8033 estimate D2E/DX2 ! ! D41 D(12,9,10,3) 106.1967 estimate D2E/DX2 ! ! D42 D(1,9,12,13) -93.5132 estimate D2E/DX2 ! ! D43 D(1,9,12,14) 86.4868 estimate D2E/DX2 ! ! D44 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D45 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -180.0 estimate D2E/DX2 ! ! D48 D(9,12,14,6) -91.7201 estimate D2E/DX2 ! ! D49 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D50 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D51 D(13,12,14,6) 88.2799 estimate D2E/DX2 ! ! D52 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D53 D(13,12,14,16) 0.0 estimate D2E/DX2 ! ! D54 D(6,14,16,7) -22.5924 estimate D2E/DX2 ! ! D55 D(12,14,16,7) 72.2998 estimate D2E/DX2 ! ! D56 D(15,14,16,7) -107.7002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.200978 -0.312047 1.541624 2 1 0 -1.274274 0.759232 1.520935 3 1 0 -2.110657 -0.871772 1.447498 4 6 0 0.026700 -0.944766 1.684947 5 1 0 0.039077 -2.020247 1.698942 6 6 0 1.239451 -0.280451 1.811393 7 1 0 1.288071 0.792407 1.804181 8 1 0 2.161740 -0.816457 1.919776 9 6 0 -1.212666 -0.295708 -0.664855 10 1 0 -1.238345 -1.369356 -0.672769 11 1 0 -2.145926 0.221950 -0.768409 12 6 0 -0.014735 0.392511 -0.525637 13 1 0 -0.050078 1.467574 -0.524645 14 6 0 1.225821 -0.215797 -0.387615 15 1 0 1.321962 -1.285452 -0.381679 16 1 0 2.123072 0.361849 -0.283051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 2.735712 2.578166 3.801062 2.150126 3.079300 8 H 3.421302 3.801062 4.298778 2.151745 2.450220 9 C 2.206570 2.427833 2.366490 2.734753 3.182520 10 H 2.454146 3.056880 2.346072 2.709140 2.771368 11 H 2.552318 2.507896 2.471380 3.478575 3.986165 12 C 2.485386 2.430922 3.143973 2.583933 3.282232 13 H 2.959913 2.486926 3.688885 3.272243 4.137292 14 C 3.101706 3.292981 3.863940 2.502958 3.003018 15 H 3.318409 3.813281 3.911508 2.462664 2.552391 16 H 3.851348 3.867071 4.737202 3.158327 3.734396 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 3.484956 3.678834 4.282303 0.000000 10 H 3.673723 4.146236 4.311330 1.073983 0.000000 11 H 4.285856 4.328507 5.182723 1.072226 1.834422 12 C 2.736342 2.699124 3.489799 1.388549 2.150126 13 H 3.189913 2.769462 4.010503 2.116704 3.079300 14 C 2.200000 2.413363 2.561404 2.455497 2.735712 15 H 2.413793 3.016062 2.494370 2.735712 2.578166 16 H 2.362208 2.288917 2.498469 3.421302 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 3.801062 2.150126 3.079300 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072226 1.834422 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 0.243120 -1.502566 -0.290320 2 1 0 0.453758 -1.289366 -1.321639 3 1 0 0.899176 -2.181256 0.218244 4 6 0 -0.838454 -0.919711 0.356630 5 1 0 -1.000454 -1.170374 1.390039 6 6 0 -1.724657 -0.034555 -0.242713 7 1 0 -1.612323 0.251982 -1.271654 8 1 0 -2.545762 0.388753 0.301588 9 6 0 1.721941 0.037046 0.267926 10 1 0 1.602715 -0.223585 1.302961 11 1 0 2.545440 -0.401308 -0.260621 12 6 0 0.841317 0.908789 -0.358678 13 1 0 1.010158 1.133348 -1.396982 14 6 0 -0.242930 1.509713 0.266915 15 1 0 -0.460315 1.322652 1.301899 16 1 0 -0.894409 2.176854 -0.262392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7321164 3.8635372 2.4938993 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 231.6812121311 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= 9.71D-03 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=4724642. 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) = -231.566022814 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.18005 -11.17872 -11.16279 -11.16127 -11.15435 Alpha occ. eigenvalues -- -11.15346 -1.10039 -1.02695 -0.95210 -0.87259 Alpha occ. eigenvalues -- -0.76133 -0.75718 -0.65370 -0.63986 -0.61550 Alpha occ. eigenvalues -- -0.58152 -0.54017 -0.51960 -0.50031 -0.49993 Alpha occ. eigenvalues -- -0.48547 -0.29592 -0.27099 Alpha virt. eigenvalues -- 0.12912 0.19970 0.26799 0.27573 0.27935 Alpha virt. eigenvalues -- 0.29542 0.33421 0.33751 0.36628 0.37550 Alpha virt. eigenvalues -- 0.38409 0.39028 0.42681 0.52763 0.55508 Alpha virt. eigenvalues -- 0.57890 0.60940 0.88404 0.88498 0.92350 Alpha virt. eigenvalues -- 0.95044 0.96301 1.00466 1.04394 1.05031 Alpha virt. eigenvalues -- 1.06057 1.09044 1.13241 1.13960 1.19357 Alpha virt. eigenvalues -- 1.21610 1.29568 1.30697 1.32223 1.34936 Alpha virt. eigenvalues -- 1.35953 1.37151 1.41907 1.42227 1.42883 Alpha virt. eigenvalues -- 1.48656 1.57031 1.60530 1.64081 1.72871 Alpha virt. eigenvalues -- 1.78918 1.84012 2.14105 2.18156 2.25970 Alpha virt. eigenvalues -- 2.77024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387163 0.402387 0.393501 0.466887 -0.037686 -0.094560 2 H 0.402387 0.464648 -0.020228 -0.051422 0.001861 0.001700 3 H 0.393501 -0.020228 0.456527 -0.046242 -0.001341 0.002369 4 C 0.466887 -0.051422 -0.046242 5.352888 0.405070 0.454024 5 H -0.037686 0.001861 -0.001341 0.405070 0.453974 -0.039565 6 C -0.094560 0.001700 0.002369 0.454024 -0.039565 5.331943 7 H 0.001883 0.001383 0.000004 -0.049697 0.001824 0.397225 8 H 0.002344 0.000011 -0.000044 -0.046348 -0.001263 0.390347 9 C 0.046399 -0.015447 -0.007838 -0.041644 0.000317 -0.007982 10 H -0.011814 0.000894 -0.000963 -0.002070 0.000572 0.000206 11 H -0.004262 -0.000147 -0.000730 0.000862 -0.000003 0.000008 12 C -0.083023 -0.007272 0.000171 -0.100358 0.000929 -0.041418 13 H 0.000169 0.000527 -0.000003 0.000955 0.000003 0.000387 14 C -0.028893 0.000871 0.000302 -0.080242 0.000420 0.046171 15 H 0.000861 0.000018 -0.000010 -0.006739 0.000492 -0.015342 16 H 0.000320 -0.000012 -0.000001 0.000314 -0.000009 -0.008461 7 8 9 10 11 12 1 C 0.001883 0.002344 0.046399 -0.011814 -0.004262 -0.083023 2 H 0.001383 0.000011 -0.015447 0.000894 -0.000147 -0.007272 3 H 0.000004 -0.000044 -0.007838 -0.000963 -0.000730 0.000171 4 C -0.049697 -0.046348 -0.041644 -0.002070 0.000862 -0.100358 5 H 0.001824 -0.001263 0.000317 0.000572 -0.000003 0.000929 6 C 0.397225 0.390347 -0.007982 0.000206 0.000008 -0.041418 7 H 0.454338 -0.020634 0.000210 0.000009 0.000000 -0.002418 8 H -0.020634 0.452839 0.000006 0.000000 0.000000 0.000879 9 C 0.000210 0.000006 5.328147 0.396316 0.390002 0.455141 10 H 0.000009 0.000000 0.396316 0.452946 -0.020579 -0.049475 11 H 0.000000 0.000000 0.390002 -0.020579 0.452509 -0.046499 12 C -0.002418 0.000879 0.455141 -0.049475 -0.046499 5.358951 13 H 0.000575 -0.000003 -0.039750 0.001824 -0.001246 0.404987 14 C -0.013447 -0.004113 -0.094216 0.001804 0.002348 0.465635 15 H 0.000972 -0.000249 0.001692 0.001391 0.000011 -0.051517 16 H -0.001232 -0.000662 0.002377 0.000004 -0.000044 -0.046645 13 14 15 16 1 C 0.000169 -0.028893 0.000861 0.000320 2 H 0.000527 0.000871 0.000018 -0.000012 3 H -0.000003 0.000302 -0.000010 -0.000001 4 C 0.000955 -0.080242 -0.006739 0.000314 5 H 0.000003 0.000420 0.000492 -0.000009 6 C 0.000387 0.046171 -0.015342 -0.008461 7 H 0.000575 -0.013447 0.000972 -0.001232 8 H -0.000003 -0.004113 -0.000249 -0.000662 9 C -0.039750 -0.094216 0.001692 0.002377 10 H 0.001824 0.001804 0.001391 0.000004 11 H -0.001246 0.002348 0.000011 -0.000044 12 C 0.404987 0.465635 -0.051517 -0.046645 13 H 0.453863 -0.037635 0.001862 -0.001347 14 C -0.037635 5.387879 0.402508 0.394120 15 H 0.001862 0.402508 0.464150 -0.020255 16 H -0.001347 0.394120 -0.020255 0.458002 Mulliken charges: 1 1 C -0.441675 2 H 0.220228 3 H 0.224527 4 C -0.256240 5 H 0.214405 6 C -0.417051 7 H 0.229005 8 H 0.226891 9 C -0.413731 10 H 0.228933 11 H 0.227770 12 C -0.258069 13 H 0.214833 14 C -0.443510 15 H 0.220155 16 H 0.223530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003081 4 C -0.041835 6 C 0.038844 9 C 0.042972 12 C -0.043236 14 C 0.000174 Electronic spatial extent (au): = 567.8942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0371 Y= -0.0250 Z= 0.0071 Tot= 0.0453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2921 YY= -43.5802 ZZ= -36.3625 XY= -5.6724 XZ= -1.1461 YZ= -2.0514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1195 YY= -4.1686 ZZ= 3.0491 XY= -5.6724 XZ= -1.1461 YZ= -2.0514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1556 YYY= -0.2871 ZZZ= 0.0478 XYY= 0.0132 XXY= -0.0371 XXZ= 0.1577 XZZ= 0.0445 YZZ= 0.0706 YYZ= 0.0417 XYZ= 0.0884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.2891 YYYY= -336.2940 ZZZZ= -91.3590 XXXY= -24.6966 XXXZ= -9.1698 YYYX= -22.9374 YYYZ= -10.8128 ZZZX= -2.2523 ZZZY= -4.3571 XXYY= -119.4507 XXZZ= -76.1641 YYZZ= -68.0139 XXYZ= -2.6998 YYXZ= -0.8746 ZZXY= -2.7442 N-N= 2.316812121311D+02 E-N=-1.001565685843D+03 KE= 2.311995555839D+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 0.013644754 -0.014027651 -0.025186053 2 1 -0.003138120 -0.003366643 0.015907436 3 1 -0.001331801 0.000329466 0.014359669 4 6 -0.014419729 0.002927838 0.072435613 5 1 0.000403207 -0.000072680 -0.000768845 6 6 -0.023819124 -0.008113435 -0.041010568 7 1 -0.001155686 -0.002382019 0.015648175 8 1 -0.000843095 0.000242825 0.005575745 9 6 0.023496777 0.010279458 0.041013180 10 1 0.001016547 0.002414801 -0.013647898 11 1 0.000945496 -0.000093379 -0.006103698 12 6 0.014873662 -0.002528309 -0.073486967 13 1 -0.000469509 0.000032276 0.000660539 14 6 -0.013414960 0.011091075 0.025481460 15 1 0.002910624 0.003498936 -0.016283633 16 1 0.001300958 -0.000232560 -0.014594155 ------------------------------------------------------------------- Cartesian Forces: Max 0.073486967 RMS 0.020007909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021114659 RMS 0.007711466 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00041538 RMS(Int)= 0.00028820 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00028820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200928 -0.312116 1.542476 2 1 0 -1.274209 0.759169 1.522007 3 1 0 -2.110597 -0.871882 1.447972 4 6 0 0.026746 -0.944852 1.685383 5 1 0 0.039152 -2.020335 1.699190 6 6 0 1.239479 -0.280506 1.811563 7 1 0 1.288076 0.792385 1.804393 8 1 0 2.161801 -0.816500 1.919730 9 6 0 -1.212714 -0.295631 -0.665698 10 1 0 -1.238486 -1.369207 -0.673137 11 1 0 -2.145949 0.222038 -0.769423 12 6 0 -0.014764 0.392556 -0.526195 13 1 0 -0.050083 1.467620 -0.525310 14 6 0 1.225778 -0.215753 -0.387682 15 1 0 1.321935 -1.285406 -0.381704 16 1 0 2.122996 0.361889 -0.282927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072272 1.834490 0.000000 4 C 1.388510 2.150084 2.151726 0.000000 5 H 2.116688 3.079278 2.450199 1.075644 0.000000 6 C 2.455401 2.735579 3.421248 1.388523 2.116700 7 H 2.735628 2.578012 3.801026 2.150141 3.079330 8 H 3.421209 3.800932 4.298722 2.151709 2.450204 9 C 2.208267 2.429494 2.367670 2.735934 3.183468 10 H 2.455156 3.057763 2.346702 2.709891 2.772050 11 H 2.554067 2.509799 2.472802 3.479699 3.987098 12 C 2.486553 2.432229 3.144623 2.584852 3.282878 13 H 2.961020 2.488352 3.689557 3.273085 4.137897 14 C 3.102209 3.293527 3.864134 2.503370 3.003271 15 H 3.318825 3.813707 3.911648 2.462994 2.552601 16 H 3.851603 3.867379 4.737247 3.158493 3.734459 6 7 8 9 10 6 C 0.000000 7 H 1.074016 0.000000 8 H 1.072226 1.834451 0.000000 9 C 3.485728 3.679549 4.282884 0.000000 10 H 3.674141 4.146583 4.311658 1.073911 0.000000 11 H 4.286626 4.329244 5.183321 1.072226 1.834344 12 C 2.737015 2.699796 3.490244 1.388577 2.150092 13 H 3.190594 2.770222 4.010967 2.116712 3.079243 14 C 2.200241 2.413590 2.561482 2.455589 2.735788 15 H 2.413927 3.016187 2.494363 2.735827 2.578315 16 H 2.362236 2.288957 2.498360 3.421375 3.801120 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.450249 1.075644 0.000000 14 C 3.421393 1.388586 2.116721 0.000000 15 H 3.801175 2.150163 3.079319 1.073983 0.000000 16 H 4.298852 2.151776 2.450237 1.072214 1.834404 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 0.239793 -1.503599 -0.290376 2 1 0 0.450587 -1.291000 -1.321787 3 1 0 0.894904 -2.183163 0.218337 4 6 0 -0.840414 -0.918471 0.356725 5 1 0 -1.002690 -1.168613 1.390216 6 6 0 -1.724874 -0.031595 -0.242590 7 1 0 -1.612101 0.254622 -1.271605 8 1 0 -2.545061 0.393403 0.301779 9 6 0 1.722630 0.034554 0.267946 10 1 0 1.602767 -0.226161 1.302811 11 1 0 2.545405 -0.405178 -0.260584 12 6 0 0.843321 0.907631 -0.358710 13 1 0 1.012549 1.131898 -1.397014 14 6 0 -0.240123 1.510196 0.266780 15 1 0 -0.457813 1.323587 1.301781 16 1 0 -0.890544 2.178305 -0.262584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311869 3.8615296 2.4928161 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 231.6507640287 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000028 0.000899 Ang= 0.10 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=4724612. 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) = -231.566107104 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.013704350 -0.014086322 -0.025140465 2 1 -0.003129718 -0.003366870 0.015835152 3 1 -0.001302859 0.000350930 0.014328957 4 6 -0.014620473 0.002965560 0.072269617 5 1 0.000405516 -0.000071555 -0.000772703 6 6 -0.023685631 -0.008011907 -0.041132432 7 1 -0.001159613 -0.002402836 0.015654817 8 1 -0.000839938 0.000247778 0.005585909 9 6 0.023606158 0.010401352 0.040987418 10 1 0.001021128 0.002355506 -0.013625540 11 1 0.000946977 -0.000087655 -0.006073653 12 6 0.014637502 -0.002612657 -0.073291078 13 1 -0.000469968 0.000032164 0.000657664 14 6 -0.013335031 0.011017979 0.025618243 15 1 0.002908988 0.003495644 -0.016283693 16 1 0.001312614 -0.000227110 -0.014618210 ------------------------------------------------------------------- Cartesian Forces: Max 0.073291078 RMS 0.019984546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021225119 RMS 0.007694894 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00041505 RMS(Int)= 0.00028824 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00028824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200934 -0.312099 1.541691 2 1 0 -1.274243 0.759179 1.520963 3 1 0 -2.110580 -0.871821 1.447375 4 6 0 0.026731 -0.944822 1.685505 5 1 0 0.039077 -2.020302 1.699609 6 6 0 1.239499 -0.280543 1.812234 7 1 0 1.288200 0.792263 1.804535 8 1 0 2.161764 -0.816556 1.920794 9 6 0 -1.212697 -0.295646 -0.665028 10 1 0 -1.238355 -1.369326 -0.672989 11 1 0 -2.145986 0.222004 -0.768363 12 6 0 -0.014781 0.392601 -0.526072 13 1 0 -0.050152 1.467663 -0.524888 14 6 0 1.225773 -0.215716 -0.388465 15 1 0 1.321902 -1.285373 -0.382748 16 1 0 2.123015 0.361963 -0.283517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072213 1.834403 0.000000 4 C 1.388589 2.150168 2.151774 0.000000 5 H 2.116724 3.079324 2.450236 1.075644 0.000000 6 C 2.455585 2.735829 3.421368 1.388572 2.116709 7 H 2.735779 2.578298 3.801111 2.150101 3.079259 8 H 3.421393 3.801177 4.298849 2.151785 2.450250 9 C 2.206811 2.427962 2.366520 2.735437 3.183219 10 H 2.454371 3.057000 2.346110 2.709823 2.772151 11 H 2.552398 2.507888 2.471275 3.479029 3.986643 12 C 2.485800 2.431250 3.144143 2.584858 3.283086 13 H 2.960169 2.487138 3.688953 3.272893 4.137904 14 C 3.102208 3.293390 3.864199 2.504126 3.004135 15 H 3.318950 3.813696 3.911817 2.463963 2.553815 16 H 3.851542 3.867207 4.737250 3.158978 3.735073 6 7 8 9 10 6 C 0.000000 7 H 1.073938 0.000000 8 H 1.072226 1.834374 0.000000 9 C 3.485731 3.679235 4.283084 0.000000 10 H 3.674444 4.146573 4.312084 1.074016 0.000000 11 H 4.286437 4.328814 5.183327 1.072226 1.834454 12 C 2.737520 2.699855 3.490925 1.388523 2.150141 13 H 3.190856 2.770120 4.011432 2.116698 3.079329 14 C 2.201696 2.414367 2.563155 2.455405 2.735635 15 H 2.415454 3.016938 2.496290 2.735587 2.578023 16 H 2.363385 2.289549 2.499879 3.421253 3.801034 11 12 13 14 15 11 H 0.000000 12 C 2.151707 0.000000 13 H 2.450198 1.075644 0.000000 14 C 3.421210 1.388510 2.116686 0.000000 15 H 3.800938 2.150084 3.079276 1.073983 0.000000 16 H 4.298724 2.151730 2.450201 1.072273 1.834488 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 0.240311 -1.503049 -0.290197 2 1 0 0.451310 -1.290279 -1.321530 3 1 0 0.895275 -2.182732 0.218424 4 6 0 -0.840492 -0.918557 0.356652 5 1 0 -1.002934 -1.168957 1.390055 6 6 0 -1.725338 -0.032040 -0.242737 7 1 0 -1.612289 0.254610 -1.271520 8 1 0 -2.545749 0.392641 0.301542 9 6 0 1.722166 0.034075 0.267813 10 1 0 1.602541 -0.226234 1.302917 11 1 0 2.544719 -0.405971 -0.260802 12 6 0 0.843268 0.907541 -0.358758 13 1 0 1.012347 1.131575 -1.397137 14 6 0 -0.239582 1.510746 0.266973 15 1 0 -0.457090 1.324289 1.302041 16 1 0 -0.890132 2.178758 -0.262473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311910 3.8615291 2.4928090 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 231.6506558091 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000004 0.000005 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=4724612. 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) = -231.566106854 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.013566843 -0.013956966 -0.025324030 2 1 -0.003135291 -0.003363672 0.015906999 3 1 -0.001344095 0.000324492 0.014384092 4 6 -0.014189580 0.003007663 0.072240520 5 1 0.000403111 -0.000072347 -0.000765691 6 6 -0.023926974 -0.008216573 -0.040982812 7 1 -0.001157941 -0.002343026 0.015619676 8 1 -0.000844639 0.000237581 0.005547403 9 6 0.023364711 0.010174253 0.041135460 10 1 0.001019771 0.002436843 -0.013654867 11 1 0.000942369 -0.000098461 -0.006114406 12 6 0.015074571 -0.002560235 -0.073318566 13 1 -0.000471712 0.000031165 0.000664026 14 6 -0.013475607 0.011154639 0.025435525 15 1 0.002903037 0.003498948 -0.016209731 16 1 0.001271424 -0.000254301 -0.014563597 ------------------------------------------------------------------- Cartesian Forces: Max 0.073318566 RMS 0.019983573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021025309 RMS 0.007694740 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01005 0.01825 0.01987 0.02240 0.02887 Eigenvalues --- 0.03240 0.03300 0.03446 0.03798 0.04027 Eigenvalues --- 0.04553 0.04616 0.05244 0.05636 0.06832 Eigenvalues --- 0.07053 0.07702 0.07958 0.07991 0.08153 Eigenvalues --- 0.08323 0.08688 0.09518 0.11542 0.12961 Eigenvalues --- 0.16000 0.16000 0.19352 0.32392 0.32750 Eigenvalues --- 0.33251 0.34473 0.36526 0.36526 0.36731 Eigenvalues --- 0.36731 0.36950 0.36950 0.39721 0.44113 Eigenvalues --- 0.47572 0.47572 Eigenvectors required to have negative eigenvalues: D36 D11 D37 D14 D33 1 0.21405 0.21320 0.20559 0.20496 0.20352 D10 D34 D13 D35 D30 1 0.20197 0.19507 0.19372 0.19304 0.19214 RFO step: Lambda0=1.006050501D-02 Lambda=-5.14322667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.049 Iteration 1 RMS(Cart)= 0.14266621 RMS(Int)= 0.04554121 Iteration 2 RMS(Cart)= 0.04629357 RMS(Int)= 0.00959212 Iteration 3 RMS(Cart)= 0.00139279 RMS(Int)= 0.00948815 Iteration 4 RMS(Cart)= 0.00001052 RMS(Int)= 0.00948815 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00948815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00345 0.00000 -0.00040 -0.00040 2.02913 R2 2.02621 -0.00571 0.00000 -0.00166 0.00660 2.03281 R3 2.62398 -0.02111 0.00000 -0.01051 -0.01035 2.61363 R4 4.16981 0.01692 0.00000 -0.05986 -0.07591 4.09391 R5 4.43343 0.01265 0.00000 0.00194 0.01129 4.44473 R6 2.03267 0.00007 0.00000 0.00001 0.00001 2.03268 R7 2.62398 -0.01280 0.00000 0.00411 0.00375 2.62773 R8 2.02953 -0.00157 0.00000 0.00327 0.00388 2.03341 R9 2.02621 -0.00028 0.00000 -0.00003 -0.00003 2.02618 R10 4.15740 0.01687 0.00000 0.07885 0.06324 4.22064 R11 4.32543 0.01376 0.00000 0.01155 0.02478 4.35021 R12 2.02953 -0.00157 0.00000 -0.00354 -0.00114 2.02839 R13 2.02621 -0.00028 0.00000 -0.00003 -0.00003 2.02618 R14 2.62398 -0.01371 0.00000 -0.00675 -0.00628 2.61769 R15 2.03267 0.00005 0.00000 0.00001 0.00001 2.03268 R16 2.62398 -0.02089 0.00000 0.00633 0.00632 2.63029 R17 2.02953 -0.00331 0.00000 -0.00039 -0.00039 2.02915 R18 2.02621 -0.00572 0.00000 0.00037 0.00474 2.03095 A1 2.05005 0.00065 0.00000 0.01167 0.01210 2.06214 A2 2.11396 0.00245 0.00000 -0.03345 -0.03493 2.07903 A3 1.54378 -0.00002 0.00000 0.02974 0.03280 1.57658 A4 2.11917 -0.00310 0.00000 0.02179 0.01701 2.13618 A5 1.48227 0.00778 0.00000 -0.05722 -0.05279 1.42948 A6 1.68230 -0.00106 0.00000 -0.05786 -0.07561 1.60669 A7 1.44507 -0.00481 0.00000 -0.06737 -0.08542 1.35965 A8 2.05682 0.00295 0.00000 -0.00045 0.00202 2.05884 A9 2.16954 -0.00526 0.00000 0.00105 -0.00382 2.16571 A10 2.05682 0.00231 0.00000 -0.00060 0.00128 2.05810 A11 2.11396 0.00434 0.00000 0.02788 0.02450 2.13846 A12 2.11917 -0.00316 0.00000 -0.03925 -0.04062 2.07856 A13 1.48833 0.01641 0.00000 0.05622 0.04275 1.53108 A14 2.05005 -0.00118 0.00000 0.01142 0.01184 2.06189 A15 1.53500 -0.00657 0.00000 0.03534 0.02976 1.56476 A16 1.69215 -0.00073 0.00000 0.01127 0.01476 1.70691 A17 1.40476 0.00751 0.00000 0.08857 0.07644 1.48121 A18 1.57089 -0.00777 0.00000 -0.03993 -0.04670 1.52419 A19 1.67575 -0.00007 0.00000 -0.01350 -0.00860 1.66715 A20 1.46947 0.01696 0.00000 -0.04525 -0.05739 1.41208 A21 2.05005 -0.00097 0.00000 -0.01267 -0.01304 2.03701 A22 2.11396 0.00339 0.00000 -0.02520 -0.03234 2.08163 A23 2.11917 -0.00241 0.00000 0.03787 0.03811 2.15728 A24 1.35943 0.00848 0.00000 -0.08264 -0.08824 1.27119 A25 2.05682 0.00210 0.00000 0.00145 0.00282 2.05965 A26 2.16954 -0.00500 0.00000 -0.00309 -0.00612 2.16342 A27 2.05682 0.00290 0.00000 0.00164 0.00313 2.05995 A28 1.68884 -0.00120 0.00000 0.05934 0.03921 1.72804 A29 1.53544 0.00060 0.00000 -0.02721 -0.02088 1.51456 A30 1.48386 0.00718 0.00000 0.05987 0.05997 1.54383 A31 2.11396 0.00270 0.00000 0.03515 0.03471 2.14868 A32 2.11917 -0.00349 0.00000 -0.02364 -0.02419 2.09498 A33 2.05005 0.00079 0.00000 -0.01145 -0.01423 2.03581 A34 1.45554 -0.00426 0.00000 0.06646 0.04706 1.50259 D1 1.89130 0.00211 0.00000 0.08765 0.07574 1.96704 D2 -1.25029 -0.00550 0.00000 0.18907 0.19265 -1.05764 D3 0.39727 -0.00189 0.00000 0.08564 0.06853 0.46580 D4 3.14159 -0.00693 0.00000 0.16425 0.16479 -2.97680 D5 0.00000 -0.01890 0.00000 0.13857 0.12915 0.12915 D6 0.00000 0.00096 0.00000 0.05912 0.04680 0.04680 D7 -3.14159 -0.01101 0.00000 0.03344 0.01115 -3.13044 D8 -1.53494 -0.00727 0.00000 0.15954 0.15557 -1.37937 D9 1.60665 -0.01924 0.00000 0.13386 0.11993 1.72658 D10 -3.04950 0.00223 0.00000 -0.31712 -0.31639 2.91730 D11 -0.99656 0.00032 0.00000 -0.33536 -0.33447 -1.33103 D12 1.11662 -0.00106 0.00000 -0.29927 -0.29734 0.81928 D13 -0.99451 0.00229 0.00000 -0.30436 -0.30477 -1.29928 D14 1.05843 0.00038 0.00000 -0.32260 -0.32285 0.73558 D15 -3.11158 -0.00100 0.00000 -0.28650 -0.28571 2.88589 D16 1.11926 -0.00020 0.00000 -0.28476 -0.28160 0.83766 D17 -3.11099 -0.00211 0.00000 -0.30300 -0.29969 2.87251 D18 -0.99781 -0.00349 0.00000 -0.26691 -0.26255 -1.26036 D19 -0.94384 0.00111 0.00000 -0.28184 -0.27675 -1.22059 D20 0.00000 0.01129 0.00000 0.20714 0.20112 0.20112 D21 3.14159 0.00039 0.00000 0.08661 0.09994 -3.04166 D22 -1.47882 0.00955 0.00000 0.13493 0.14165 -1.33716 D23 -3.14159 -0.00068 0.00000 0.18146 0.16549 -2.97610 D24 0.00000 -0.01159 0.00000 0.06093 0.06431 0.06431 D25 1.66278 -0.00242 0.00000 0.10925 0.10602 1.76880 D26 -1.84793 -0.01130 0.00000 0.01208 0.04149 -1.80645 D27 1.29366 -0.00082 0.00000 0.12797 0.14175 1.43541 D28 -0.39531 0.00345 0.00000 0.09664 0.10870 -0.28661 D29 0.95695 0.00421 0.00000 -0.26844 -0.26750 0.68945 D30 -1.15673 0.00145 0.00000 -0.30246 -0.30104 -1.45776 D31 3.07063 0.00135 0.00000 -0.28897 -0.28370 2.78693 D32 -1.16293 0.00057 0.00000 -0.28708 -0.28688 -1.44981 D33 3.00658 -0.00218 0.00000 -0.32110 -0.32042 2.68616 D34 0.95075 -0.00229 0.00000 -0.30761 -0.30309 0.64767 D35 3.07094 0.00256 0.00000 -0.30304 -0.30352 2.76742 D36 0.95727 -0.00019 0.00000 -0.33706 -0.33706 0.62020 D37 -1.09856 -0.00030 0.00000 -0.32357 -0.31973 -1.41829 D38 0.91887 -0.00149 0.00000 -0.28753 -0.28922 0.62964 D39 0.40107 -0.00351 0.00000 0.08870 0.07304 0.47411 D40 -1.28811 0.00070 0.00000 0.12562 0.10698 -1.18113 D41 1.85348 0.01137 0.00000 0.01327 -0.01762 1.83586 D42 -1.63211 0.00148 0.00000 0.12203 0.12171 -1.51040 D43 1.50948 -0.01069 0.00000 0.11323 0.10193 1.61140 D44 3.14159 0.00072 0.00000 0.19316 0.20469 -2.93690 D45 0.00000 -0.01145 0.00000 0.18436 0.18491 0.18491 D46 0.00000 0.01182 0.00000 0.07635 0.07101 0.07101 D47 -3.14159 -0.00035 0.00000 0.06755 0.05122 -3.09037 D48 -1.60082 0.01876 0.00000 0.16068 0.17013 -1.43069 D49 0.00000 0.01910 0.00000 0.16954 0.17557 0.17557 D50 3.14159 0.01139 0.00000 0.05659 0.07994 -3.06165 D51 1.54077 0.00659 0.00000 0.15188 0.15033 1.69111 D52 -3.14159 0.00693 0.00000 0.16073 0.15578 -2.98581 D53 0.00000 -0.00078 0.00000 0.04779 0.06015 0.06015 D54 -0.39431 0.00222 0.00000 0.09446 0.10774 -0.28657 D55 1.26187 0.00528 0.00000 0.20113 0.18847 1.45034 D56 -1.87972 -0.00216 0.00000 0.09214 0.09887 -1.78085 Item Value Threshold Converged? Maximum Force 0.021117 0.000450 NO RMS Force 0.007711 0.000300 NO Maximum Displacement 0.620309 0.001800 NO RMS Displacement 0.180959 0.001200 NO Predicted change in Energy= 1.028680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172401 -0.150233 1.515850 2 1 0 -1.054849 0.907368 1.372163 3 1 0 -2.159282 -0.568322 1.423983 4 6 0 -0.046197 -0.937116 1.675138 5 1 0 -0.171388 -2.005379 1.662459 6 6 0 1.243178 -0.434206 1.809968 7 1 0 1.442221 0.609392 1.980671 8 1 0 2.069137 -1.117386 1.836206 9 6 0 -1.176661 -0.453914 -0.629158 10 1 0 -1.053947 -1.501599 -0.430567 11 1 0 -2.179595 -0.106303 -0.780559 12 6 0 -0.080611 0.387243 -0.529299 13 1 0 -0.255556 1.448498 -0.541400 14 6 0 1.230974 -0.057869 -0.391529 15 1 0 1.516582 -1.086427 -0.507712 16 1 0 2.026628 0.649722 -0.245580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073771 0.000000 3 H 1.075719 1.843941 0.000000 4 C 1.383074 2.123980 2.159680 0.000000 5 H 2.113075 3.057592 2.464493 1.075648 0.000000 6 C 2.449933 2.696743 3.426909 1.390534 2.119278 7 H 2.762125 2.587359 3.829848 2.168046 3.089015 8 H 3.397879 3.751566 4.283798 2.129102 2.416334 9 C 2.166403 2.423471 2.279039 2.611746 2.944338 10 H 2.372501 3.008813 2.352047 2.401707 2.326685 11 H 2.507960 2.631880 2.252527 3.357392 3.688864 12 C 2.379816 2.198915 3.008203 2.571897 3.246026 13 H 2.762033 2.143225 3.399186 3.263132 4.097969 14 C 3.069664 3.044220 3.879495 2.583671 3.158842 15 H 3.493121 3.757846 4.184717 2.688756 2.898855 16 H 3.738496 3.489839 4.668288 3.240959 3.939727 6 7 8 9 10 6 C 0.000000 7 H 1.076036 0.000000 8 H 1.072208 1.842730 0.000000 9 C 3.435891 3.847125 4.129578 0.000000 10 H 3.381732 4.062167 3.878083 1.073378 0.000000 11 H 4.305081 4.610223 5.091312 1.072208 1.826589 12 C 2.810581 2.944201 3.532836 1.385223 2.127170 13 H 3.364479 3.153949 4.200115 2.115493 3.058232 14 C 2.233466 2.473297 2.605359 2.451535 2.703099 15 H 2.423177 3.012206 2.408366 2.769184 2.604983 16 H 2.452340 2.302033 2.730991 3.409723 3.761961 11 12 13 14 15 11 H 0.000000 12 C 2.170818 0.000000 13 H 2.485262 1.075647 0.000000 14 C 3.433026 1.391890 2.121645 0.000000 15 H 3.833642 2.173291 3.093130 1.073779 0.000000 16 H 4.306981 2.142393 2.435964 1.074734 1.828408 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 0.266979 -1.417415 -0.450055 2 1 0 0.419657 -0.981113 -1.419236 3 1 0 1.000002 -2.115851 -0.086688 4 6 0 -0.778593 -0.965415 0.334401 5 1 0 -0.824020 -1.299753 1.355760 6 6 0 -1.751993 -0.073800 -0.102748 7 1 0 -1.868711 0.193207 -1.138575 8 1 0 -2.473642 0.295480 0.599025 9 6 0 1.642341 0.010488 0.423312 10 1 0 1.277167 -0.300898 1.383430 11 1 0 2.531379 -0.471070 0.066456 12 6 0 0.881287 0.879185 -0.341544 13 1 0 1.164024 1.028059 -1.368634 14 6 0 -0.240356 1.553481 0.132374 15 1 0 -0.515888 1.576684 1.169941 16 1 0 -0.827960 2.156111 -0.535917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7341625 3.9046155 2.5416690 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 232.5700663107 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005705 0.003177 -0.004433 Ang= -0.90 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=4724697. 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) = -231.554605291 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0014 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 0.004634087 -0.020486086 -0.026202520 2 1 -0.008757682 -0.000773544 0.022456419 3 1 0.000400466 0.003315095 0.019010368 4 6 0.002366480 0.000783741 0.074178924 5 1 0.000733295 -0.000075162 -0.000186715 6 6 -0.029582518 -0.005653843 -0.034309958 7 1 -0.002420195 -0.005741841 0.007547377 8 1 0.001685147 0.002198371 0.006200437 9 6 0.013706160 0.014066585 0.044337997 10 1 -0.000143393 -0.002012117 -0.023008505 11 1 0.002622852 0.001917312 -0.008404553 12 6 0.031080271 -0.001254814 -0.076973337 13 1 0.000508606 -0.000547686 -0.002336502 14 6 -0.014511688 0.010502818 0.020888710 15 1 -0.002398676 0.004238809 -0.010814449 16 1 0.000076788 -0.000477639 -0.012383692 ------------------------------------------------------------------- Cartesian Forces: Max 0.076973337 RMS 0.020783378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025491469 RMS 0.008657493 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.00781 0.01842 0.01985 0.02245 0.02924 Eigenvalues --- 0.03282 0.03339 0.03485 0.03828 0.04039 Eigenvalues --- 0.04613 0.04684 0.05235 0.05721 0.06718 Eigenvalues --- 0.07036 0.07497 0.07910 0.08074 0.08170 Eigenvalues --- 0.08437 0.08738 0.09546 0.11684 0.12889 Eigenvalues --- 0.15991 0.15997 0.19248 0.32099 0.32411 Eigenvalues --- 0.33152 0.35430 0.36526 0.36526 0.36731 Eigenvalues --- 0.36732 0.36950 0.36950 0.39767 0.43908 Eigenvalues --- 0.47571 0.47572 Eigenvectors required to have negative eigenvalues: D37 D34 D36 D33 D38 1 0.24506 0.24323 0.24039 0.23856 0.22705 D35 D32 D31 D30 D14 1 0.20686 0.20503 0.19613 0.19146 0.18990 RFO step: Lambda0=7.955841832D-03 Lambda=-6.09342264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.161 Iteration 1 RMS(Cart)= 0.11286678 RMS(Int)= 0.02119389 Iteration 2 RMS(Cart)= 0.01836456 RMS(Int)= 0.00523390 Iteration 3 RMS(Cart)= 0.00029276 RMS(Int)= 0.00522266 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00522266 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00522266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00473 0.00000 0.00104 0.00104 2.03017 R2 2.03281 -0.00924 0.00000 0.00059 0.00521 2.03803 R3 2.61363 -0.01240 0.00000 -0.00551 -0.00378 2.60985 R4 4.09391 0.02328 0.00000 -0.02443 -0.03058 4.06333 R5 4.44473 0.01575 0.00000 -0.15070 -0.14709 4.29763 R6 2.03268 -0.00001 0.00000 0.00014 0.00014 2.03282 R7 2.62773 -0.01817 0.00000 0.00001 -0.00011 2.62762 R8 2.03341 -0.00253 0.00000 -0.00125 -0.00035 2.03307 R9 2.02618 0.00005 0.00000 -0.00061 -0.00061 2.02557 R10 4.22064 0.01972 0.00000 -0.06131 -0.07306 4.14757 R11 4.35021 0.01266 0.00000 0.02054 0.02812 4.37833 R12 2.02839 -0.00237 0.00000 0.00270 0.00567 2.03406 R13 2.02618 -0.00065 0.00000 0.00050 0.00050 2.02668 R14 2.61769 -0.00461 0.00000 -0.00934 -0.00899 2.60870 R15 2.03268 -0.00060 0.00000 0.00105 0.00105 2.03373 R16 2.63029 -0.02549 0.00000 -0.00830 -0.00981 2.62048 R17 2.02915 -0.00353 0.00000 -0.00062 -0.00062 2.02853 R18 2.03095 -0.00690 0.00000 -0.00305 0.00022 2.03117 A1 2.06214 -0.00052 0.00000 0.00324 0.00265 2.06479 A2 2.07903 0.00228 0.00000 0.03143 0.03212 2.11116 A3 1.57658 0.00036 0.00000 -0.05217 -0.05112 1.52546 A4 2.13618 -0.00047 0.00000 -0.03139 -0.03235 2.10383 A5 1.42948 0.00937 0.00000 0.02379 0.02685 1.45634 A6 1.60669 0.00106 0.00000 0.05165 0.04470 1.65138 A7 1.35965 -0.00367 0.00000 0.06750 0.06138 1.42103 A8 2.05884 0.00377 0.00000 0.00332 0.00447 2.06331 A9 2.16571 -0.00558 0.00000 -0.01200 -0.01457 2.15115 A10 2.05810 0.00146 0.00000 0.00953 0.01057 2.06867 A11 2.13846 0.00518 0.00000 -0.05257 -0.05487 2.08360 A12 2.07856 -0.00450 0.00000 0.05876 0.06009 2.13865 A13 1.53108 0.01670 0.00000 -0.01525 -0.02040 1.51069 A14 2.06189 -0.00137 0.00000 -0.00301 -0.00208 2.05981 A15 1.56476 -0.00827 0.00000 -0.01063 -0.01665 1.54811 A16 1.70691 -0.00120 0.00000 -0.01043 -0.00926 1.69765 A17 1.48121 0.00798 0.00000 -0.07084 -0.07981 1.40139 A18 1.52419 -0.00820 0.00000 0.01014 0.00797 1.53216 A19 1.66715 0.00093 0.00000 -0.01656 -0.01550 1.65165 A20 1.41208 0.02061 0.00000 0.03826 0.03316 1.44523 A21 2.03701 -0.00114 0.00000 0.00993 0.01117 2.04817 A22 2.08163 0.00346 0.00000 0.03827 0.03604 2.11767 A23 2.15728 -0.00049 0.00000 -0.04424 -0.04437 2.11291 A24 1.27119 0.01086 0.00000 0.07912 0.07849 1.34968 A25 2.05965 0.00206 0.00000 0.00644 0.00727 2.06692 A26 2.16342 -0.00409 0.00000 -0.01682 -0.01865 2.14477 A27 2.05995 0.00181 0.00000 0.01058 0.01148 2.07143 A28 1.72804 -0.00010 0.00000 -0.04357 -0.05295 1.67509 A29 1.51456 -0.00120 0.00000 0.05489 0.05948 1.57404 A30 1.54383 0.00583 0.00000 -0.03260 -0.03398 1.50984 A31 2.14868 0.00262 0.00000 -0.04364 -0.04404 2.10464 A32 2.09498 -0.00469 0.00000 0.04920 0.05011 2.14509 A33 2.03581 0.00169 0.00000 -0.00364 -0.00383 2.03198 A34 1.50259 -0.00391 0.00000 -0.04912 -0.06387 1.43873 D1 1.96704 0.00290 0.00000 -0.06705 -0.07336 1.89369 D2 -1.05764 -0.01009 0.00000 -0.10206 -0.10255 -1.16019 D3 0.46580 -0.00273 0.00000 -0.01956 -0.02894 0.43686 D4 -2.97680 -0.01225 0.00000 -0.06670 -0.06701 -3.04381 D5 0.12915 -0.02404 0.00000 -0.03778 -0.04276 0.08639 D6 0.04680 0.00067 0.00000 -0.03324 -0.03908 0.00772 D7 -3.13044 -0.01111 0.00000 -0.00431 -0.01483 3.13792 D8 -1.37937 -0.01114 0.00000 -0.09606 -0.09822 -1.47759 D9 1.72658 -0.02292 0.00000 -0.06713 -0.07397 1.65262 D10 2.91730 0.00528 0.00000 0.20616 0.20542 3.12271 D11 -1.33103 0.00343 0.00000 0.21707 0.21729 -1.11374 D12 0.81928 0.00303 0.00000 0.17479 0.17473 0.99401 D13 -1.29928 0.00403 0.00000 0.21605 0.21365 -1.08562 D14 0.73558 0.00218 0.00000 0.22695 0.22553 0.96111 D15 2.88589 0.00178 0.00000 0.18467 0.18296 3.06886 D16 0.83766 0.00295 0.00000 0.17564 0.17560 1.01326 D17 2.87251 0.00111 0.00000 0.18654 0.18747 3.05999 D18 -1.26036 0.00071 0.00000 0.14426 0.14491 -1.11545 D19 -1.22059 0.00163 0.00000 0.18414 0.18409 -1.03650 D20 0.20112 0.00691 0.00000 -0.11757 -0.12231 0.07881 D21 -3.04166 -0.00138 0.00000 -0.07999 -0.07330 -3.11496 D22 -1.33716 0.00637 0.00000 -0.09837 -0.09482 -1.43199 D23 -2.97610 -0.00482 0.00000 -0.08877 -0.09811 -3.07421 D24 0.06431 -0.01312 0.00000 -0.05120 -0.04910 0.01521 D25 1.76880 -0.00536 0.00000 -0.06957 -0.07062 1.69818 D26 -1.80645 -0.01181 0.00000 -0.08811 -0.07013 -1.87658 D27 1.43541 -0.00341 0.00000 -0.12880 -0.12057 1.31484 D28 -0.28661 0.00252 0.00000 -0.11098 -0.10100 -0.38761 D29 0.68945 0.00757 0.00000 0.19204 0.18963 0.87908 D30 -1.45776 0.00510 0.00000 0.22945 0.22857 -1.22919 D31 2.78693 0.00378 0.00000 0.23382 0.23438 3.02131 D32 -1.44981 0.00251 0.00000 0.24365 0.24256 -1.20725 D33 2.68616 0.00004 0.00000 0.28106 0.28150 2.96766 D34 0.64767 -0.00128 0.00000 0.28542 0.28731 0.93498 D35 2.76742 0.00524 0.00000 0.24901 0.24754 3.01496 D36 0.62020 0.00277 0.00000 0.28642 0.28648 0.90668 D37 -1.41829 0.00144 0.00000 0.29079 0.29229 -1.12600 D38 0.62964 -0.00020 0.00000 0.26725 0.26246 0.89210 D39 0.47411 -0.00576 0.00000 -0.02412 -0.03277 0.44134 D40 -1.18113 -0.00270 0.00000 -0.01062 -0.01939 -1.20053 D41 1.83586 0.01276 0.00000 0.01973 0.00517 1.84104 D42 -1.51040 -0.00314 0.00000 -0.02661 -0.02491 -1.53531 D43 1.61140 -0.01601 0.00000 -0.01367 -0.01738 1.59402 D44 -2.93690 -0.00484 0.00000 -0.05174 -0.04647 -2.98337 D45 0.18491 -0.01771 0.00000 -0.03880 -0.03894 0.14597 D46 0.07101 0.01173 0.00000 -0.01452 -0.01652 0.05449 D47 -3.09037 -0.00114 0.00000 -0.00159 -0.00899 -3.09936 D48 -1.43069 0.01782 0.00000 -0.14696 -0.14380 -1.57450 D49 0.17557 0.01678 0.00000 -0.11728 -0.11356 0.06201 D50 -3.06165 0.01196 0.00000 -0.09266 -0.07842 -3.14007 D51 1.69111 0.00496 0.00000 -0.13407 -0.13630 1.55481 D52 -2.98581 0.00392 0.00000 -0.10439 -0.10606 -3.09187 D53 0.06015 -0.00090 0.00000 -0.07976 -0.07092 -0.01077 D54 -0.28657 0.00166 0.00000 -0.11058 -0.09976 -0.38633 D55 1.45034 0.00461 0.00000 -0.17653 -0.18103 1.26931 D56 -1.78085 0.00017 0.00000 -0.15586 -0.14958 -1.93043 Item Value Threshold Converged? Maximum Force 0.025491 0.000450 NO RMS Force 0.008657 0.000300 NO Maximum Displacement 0.438256 0.001800 NO RMS Displacement 0.123341 0.001200 NO Predicted change in Energy=-2.597910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189101 -0.249945 1.515308 2 1 0 -1.189719 0.819548 1.413583 3 1 0 -2.126349 -0.773791 1.413977 4 6 0 -0.007379 -0.948603 1.666214 5 1 0 -0.049189 -2.023496 1.672229 6 6 0 1.231768 -0.331519 1.797172 7 1 0 1.283523 0.741488 1.855785 8 1 0 2.144726 -0.885471 1.889814 9 6 0 -1.180043 -0.356317 -0.632262 10 1 0 -1.159089 -1.428305 -0.537445 11 1 0 -2.139278 0.109629 -0.746116 12 6 0 -0.033334 0.399325 -0.491758 13 1 0 -0.127864 1.470461 -0.447620 14 6 0 1.230667 -0.162014 -0.391075 15 1 0 1.365329 -1.223524 -0.476865 16 1 0 2.123563 0.426004 -0.280306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074320 0.000000 3 H 1.078478 1.848244 0.000000 4 C 1.381073 2.141987 2.141078 0.000000 5 H 2.114121 3.074184 2.437837 1.075723 0.000000 6 C 2.438588 2.708449 3.408723 1.390478 2.125853 7 H 2.685654 2.513675 3.757458 2.135128 3.074891 8 H 3.414462 3.775237 4.298950 2.164611 2.481070 9 C 2.150222 2.359710 2.292787 2.647439 3.060881 10 H 2.367114 2.976624 2.274209 2.532323 2.543382 11 H 2.479147 2.463726 2.333795 3.388832 3.842797 12 C 2.405341 2.268069 3.064105 2.544489 3.248562 13 H 2.817642 2.239486 3.534990 3.214760 4.087504 14 C 3.081770 3.174669 3.860316 2.526641 3.059472 15 H 3.382562 3.778387 3.996168 2.559823 2.694332 16 H 3.828170 3.741922 4.729890 3.196779 3.812256 6 7 8 9 10 6 C 0.000000 7 H 1.075852 0.000000 8 H 1.071885 1.841148 0.000000 9 C 3.423389 3.669429 4.206538 0.000000 10 H 3.517040 4.049927 4.135390 1.076377 0.000000 11 H 4.245807 4.345653 5.127479 1.072474 1.835635 12 C 2.715477 2.713327 3.473691 1.380463 2.147009 13 H 3.183523 2.798051 4.022273 2.116197 3.078042 14 C 2.194802 2.422290 2.561513 2.430524 2.708478 15 H 2.446376 3.051101 2.514540 2.693531 2.533435 16 H 2.384335 2.316912 2.535712 3.413167 3.778940 11 12 13 14 15 11 H 0.000000 12 C 2.140940 0.000000 13 H 2.446783 1.076204 0.000000 14 C 3.399467 1.386700 2.124566 0.000000 15 H 3.759264 2.142456 3.080265 1.073450 0.000000 16 H 4.299871 2.167401 2.487531 1.074848 1.826060 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 0.345256 -1.442107 -0.345234 2 1 0 0.540466 -1.108500 -1.347613 3 1 0 1.068320 -2.086486 0.129180 4 6 0 -0.747808 -0.975947 0.358519 5 1 0 -0.851303 -1.267189 1.388882 6 6 0 -1.711180 -0.140076 -0.195251 7 1 0 -1.655842 0.109401 -1.240314 8 1 0 -2.542482 0.234253 0.368445 9 6 0 1.662273 0.119229 0.326443 10 1 0 1.455342 -0.197048 1.334280 11 1 0 2.531733 -0.290036 -0.149731 12 6 0 0.781420 0.923241 -0.368784 13 1 0 0.958595 1.090511 -1.417042 14 6 0 -0.327092 1.511627 0.221082 15 1 0 -0.508167 1.402713 1.273529 16 1 0 -1.013872 2.136584 -0.320268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7613771 3.9863728 2.5653459 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 233.5404549426 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.005031 -0.001708 -0.026227 Ang= 3.07 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=4724684. 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) = -231.556846250 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0011 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 0.002554708 -0.019944005 -0.025373409 2 1 -0.006577779 -0.003015271 0.023370956 3 1 0.000598981 0.005438237 0.017563510 4 6 -0.000258249 -0.000820297 0.078703672 5 1 0.000528811 0.000177600 -0.000346883 6 6 -0.027712935 -0.005460986 -0.037926905 7 1 0.001795407 -0.004466415 0.012882788 8 1 -0.001451384 -0.000380428 0.005819943 9 6 0.010935066 0.011742301 0.041444382 10 1 0.001874338 0.002805619 -0.021912310 11 1 0.000478406 -0.001226238 -0.007469504 12 6 0.027628470 0.001351600 -0.083954751 13 1 0.000162348 -0.000865562 -0.002243475 14 6 -0.009533017 0.009686310 0.024496362 15 1 0.001432245 0.003363060 -0.012130369 16 1 -0.002455416 0.001614474 -0.012924009 ------------------------------------------------------------------- Cartesian Forces: Max 0.083954751 RMS 0.021460487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026369156 RMS 0.008564110 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00807 0.01615 0.02008 0.02220 0.02956 Eigenvalues --- 0.03023 0.03341 0.03646 0.03927 0.04027 Eigenvalues --- 0.04550 0.04641 0.05236 0.05751 0.06847 Eigenvalues --- 0.07244 0.07758 0.07985 0.08049 0.08170 Eigenvalues --- 0.08314 0.08733 0.09674 0.11661 0.12751 Eigenvalues --- 0.15998 0.15999 0.19308 0.32208 0.32717 Eigenvalues --- 0.32877 0.34351 0.36526 0.36527 0.36731 Eigenvalues --- 0.36736 0.36950 0.36951 0.39704 0.43887 Eigenvalues --- 0.47569 0.47610 Eigenvectors required to have negative eigenvalues: D37 D34 D36 D33 D38 1 0.26620 0.26542 0.25597 0.25519 0.23047 D35 D32 D31 D30 R5 1 0.21258 0.21180 0.20509 0.19486 -0.19095 RFO step: Lambda0=8.598331561D-03 Lambda=-6.00721091D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.08069204 RMS(Int)= 0.00602959 Iteration 2 RMS(Cart)= 0.00485900 RMS(Int)= 0.00245700 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00245692 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00245692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00521 0.00000 -0.00145 -0.00145 2.02872 R2 2.03803 -0.00989 0.00000 -0.00627 -0.00474 2.03329 R3 2.60985 -0.00994 0.00000 -0.00726 -0.00692 2.60292 R4 4.06333 0.02637 0.00000 0.03047 0.02879 4.09212 R5 4.29763 0.01642 0.00000 0.18989 0.19130 4.48893 R6 2.03282 -0.00020 0.00000 0.00030 0.00030 2.03312 R7 2.62762 -0.01411 0.00000 -0.01010 -0.01064 2.61699 R8 2.03307 -0.00171 0.00000 -0.00179 -0.00044 2.03262 R9 2.02557 -0.00054 0.00000 0.00161 0.00161 2.02718 R10 4.14757 0.02054 0.00000 0.06798 0.06178 4.20936 R11 4.37833 0.01376 0.00000 -0.05681 -0.05349 4.32484 R12 2.03406 -0.00390 0.00000 -0.00283 -0.00185 2.03221 R13 2.02668 -0.00017 0.00000 -0.00154 -0.00154 2.02514 R14 2.60870 -0.00333 0.00000 0.00042 0.00111 2.60980 R15 2.03373 -0.00097 0.00000 -0.00016 -0.00016 2.03357 R16 2.62048 -0.02038 0.00000 -0.00737 -0.00748 2.61300 R17 2.02853 -0.00218 0.00000 -0.00365 -0.00365 2.02488 R18 2.03117 -0.00756 0.00000 -0.00106 0.00066 2.03183 A1 2.06479 -0.00047 0.00000 0.00022 -0.00062 2.06417 A2 2.11116 0.00169 0.00000 -0.01840 -0.01809 2.09307 A3 1.52546 0.00188 0.00000 0.03741 0.03740 1.56286 A4 2.10383 -0.00031 0.00000 0.02005 0.02022 2.12405 A5 1.45634 0.00763 0.00000 0.01435 0.01578 1.47212 A6 1.65138 0.00057 0.00000 -0.02941 -0.03202 1.61936 A7 1.42103 -0.00335 0.00000 -0.05678 -0.05831 1.36272 A8 2.06331 0.00328 0.00000 -0.00250 -0.00178 2.06153 A9 2.15115 -0.00547 0.00000 0.01618 0.01477 2.16591 A10 2.06867 0.00207 0.00000 -0.01368 -0.01301 2.05566 A11 2.08360 0.00605 0.00000 0.05592 0.05428 2.13788 A12 2.13865 -0.00526 0.00000 -0.05524 -0.05520 2.08344 A13 1.51069 0.01699 0.00000 0.03323 0.03184 1.54253 A14 2.05981 -0.00121 0.00000 -0.00260 -0.00138 2.05842 A15 1.54811 -0.00695 0.00000 -0.00132 -0.00483 1.54329 A16 1.69765 -0.00175 0.00000 0.00985 0.01031 1.70796 A17 1.40139 0.00788 0.00000 0.08367 0.07933 1.48072 A18 1.53216 -0.00909 0.00000 0.01716 0.01690 1.54906 A19 1.65165 0.00182 0.00000 0.02551 0.02543 1.67708 A20 1.44523 0.01914 0.00000 0.00176 0.00008 1.44531 A21 2.04817 -0.00189 0.00000 -0.00190 -0.00209 2.04608 A22 2.11767 0.00225 0.00000 -0.01613 -0.01695 2.10072 A23 2.11291 0.00087 0.00000 0.02260 0.02233 2.13524 A24 1.34968 0.01046 0.00000 -0.05902 -0.05877 1.29091 A25 2.06692 0.00099 0.00000 -0.00251 -0.00254 2.06437 A26 2.14477 -0.00251 0.00000 0.01170 0.01105 2.15582 A27 2.07143 0.00138 0.00000 -0.00873 -0.00884 2.06259 A28 1.67509 0.00112 0.00000 0.02915 0.02478 1.69987 A29 1.57404 -0.00199 0.00000 -0.05357 -0.05030 1.52374 A30 1.50984 0.00633 0.00000 0.02746 0.02630 1.53614 A31 2.10464 0.00327 0.00000 0.04337 0.04325 2.14789 A32 2.14509 -0.00498 0.00000 -0.05032 -0.04903 2.09605 A33 2.03198 0.00139 0.00000 0.00656 0.00566 2.03764 A34 1.43873 -0.00263 0.00000 0.05664 0.04930 1.48802 D1 1.89369 0.00332 0.00000 0.06531 0.06300 1.95669 D2 -1.16019 -0.00833 0.00000 0.04221 0.04142 -1.11877 D3 0.43686 -0.00316 0.00000 0.01437 0.01136 0.44822 D4 -3.04381 -0.01138 0.00000 0.00491 0.00471 -3.03910 D5 0.08639 -0.02411 0.00000 0.00463 0.00245 0.08885 D6 0.00772 0.00048 0.00000 0.02963 0.02757 0.03529 D7 3.13792 -0.01225 0.00000 0.02936 0.02531 -3.11995 D8 -1.47759 -0.00871 0.00000 0.02957 0.02809 -1.44949 D9 1.65262 -0.02144 0.00000 0.02930 0.02583 1.67845 D10 3.12271 0.00389 0.00000 -0.12005 -0.12070 3.00201 D11 -1.11374 0.00135 0.00000 -0.12078 -0.12091 -1.23465 D12 0.99401 0.00242 0.00000 -0.10048 -0.10069 0.89331 D13 -1.08562 0.00224 0.00000 -0.12733 -0.12784 -1.21346 D14 0.96111 -0.00030 0.00000 -0.12806 -0.12805 0.83306 D15 3.06886 0.00076 0.00000 -0.10776 -0.10783 2.96103 D16 1.01326 0.00208 0.00000 -0.10423 -0.10457 0.90869 D17 3.05999 -0.00047 0.00000 -0.10496 -0.10478 2.95521 D18 -1.11545 0.00060 0.00000 -0.08466 -0.08456 -1.20001 D19 -1.03650 -0.00028 0.00000 -0.09226 -0.09149 -1.12799 D20 0.07881 0.00959 0.00000 0.07356 0.07152 0.15033 D21 -3.11496 -0.00013 0.00000 0.02931 0.03283 -3.08213 D22 -1.43199 0.00852 0.00000 0.06148 0.06217 -1.36981 D23 -3.07421 -0.00317 0.00000 0.07336 0.06934 -3.00487 D24 0.01521 -0.01289 0.00000 0.02910 0.03065 0.04586 D25 1.69818 -0.00424 0.00000 0.06127 0.05999 1.75817 D26 -1.87658 -0.01097 0.00000 0.03288 0.04179 -1.83478 D27 1.31484 -0.00155 0.00000 0.07682 0.08160 1.39643 D28 -0.38761 0.00420 0.00000 0.06648 0.07255 -0.31506 D29 0.87908 0.00674 0.00000 -0.11775 -0.11861 0.76047 D30 -1.22919 0.00362 0.00000 -0.15675 -0.15713 -1.38632 D31 3.02131 0.00227 0.00000 -0.16616 -0.16478 2.85653 D32 -1.20725 0.00113 0.00000 -0.17197 -0.17158 -1.37883 D33 2.96766 -0.00200 0.00000 -0.21098 -0.21010 2.75757 D34 0.93498 -0.00335 0.00000 -0.22039 -0.21774 0.71723 D35 3.01496 0.00334 0.00000 -0.16960 -0.16996 2.84499 D36 0.90668 0.00022 0.00000 -0.20860 -0.20847 0.69821 D37 -1.12600 -0.00114 0.00000 -0.21801 -0.21612 -1.34212 D38 0.89210 -0.00178 0.00000 -0.19031 -0.19248 0.69962 D39 0.44134 -0.00535 0.00000 0.01643 0.01357 0.45491 D40 -1.20053 -0.00272 0.00000 -0.02114 -0.02373 -1.22425 D41 1.84104 0.01122 0.00000 0.03156 0.02619 1.86722 D42 -1.53531 -0.00186 0.00000 -0.03162 -0.03116 -1.56647 D43 1.59402 -0.01626 0.00000 0.01354 0.01207 1.60609 D44 -2.98337 -0.00265 0.00000 -0.05639 -0.05445 -3.03781 D45 0.14597 -0.01705 0.00000 -0.01122 -0.01122 0.13475 D46 0.05449 0.01166 0.00000 -0.00324 -0.00346 0.05104 D47 -3.09936 -0.00274 0.00000 0.04193 0.03977 -3.05959 D48 -1.57450 0.02111 0.00000 0.10021 0.10048 -1.47402 D49 0.06201 0.01992 0.00000 0.06121 0.06267 0.12468 D50 -3.14007 0.01333 0.00000 0.05365 0.06041 -3.07966 D51 1.55481 0.00667 0.00000 0.14553 0.14370 1.69851 D52 -3.09187 0.00548 0.00000 0.10653 0.10589 -2.98598 D53 -0.01077 -0.00111 0.00000 0.09897 0.10363 0.09286 D54 -0.38633 0.00255 0.00000 0.06432 0.07128 -0.31505 D55 1.26931 0.00799 0.00000 0.11704 0.11556 1.38487 D56 -1.93043 0.00172 0.00000 0.11107 0.11482 -1.81561 Item Value Threshold Converged? Maximum Force 0.026369 0.000450 NO RMS Force 0.008564 0.000300 NO Maximum Displacement 0.315723 0.001800 NO RMS Displacement 0.081358 0.001200 NO Predicted change in Energy=-7.094979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188308 -0.198492 1.531838 2 1 0 -1.124541 0.867212 1.419056 3 1 0 -2.157227 -0.661193 1.462444 4 6 0 -0.039564 -0.943499 1.682193 5 1 0 -0.128739 -2.015583 1.696308 6 6 0 1.228456 -0.399656 1.801219 7 1 0 1.395472 0.656275 1.919826 8 1 0 2.077603 -1.052545 1.859958 9 6 0 -1.169697 -0.410345 -0.623148 10 1 0 -1.083755 -1.474533 -0.494301 11 1 0 -2.152031 -0.013705 -0.784867 12 6 0 -0.054555 0.397717 -0.519275 13 1 0 -0.192486 1.464289 -0.557109 14 6 0 1.234099 -0.090355 -0.404690 15 1 0 1.476033 -1.129940 -0.498942 16 1 0 2.057475 0.587822 -0.269875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073551 0.000000 3 H 1.075970 1.845087 0.000000 4 C 1.377408 2.127226 2.147669 0.000000 5 H 2.109871 3.062516 2.450272 1.075879 0.000000 6 C 2.440037 2.699555 3.412627 1.384850 2.112867 7 H 2.749015 2.577932 3.816621 2.162193 3.084154 8 H 3.391643 3.759466 4.271412 2.127413 2.412917 9 C 2.165454 2.409313 2.321171 2.622223 3.006703 10 H 2.396758 3.024296 2.375440 2.471731 2.450216 11 H 2.515955 2.586315 2.338733 3.378375 3.775904 12 C 2.418248 2.263276 3.077292 2.577896 3.276939 13 H 2.849597 2.265051 3.529374 3.291702 4.146259 14 C 3.103206 3.131480 3.913201 2.589431 3.158801 15 H 3.477121 3.798726 4.155399 2.662545 2.859856 16 H 3.794676 3.613277 4.724900 3.248551 3.927229 6 7 8 9 10 6 C 0.000000 7 H 1.075617 0.000000 8 H 1.072737 1.840910 0.000000 9 C 3.410104 3.766230 4.138018 0.000000 10 H 3.430902 4.063855 3.964188 1.075399 0.000000 11 H 4.273697 4.510988 5.095497 1.071660 1.832938 12 C 2.768865 2.849324 3.508576 1.381049 2.136632 13 H 3.324918 3.051181 4.162928 2.115079 3.071642 14 C 2.227495 2.446809 2.601142 2.434821 2.701189 15 H 2.425974 3.007905 2.435628 2.744655 2.582882 16 H 2.439633 2.288607 2.688381 3.396436 3.764439 11 12 13 14 15 11 H 0.000000 12 C 2.153883 0.000000 13 H 2.464986 1.076119 0.000000 14 C 3.408267 1.382741 2.115489 0.000000 15 H 3.806650 2.162603 3.085023 1.071519 0.000000 16 H 4.283339 2.135184 2.431671 1.075197 1.827909 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 0.233084 -1.456180 -0.407367 2 1 0 0.417860 -1.079784 -1.395646 3 1 0 0.914701 -2.184298 -0.003690 4 6 0 -0.809066 -0.949427 0.337199 5 1 0 -0.909902 -1.277027 1.357015 6 6 0 -1.729068 -0.030687 -0.139584 7 1 0 -1.776387 0.255321 -1.175399 8 1 0 -2.478991 0.355424 0.523212 9 6 0 1.640211 -0.014178 0.386243 10 1 0 1.336339 -0.298496 1.377863 11 1 0 2.518739 -0.482333 -0.010589 12 6 0 0.879642 0.873311 -0.349416 13 1 0 1.160237 1.060016 -1.371395 14 6 0 -0.202434 1.562175 0.166870 15 1 0 -0.465514 1.544022 1.205432 16 1 0 -0.791292 2.197070 -0.470470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6879170 3.9539997 2.5349882 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 232.6798130563 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 -0.003726 0.002478 0.036918 Ang= -4.26 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=4724655. 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) = -231.563777104 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0012 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 -0.000736392 -0.015669518 -0.030758427 2 1 -0.007263655 -0.001396048 0.020792545 3 1 0.000402070 0.003792246 0.016626298 4 6 0.004515229 -0.002386674 0.073228108 5 1 0.000270141 -0.000000103 -0.001210049 6 6 -0.022994187 -0.006508702 -0.032455921 7 1 -0.002252224 -0.005349246 0.009781590 8 1 0.001271536 0.002500839 0.005364507 9 6 0.008628248 0.010325018 0.042567368 10 1 0.000247711 0.001461364 -0.019772610 11 1 0.001043004 0.000331266 -0.006716256 12 6 0.026726781 0.000340709 -0.079697178 13 1 -0.000403557 -0.000774799 0.001198423 14 6 -0.008356297 0.011942011 0.025049804 15 1 -0.001368655 0.002524525 -0.011382526 16 1 0.000270248 -0.001132888 -0.012615674 ------------------------------------------------------------------- Cartesian Forces: Max 0.079697178 RMS 0.020304796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021983206 RMS 0.007467968 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- 0.00604 0.01481 0.02003 0.02206 0.02848 Eigenvalues --- 0.03101 0.03299 0.03530 0.04022 0.04128 Eigenvalues --- 0.04484 0.04641 0.05344 0.05987 0.06913 Eigenvalues --- 0.07175 0.07808 0.07989 0.08078 0.08163 Eigenvalues --- 0.08287 0.08651 0.09586 0.11636 0.12809 Eigenvalues --- 0.15993 0.16001 0.19248 0.32367 0.32596 Eigenvalues --- 0.33045 0.35172 0.36526 0.36527 0.36733 Eigenvalues --- 0.36736 0.36950 0.36951 0.39841 0.43932 Eigenvalues --- 0.47570 0.47656 Eigenvectors required to have negative eigenvalues: D34 D37 D33 D36 D38 1 0.26923 0.26051 0.25873 0.25001 0.23431 R5 D32 D35 D31 D30 1 -0.21837 0.21393 0.20521 0.20057 0.19007 RFO step: Lambda0=1.474490892D-02 Lambda=-4.88354124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.05853697 RMS(Int)= 0.00299807 Iteration 2 RMS(Cart)= 0.00244124 RMS(Int)= 0.00136133 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00136132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 -0.00400 0.00000 -0.00198 -0.00198 2.02674 R2 2.03329 -0.00827 0.00000 -0.00847 -0.00782 2.02547 R3 2.60292 -0.00444 0.00000 0.00056 0.00091 2.60384 R4 4.09212 0.01997 0.00000 -0.00422 -0.00403 4.08808 R5 4.48893 0.01323 0.00000 0.20294 0.20306 4.69199 R6 2.03312 -0.00004 0.00000 0.00072 0.00072 2.03383 R7 2.61699 -0.01272 0.00000 -0.01755 -0.01808 2.59891 R8 2.03262 -0.00231 0.00000 -0.00441 -0.00378 2.02885 R9 2.02718 -0.00022 0.00000 0.00202 0.00202 2.02920 R10 4.20936 0.01847 0.00000 0.08572 0.08251 4.29187 R11 4.32484 0.01235 0.00000 -0.05117 -0.04938 4.27546 R12 2.03221 -0.00358 0.00000 -0.00430 -0.00435 2.02786 R13 2.02514 0.00018 0.00000 -0.00015 -0.00015 2.02499 R14 2.60980 -0.00082 0.00000 0.00416 0.00489 2.61470 R15 2.03357 -0.00076 0.00000 -0.00017 -0.00017 2.03340 R16 2.61300 -0.01733 0.00000 -0.01589 -0.01598 2.59703 R17 2.02488 -0.00176 0.00000 -0.00414 -0.00414 2.02073 R18 2.03183 -0.00659 0.00000 -0.00350 -0.00296 2.02886 A1 2.06417 -0.00080 0.00000 -0.00076 -0.00334 2.06083 A2 2.09307 0.00162 0.00000 -0.00132 -0.00211 2.09096 A3 1.56286 0.00115 0.00000 0.03437 0.03376 1.59661 A4 2.12405 -0.00013 0.00000 0.00794 0.00679 2.13085 A5 1.47212 0.00766 0.00000 0.05761 0.05880 1.53092 A6 1.61936 0.00154 0.00000 -0.00273 -0.00386 1.61551 A7 1.36272 -0.00342 0.00000 -0.06625 -0.06639 1.29633 A8 2.06153 0.00266 0.00000 -0.00426 -0.00362 2.05791 A9 2.16591 -0.00493 0.00000 0.01441 0.01289 2.17880 A10 2.05566 0.00213 0.00000 -0.01043 -0.00985 2.04581 A11 2.13788 0.00433 0.00000 0.04873 0.04779 2.18567 A12 2.08344 -0.00352 0.00000 -0.04028 -0.04026 2.04319 A13 1.54253 0.01473 0.00000 0.04396 0.04356 1.58609 A14 2.05842 -0.00141 0.00000 -0.01006 -0.00905 2.04937 A15 1.54329 -0.00726 0.00000 -0.03154 -0.03364 1.50964 A16 1.70796 -0.00059 0.00000 0.01000 0.01063 1.71858 A17 1.48072 0.00712 0.00000 0.08236 0.07980 1.56052 A18 1.54906 -0.00718 0.00000 0.03009 0.03025 1.57931 A19 1.67708 0.00090 0.00000 0.02810 0.02810 1.70519 A20 1.44531 0.01746 0.00000 0.03964 0.03907 1.48438 A21 2.04608 -0.00129 0.00000 0.00111 -0.00049 2.04560 A22 2.10072 0.00175 0.00000 -0.00304 -0.00509 2.09563 A23 2.13524 0.00014 0.00000 0.00700 0.00504 2.14028 A24 1.29091 0.00896 0.00000 -0.03956 -0.03935 1.25156 A25 2.06437 0.00080 0.00000 -0.00643 -0.00608 2.05829 A26 2.15582 -0.00183 0.00000 0.01548 0.01480 2.17062 A27 2.06259 0.00138 0.00000 -0.00915 -0.00881 2.05379 A28 1.69987 0.00072 0.00000 0.01399 0.01171 1.71158 A29 1.52374 -0.00101 0.00000 -0.03892 -0.03662 1.48713 A30 1.53614 0.00534 0.00000 0.01798 0.01634 1.55248 A31 2.14789 0.00203 0.00000 0.03538 0.03488 2.18277 A32 2.09605 -0.00356 0.00000 -0.04112 -0.03967 2.05639 A33 2.03764 0.00125 0.00000 0.00622 0.00536 2.04300 A34 1.48802 -0.00344 0.00000 0.03385 0.02950 1.51752 D1 1.95669 0.00311 0.00000 0.06625 0.06607 2.02276 D2 -1.11877 -0.00905 0.00000 -0.03612 -0.03584 -1.15462 D3 0.44822 -0.00248 0.00000 -0.00454 -0.00426 0.44396 D4 -3.03910 -0.01037 0.00000 -0.04149 -0.04136 -3.08045 D5 0.08885 -0.02198 0.00000 -0.06727 -0.06814 0.02071 D6 0.03529 0.00189 0.00000 0.06257 0.06223 0.09752 D7 -3.11995 -0.00972 0.00000 0.03679 0.03545 -3.08451 D8 -1.44949 -0.00806 0.00000 -0.00343 -0.00473 -1.45422 D9 1.67845 -0.01967 0.00000 -0.02921 -0.03151 1.64693 D10 3.00201 0.00414 0.00000 -0.05386 -0.05436 2.94765 D11 -1.23465 0.00208 0.00000 -0.04860 -0.04929 -1.28394 D12 0.89331 0.00298 0.00000 -0.04198 -0.04263 0.85068 D13 -1.21346 0.00272 0.00000 -0.06225 -0.06181 -1.27527 D14 0.83306 0.00067 0.00000 -0.05700 -0.05673 0.77632 D15 2.96103 0.00156 0.00000 -0.05037 -0.05008 2.91095 D16 0.90869 0.00242 0.00000 -0.05425 -0.05409 0.85460 D17 2.95521 0.00037 0.00000 -0.04900 -0.04902 2.90619 D18 -1.20001 0.00126 0.00000 -0.04237 -0.04236 -1.24237 D19 -1.12799 0.00070 0.00000 -0.01838 -0.01832 -1.14631 D20 0.15033 0.00813 0.00000 0.06142 0.06052 0.21085 D21 -3.08213 0.00014 0.00000 0.03949 0.04139 -3.04074 D22 -1.36981 0.00760 0.00000 0.07372 0.07394 -1.29588 D23 -3.00487 -0.00344 0.00000 0.03577 0.03395 -2.97093 D24 0.04586 -0.01143 0.00000 0.01384 0.01481 0.06067 D25 1.75817 -0.00397 0.00000 0.04806 0.04737 1.80554 D26 -1.83478 -0.01006 0.00000 0.03259 0.03736 -1.79743 D27 1.39643 -0.00207 0.00000 0.05578 0.05808 1.45452 D28 -0.31506 0.00252 0.00000 0.06170 0.06394 -0.25112 D29 0.76047 0.00581 0.00000 -0.08112 -0.08216 0.67830 D30 -1.38632 0.00387 0.00000 -0.11237 -0.11314 -1.49946 D31 2.85653 0.00293 0.00000 -0.11978 -0.11941 2.73712 D32 -1.37883 0.00185 0.00000 -0.12931 -0.12879 -1.50762 D33 2.75757 -0.00009 0.00000 -0.16056 -0.15976 2.59780 D34 0.71723 -0.00103 0.00000 -0.16798 -0.16604 0.55119 D35 2.84499 0.00432 0.00000 -0.11510 -0.11524 2.72976 D36 0.69821 0.00238 0.00000 -0.14635 -0.14621 0.55200 D37 -1.34212 0.00144 0.00000 -0.15377 -0.15249 -1.49461 D38 0.69962 -0.00002 0.00000 -0.14383 -0.14642 0.55320 D39 0.45491 -0.00482 0.00000 -0.00443 -0.00531 0.44960 D40 -1.22425 -0.00208 0.00000 -0.05159 -0.05260 -1.27686 D41 1.86722 0.01104 0.00000 0.06005 0.05822 1.92544 D42 -1.56647 -0.00084 0.00000 -0.02921 -0.02942 -1.59589 D43 1.60609 -0.01453 0.00000 -0.02494 -0.02601 1.58008 D44 -3.03781 -0.00259 0.00000 -0.08892 -0.08857 -3.12638 D45 0.13475 -0.01628 0.00000 -0.08466 -0.08516 0.04959 D46 0.05104 0.01118 0.00000 0.02838 0.02829 0.07933 D47 -3.05959 -0.00251 0.00000 0.03265 0.03170 -3.02789 D48 -1.47402 0.01773 0.00000 0.11128 0.11058 -1.36344 D49 0.12468 0.01728 0.00000 0.07889 0.07902 0.20370 D50 -3.07966 0.01162 0.00000 0.08832 0.09152 -2.98814 D51 1.69851 0.00406 0.00000 0.11550 0.11394 1.81245 D52 -2.98598 0.00362 0.00000 0.08311 0.08238 -2.90360 D53 0.09286 -0.00205 0.00000 0.09253 0.09488 0.18775 D54 -0.31505 0.00166 0.00000 0.06082 0.06402 -0.25103 D55 1.38487 0.00544 0.00000 0.08577 0.08447 1.46934 D56 -1.81561 0.00016 0.00000 0.09579 0.09718 -1.71843 Item Value Threshold Converged? Maximum Force 0.021983 0.000450 NO RMS Force 0.007468 0.000300 NO Maximum Displacement 0.214042 0.001800 NO RMS Displacement 0.058313 0.001200 NO Predicted change in Energy=-1.164561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196828 -0.179231 1.542961 2 1 0 -1.110338 0.885445 1.446765 3 1 0 -2.178834 -0.608616 1.532070 4 6 0 -0.064835 -0.945356 1.716835 5 1 0 -0.180841 -2.014757 1.752294 6 6 0 1.214484 -0.448222 1.804061 7 1 0 1.469334 0.586906 1.931415 8 1 0 2.014801 -1.163045 1.843824 9 6 0 -1.156237 -0.432858 -0.605056 10 1 0 -1.035426 -1.492559 -0.486845 11 1 0 -2.144147 -0.072370 -0.810891 12 6 0 -0.052062 0.399858 -0.562242 13 1 0 -0.214326 1.458070 -0.670375 14 6 0 1.244215 -0.036795 -0.429324 15 1 0 1.562470 -1.053493 -0.521502 16 1 0 2.006803 0.700492 -0.263356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 H 1.071833 1.838798 0.000000 4 C 1.377893 2.125523 2.148610 0.000000 5 H 2.108365 3.060798 2.453101 1.076259 0.000000 6 C 2.440278 2.703910 3.407978 1.375285 2.098486 7 H 2.801122 2.641727 3.859778 2.178887 3.086068 8 H 3.372383 3.757720 4.241598 2.094851 2.356827 9 C 2.163320 2.439262 2.375690 2.616294 3.001816 10 H 2.423013 3.065838 2.482892 2.469349 2.452906 11 H 2.539577 2.661425 2.403794 3.387483 3.767937 12 C 2.465302 2.322036 3.150607 2.646499 3.347242 13 H 2.923170 2.369182 3.602950 3.390808 4.234498 14 C 3.141478 3.148675 3.986390 2.673031 3.271479 15 H 3.555287 3.844146 4.290971 2.769471 3.022137 16 H 3.781527 3.560237 4.738868 3.304793 4.027556 6 7 8 9 10 6 C 0.000000 7 H 1.073619 0.000000 8 H 1.073806 1.835084 0.000000 9 C 3.380000 3.790413 4.072551 0.000000 10 H 3.376534 4.055364 3.852853 1.073096 0.000000 11 H 4.273130 4.583900 5.053111 1.071581 1.830629 12 C 2.814741 2.927108 3.536063 1.383638 2.133995 13 H 3.434863 3.219155 4.261508 2.113545 3.068241 14 C 2.271160 2.452096 2.651310 2.439245 2.705424 15 H 2.428105 2.952353 2.410679 2.789899 2.634965 16 H 2.494298 2.262475 2.813012 3.377286 3.756937 11 12 13 14 15 11 H 0.000000 12 C 2.159085 0.000000 13 H 2.467023 1.076028 0.000000 14 C 3.409964 1.374287 2.102396 0.000000 15 H 3.845173 2.172695 3.080117 1.069327 0.000000 16 H 4.257640 2.102055 2.381807 1.073628 1.827713 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 0.022786 -1.478460 -0.440376 2 1 0 0.244110 -1.117217 -1.425662 3 1 0 0.556918 -2.337609 -0.086270 4 6 0 -0.954558 -0.863150 0.311143 5 1 0 -1.112191 -1.213375 1.316542 6 6 0 -1.717904 0.199883 -0.111554 7 1 0 -1.776800 0.556896 -1.122361 8 1 0 -2.378191 0.644447 0.609169 9 6 0 1.588532 -0.258218 0.419507 10 1 0 1.223205 -0.468650 1.406315 11 1 0 2.424460 -0.832649 0.073763 12 6 0 1.030819 0.768220 -0.322000 13 1 0 1.413800 0.939991 -1.312785 14 6 0 0.045492 1.609577 0.136164 15 1 0 -0.273240 1.685430 1.154062 16 1 0 -0.413075 2.275624 -0.570076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982506 3.9089086 2.4878356 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 231.5065608743 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997369 -0.004104 0.004860 0.072206 Ang= -8.31 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=4724613. 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) = -231.576129059 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0013 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 -0.004328429 -0.009687639 -0.038229986 2 1 -0.005984344 -0.000417262 0.016917493 3 1 -0.001264222 0.001961397 0.014319158 4 6 0.009551410 -0.002379157 0.060366278 5 1 -0.000225514 0.000163401 -0.001850680 6 6 -0.016646036 -0.010319140 -0.024300339 7 1 -0.005457597 -0.003712346 0.008106950 8 1 0.003606053 0.004291823 0.005001342 9 6 0.004457887 0.007878472 0.044105052 10 1 -0.000592060 -0.000027882 -0.016105671 11 1 0.001174734 0.000758603 -0.005708076 12 6 0.024542085 -0.000353617 -0.068053360 13 1 -0.001187557 -0.000024702 0.005089061 14 6 -0.009244668 0.013255604 0.022412689 15 1 -0.002928642 0.000700308 -0.009251758 16 1 0.004526899 -0.002087864 -0.012818152 ------------------------------------------------------------------- Cartesian Forces: Max 0.068053360 RMS 0.018039822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017401819 RMS 0.005665537 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00127 0.01517 0.01976 0.02203 0.02848 Eigenvalues --- 0.03132 0.03245 0.03361 0.04055 0.04206 Eigenvalues --- 0.04473 0.04647 0.05481 0.06178 0.07010 Eigenvalues --- 0.07124 0.07832 0.08054 0.08090 0.08132 Eigenvalues --- 0.08201 0.08571 0.09462 0.11553 0.12920 Eigenvalues --- 0.15990 0.15993 0.18971 0.32377 0.32730 Eigenvalues --- 0.33268 0.35816 0.36526 0.36527 0.36733 Eigenvalues --- 0.36736 0.36950 0.36951 0.40169 0.43973 Eigenvalues --- 0.47569 0.47651 Eigenvectors required to have negative eigenvalues: D34 D33 R4 D37 D38 1 0.24858 0.23931 0.23460 0.22733 0.22390 D36 R5 D32 D35 D31 1 0.21807 -0.20911 0.20050 0.17926 0.17899 RFO step: Lambda0=7.128182309D-03 Lambda=-3.51676364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.04459527 RMS(Int)= 0.00195843 Iteration 2 RMS(Cart)= 0.00150693 RMS(Int)= 0.00121738 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00121738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 -0.00241 0.00000 -0.00117 -0.00117 2.02557 R2 2.02547 -0.00462 0.00000 -0.00319 -0.00239 2.02308 R3 2.60384 0.00251 0.00000 0.01708 0.01743 2.62127 R4 4.08808 0.00901 0.00000 -0.10026 -0.10012 3.98796 R5 4.69199 0.00874 0.00000 0.16640 0.16595 4.85794 R6 2.03383 -0.00020 0.00000 -0.00004 -0.00004 2.03380 R7 2.59891 -0.00995 0.00000 -0.02000 -0.02058 2.57833 R8 2.02885 -0.00151 0.00000 -0.00314 -0.00300 2.02585 R9 2.02920 0.00002 0.00000 0.00214 0.00214 2.03133 R10 4.29187 0.01508 0.00000 0.10591 0.10451 4.39638 R11 4.27546 0.01071 0.00000 -0.00761 -0.00651 4.26894 R12 2.02786 -0.00223 0.00000 -0.00257 -0.00291 2.02495 R13 2.02499 0.00027 0.00000 0.00051 0.00051 2.02551 R14 2.61470 0.00342 0.00000 0.01510 0.01591 2.63061 R15 2.03340 -0.00036 0.00000 0.00033 0.00033 2.03372 R16 2.59703 -0.01318 0.00000 -0.02080 -0.02084 2.57619 R17 2.02073 -0.00074 0.00000 -0.00200 -0.00200 2.01874 R18 2.02886 -0.00385 0.00000 -0.00152 -0.00132 2.02754 A1 2.06083 -0.00090 0.00000 -0.00207 -0.00719 2.05364 A2 2.09096 0.00078 0.00000 -0.00033 -0.00285 2.08810 A3 1.59661 0.00110 0.00000 0.04008 0.03920 1.63581 A4 2.13085 -0.00023 0.00000 -0.00268 -0.00667 2.12418 A5 1.53092 0.00656 0.00000 0.08232 0.08385 1.61477 A6 1.61551 0.00207 0.00000 0.02019 0.01942 1.63492 A7 1.29633 -0.00355 0.00000 -0.07921 -0.07932 1.21701 A8 2.05791 0.00136 0.00000 -0.00674 -0.00622 2.05169 A9 2.17880 -0.00343 0.00000 0.01163 0.01010 2.18890 A10 2.04581 0.00176 0.00000 -0.00612 -0.00570 2.04011 A11 2.18567 0.00259 0.00000 0.03441 0.03383 2.21949 A12 2.04319 -0.00158 0.00000 -0.01829 -0.01829 2.02490 A13 1.58609 0.01050 0.00000 0.03603 0.03551 1.62160 A14 2.04937 -0.00154 0.00000 -0.01677 -0.01606 2.03331 A15 1.50964 -0.00641 0.00000 -0.04485 -0.04542 1.46422 A16 1.71858 0.00101 0.00000 0.01964 0.01978 1.73836 A17 1.56052 0.00595 0.00000 0.07413 0.07273 1.63325 A18 1.57931 -0.00387 0.00000 0.04575 0.04590 1.62520 A19 1.70519 0.00010 0.00000 0.02750 0.02783 1.73301 A20 1.48438 0.01344 0.00000 0.05916 0.05900 1.54338 A21 2.04560 -0.00078 0.00000 -0.00166 -0.00450 2.04109 A22 2.09563 0.00080 0.00000 -0.00009 -0.00410 2.09153 A23 2.14028 -0.00064 0.00000 -0.00656 -0.00994 2.13034 A24 1.25156 0.00526 0.00000 -0.04428 -0.04420 1.20736 A25 2.05829 0.00040 0.00000 -0.00703 -0.00693 2.05137 A26 2.17062 -0.00193 0.00000 0.00859 0.00786 2.17847 A27 2.05379 0.00186 0.00000 -0.00055 -0.00044 2.05334 A28 1.71158 0.00063 0.00000 0.00315 0.00217 1.71375 A29 1.48713 -0.00060 0.00000 -0.03063 -0.02924 1.45788 A30 1.55248 0.00431 0.00000 0.01800 0.01654 1.56902 A31 2.18277 0.00086 0.00000 0.02039 0.01977 2.20254 A32 2.05639 -0.00185 0.00000 -0.02335 -0.02234 2.03404 A33 2.04300 0.00080 0.00000 0.00354 0.00313 2.04613 A34 1.51752 -0.00383 0.00000 0.00929 0.00720 1.52472 D1 2.02276 0.00354 0.00000 0.08751 0.08777 2.11053 D2 -1.15462 -0.00780 0.00000 -0.07734 -0.07585 -1.23047 D3 0.44396 -0.00124 0.00000 -0.00189 -0.00087 0.44309 D4 -3.08045 -0.00806 0.00000 -0.06805 -0.06767 3.13506 D5 0.02071 -0.01740 0.00000 -0.10535 -0.10563 -0.08492 D6 0.09752 0.00351 0.00000 0.09961 0.09919 0.19672 D7 -3.08451 -0.00584 0.00000 0.06230 0.06124 -3.02327 D8 -1.45422 -0.00553 0.00000 -0.01016 -0.01143 -1.46565 D9 1.64693 -0.01487 0.00000 -0.04746 -0.04938 1.59755 D10 2.94765 0.00311 0.00000 -0.03291 -0.03331 2.91434 D11 -1.28394 0.00172 0.00000 -0.02521 -0.02621 -1.31015 D12 0.85068 0.00248 0.00000 -0.02607 -0.02722 0.82347 D13 -1.27527 0.00223 0.00000 -0.03559 -0.03508 -1.31035 D14 0.77632 0.00084 0.00000 -0.02788 -0.02798 0.74834 D15 2.91095 0.00160 0.00000 -0.02875 -0.02899 2.88196 D16 0.85460 0.00214 0.00000 -0.03637 -0.03557 0.81903 D17 2.90619 0.00075 0.00000 -0.02866 -0.02847 2.87772 D18 -1.24237 0.00151 0.00000 -0.02953 -0.02947 -1.27184 D19 -1.14631 0.00174 0.00000 0.02062 0.02081 -1.12551 D20 0.21085 0.00661 0.00000 0.05683 0.05630 0.26715 D21 -3.04074 0.00067 0.00000 0.04832 0.04932 -2.99142 D22 -1.29588 0.00712 0.00000 0.08733 0.08749 -1.20839 D23 -2.97093 -0.00268 0.00000 0.01975 0.01856 -2.95236 D24 0.06067 -0.00862 0.00000 0.01123 0.01158 0.07225 D25 1.80554 -0.00217 0.00000 0.05024 0.04975 1.85528 D26 -1.79743 -0.00742 0.00000 0.03739 0.04005 -1.75737 D27 1.45452 -0.00147 0.00000 0.04600 0.04718 1.50169 D28 -0.25112 0.00071 0.00000 0.04713 0.04752 -0.20360 D29 0.67830 0.00425 0.00000 -0.05930 -0.06040 0.61790 D30 -1.49946 0.00345 0.00000 -0.07639 -0.07726 -1.57671 D31 2.73712 0.00306 0.00000 -0.08003 -0.08030 2.65681 D32 -1.50762 0.00218 0.00000 -0.09258 -0.09245 -1.60008 D33 2.59780 0.00138 0.00000 -0.10966 -0.10931 2.48849 D34 0.55119 0.00098 0.00000 -0.11331 -0.11236 0.43883 D35 2.72976 0.00459 0.00000 -0.06967 -0.06974 2.66002 D36 0.55200 0.00379 0.00000 -0.08676 -0.08659 0.46541 D37 -1.49461 0.00340 0.00000 -0.09040 -0.08964 -1.58425 D38 0.55320 0.00151 0.00000 -0.09975 -0.10161 0.45159 D39 0.44960 -0.00304 0.00000 -0.00400 -0.00498 0.44461 D40 -1.27686 -0.00107 0.00000 -0.05874 -0.06001 -1.33687 D41 1.92544 0.01021 0.00000 0.09099 0.08955 2.01500 D42 -1.59589 0.00137 0.00000 0.00075 0.00036 -1.59553 D43 1.58008 -0.01026 0.00000 -0.03480 -0.03561 1.54447 D44 -3.12638 -0.00189 0.00000 -0.08685 -0.08695 3.06986 D45 0.04959 -0.01351 0.00000 -0.12240 -0.12292 -0.07333 D46 0.07933 0.01003 0.00000 0.07109 0.07029 0.14961 D47 -3.02789 -0.00159 0.00000 0.03554 0.03432 -2.99357 D48 -1.36344 0.01337 0.00000 0.11422 0.11341 -1.25003 D49 0.20370 0.01320 0.00000 0.08160 0.08133 0.28503 D50 -2.98814 0.00843 0.00000 0.09593 0.09736 -2.89078 D51 1.81245 0.00180 0.00000 0.07887 0.07752 1.88996 D52 -2.90360 0.00163 0.00000 0.04626 0.04544 -2.85816 D53 0.18775 -0.00315 0.00000 0.06058 0.06147 0.24922 D54 -0.25103 0.00047 0.00000 0.04804 0.04896 -0.20207 D55 1.46934 0.00336 0.00000 0.05974 0.05842 1.52776 D56 -1.71843 -0.00102 0.00000 0.07348 0.07354 -1.64488 Item Value Threshold Converged? Maximum Force 0.017402 0.000450 NO RMS Force 0.005666 0.000300 NO Maximum Displacement 0.158365 0.001800 NO RMS Displacement 0.044366 0.001200 NO Predicted change in Energy=-1.187103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208646 -0.173403 1.524427 2 1 0 -1.111891 0.892216 1.460931 3 1 0 -2.196795 -0.579584 1.592942 4 6 0 -0.083079 -0.952211 1.749475 5 1 0 -0.219664 -2.017837 1.813341 6 6 0 1.198994 -0.489599 1.811484 7 1 0 1.515440 0.528283 1.925635 8 1 0 1.969169 -1.238495 1.849848 9 6 0 -1.142813 -0.441956 -0.567717 10 1 0 -0.997491 -1.500467 -0.486048 11 1 0 -2.129375 -0.104910 -0.816643 12 6 0 -0.040703 0.407686 -0.603605 13 1 0 -0.226174 1.457035 -0.754179 14 6 0 1.254891 0.008447 -0.460359 15 1 0 1.620140 -0.991666 -0.547362 16 1 0 1.976229 0.779932 -0.271535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071885 0.000000 3 H 1.070568 1.833205 0.000000 4 C 1.387115 2.131578 2.152010 0.000000 5 H 2.112698 3.064094 2.454831 1.076240 0.000000 6 C 2.445222 2.715233 3.404003 1.364393 2.085211 7 H 2.841474 2.692817 3.888283 2.185900 3.083168 8 H 3.367317 3.766180 4.225567 2.074550 2.323725 9 C 2.110337 2.428247 2.407959 2.598611 3.000840 10 H 2.418200 3.086867 2.570711 2.476752 2.481910 11 H 2.516553 2.686425 2.456819 3.389721 3.771352 12 C 2.496052 2.375820 3.232376 2.718106 3.428821 13 H 2.969111 2.451576 3.679693 3.477532 4.320525 14 C 3.168826 3.173966 4.059059 2.756156 3.383763 15 H 3.600540 3.878948 4.395418 2.859716 3.163989 16 H 3.778591 3.542672 4.768510 3.365346 4.122641 6 7 8 9 10 6 C 0.000000 7 H 1.072032 0.000000 8 H 1.074936 1.825683 0.000000 9 C 3.338702 3.771535 4.020389 0.000000 10 H 3.335424 4.030740 3.784985 1.071557 0.000000 11 H 4.258295 4.604965 5.019288 1.071853 1.827028 12 C 2.859130 2.972066 3.573363 1.392058 2.137828 13 H 3.521805 3.328243 4.343543 2.116876 3.068166 14 C 2.326466 2.455826 2.720682 2.442002 2.711218 15 H 2.448181 2.904637 2.435028 2.817181 2.667327 16 H 2.560229 2.259028 2.928201 3.362909 3.753564 11 12 13 14 15 11 H 0.000000 12 C 2.161179 0.000000 13 H 2.462874 1.076200 0.000000 14 C 3.404857 1.363259 2.092437 0.000000 15 H 3.862346 2.172498 3.073725 1.068270 0.000000 16 H 4.235100 2.077703 2.354144 1.072927 1.827960 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 -0.233000 -1.453398 -0.455982 2 1 0 0.037937 -1.138827 -1.444201 3 1 0 0.060765 -2.436069 -0.149102 4 6 0 -1.130700 -0.696811 0.282800 5 1 0 -1.383744 -1.046883 1.268554 6 6 0 -1.656632 0.502532 -0.100004 7 1 0 -1.649714 0.928350 -1.083814 8 1 0 -2.224907 1.027872 0.646031 9 6 0 1.459938 -0.566695 0.439137 10 1 0 1.064524 -0.672739 1.429408 11 1 0 2.206347 -1.273650 0.135893 12 6 0 1.194740 0.587467 -0.292577 13 1 0 1.665181 0.685103 -1.255572 14 6 0 0.382170 1.601273 0.120222 15 1 0 0.044716 1.772343 1.119251 16 1 0 0.079801 2.308292 -0.628022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5543919 3.8631511 2.4492210 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 230.6398307957 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995389 -0.003838 0.007428 0.095560 Ang= -11.01 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=4724500. 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) = -231.589385482 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0014 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 -0.008406358 -0.005210563 -0.047787122 2 1 -0.004719760 0.000125797 0.013984062 3 1 -0.001516626 0.001195373 0.012092242 4 6 0.017231583 -0.001879097 0.047738374 5 1 -0.000713053 0.000066164 -0.002648983 6 6 -0.013555952 -0.014824811 -0.011896177 7 1 -0.007695527 -0.001612733 0.005664606 8 1 0.004470275 0.004630582 0.004425663 9 6 -0.002209307 0.004921170 0.049168545 10 1 -0.000825536 -0.001078279 -0.013239584 11 1 0.000969161 0.000518303 -0.005471384 12 6 0.026073726 0.000159582 -0.055208620 13 1 -0.001358335 0.000586304 0.007966832 14 6 -0.011362316 0.015417824 0.013629138 15 1 -0.003799551 -0.000682006 -0.005487576 16 1 0.007417577 -0.002333609 -0.012930016 ------------------------------------------------------------------- Cartesian Forces: Max 0.055208620 RMS 0.016651958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013987853 RMS 0.004670197 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00997 0.01533 0.01947 0.02200 0.02633 Eigenvalues --- 0.02876 0.03193 0.03227 0.04072 0.04266 Eigenvalues --- 0.04541 0.04663 0.05626 0.06318 0.06796 Eigenvalues --- 0.07185 0.07624 0.07833 0.08044 0.08198 Eigenvalues --- 0.08419 0.08638 0.09429 0.11481 0.13097 Eigenvalues --- 0.15962 0.15999 0.18581 0.32153 0.32951 Eigenvalues --- 0.33424 0.36183 0.36526 0.36527 0.36733 Eigenvalues --- 0.36736 0.36950 0.36951 0.40601 0.43759 Eigenvalues --- 0.47567 0.47641 Eigenvectors required to have negative eigenvalues: R4 D7 D34 D33 D6 1 0.38986 -0.20773 0.19261 0.18838 -0.18503 D38 D26 D56 D37 D1 1 0.17736 -0.17648 -0.16941 0.16440 -0.16047 RFO step: Lambda0=4.377693125D-03 Lambda=-2.93597138D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.06142314 RMS(Int)= 0.00309016 Iteration 2 RMS(Cart)= 0.00280898 RMS(Int)= 0.00136788 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00136787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02557 -0.00113 0.00000 -0.00313 -0.00313 2.02244 R2 2.02308 -0.00200 0.00000 -0.00310 -0.00322 2.01986 R3 2.62127 0.00947 0.00000 0.00000 -0.00112 2.62015 R4 3.98796 -0.00266 0.00000 0.12418 0.12414 4.11210 R5 4.85794 0.00403 0.00000 -0.03715 -0.03644 4.82150 R6 2.03380 -0.00013 0.00000 -0.00036 -0.00036 2.03344 R7 2.57833 -0.01046 0.00000 -0.00402 -0.00426 2.57407 R8 2.02585 -0.00045 0.00000 -0.00180 -0.00096 2.02488 R9 2.03133 0.00013 0.00000 -0.00142 -0.00142 2.02991 R10 4.39638 0.01399 0.00000 0.08011 0.07791 4.47429 R11 4.26894 0.00988 0.00000 0.17813 0.17910 4.44804 R12 2.02495 -0.00068 0.00000 -0.00130 -0.00134 2.02361 R13 2.02551 0.00054 0.00000 0.00068 0.00068 2.02619 R14 2.63061 0.00955 0.00000 -0.00019 -0.00026 2.63035 R15 2.03372 -0.00031 0.00000 -0.00075 -0.00075 2.03297 R16 2.57619 -0.01193 0.00000 -0.01092 -0.00994 2.56625 R17 2.01874 -0.00021 0.00000 0.00026 0.00026 2.01900 R18 2.02754 -0.00208 0.00000 -0.00496 -0.00391 2.02363 A1 2.05364 -0.00116 0.00000 -0.00509 -0.00516 2.04848 A2 2.08810 -0.00022 0.00000 0.00769 0.00670 2.09480 A3 1.63581 0.00148 0.00000 0.00195 0.00179 1.63760 A4 2.12418 -0.00053 0.00000 -0.00718 -0.00638 2.11780 A5 1.61477 0.00532 0.00000 -0.02121 -0.02132 1.59345 A6 1.63492 0.00277 0.00000 0.04138 0.04120 1.67613 A7 1.21701 -0.00349 0.00000 0.03920 0.03926 1.25626 A8 2.05169 0.00009 0.00000 0.00695 0.00625 2.05794 A9 2.18890 -0.00221 0.00000 -0.02747 -0.03071 2.15819 A10 2.04011 0.00166 0.00000 0.01383 0.01302 2.05312 A11 2.21949 0.00137 0.00000 -0.04012 -0.04220 2.17729 A12 2.02490 -0.00067 0.00000 0.03473 0.03286 2.05776 A13 1.62160 0.00673 0.00000 0.05714 0.05936 1.68096 A14 2.03331 -0.00101 0.00000 -0.00355 -0.00313 2.03019 A15 1.46422 -0.00611 0.00000 0.01060 0.01001 1.47423 A16 1.73836 0.00229 0.00000 0.00250 0.00059 1.73895 A17 1.63325 0.00555 0.00000 -0.04003 -0.04271 1.59054 A18 1.62520 -0.00045 0.00000 -0.03722 -0.03659 1.58861 A19 1.73301 -0.00029 0.00000 -0.01457 -0.01540 1.71761 A20 1.54338 0.00968 0.00000 0.08156 0.08052 1.62390 A21 2.04109 -0.00045 0.00000 -0.00820 -0.00887 2.03223 A22 2.09153 -0.00073 0.00000 0.00628 0.00632 2.09785 A23 2.13034 -0.00080 0.00000 -0.00487 -0.00465 2.12569 A24 1.20736 0.00122 0.00000 0.05249 0.05217 1.25953 A25 2.05137 0.00000 0.00000 0.01028 0.00708 2.05845 A26 2.17847 -0.00179 0.00000 -0.02518 -0.02833 2.15014 A27 2.05334 0.00178 0.00000 0.01470 0.01200 2.06534 A28 1.71375 0.00022 0.00000 0.02002 0.01955 1.73330 A29 1.45788 -0.00112 0.00000 0.05228 0.05379 1.51167 A30 1.56902 0.00371 0.00000 0.01026 0.00876 1.57778 A31 2.20254 0.00038 0.00000 -0.03086 -0.03257 2.16997 A32 2.03404 -0.00076 0.00000 0.03102 0.03103 2.06507 A33 2.04613 0.00030 0.00000 -0.00304 -0.00553 2.04060 A34 1.52472 -0.00390 0.00000 -0.03570 -0.03778 1.48694 D1 2.11053 0.00429 0.00000 -0.01876 -0.01938 2.09115 D2 -1.23047 -0.00665 0.00000 -0.04402 -0.04436 -1.27483 D3 0.44309 -0.00010 0.00000 -0.00923 -0.00976 0.43333 D4 3.13506 -0.00614 0.00000 -0.03959 -0.03979 3.09527 D5 -0.08492 -0.01327 0.00000 -0.14414 -0.14455 -0.22946 D6 0.19672 0.00511 0.00000 -0.01237 -0.01279 0.18393 D7 -3.02327 -0.00202 0.00000 -0.11693 -0.11754 -3.14081 D8 -1.46565 -0.00286 0.00000 -0.01235 -0.01239 -1.47805 D9 1.59755 -0.00998 0.00000 -0.11691 -0.11715 1.48040 D10 2.91434 0.00188 0.00000 0.05954 0.05923 2.97357 D11 -1.31015 0.00128 0.00000 0.04101 0.04121 -1.26894 D12 0.82347 0.00215 0.00000 0.04939 0.05025 0.87371 D13 -1.31035 0.00135 0.00000 0.05253 0.05222 -1.25814 D14 0.74834 0.00075 0.00000 0.03399 0.03419 0.78254 D15 2.88196 0.00163 0.00000 0.04238 0.04323 2.92519 D16 0.81903 0.00163 0.00000 0.04692 0.04701 0.86603 D17 2.87772 0.00103 0.00000 0.02838 0.02898 2.90671 D18 -1.27184 0.00190 0.00000 0.03677 0.03802 -1.23382 D19 -1.12551 0.00260 0.00000 0.01403 0.01462 -1.11089 D20 0.26715 0.00452 0.00000 0.08551 0.08427 0.35142 D21 -2.99142 0.00122 0.00000 -0.00930 -0.00916 -3.00058 D22 -1.20839 0.00712 0.00000 0.02812 0.03035 -1.17804 D23 -2.95236 -0.00263 0.00000 -0.01868 -0.02049 -2.97285 D24 0.07225 -0.00593 0.00000 -0.11350 -0.11391 -0.04167 D25 1.85528 -0.00003 0.00000 -0.07608 -0.07440 1.78088 D26 -1.75737 -0.00413 0.00000 -0.13858 -0.13445 -1.89182 D27 1.50169 -0.00084 0.00000 -0.04558 -0.04450 1.45719 D28 -0.20360 -0.00046 0.00000 -0.05369 -0.05014 -0.25374 D29 0.61790 0.00345 0.00000 0.06346 0.06462 0.68252 D30 -1.57671 0.00318 0.00000 0.09038 0.09069 -1.48602 D31 2.65681 0.00329 0.00000 0.09795 0.09931 2.75613 D32 -1.60008 0.00261 0.00000 0.10947 0.11084 -1.48924 D33 2.48849 0.00234 0.00000 0.13639 0.13691 2.62540 D34 0.43883 0.00245 0.00000 0.14395 0.14553 0.58437 D35 2.66002 0.00454 0.00000 0.11172 0.11264 2.77266 D36 0.46541 0.00427 0.00000 0.13864 0.13871 0.60412 D37 -1.58425 0.00438 0.00000 0.14620 0.14733 -1.43692 D38 0.45159 0.00289 0.00000 0.13750 0.13603 0.58762 D39 0.44461 -0.00137 0.00000 -0.01282 -0.01268 0.43194 D40 -1.33687 -0.00072 0.00000 0.02482 0.02488 -1.31199 D41 2.01500 0.00950 0.00000 0.06030 0.05959 2.07459 D42 -1.59553 0.00342 0.00000 0.05521 0.05691 -1.53862 D43 1.54447 -0.00610 0.00000 -0.09171 -0.08984 1.45463 D44 3.06986 -0.00160 0.00000 0.05139 0.05231 3.12217 D45 -0.07333 -0.01112 0.00000 -0.09552 -0.09444 -0.16776 D46 0.14961 0.00911 0.00000 0.08905 0.08934 0.23895 D47 -2.99357 -0.00040 0.00000 -0.05787 -0.05741 -3.05098 D48 -1.25003 0.01012 0.00000 0.04205 0.04336 -1.20667 D49 0.28503 0.00893 0.00000 0.11804 0.11857 0.40359 D50 -2.89078 0.00595 0.00000 0.01464 0.01677 -2.87401 D51 1.88996 0.00059 0.00000 -0.10502 -0.10394 1.78603 D52 -2.85816 -0.00060 0.00000 -0.02903 -0.02873 -2.88690 D53 0.24922 -0.00358 0.00000 -0.13242 -0.13053 0.11869 D54 -0.20207 -0.00045 0.00000 -0.05467 -0.05148 -0.25356 D55 1.52776 0.00161 0.00000 -0.02462 -0.02185 1.50592 D56 -1.64488 -0.00109 0.00000 -0.11911 -0.11670 -1.76159 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.004670 0.000300 NO Maximum Displacement 0.191486 0.001800 NO RMS Displacement 0.060882 0.001200 NO Predicted change in Energy=-1.545279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220529 -0.220303 1.573535 2 1 0 -1.160960 0.848207 1.562261 3 1 0 -2.195547 -0.657938 1.590366 4 6 0 -0.086462 -0.975685 1.829920 5 1 0 -0.193602 -2.045385 1.876184 6 6 0 1.177112 -0.467027 1.821787 7 1 0 1.417999 0.571809 1.926437 8 1 0 1.997018 -1.156444 1.901354 9 6 0 -1.125966 -0.393925 -0.593495 10 1 0 -1.008517 -1.455938 -0.522438 11 1 0 -2.110661 -0.036800 -0.822584 12 6 0 -0.007521 0.429592 -0.684858 13 1 0 -0.167962 1.489705 -0.773004 14 6 0 1.261677 -0.017147 -0.501233 15 1 0 1.566011 -1.034058 -0.622744 16 1 0 2.036144 0.704806 -0.340852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070228 0.000000 3 H 1.068864 1.827467 0.000000 4 C 1.386522 2.133722 2.146296 0.000000 5 H 2.115916 3.067117 2.452445 1.076048 0.000000 6 C 2.423052 2.695139 3.385976 1.362138 2.091179 7 H 2.777374 2.619169 3.831832 2.160430 3.074002 8 H 3.366962 3.755853 4.233536 2.092527 2.364248 9 C 2.176030 2.488252 2.446008 2.700361 3.113830 10 H 2.442304 3.110996 2.551428 2.571851 2.600947 11 H 2.562694 2.715263 2.493060 3.466218 3.872064 12 C 2.644635 2.560313 3.338686 2.881864 3.566381 13 H 3.088409 2.617446 3.782723 3.586084 4.417659 14 C 3.241494 3.297881 4.091186 2.858417 3.447274 15 H 3.640143 3.969073 4.380484 2.957978 3.219264 16 H 3.889296 3.723423 4.847050 3.470124 4.177388 6 7 8 9 10 6 C 0.000000 7 H 1.071522 0.000000 8 H 1.074185 1.822842 0.000000 9 C 3.338128 3.708700 4.069243 0.000000 10 H 3.354148 3.999591 3.872687 1.070848 0.000000 11 H 4.241137 4.514306 5.054352 1.072215 1.821747 12 C 2.913855 2.978455 3.636232 1.391922 2.140933 13 H 3.517238 3.262634 4.340672 2.120862 3.073455 14 C 2.367692 2.502976 2.758831 2.418949 2.687815 15 H 2.539389 3.016462 2.563555 2.767195 2.610792 16 H 2.605405 2.353803 2.914321 3.357079 3.737881 11 12 13 14 15 11 H 0.000000 12 C 2.158631 0.000000 13 H 2.471185 1.075802 0.000000 14 C 3.387672 1.357998 2.094835 0.000000 15 H 3.814758 2.149915 3.065717 1.068406 0.000000 16 H 4.240052 2.090611 2.379266 1.070859 1.823222 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 -0.752861 -1.326667 -0.414675 2 1 0 -0.443193 -1.166529 -1.426530 3 1 0 -0.753959 -2.333037 -0.054553 4 6 0 -1.376831 -0.308102 0.289334 5 1 0 -1.713096 -0.519634 1.289363 6 6 0 -1.405197 0.988960 -0.125689 7 1 0 -1.240007 1.311301 -1.134137 8 1 0 -1.797408 1.724903 0.551386 9 6 0 1.235059 -0.984417 0.401503 10 1 0 0.845098 -0.976351 1.398789 11 1 0 1.696966 -1.895964 0.076898 12 6 0 1.397089 0.208863 -0.296548 13 1 0 1.808890 0.160231 -1.289224 14 6 0 0.911335 1.398705 0.142177 15 1 0 0.689673 1.619197 1.163814 16 1 0 0.855477 2.211822 -0.552416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695255 3.6373786 2.3472228 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 228.1666379950 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986528 0.003016 -0.001761 0.163554 Ang= 18.83 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=4724418. 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) = -231.601915274 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.005643678 -0.003167037 -0.044430421 2 1 -0.003181514 0.000955555 0.009289863 3 1 -0.003383792 0.000668128 0.011539560 4 6 0.010395381 0.001118312 0.018866860 5 1 -0.000717015 0.000198162 -0.000550386 6 6 -0.004415437 -0.007790912 -0.008401348 7 1 -0.004869780 -0.001064096 0.003893097 8 1 0.002862842 0.003373609 0.002119899 9 6 -0.003349032 0.004349407 0.042038545 10 1 0.000354241 -0.001431645 -0.011994792 11 1 0.000555418 0.000431994 -0.004108485 12 6 0.009199569 -0.002658337 -0.022736177 13 1 -0.001124245 -0.000041859 0.003499564 14 6 -0.000405770 0.007355296 0.013303808 15 1 -0.002501188 -0.001329320 -0.001852969 16 1 0.006223999 -0.000967256 -0.010476618 ------------------------------------------------------------------- Cartesian Forces: Max 0.044430421 RMS 0.011100307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012557029 RMS 0.002745695 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00470 0.01427 0.02036 0.02226 0.02443 Eigenvalues --- 0.02882 0.03201 0.03280 0.04055 0.04286 Eigenvalues --- 0.04601 0.04746 0.05776 0.06502 0.07081 Eigenvalues --- 0.07270 0.07659 0.07838 0.08069 0.08265 Eigenvalues --- 0.08418 0.08526 0.09580 0.11372 0.13337 Eigenvalues --- 0.15762 0.15827 0.18088 0.32626 0.32958 Eigenvalues --- 0.33434 0.35839 0.36526 0.36527 0.36734 Eigenvalues --- 0.36738 0.36950 0.36951 0.41405 0.43829 Eigenvalues --- 0.47569 0.47727 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D33 D6 1 0.30462 -0.24201 0.19562 0.19193 -0.19080 D37 D56 D36 D32 D7 1 0.17356 -0.17097 0.16988 0.16923 -0.16816 RFO step: Lambda0=6.917013813D-03 Lambda=-1.65095739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07820352 RMS(Int)= 0.00530049 Iteration 2 RMS(Cart)= 0.00458588 RMS(Int)= 0.00228009 Iteration 3 RMS(Cart)= 0.00001356 RMS(Int)= 0.00228004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00228004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02244 0.00068 0.00000 0.00276 0.00276 2.02520 R2 2.01986 0.00061 0.00000 0.00491 0.00609 2.02595 R3 2.62015 0.00805 0.00000 -0.00479 -0.00434 2.61581 R4 4.11210 -0.01256 0.00000 0.01242 0.00994 4.12204 R5 4.82150 0.00173 0.00000 -0.07404 -0.07254 4.74896 R6 2.03344 -0.00015 0.00000 -0.00056 -0.00056 2.03287 R7 2.57407 -0.00239 0.00000 0.01769 0.01701 2.59107 R8 2.02488 -0.00060 0.00000 -0.00232 -0.00191 2.02297 R9 2.02991 0.00018 0.00000 -0.00176 -0.00176 2.02816 R10 4.47429 0.00091 0.00000 -0.15454 -0.15879 4.31550 R11 4.44804 0.00513 0.00000 0.12084 0.12372 4.57177 R12 2.02361 -0.00036 0.00000 0.00022 0.00084 2.02445 R13 2.02619 0.00051 0.00000 0.00135 0.00135 2.02754 R14 2.63035 0.00542 0.00000 -0.01364 -0.01282 2.61753 R15 2.03297 -0.00016 0.00000 -0.00057 -0.00057 2.03241 R16 2.56625 -0.00028 0.00000 0.02077 0.02049 2.58673 R17 2.01900 0.00076 0.00000 0.00435 0.00435 2.02334 R18 2.02363 0.00023 0.00000 0.00090 0.00239 2.02602 A1 2.04848 -0.00100 0.00000 -0.00837 -0.00863 2.03984 A2 2.09480 -0.00103 0.00000 0.00639 0.00682 2.10162 A3 1.63760 0.00190 0.00000 -0.00245 -0.00275 1.63484 A4 2.11780 0.00036 0.00000 -0.00311 -0.00314 2.11467 A5 1.59345 0.00449 0.00000 0.00116 0.00246 1.59591 A6 1.67613 0.00112 0.00000 0.02295 0.02022 1.69635 A7 1.25626 -0.00394 0.00000 0.04454 0.04236 1.29862 A8 2.05794 -0.00111 0.00000 -0.00410 -0.00316 2.05478 A9 2.15819 0.00052 0.00000 -0.00260 -0.00405 2.15413 A10 2.05312 0.00026 0.00000 0.00280 0.00271 2.05583 A11 2.17729 -0.00011 0.00000 -0.04671 -0.04979 2.12750 A12 2.05776 0.00064 0.00000 0.03733 0.03649 2.09425 A13 1.68096 0.00227 0.00000 0.03081 0.03109 1.71205 A14 2.03019 -0.00081 0.00000 -0.00826 -0.00770 2.02248 A15 1.47423 -0.00212 0.00000 0.05181 0.05112 1.52535 A16 1.73895 0.00109 0.00000 -0.00456 -0.00580 1.73315 A17 1.59054 0.00195 0.00000 -0.09937 -0.10309 1.48745 A18 1.58861 0.00287 0.00000 0.00629 0.00583 1.59445 A19 1.71761 -0.00013 0.00000 -0.01312 -0.01276 1.70485 A20 1.62390 0.00422 0.00000 0.04353 0.04127 1.66517 A21 2.03223 -0.00028 0.00000 -0.00826 -0.00842 2.02380 A22 2.09785 -0.00174 0.00000 0.00345 0.00374 2.10158 A23 2.12569 0.00025 0.00000 -0.00459 -0.00485 2.12084 A24 1.25953 -0.00223 0.00000 0.04120 0.04088 1.30041 A25 2.05845 -0.00159 0.00000 -0.01025 -0.01053 2.04793 A26 2.15014 0.00078 0.00000 0.00181 0.00094 2.15108 A27 2.06534 0.00041 0.00000 0.00291 0.00292 2.06826 A28 1.73330 -0.00135 0.00000 -0.00403 -0.00785 1.72545 A29 1.51167 -0.00060 0.00000 0.06905 0.07220 1.58387 A30 1.57778 0.00384 0.00000 0.03693 0.03450 1.61229 A31 2.16997 -0.00059 0.00000 -0.04105 -0.04278 2.12718 A32 2.06507 0.00028 0.00000 0.03221 0.03383 2.09891 A33 2.04060 0.00009 0.00000 -0.00471 -0.00969 2.03091 A34 1.48694 -0.00429 0.00000 -0.07985 -0.08335 1.40359 D1 2.09115 0.00468 0.00000 -0.02078 -0.02302 2.06813 D2 -1.27483 -0.00386 0.00000 -0.04542 -0.04553 -1.32036 D3 0.43333 0.00027 0.00000 -0.01805 -0.02060 0.41273 D4 3.09527 -0.00408 0.00000 -0.07237 -0.07272 3.02255 D5 -0.22946 -0.00618 0.00000 -0.09744 -0.09960 -0.32906 D6 0.18393 0.00467 0.00000 -0.04518 -0.04741 0.13651 D7 -3.14081 0.00257 0.00000 -0.07025 -0.07429 3.06808 D8 -1.47805 -0.00138 0.00000 -0.06031 -0.06234 -1.54039 D9 1.48040 -0.00349 0.00000 -0.08537 -0.08922 1.39118 D10 2.97357 0.00084 0.00000 0.13180 0.13174 3.10531 D11 -1.26894 0.00104 0.00000 0.12327 0.12298 -1.14596 D12 0.87371 0.00216 0.00000 0.12564 0.12462 0.99834 D13 -1.25814 0.00034 0.00000 0.12335 0.12312 -1.13502 D14 0.78254 0.00054 0.00000 0.11482 0.11435 0.89689 D15 2.92519 0.00166 0.00000 0.11719 0.11600 3.04119 D16 0.86603 0.00142 0.00000 0.12248 0.12233 0.98836 D17 2.90671 0.00163 0.00000 0.11395 0.11357 3.02028 D18 -1.23382 0.00275 0.00000 0.11632 0.11521 -1.11861 D19 -1.11089 0.00338 0.00000 0.09969 0.10012 -1.01076 D20 0.35142 0.00193 0.00000 0.03995 0.03713 0.38855 D21 -3.00058 0.00022 0.00000 -0.06245 -0.06092 -3.06151 D22 -1.17804 0.00296 0.00000 -0.04067 -0.03867 -1.21671 D23 -2.97285 -0.00030 0.00000 0.01428 0.00966 -2.96319 D24 -0.04167 -0.00201 0.00000 -0.08812 -0.08839 -0.13006 D25 1.78088 0.00073 0.00000 -0.06634 -0.06614 1.71474 D26 -1.89182 -0.00173 0.00000 -0.14267 -0.13376 -2.02558 D27 1.45719 -0.00019 0.00000 -0.04678 -0.04459 1.41259 D28 -0.25374 -0.00041 0.00000 -0.06710 -0.06291 -0.31665 D29 0.68252 0.00049 0.00000 0.10602 0.10679 0.78931 D30 -1.48602 0.00123 0.00000 0.13689 0.13815 -1.34787 D31 2.75613 0.00137 0.00000 0.14547 0.14721 2.90333 D32 -1.48924 0.00084 0.00000 0.15083 0.15175 -1.33748 D33 2.62540 0.00158 0.00000 0.18171 0.18312 2.80852 D34 0.58437 0.00172 0.00000 0.19028 0.19217 0.77654 D35 2.77266 0.00199 0.00000 0.15175 0.15186 2.92453 D36 0.60412 0.00273 0.00000 0.18263 0.18323 0.78735 D37 -1.43692 0.00288 0.00000 0.19120 0.19228 -1.24464 D38 0.58762 0.00121 0.00000 0.15686 0.14922 0.73684 D39 0.43194 0.00021 0.00000 -0.01630 -0.01912 0.41282 D40 -1.31199 -0.00108 0.00000 -0.00391 -0.00689 -1.31887 D41 2.07459 0.00668 0.00000 0.03801 0.03252 2.10711 D42 -1.53862 0.00208 0.00000 -0.00933 -0.00899 -1.54761 D43 1.45463 -0.00116 0.00000 -0.05327 -0.05457 1.40007 D44 3.12217 -0.00358 0.00000 -0.04240 -0.04059 3.08158 D45 -0.16776 -0.00682 0.00000 -0.08634 -0.08616 -0.25393 D46 0.23895 0.00469 0.00000 0.00225 0.00145 0.24041 D47 -3.05098 0.00146 0.00000 -0.04169 -0.04412 -3.09510 D48 -1.20667 0.00422 0.00000 -0.04335 -0.04200 -1.24867 D49 0.40359 0.00244 0.00000 0.03067 0.03131 0.43490 D50 -2.87401 0.00047 0.00000 -0.09080 -0.08546 -2.95948 D51 1.78603 0.00081 0.00000 -0.08851 -0.08915 1.69687 D52 -2.88690 -0.00097 0.00000 -0.01449 -0.01584 -2.90273 D53 0.11869 -0.00294 0.00000 -0.13596 -0.13261 -0.01393 D54 -0.25356 -0.00034 0.00000 -0.07025 -0.06602 -0.31958 D55 1.50592 0.00026 0.00000 -0.05100 -0.05058 1.45534 D56 -1.76159 -0.00162 0.00000 -0.16660 -0.16397 -1.92556 Item Value Threshold Converged? Maximum Force 0.012557 0.000450 NO RMS Force 0.002746 0.000300 NO Maximum Displacement 0.283119 0.001800 NO RMS Displacement 0.077852 0.001200 NO Predicted change in Energy=-5.508671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243692 -0.282684 1.586078 2 1 0 -1.260663 0.787985 1.629680 3 1 0 -2.192160 -0.782316 1.574111 4 6 0 -0.072136 -0.975769 1.837415 5 1 0 -0.127314 -2.048675 1.892760 6 6 0 1.171770 -0.401635 1.781874 7 1 0 1.312576 0.654347 1.887086 8 1 0 2.048293 -1.006624 1.914437 9 6 0 -1.128361 -0.331911 -0.591603 10 1 0 -1.074874 -1.401865 -0.589960 11 1 0 -2.093599 0.089699 -0.795891 12 6 0 0.026634 0.427743 -0.678346 13 1 0 -0.087604 1.495760 -0.733069 14 6 0 1.279482 -0.085736 -0.477269 15 1 0 1.495785 -1.123731 -0.626251 16 1 0 2.124097 0.568882 -0.390417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071690 0.000000 3 H 1.072086 1.826641 0.000000 4 C 1.384225 2.136955 2.145054 0.000000 5 H 2.111653 3.065996 2.443111 1.075749 0.000000 6 C 2.426301 2.712026 3.391771 1.371137 2.100633 7 H 2.739186 2.589532 3.800675 2.139433 3.062621 8 H 3.386602 3.775036 4.259998 2.122052 2.412386 9 C 2.181289 2.491138 2.454558 2.725857 3.181421 10 H 2.452796 3.123582 2.513041 2.660675 2.734983 11 H 2.556323 2.657966 2.527258 3.486522 3.958253 12 C 2.691849 2.667188 3.385388 2.882474 3.573085 13 H 3.142904 2.731227 3.865471 3.565962 4.411302 14 C 3.265363 3.413936 4.092149 2.824322 3.383673 15 H 3.620290 4.042511 4.308028 2.924025 3.136143 16 H 3.996711 3.947835 4.931043 3.488929 4.139246 6 7 8 9 10 6 C 0.000000 7 H 1.070511 0.000000 8 H 1.073255 1.816824 0.000000 9 C 3.305882 3.615907 4.102025 0.000000 10 H 3.416645 4.007953 4.022734 1.071292 0.000000 11 H 4.189142 4.372554 5.069820 1.072927 1.817958 12 C 2.837584 2.878618 3.587065 1.385139 2.137428 13 H 3.392797 3.087669 4.222946 2.107977 3.064542 14 C 2.283664 2.477700 2.675699 2.423093 2.699608 15 H 2.534852 3.084152 2.602706 2.741227 2.585917 16 H 2.562748 2.419275 2.792905 3.380886 3.762590 11 12 13 14 15 11 H 0.000000 12 C 2.150227 0.000000 13 H 2.450504 1.075503 0.000000 14 C 3.392635 1.368839 2.106060 0.000000 15 H 3.792739 2.137333 3.062722 1.070708 0.000000 16 H 4.264151 2.121833 2.422423 1.072121 1.820806 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 -0.882058 -1.298862 -0.346615 2 1 0 -0.614830 -1.247920 -1.383203 3 1 0 -0.949980 -2.276153 0.088881 4 6 0 -1.400761 -0.189519 0.298664 5 1 0 -1.758279 -0.317551 1.305155 6 6 0 -1.266941 1.090509 -0.174240 7 1 0 -1.073485 1.294584 -1.207159 8 1 0 -1.626859 1.917656 0.407278 9 6 0 1.176547 -1.076155 0.339364 10 1 0 0.863822 -1.092967 1.363858 11 1 0 1.558293 -2.000059 -0.050309 12 6 0 1.399522 0.129000 -0.305998 13 1 0 1.766519 0.087849 -1.316110 14 6 0 0.974955 1.333673 0.186168 15 1 0 0.804295 1.488886 1.231730 16 1 0 1.022913 2.213796 -0.424182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364862 3.7036266 2.3498722 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 228.3064013285 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.002701 -0.003138 0.037646 Ang= 4.34 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=4724477. 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) = -231.608106377 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0019 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 -0.000299607 -0.001874604 -0.033694768 2 1 -0.002200394 -0.000385116 0.006407049 3 1 -0.001194493 0.000777078 0.010550129 4 6 0.005059554 -0.001072226 0.014127803 5 1 -0.000251994 -0.000341583 -0.000783763 6 6 -0.005786175 -0.001205933 -0.010253950 7 1 -0.001647427 0.000273184 0.004126887 8 1 0.000609213 0.000779902 0.001047605 9 6 -0.000099457 0.001105017 0.030423789 10 1 0.000381627 -0.000718382 -0.009014625 11 1 0.000858394 0.000710704 -0.003099681 12 6 0.005731699 0.000838627 -0.016810864 13 1 0.000361922 0.000560941 0.001490404 14 6 -0.002741121 0.001035878 0.014699214 15 1 -0.000737851 -0.000248371 -0.001264918 16 1 0.001956110 -0.000235115 -0.007950311 ------------------------------------------------------------------- Cartesian Forces: Max 0.033694768 RMS 0.008316424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009041988 RMS 0.001961386 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00362 0.01254 0.02060 0.02230 0.02286 Eigenvalues --- 0.02880 0.03180 0.03314 0.04122 0.04313 Eigenvalues --- 0.04698 0.04803 0.05797 0.06628 0.07008 Eigenvalues --- 0.07319 0.07606 0.07757 0.08070 0.08175 Eigenvalues --- 0.08282 0.08501 0.09510 0.11348 0.13351 Eigenvalues --- 0.15675 0.15718 0.17886 0.32799 0.33186 Eigenvalues --- 0.33442 0.35154 0.36526 0.36527 0.36734 Eigenvalues --- 0.36738 0.36950 0.36951 0.41470 0.43887 Eigenvalues --- 0.47571 0.47753 Eigenvectors required to have negative eigenvalues: R10 R4 D34 D33 D32 1 -0.29982 0.25689 0.19943 0.19931 0.18528 D37 D36 D56 D31 D30 1 0.17841 0.17829 -0.17655 0.17073 0.17061 RFO step: Lambda0=2.835744364D-03 Lambda=-1.19334321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06829655 RMS(Int)= 0.00381406 Iteration 2 RMS(Cart)= 0.00341647 RMS(Int)= 0.00148894 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00148893 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02520 -0.00009 0.00000 0.00064 0.00064 2.02584 R2 2.02595 -0.00092 0.00000 -0.00097 -0.00020 2.02575 R3 2.61581 0.00204 0.00000 -0.00787 -0.00742 2.60838 R4 4.12204 -0.00904 0.00000 -0.05145 -0.05298 4.06905 R5 4.74896 0.00149 0.00000 -0.04052 -0.03943 4.70953 R6 2.03287 0.00031 0.00000 0.00126 0.00126 2.03413 R7 2.59107 -0.00282 0.00000 0.00576 0.00546 2.59654 R8 2.02297 0.00072 0.00000 0.00260 0.00262 2.02559 R9 2.02816 0.00019 0.00000 -0.00080 -0.00080 2.02736 R10 4.31550 -0.00227 0.00000 -0.19313 -0.19556 4.11994 R11 4.57177 0.00292 0.00000 0.10180 0.10328 4.67504 R12 2.02445 0.00022 0.00000 0.00288 0.00334 2.02779 R13 2.02754 0.00010 0.00000 0.00054 0.00054 2.02808 R14 2.61753 0.00225 0.00000 -0.00897 -0.00864 2.60889 R15 2.03241 0.00044 0.00000 0.00189 0.00189 2.03429 R16 2.58673 -0.00266 0.00000 0.00679 0.00638 2.59311 R17 2.02334 0.00027 0.00000 0.00293 0.00293 2.02627 R18 2.02602 -0.00053 0.00000 -0.00085 -0.00009 2.02593 A1 2.03984 -0.00064 0.00000 -0.00807 -0.00885 2.03100 A2 2.10162 -0.00019 0.00000 0.00285 0.00249 2.10411 A3 1.63484 0.00107 0.00000 0.00451 0.00465 1.63950 A4 2.11467 -0.00068 0.00000 -0.01137 -0.01243 2.10223 A5 1.59591 0.00407 0.00000 0.03341 0.03416 1.63007 A6 1.69635 0.00094 0.00000 0.02817 0.02649 1.72284 A7 1.29862 -0.00330 0.00000 0.00784 0.00619 1.30482 A8 2.05478 0.00025 0.00000 0.00770 0.00807 2.06285 A9 2.15413 -0.00136 0.00000 -0.02639 -0.02759 2.12654 A10 2.05583 0.00080 0.00000 0.01090 0.01055 2.06638 A11 2.12750 0.00101 0.00000 -0.02129 -0.02358 2.10392 A12 2.09425 -0.00126 0.00000 0.00470 0.00433 2.09858 A13 1.71205 0.00178 0.00000 0.02892 0.02792 1.73997 A14 2.02248 -0.00016 0.00000 -0.00670 -0.00676 2.01572 A15 1.52535 -0.00059 0.00000 0.05384 0.05371 1.57907 A16 1.73315 0.00027 0.00000 -0.00649 -0.00660 1.72655 A17 1.48745 0.00026 0.00000 -0.09623 -0.09730 1.39015 A18 1.59445 0.00147 0.00000 0.01319 0.01264 1.60709 A19 1.70485 0.00042 0.00000 0.00033 0.00070 1.70555 A20 1.66517 0.00323 0.00000 0.04520 0.04387 1.70903 A21 2.02380 0.00002 0.00000 -0.00623 -0.00669 2.01711 A22 2.10158 -0.00077 0.00000 0.00156 0.00130 2.10288 A23 2.12084 -0.00075 0.00000 -0.01258 -0.01331 2.10753 A24 1.30041 -0.00131 0.00000 0.02488 0.02423 1.32465 A25 2.04793 0.00112 0.00000 0.01077 0.01044 2.05836 A26 2.15108 -0.00146 0.00000 -0.02155 -0.02297 2.12811 A27 2.06826 -0.00005 0.00000 0.00166 0.00173 2.06999 A28 1.72545 -0.00018 0.00000 0.00605 0.00352 1.72897 A29 1.58387 -0.00072 0.00000 0.05889 0.06032 1.64419 A30 1.61229 0.00316 0.00000 0.04775 0.04716 1.65945 A31 2.12718 0.00093 0.00000 -0.02160 -0.02351 2.10368 A32 2.09891 -0.00155 0.00000 -0.00027 -0.00008 2.09882 A33 2.03091 0.00010 0.00000 -0.00533 -0.00988 2.02103 A34 1.40359 -0.00275 0.00000 -0.08446 -0.08601 1.31758 D1 2.06813 0.00348 0.00000 0.00436 0.00252 2.07065 D2 -1.32036 -0.00329 0.00000 -0.06952 -0.06944 -1.38979 D3 0.41273 0.00025 0.00000 -0.01722 -0.01924 0.39348 D4 3.02255 -0.00280 0.00000 -0.06744 -0.06760 2.95495 D5 -0.32906 -0.00437 0.00000 -0.10974 -0.11112 -0.44018 D6 0.13651 0.00428 0.00000 0.01065 0.00908 0.14559 D7 3.06808 0.00270 0.00000 -0.03164 -0.03444 3.03364 D8 -1.54039 -0.00100 0.00000 -0.04425 -0.04510 -1.58549 D9 1.39118 -0.00257 0.00000 -0.08654 -0.08862 1.30257 D10 3.10531 0.00047 0.00000 0.10543 0.10555 -3.07232 D11 -1.14596 0.00077 0.00000 0.10130 0.10093 -1.04504 D12 0.99834 0.00080 0.00000 0.09844 0.09768 1.09601 D13 -1.13502 0.00024 0.00000 0.10044 0.10031 -1.03471 D14 0.89689 0.00054 0.00000 0.09630 0.09568 0.99257 D15 3.04119 0.00057 0.00000 0.09345 0.09243 3.13362 D16 0.98836 0.00032 0.00000 0.09741 0.09771 1.08608 D17 3.02028 0.00062 0.00000 0.09327 0.09309 3.11336 D18 -1.11861 0.00065 0.00000 0.09042 0.08984 -1.02877 D19 -1.01076 0.00235 0.00000 0.09722 0.09688 -0.91388 D20 0.38855 0.00204 0.00000 0.05055 0.04911 0.43766 D21 -3.06151 0.00040 0.00000 -0.04033 -0.03879 -3.10030 D22 -1.21671 0.00147 0.00000 -0.02815 -0.02719 -1.24390 D23 -2.96319 0.00040 0.00000 0.00787 0.00522 -2.95797 D24 -0.13006 -0.00124 0.00000 -0.08301 -0.08269 -0.21274 D25 1.71474 -0.00017 0.00000 -0.07082 -0.07109 1.64365 D26 -2.02558 -0.00155 0.00000 -0.10912 -0.10381 -2.12939 D27 1.41259 0.00022 0.00000 -0.02378 -0.02191 1.39068 D28 -0.31665 0.00022 0.00000 -0.04241 -0.04019 -0.35684 D29 0.78931 0.00234 0.00000 0.12000 0.12051 0.90982 D30 -1.34787 0.00156 0.00000 0.12994 0.13117 -1.21669 D31 2.90333 0.00138 0.00000 0.13049 0.13163 3.03496 D32 -1.33748 0.00134 0.00000 0.13302 0.13314 -1.20434 D33 2.80852 0.00056 0.00000 0.14295 0.14381 2.95233 D34 0.77654 0.00039 0.00000 0.14350 0.14426 0.92080 D35 2.92453 0.00159 0.00000 0.13138 0.13128 3.05581 D36 0.78735 0.00081 0.00000 0.14132 0.14195 0.92929 D37 -1.24464 0.00064 0.00000 0.14186 0.14241 -1.10223 D38 0.73684 -0.00044 0.00000 0.09237 0.08697 0.82381 D39 0.41282 -0.00027 0.00000 -0.02034 -0.02235 0.39047 D40 -1.31887 -0.00147 0.00000 -0.02663 -0.02865 -1.34752 D41 2.10711 0.00429 0.00000 0.04024 0.03655 2.14366 D42 -1.54761 0.00057 0.00000 -0.01917 -0.01869 -1.56630 D43 1.40007 -0.00179 0.00000 -0.07373 -0.07466 1.32541 D44 3.08158 -0.00297 0.00000 -0.06178 -0.06023 3.02135 D45 -0.25393 -0.00533 0.00000 -0.11635 -0.11620 -0.37013 D46 0.24041 0.00299 0.00000 0.00764 0.00709 0.24750 D47 -3.09510 0.00063 0.00000 -0.04693 -0.04888 3.13921 D48 -1.24867 0.00288 0.00000 -0.02103 -0.01963 -1.26831 D49 0.43490 0.00210 0.00000 0.04857 0.04886 0.48376 D50 -2.95948 -0.00037 0.00000 -0.08112 -0.07775 -3.03722 D51 1.69687 0.00061 0.00000 -0.07529 -0.07507 1.62180 D52 -2.90273 -0.00017 0.00000 -0.00568 -0.00658 -2.90932 D53 -0.01393 -0.00264 0.00000 -0.13537 -0.13319 -0.14712 D54 -0.31958 -0.00018 0.00000 -0.04692 -0.04470 -0.36428 D55 1.45534 0.00126 0.00000 -0.01104 -0.01170 1.44364 D56 -1.92556 -0.00095 0.00000 -0.13617 -0.13457 -2.06013 Item Value Threshold Converged? Maximum Force 0.009042 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.249398 0.001800 NO RMS Displacement 0.067948 0.001200 NO Predicted change in Energy=-5.376133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250305 -0.339206 1.575855 2 1 0 -1.328515 0.725328 1.675332 3 1 0 -2.172483 -0.885713 1.568458 4 6 0 -0.057863 -0.982822 1.838647 5 1 0 -0.062518 -2.057552 1.898650 6 6 0 1.151683 -0.339509 1.733304 7 1 0 1.213460 0.725308 1.839665 8 1 0 2.065189 -0.874648 1.906812 9 6 0 -1.121180 -0.277802 -0.572643 10 1 0 -1.118938 -1.348608 -0.642131 11 1 0 -2.065362 0.196620 -0.760336 12 6 0 0.058152 0.433004 -0.672110 13 1 0 -0.002110 1.507133 -0.710438 14 6 0 1.278228 -0.148434 -0.434796 15 1 0 1.422262 -1.198368 -0.597982 16 1 0 2.168535 0.448738 -0.425651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072028 0.000000 3 H 1.071979 1.821856 0.000000 4 C 1.380296 2.135182 2.134022 0.000000 5 H 2.113705 3.065459 2.436018 1.076414 0.000000 6 C 2.407142 2.699744 3.372772 1.374027 2.110284 7 H 2.696835 2.547281 3.759462 2.129312 3.062011 8 H 3.374719 3.759086 4.251172 2.126899 2.434434 9 C 2.153251 2.470354 2.461526 2.728006 3.224216 10 H 2.440413 3.117013 2.492174 2.722855 2.841512 11 H 2.531643 2.599028 2.570253 3.489390 4.020308 12 C 2.713248 2.742040 3.425623 2.884775 3.581374 13 H 3.192819 2.839448 3.953429 3.563821 4.417915 14 C 3.236138 3.465718 4.057587 2.765843 3.299591 15 H 3.550541 4.054052 4.208730 2.859090 3.029181 16 H 4.039226 4.089008 4.960007 3.483283 4.081846 6 7 8 9 10 6 C 0.000000 7 H 1.071897 0.000000 8 H 1.072834 1.813783 0.000000 9 C 3.238380 3.503713 4.081283 0.000000 10 H 3.437542 3.987546 4.106144 1.073061 0.000000 11 H 4.105490 4.217841 5.032170 1.073211 1.815880 12 C 2.752926 2.780142 3.519799 1.380566 2.135552 13 H 3.273103 2.931192 4.098366 2.111231 3.067121 14 C 2.180179 2.437374 2.574844 2.406844 2.688831 15 H 2.499149 3.112274 2.606174 2.705029 2.546021 16 H 2.513246 2.473927 2.683731 3.372194 3.752972 11 12 13 14 15 11 H 0.000000 12 C 2.138451 0.000000 13 H 2.444778 1.076501 0.000000 14 C 3.377074 1.372214 2.110958 0.000000 15 H 3.759770 2.127831 3.059611 1.072258 0.000000 16 H 4.254581 2.124783 2.431667 1.072075 1.816475 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 -1.003381 -1.223805 -0.292234 2 1 0 -0.785088 -1.258922 -1.341214 3 1 0 -1.181044 -2.165144 0.188865 4 6 0 -1.415271 -0.046918 0.299798 5 1 0 -1.790916 -0.088962 1.307662 6 6 0 -1.094158 1.180744 -0.227158 7 1 0 -0.878879 1.285690 -1.271957 8 1 0 -1.395603 2.079742 0.274745 9 6 0 1.069462 -1.172970 0.288481 10 1 0 0.818792 -1.212826 1.331091 11 1 0 1.365710 -2.105371 -0.152709 12 6 0 1.404198 0.027230 -0.306023 13 1 0 1.757358 0.005234 -1.322708 14 6 0 1.035733 1.233053 0.235452 15 1 0 0.884230 1.332058 1.292326 16 1 0 1.225938 2.144499 -0.295993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807357 3.8040414 2.3956706 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 229.6962096665 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998964 0.000861 0.001763 0.045461 Ang= 5.22 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=4724575. 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) = -231.613747922 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 -0.000642991 -0.002003081 -0.021622826 2 1 -0.001156699 -0.000589511 0.003773704 3 1 -0.002022634 0.000726654 0.008097593 4 6 -0.001668620 -0.001566952 0.009266495 5 1 0.000131632 0.000443208 -0.000759651 6 6 0.002273044 0.001308199 -0.011173860 7 1 -0.000369044 -0.000196377 0.004359468 8 1 0.000927912 0.000195873 0.001252457 9 6 -0.001206989 0.000564596 0.018384294 10 1 0.000528592 0.000927082 -0.006161637 11 1 0.000020786 0.000151927 -0.002370299 12 6 -0.001977110 0.001780966 -0.011690690 13 1 0.000171086 -0.000443085 0.000301088 14 6 0.003069300 -0.001407763 0.014216606 15 1 0.000158010 0.000183550 -0.000762400 16 1 0.001763724 -0.000075286 -0.005110341 ------------------------------------------------------------------- Cartesian Forces: Max 0.021622826 RMS 0.005728816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005253027 RMS 0.001457637 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00382 0.01223 0.02079 0.02215 0.02266 Eigenvalues --- 0.02900 0.03197 0.03371 0.04210 0.04394 Eigenvalues --- 0.04807 0.04869 0.05876 0.06708 0.06807 Eigenvalues --- 0.07305 0.07480 0.07493 0.07992 0.08059 Eigenvalues --- 0.08131 0.08664 0.09502 0.11291 0.13461 Eigenvalues --- 0.15475 0.15547 0.17587 0.32856 0.33235 Eigenvalues --- 0.33674 0.34502 0.36526 0.36527 0.36734 Eigenvalues --- 0.36738 0.36950 0.36951 0.41646 0.43779 Eigenvalues --- 0.47573 0.47767 Eigenvectors required to have negative eigenvalues: R10 R4 D34 D33 D32 1 0.35384 -0.23341 -0.19887 -0.19856 -0.18396 D37 D36 D31 D30 D56 1 -0.18293 -0.18263 -0.17571 -0.17541 0.17189 RFO step: Lambda0=3.098782542D-04 Lambda=-6.81101720D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.04697497 RMS(Int)= 0.00221768 Iteration 2 RMS(Cart)= 0.00182746 RMS(Int)= 0.00106517 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00106517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02584 -0.00015 0.00000 0.00053 0.00053 2.02636 R2 2.02575 0.00024 0.00000 0.00375 0.00444 2.03019 R3 2.60838 0.00278 0.00000 0.00968 0.00995 2.61834 R4 4.06905 -0.00523 0.00000 -0.13009 -0.13134 3.93771 R5 4.70953 0.00152 0.00000 0.02382 0.02424 4.73377 R6 2.03413 -0.00049 0.00000 -0.00191 -0.00191 2.03222 R7 2.59654 0.00436 0.00000 0.01691 0.01673 2.61327 R8 2.02559 0.00011 0.00000 0.00081 0.00059 2.02619 R9 2.02736 0.00089 0.00000 0.00379 0.00379 2.03115 R10 4.11994 -0.00390 0.00000 -0.17048 -0.17077 3.94917 R11 4.67504 0.00159 0.00000 0.08768 0.08817 4.76322 R12 2.02779 -0.00067 0.00000 -0.00063 -0.00051 2.02728 R13 2.02808 0.00046 0.00000 0.00268 0.00268 2.03076 R14 2.60889 0.00213 0.00000 0.00628 0.00645 2.61534 R15 2.03429 -0.00046 0.00000 -0.00152 -0.00152 2.03277 R16 2.59311 0.00525 0.00000 0.02190 0.02161 2.61472 R17 2.02627 -0.00004 0.00000 0.00109 0.00109 2.02737 R18 2.02593 0.00070 0.00000 0.00501 0.00531 2.03123 A1 2.03100 -0.00065 0.00000 -0.01743 -0.02043 2.01057 A2 2.10411 -0.00052 0.00000 -0.01147 -0.01355 2.09055 A3 1.63950 0.00064 0.00000 0.01921 0.01982 1.65931 A4 2.10223 -0.00013 0.00000 -0.01199 -0.01578 2.08645 A5 1.63007 0.00284 0.00000 0.07156 0.07227 1.70234 A6 1.72284 0.00058 0.00000 0.03619 0.03507 1.75791 A7 1.30482 -0.00267 0.00000 -0.03775 -0.03891 1.26591 A8 2.06285 -0.00023 0.00000 -0.00202 -0.00170 2.06115 A9 2.12654 0.00035 0.00000 -0.00658 -0.00810 2.11845 A10 2.06638 -0.00031 0.00000 -0.00277 -0.00296 2.06342 A11 2.10392 -0.00010 0.00000 -0.01725 -0.01898 2.08495 A12 2.09858 -0.00005 0.00000 0.00468 0.00415 2.10273 A13 1.73997 0.00024 0.00000 0.01867 0.01805 1.75802 A14 2.01572 -0.00043 0.00000 -0.01785 -0.01882 1.99690 A15 1.57907 0.00093 0.00000 0.04759 0.04806 1.62712 A16 1.72655 0.00033 0.00000 0.01253 0.01253 1.73908 A17 1.39015 -0.00082 0.00000 -0.07081 -0.07119 1.31896 A18 1.60709 0.00062 0.00000 0.03580 0.03548 1.64257 A19 1.70555 0.00094 0.00000 0.02369 0.02403 1.72958 A20 1.70903 0.00179 0.00000 0.04855 0.04836 1.75740 A21 2.01711 -0.00018 0.00000 -0.01388 -0.01597 2.00114 A22 2.10288 -0.00090 0.00000 -0.01129 -0.01332 2.08957 A23 2.10753 -0.00012 0.00000 -0.01334 -0.01558 2.09195 A24 1.32465 -0.00041 0.00000 -0.00512 -0.00630 1.31835 A25 2.05836 0.00039 0.00000 -0.00102 -0.00110 2.05726 A26 2.12811 -0.00036 0.00000 -0.00771 -0.00956 2.11855 A27 2.06999 -0.00032 0.00000 -0.00497 -0.00505 2.06494 A28 1.72897 0.00043 0.00000 0.01541 0.01435 1.74331 A29 1.64419 -0.00044 0.00000 0.03158 0.03239 1.67658 A30 1.65945 0.00173 0.00000 0.05296 0.05281 1.71226 A31 2.10368 0.00008 0.00000 -0.02007 -0.02165 2.08203 A32 2.09882 -0.00044 0.00000 -0.00137 -0.00225 2.09657 A33 2.02103 -0.00027 0.00000 -0.01494 -0.01765 2.00338 A34 1.31758 -0.00168 0.00000 -0.07374 -0.07359 1.24399 D1 2.07065 0.00214 0.00000 0.03956 0.03809 2.10874 D2 -1.38979 -0.00234 0.00000 -0.10038 -0.09951 -1.48931 D3 0.39348 0.00006 0.00000 -0.01615 -0.01704 0.37644 D4 2.95495 -0.00158 0.00000 -0.07194 -0.07159 2.88336 D5 -0.44018 -0.00251 0.00000 -0.12390 -0.12414 -0.56432 D6 0.14559 0.00311 0.00000 0.07497 0.07362 0.21921 D7 3.03364 0.00218 0.00000 0.02301 0.02107 3.05471 D8 -1.58549 -0.00059 0.00000 -0.02939 -0.02992 -1.61540 D9 1.30257 -0.00152 0.00000 -0.08136 -0.08247 1.22010 D10 -3.07232 0.00014 0.00000 0.07955 0.07973 -2.99260 D11 -1.04504 0.00016 0.00000 0.07404 0.07339 -0.97165 D12 1.09601 0.00071 0.00000 0.07829 0.07757 1.17359 D13 -1.03471 -0.00015 0.00000 0.07159 0.07171 -0.96300 D14 0.99257 -0.00012 0.00000 0.06608 0.06537 1.05794 D15 3.13362 0.00043 0.00000 0.07033 0.06956 -3.08000 D16 1.08608 0.00043 0.00000 0.08069 0.08184 1.16792 D17 3.11336 0.00045 0.00000 0.07518 0.07550 -3.09432 D18 -1.02877 0.00100 0.00000 0.07943 0.07969 -0.94908 D19 -0.91388 0.00114 0.00000 0.09535 0.09404 -0.81984 D20 0.43766 0.00179 0.00000 0.07499 0.07433 0.51199 D21 -3.10030 0.00004 0.00000 -0.01781 -0.01744 -3.11773 D22 -1.24390 0.00057 0.00000 0.01125 0.01142 -1.23248 D23 -2.95797 0.00088 0.00000 0.02303 0.02189 -2.93608 D24 -0.21274 -0.00088 0.00000 -0.06978 -0.06988 -0.28262 D25 1.64365 -0.00035 0.00000 -0.04072 -0.04102 1.60263 D26 -2.12939 -0.00086 0.00000 -0.06884 -0.06657 -2.19595 D27 1.39068 0.00074 0.00000 0.01487 0.01487 1.40555 D28 -0.35684 -0.00004 0.00000 -0.02051 -0.01981 -0.37665 D29 0.90982 0.00019 0.00000 0.06265 0.06216 0.97198 D30 -1.21669 0.00013 0.00000 0.07308 0.07347 -1.14323 D31 3.03496 0.00024 0.00000 0.07722 0.07754 3.11251 D32 -1.20434 0.00007 0.00000 0.06841 0.06799 -1.13635 D33 2.95233 0.00001 0.00000 0.07884 0.07930 3.03162 D34 0.92080 0.00012 0.00000 0.08299 0.08337 1.00417 D35 3.05581 0.00031 0.00000 0.07698 0.07630 3.13211 D36 0.92929 0.00025 0.00000 0.08741 0.08760 1.01690 D37 -1.10223 0.00036 0.00000 0.09155 0.09168 -1.01055 D38 0.82381 -0.00083 0.00000 0.03225 0.03011 0.85392 D39 0.39047 -0.00007 0.00000 -0.02004 -0.02172 0.36875 D40 -1.34752 -0.00140 0.00000 -0.06242 -0.06348 -1.41100 D41 2.14366 0.00226 0.00000 0.05676 0.05397 2.19763 D42 -1.56630 -0.00057 0.00000 -0.02161 -0.02180 -1.58810 D43 1.32541 -0.00197 0.00000 -0.08520 -0.08601 1.23940 D44 3.02135 -0.00220 0.00000 -0.09109 -0.09008 2.93127 D45 -0.37013 -0.00359 0.00000 -0.15467 -0.15429 -0.52442 D46 0.24750 0.00167 0.00000 0.03436 0.03354 0.28103 D47 3.13921 0.00028 0.00000 -0.02922 -0.03067 3.10853 D48 -1.26831 0.00158 0.00000 0.02353 0.02405 -1.24425 D49 0.48376 0.00135 0.00000 0.06544 0.06526 0.54902 D50 -3.03722 -0.00063 0.00000 -0.04883 -0.04767 -3.08489 D51 1.62180 0.00028 0.00000 -0.03992 -0.03989 1.58191 D52 -2.90932 0.00004 0.00000 0.00199 0.00131 -2.90800 D53 -0.14712 -0.00193 0.00000 -0.11228 -0.11161 -0.25872 D54 -0.36428 -0.00009 0.00000 -0.02418 -0.02374 -0.38802 D55 1.44364 0.00139 0.00000 0.02662 0.02616 1.46981 D56 -2.06013 -0.00041 0.00000 -0.08373 -0.08297 -2.14310 Item Value Threshold Converged? Maximum Force 0.005253 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.158789 0.001800 NO RMS Displacement 0.046726 0.001200 NO Predicted change in Energy=-4.152239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259921 -0.379713 1.537712 2 1 0 -1.384020 0.673604 1.695708 3 1 0 -2.163957 -0.958467 1.581859 4 6 0 -0.047914 -0.982006 1.834479 5 1 0 -0.018335 -2.054965 1.900620 6 6 0 1.147930 -0.302333 1.691785 7 1 0 1.166902 0.762758 1.813678 8 1 0 2.081351 -0.790620 1.905278 9 6 0 -1.125733 -0.240219 -0.537025 10 1 0 -1.161417 -1.301736 -0.687967 11 1 0 -2.049988 0.271800 -0.733035 12 6 0 0.076462 0.432035 -0.671942 13 1 0 0.050046 1.506685 -0.711336 14 6 0 1.282544 -0.184874 -0.390376 15 1 0 1.384009 -1.239819 -0.557024 16 1 0 2.200275 0.371341 -0.451777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072306 0.000000 3 H 1.074330 1.812434 0.000000 4 C 1.385564 2.132014 2.131198 0.000000 5 H 2.116532 3.058132 2.430557 1.075402 0.000000 6 C 2.414016 2.713529 3.378045 1.382881 2.115539 7 H 2.696455 2.555205 3.756458 2.126127 3.058089 8 H 3.386451 3.767847 4.260916 2.139021 2.450974 9 C 2.083747 2.426290 2.466467 2.708500 3.234462 10 H 2.411116 3.103777 2.505001 2.775761 2.928272 11 H 2.490977 2.550245 2.623981 3.488905 4.059259 12 C 2.706922 2.792334 3.468802 2.880474 3.579417 13 H 3.214456 2.923086 4.029581 3.561510 4.417278 14 C 3.196814 3.492749 4.045556 2.712106 3.230819 15 H 3.481101 4.049441 4.152353 2.799314 2.944664 16 H 4.061416 4.189299 4.995055 3.480354 4.042642 6 7 8 9 10 6 C 0.000000 7 H 1.072211 0.000000 8 H 1.074839 1.804880 0.000000 9 C 3.184493 3.433358 4.068559 0.000000 10 H 3.463396 3.992673 4.183504 1.072789 0.000000 11 H 4.054141 4.132211 5.015715 1.074631 1.807653 12 C 2.697136 2.734364 3.486621 1.383980 2.130390 13 H 3.202013 2.859457 4.031189 2.112940 3.058663 14 C 2.089811 2.401923 2.505005 2.413373 2.703496 15 H 2.447806 3.110897 2.598268 2.701556 2.549544 16 H 2.481153 2.520585 2.630590 3.382839 3.762439 11 12 13 14 15 11 H 0.000000 12 C 2.133354 0.000000 13 H 2.436299 1.075696 0.000000 14 C 3.381086 1.383651 2.117413 0.000000 15 H 3.756103 2.125554 3.057214 1.072836 0.000000 16 H 4.260722 2.136057 2.445376 1.074883 1.809200 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 -1.050025 -1.176768 -0.252363 2 1 0 -0.886961 -1.266178 -1.308420 3 1 0 -1.345986 -2.082934 0.243071 4 6 0 -1.413730 0.046741 0.286647 5 1 0 -1.803289 0.062938 1.288880 6 6 0 -0.968694 1.235861 -0.261348 7 1 0 -0.755693 1.285651 -1.311009 8 1 0 -1.242024 2.176271 0.181596 9 6 0 0.970903 -1.237115 0.251829 10 1 0 0.785122 -1.306224 1.306147 11 1 0 1.235719 -2.166314 -0.218588 12 6 0 1.406826 -0.041073 -0.291175 13 1 0 1.771816 -0.051557 -1.303003 14 6 0 1.052543 1.174835 0.266088 15 1 0 0.895267 1.240867 1.325277 16 1 0 1.359099 2.092589 -0.202020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5753417 3.9308472 2.4339454 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 230.7273868273 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.000565 0.004377 0.029366 Ang= 3.40 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=4724575. 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) = -231.618071952 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.001767169 -0.001120458 -0.009411568 2 1 -0.000538633 0.000268902 0.001348242 3 1 -0.000727580 0.000728865 0.003760177 4 6 -0.000711404 -0.000975186 0.004364009 5 1 0.000218024 -0.000389293 -0.000388326 6 6 0.000524928 0.001315238 -0.006984920 7 1 -0.000008411 0.000542458 0.003260374 8 1 -0.000737856 -0.000889298 0.000759126 9 6 -0.000196911 -0.000714987 0.007997508 10 1 0.000269117 -0.000076754 -0.002733925 11 1 0.000125085 0.000114094 -0.001208816 12 6 0.000549443 0.001191922 -0.004863213 13 1 0.000415724 0.000260404 -0.000236243 14 6 -0.001194442 0.000002617 0.006902913 15 1 0.000582848 -0.000359224 -0.000235911 16 1 -0.000337102 0.000100701 -0.002329426 ------------------------------------------------------------------- Cartesian Forces: Max 0.009411568 RMS 0.002697188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262521 RMS 0.000666590 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00219 0.01210 0.02037 0.02203 0.02280 Eigenvalues --- 0.02933 0.03235 0.03394 0.04280 0.04523 Eigenvalues --- 0.04919 0.05008 0.05913 0.06316 0.06823 Eigenvalues --- 0.07154 0.07190 0.07354 0.07789 0.07891 Eigenvalues --- 0.08073 0.08810 0.09600 0.11334 0.13693 Eigenvalues --- 0.15203 0.15342 0.17351 0.32997 0.33311 Eigenvalues --- 0.33564 0.34179 0.36526 0.36527 0.36734 Eigenvalues --- 0.36739 0.36950 0.36951 0.41814 0.43744 Eigenvalues --- 0.47572 0.47771 Eigenvectors required to have negative eigenvalues: R10 R4 D33 D34 D32 1 0.37208 -0.23689 -0.20110 -0.19755 -0.18744 D30 D36 D31 D37 D29 1 -0.18339 -0.18136 -0.17985 -0.17781 -0.16974 RFO step: Lambda0=2.430492797D-04 Lambda=-1.96080475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03961302 RMS(Int)= 0.00142780 Iteration 2 RMS(Cart)= 0.00122997 RMS(Int)= 0.00055841 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00055841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02636 0.00053 0.00000 0.00279 0.00279 2.02915 R2 2.03019 0.00002 0.00000 0.00137 0.00148 2.03167 R3 2.61834 0.00002 0.00000 -0.00300 -0.00287 2.61547 R4 3.93771 -0.00222 0.00000 -0.04740 -0.04770 3.89001 R5 4.73377 0.00068 0.00000 -0.00613 -0.00586 4.72790 R6 2.03222 0.00037 0.00000 0.00123 0.00123 2.03345 R7 2.61327 0.00047 0.00000 0.01231 0.01213 2.62539 R8 2.02619 0.00076 0.00000 0.00334 0.00354 2.02973 R9 2.03115 -0.00009 0.00000 0.00033 0.00033 2.03148 R10 3.94917 -0.00226 0.00000 -0.18666 -0.18695 3.76222 R11 4.76322 0.00069 0.00000 0.07436 0.07442 4.83764 R12 2.02728 0.00032 0.00000 0.00200 0.00208 2.02936 R13 2.03076 0.00017 0.00000 0.00166 0.00166 2.03242 R14 2.61534 0.00079 0.00000 -0.00085 -0.00069 2.61465 R15 2.03277 0.00026 0.00000 0.00091 0.00091 2.03369 R16 2.61472 -0.00007 0.00000 0.01287 0.01272 2.62744 R17 2.02737 0.00045 0.00000 0.00324 0.00324 2.03061 R18 2.03123 -0.00025 0.00000 0.00114 0.00114 2.03237 A1 2.01057 -0.00044 0.00000 -0.01298 -0.01336 1.99720 A2 2.09055 0.00013 0.00000 -0.00205 -0.00231 2.08825 A3 1.65931 0.00019 0.00000 0.00111 0.00122 1.66053 A4 2.08645 -0.00052 0.00000 -0.00963 -0.01049 2.07596 A5 1.70234 0.00117 0.00000 0.03239 0.03259 1.73494 A6 1.75791 0.00045 0.00000 0.01975 0.01944 1.77735 A7 1.26591 -0.00102 0.00000 -0.01205 -0.01249 1.25341 A8 2.06115 0.00026 0.00000 0.00795 0.00785 2.06900 A9 2.11845 -0.00062 0.00000 -0.02363 -0.02421 2.09424 A10 2.06342 0.00021 0.00000 0.00424 0.00392 2.06734 A11 2.08495 0.00012 0.00000 -0.01891 -0.02070 2.06425 A12 2.10273 -0.00086 0.00000 -0.01220 -0.01282 2.08991 A13 1.75802 0.00010 0.00000 0.01399 0.01355 1.77158 A14 1.99690 0.00018 0.00000 -0.00771 -0.00907 1.98783 A15 1.62712 0.00079 0.00000 0.06176 0.06221 1.68933 A16 1.73908 0.00039 0.00000 0.00909 0.00937 1.74845 A17 1.31896 -0.00086 0.00000 -0.08367 -0.08348 1.23549 A18 1.64257 0.00022 0.00000 0.00678 0.00652 1.64909 A19 1.72958 0.00067 0.00000 0.01435 0.01447 1.74405 A20 1.75740 0.00056 0.00000 0.01983 0.01971 1.77711 A21 2.00114 -0.00010 0.00000 -0.00780 -0.00810 1.99304 A22 2.08957 -0.00006 0.00000 -0.00231 -0.00226 2.08730 A23 2.09195 -0.00053 0.00000 -0.00936 -0.00987 2.08208 A24 1.31835 -0.00034 0.00000 0.00916 0.00883 1.32718 A25 2.05726 0.00092 0.00000 0.01145 0.01111 2.06837 A26 2.11855 -0.00101 0.00000 -0.02235 -0.02288 2.09566 A27 2.06494 -0.00009 0.00000 -0.00113 -0.00129 2.06365 A28 1.74331 0.00083 0.00000 0.02209 0.02144 1.76475 A29 1.67658 -0.00050 0.00000 0.03188 0.03260 1.70919 A30 1.71226 0.00072 0.00000 0.04094 0.04104 1.75330 A31 2.08203 0.00040 0.00000 -0.01942 -0.02087 2.06115 A32 2.09657 -0.00089 0.00000 -0.01103 -0.01205 2.08453 A33 2.00338 -0.00001 0.00000 -0.01423 -0.01651 1.98687 A34 1.24399 -0.00042 0.00000 -0.06153 -0.06194 1.18205 D1 2.10874 0.00088 0.00000 0.00352 0.00288 2.11162 D2 -1.48931 -0.00094 0.00000 -0.05214 -0.05199 -1.54130 D3 0.37644 0.00018 0.00000 -0.01113 -0.01153 0.36491 D4 2.88336 -0.00042 0.00000 -0.02715 -0.02716 2.85620 D5 -0.56432 -0.00091 0.00000 -0.06860 -0.06896 -0.63328 D6 0.21921 0.00165 0.00000 0.03406 0.03363 0.25284 D7 3.05471 0.00116 0.00000 -0.00739 -0.00816 3.04655 D8 -1.61540 0.00014 0.00000 -0.01410 -0.01424 -1.62964 D9 1.22010 -0.00035 0.00000 -0.05554 -0.05603 1.16406 D10 -2.99260 0.00004 0.00000 0.05624 0.05625 -2.93635 D11 -0.97165 0.00009 0.00000 0.05194 0.05176 -0.91989 D12 1.17359 -0.00007 0.00000 0.05289 0.05266 1.22624 D13 -0.96300 -0.00018 0.00000 0.04850 0.04842 -0.91459 D14 1.05794 -0.00013 0.00000 0.04421 0.04392 1.10187 D15 -3.08000 -0.00029 0.00000 0.04516 0.04482 -3.03518 D16 1.16792 -0.00025 0.00000 0.05370 0.05388 1.22179 D17 -3.09432 -0.00019 0.00000 0.04940 0.04938 -3.04494 D18 -0.94908 -0.00036 0.00000 0.05036 0.05028 -0.89880 D19 -0.81984 0.00037 0.00000 0.05124 0.05086 -0.76898 D20 0.51199 0.00142 0.00000 0.06576 0.06515 0.57714 D21 -3.11773 0.00017 0.00000 -0.02627 -0.02573 3.13972 D22 -1.23248 0.00039 0.00000 -0.01039 -0.01023 -1.24271 D23 -2.93608 0.00094 0.00000 0.02488 0.02406 -2.91201 D24 -0.28262 -0.00031 0.00000 -0.06715 -0.06681 -0.34943 D25 1.60263 -0.00010 0.00000 -0.05127 -0.05131 1.55132 D26 -2.19595 -0.00053 0.00000 -0.06989 -0.06855 -2.26450 D27 1.40555 0.00092 0.00000 0.01779 0.01797 1.42352 D28 -0.37665 0.00009 0.00000 -0.02052 -0.02064 -0.39728 D29 0.97198 0.00071 0.00000 0.07239 0.07252 1.04450 D30 -1.14323 0.00024 0.00000 0.07899 0.07951 -1.06372 D31 3.11251 0.00023 0.00000 0.07918 0.07982 -3.09086 D32 -1.13635 0.00037 0.00000 0.07374 0.07368 -1.06268 D33 3.03162 -0.00010 0.00000 0.08034 0.08066 3.11228 D34 1.00417 -0.00011 0.00000 0.08053 0.08097 1.08514 D35 3.13211 -0.00004 0.00000 0.06707 0.06666 -3.08442 D36 1.01690 -0.00050 0.00000 0.07367 0.07364 1.09054 D37 -1.01055 -0.00052 0.00000 0.07386 0.07395 -0.93660 D38 0.85392 -0.00066 0.00000 0.02459 0.02267 0.87658 D39 0.36875 -0.00003 0.00000 -0.01485 -0.01532 0.35343 D40 -1.41100 -0.00087 0.00000 -0.03278 -0.03312 -1.44412 D41 2.19763 0.00075 0.00000 0.01203 0.01129 2.20891 D42 -1.58810 -0.00036 0.00000 -0.02558 -0.02546 -1.61356 D43 1.23940 -0.00101 0.00000 -0.06879 -0.06908 1.17032 D44 2.93127 -0.00095 0.00000 -0.04521 -0.04480 2.88647 D45 -0.52442 -0.00161 0.00000 -0.08843 -0.08841 -0.61283 D46 0.28103 0.00063 0.00000 0.00138 0.00126 0.28229 D47 3.10853 -0.00002 0.00000 -0.04183 -0.04236 3.06618 D48 -1.24425 0.00072 0.00000 -0.00128 -0.00107 -1.24532 D49 0.54902 0.00075 0.00000 0.04418 0.04386 0.59287 D50 -3.08489 -0.00038 0.00000 -0.06123 -0.06035 3.13795 D51 1.58191 0.00024 0.00000 -0.04252 -0.04240 1.53951 D52 -2.90800 0.00028 0.00000 0.00295 0.00253 -2.90548 D53 -0.25872 -0.00086 0.00000 -0.10246 -0.10168 -0.36040 D54 -0.38802 -0.00010 0.00000 -0.02234 -0.02149 -0.40951 D55 1.46981 0.00107 0.00000 0.02712 0.02692 1.49673 D56 -2.14310 0.00011 0.00000 -0.07524 -0.07434 -2.21744 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.140792 0.001800 NO RMS Displacement 0.039450 0.001200 NO Predicted change in Energy=-9.589495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253964 -0.409921 1.520576 2 1 0 -1.409553 0.635729 1.708768 3 1 0 -2.143780 -1.010125 1.582639 4 6 0 -0.034069 -0.986828 1.828181 5 1 0 0.026687 -2.059436 1.889139 6 6 0 1.140100 -0.266640 1.647054 7 1 0 1.113748 0.796192 1.799871 8 1 0 2.085305 -0.718025 1.888900 9 6 0 -1.123708 -0.211947 -0.524243 10 1 0 -1.187489 -1.266833 -0.714993 11 1 0 -2.034525 0.326631 -0.716762 12 6 0 0.089865 0.436544 -0.669482 13 1 0 0.095917 1.511915 -0.710748 14 6 0 1.272355 -0.215766 -0.338779 15 1 0 1.331184 -1.274859 -0.510604 16 1 0 2.210161 0.296837 -0.458880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073782 0.000000 3 H 1.075113 1.806608 0.000000 4 C 1.384048 2.130472 2.124080 0.000000 5 H 2.120568 3.059287 2.430210 1.076055 0.000000 6 C 2.401681 2.705330 3.367608 1.389299 2.124243 7 H 2.671849 2.530039 3.731147 2.120718 3.056841 8 H 3.373619 3.752217 4.250209 2.137215 2.457089 9 C 2.058505 2.405535 2.473173 2.705855 3.249775 10 H 2.395096 3.089283 2.501899 2.806513 2.980594 11 H 2.481423 2.523752 2.661972 3.493384 4.090553 12 C 2.705315 2.818510 3.486268 2.877441 3.574975 13 H 3.239512 2.981308 4.078793 3.564657 4.418003 14 C 3.142798 3.479960 3.999103 2.645183 3.148717 15 H 3.399529 4.010934 4.065356 2.723379 2.841837 16 H 4.051903 4.232715 4.983247 3.451813 3.979041 6 7 8 9 10 6 C 0.000000 7 H 1.074085 0.000000 8 H 1.075012 1.801306 0.000000 9 C 3.137251 3.379949 4.046867 0.000000 10 H 3.463715 3.984508 4.218130 1.073889 0.000000 11 H 4.002229 4.057776 4.985356 1.075508 1.804605 12 C 2.638901 2.697293 3.443854 1.383616 2.129600 13 H 3.132540 2.802044 3.960867 2.119899 3.060815 14 C 1.990881 2.371294 2.423985 2.403233 2.701316 15 H 2.389247 3.110438 2.576117 2.675156 2.526965 16 H 2.428476 2.559967 2.560782 3.373102 3.748957 11 12 13 14 15 11 H 0.000000 12 C 2.127756 0.000000 13 H 2.437974 1.076180 0.000000 14 C 3.372316 1.390380 2.123029 0.000000 15 H 3.732997 2.120145 3.054841 1.074552 0.000000 16 H 4.252617 2.135305 2.451506 1.075485 1.801528 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 -1.039811 -1.175423 -0.229571 2 1 0 -0.899891 -1.292148 -1.287780 3 1 0 -1.362444 -2.066959 0.277323 4 6 0 -1.411315 0.056557 0.280133 5 1 0 -1.803109 0.101857 1.281302 6 6 0 -0.914524 1.222237 -0.289549 7 1 0 -0.724971 1.231148 -1.346739 8 1 0 -1.207073 2.177050 0.108441 9 6 0 0.966006 -1.234729 0.229365 10 1 0 0.807302 -1.336776 1.286548 11 1 0 1.242385 -2.148962 -0.265114 12 6 0 1.409490 -0.027842 -0.281654 13 1 0 1.789117 -0.004734 -1.288388 14 6 0 0.989193 1.167613 0.290528 15 1 0 0.821492 1.189309 1.351691 16 1 0 1.342963 2.099735 -0.112787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6154877 4.0339273 2.4841209 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 232.1158797949 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000114 0.004344 -0.000680 Ang= -0.50 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=4724663. 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) = -231.619191489 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 0.001925739 -0.003495899 0.005458877 2 1 0.000476504 -0.000172759 -0.000681334 3 1 -0.000947144 0.000688306 0.001032733 4 6 -0.009067890 -0.000657990 0.001036027 5 1 0.000053208 0.000344281 -0.000246615 6 6 0.006911351 0.003074022 -0.008546651 7 1 0.000914236 0.000040895 0.002428002 8 1 0.000004005 -0.000753811 0.001533963 9 6 0.002291247 0.002652177 -0.005060245 10 1 0.000603411 0.000364090 -0.000272784 11 1 -0.000202828 -0.000240256 -0.000190124 12 6 -0.008500140 0.000283611 -0.001893990 13 1 -0.000176596 -0.000348827 -0.000565938 14 6 0.004492297 -0.002399775 0.007596039 15 1 0.001156966 0.000089232 -0.000832084 16 1 0.000065634 0.000532703 -0.000795877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067890 RMS 0.003143470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007076458 RMS 0.001210189 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00983 0.01564 0.02126 0.02222 0.02297 Eigenvalues --- 0.02973 0.03283 0.03439 0.04292 0.04700 Eigenvalues --- 0.05033 0.05140 0.05816 0.06155 0.06719 Eigenvalues --- 0.06985 0.07140 0.07292 0.07607 0.07796 Eigenvalues --- 0.08050 0.08908 0.09765 0.11302 0.13851 Eigenvalues --- 0.14955 0.15152 0.17200 0.32904 0.33160 Eigenvalues --- 0.33409 0.34187 0.36526 0.36528 0.36734 Eigenvalues --- 0.36739 0.36950 0.36951 0.41964 0.43654 Eigenvalues --- 0.47571 0.47774 Eigenvectors required to have negative eigenvalues: R10 R4 D34 D53 D33 1 0.42631 -0.24975 -0.18536 0.18439 -0.18412 A17 D31 D32 D30 D37 1 0.18116 -0.16819 -0.16747 -0.16696 -0.16670 RFO step: Lambda0=9.870159095D-04 Lambda=-7.56822573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03060956 RMS(Int)= 0.00072225 Iteration 2 RMS(Cart)= 0.00064523 RMS(Int)= 0.00028115 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 -0.00036 0.00000 -0.00053 -0.00053 2.02862 R2 2.03167 -0.00003 0.00000 0.00060 0.00062 2.03229 R3 2.61547 -0.00236 0.00000 0.00790 0.00801 2.62348 R4 3.89001 0.00342 0.00000 -0.04305 -0.04312 3.84689 R5 4.72790 0.00150 0.00000 0.05429 0.05443 4.78233 R6 2.03345 -0.00035 0.00000 -0.00044 -0.00044 2.03301 R7 2.62539 0.00708 0.00000 -0.00527 -0.00540 2.61999 R8 2.02973 0.00023 0.00000 -0.00028 -0.00018 2.02954 R9 2.03148 0.00067 0.00000 0.00113 0.00113 2.03261 R10 3.76222 -0.00274 0.00000 0.10615 0.10570 3.86792 R11 4.83764 -0.00012 0.00000 -0.01955 -0.01932 4.81832 R12 2.02936 -0.00037 0.00000 -0.00064 -0.00063 2.02873 R13 2.03242 0.00009 0.00000 -0.00015 -0.00015 2.03226 R14 2.61465 -0.00256 0.00000 0.00702 0.00715 2.62181 R15 2.03369 -0.00033 0.00000 -0.00038 -0.00038 2.03330 R16 2.62744 0.00663 0.00000 -0.00611 -0.00622 2.62121 R17 2.03061 0.00011 0.00000 -0.00108 -0.00108 2.02953 R18 2.03237 0.00060 0.00000 0.00066 0.00067 2.03304 A1 1.99720 -0.00004 0.00000 -0.00535 -0.00574 1.99146 A2 2.08825 0.00007 0.00000 -0.00881 -0.00879 2.07946 A3 1.66053 -0.00044 0.00000 0.01338 0.01330 1.67383 A4 2.07596 0.00023 0.00000 -0.00460 -0.00487 2.07110 A5 1.73494 0.00011 0.00000 0.01869 0.01892 1.75386 A6 1.77735 -0.00018 0.00000 0.00466 0.00441 1.78176 A7 1.25341 -0.00017 0.00000 -0.02475 -0.02495 1.22847 A8 2.06900 -0.00025 0.00000 -0.00800 -0.00799 2.06101 A9 2.09424 0.00082 0.00000 0.01693 0.01695 2.11119 A10 2.06734 -0.00059 0.00000 -0.00648 -0.00663 2.06071 A11 2.06425 -0.00086 0.00000 0.01397 0.01389 2.07813 A12 2.08991 0.00042 0.00000 -0.00224 -0.00223 2.08767 A13 1.77158 -0.00045 0.00000 -0.00276 -0.00322 1.76835 A14 1.98783 -0.00029 0.00000 -0.00092 -0.00082 1.98702 A15 1.68933 0.00141 0.00000 -0.03063 -0.03057 1.65876 A16 1.74845 0.00041 0.00000 0.01313 0.01326 1.76171 A17 1.23549 -0.00110 0.00000 0.05139 0.05126 1.28675 A18 1.64909 -0.00107 0.00000 0.02193 0.02192 1.67101 A19 1.74405 0.00061 0.00000 0.00817 0.00837 1.75242 A20 1.77711 0.00017 0.00000 0.00559 0.00524 1.78235 A21 1.99304 -0.00005 0.00000 -0.00521 -0.00552 1.98753 A22 2.08730 0.00043 0.00000 -0.00396 -0.00393 2.08338 A23 2.08208 -0.00024 0.00000 -0.00884 -0.00911 2.07297 A24 1.32718 0.00098 0.00000 -0.02835 -0.02829 1.29889 A25 2.06837 -0.00023 0.00000 -0.00909 -0.00921 2.05916 A26 2.09566 0.00039 0.00000 0.01252 0.01261 2.10827 A27 2.06365 -0.00016 0.00000 -0.00160 -0.00166 2.06199 A28 1.76475 0.00048 0.00000 0.00081 0.00009 1.76484 A29 1.70919 0.00044 0.00000 -0.02807 -0.02766 1.68152 A30 1.75330 -0.00012 0.00000 -0.00604 -0.00609 1.74721 A31 2.06115 -0.00066 0.00000 0.01221 0.01209 2.07324 A32 2.08453 0.00049 0.00000 0.00122 0.00151 2.08603 A33 1.98687 -0.00030 0.00000 0.00511 0.00463 1.99150 A34 1.18205 0.00007 0.00000 0.02982 0.02936 1.21142 D1 2.11162 -0.00050 0.00000 0.02948 0.02929 2.14090 D2 -1.54130 0.00001 0.00000 -0.00935 -0.00920 -1.55049 D3 0.36491 -0.00005 0.00000 0.00657 0.00648 0.37139 D4 2.85620 0.00024 0.00000 -0.00210 -0.00204 2.85416 D5 -0.63328 0.00008 0.00000 0.00435 0.00411 -0.62917 D6 0.25284 -0.00027 0.00000 0.03768 0.03743 0.29028 D7 3.04655 -0.00043 0.00000 0.04413 0.04358 3.09013 D8 -1.62964 -0.00038 0.00000 0.01388 0.01362 -1.61602 D9 1.16406 -0.00054 0.00000 0.02032 0.01976 1.18382 D10 -2.93635 -0.00019 0.00000 -0.03025 -0.03035 -2.96670 D11 -0.91989 -0.00038 0.00000 -0.02914 -0.02920 -0.94910 D12 1.22624 -0.00036 0.00000 -0.03378 -0.03413 1.19212 D13 -0.91459 -0.00031 0.00000 -0.02934 -0.02942 -0.94401 D14 1.10187 -0.00050 0.00000 -0.02824 -0.02828 1.07359 D15 -3.03518 -0.00048 0.00000 -0.03288 -0.03320 -3.06838 D16 1.22179 -0.00008 0.00000 -0.02614 -0.02629 1.19550 D17 -3.04494 -0.00027 0.00000 -0.02504 -0.02515 -3.07009 D18 -0.89880 -0.00025 0.00000 -0.02968 -0.03007 -0.92887 D19 -0.76898 -0.00065 0.00000 -0.01007 -0.00988 -0.77885 D20 0.57714 0.00072 0.00000 0.00374 0.00353 0.58066 D21 3.13972 -0.00075 0.00000 0.02366 0.02402 -3.11944 D22 -1.24271 -0.00038 0.00000 0.03694 0.03715 -1.20557 D23 -2.91201 0.00062 0.00000 0.00988 0.00940 -2.90262 D24 -0.34943 -0.00084 0.00000 0.02979 0.02990 -0.31953 D25 1.55132 -0.00048 0.00000 0.04307 0.04302 1.59434 D26 -2.26450 -0.00030 0.00000 0.03811 0.03904 -2.22546 D27 1.42352 0.00084 0.00000 0.02011 0.02048 1.44400 D28 -0.39728 -0.00023 0.00000 0.02057 0.02064 -0.37665 D29 1.04450 -0.00156 0.00000 -0.06423 -0.06404 0.98046 D30 -1.06372 -0.00113 0.00000 -0.06861 -0.06838 -1.13210 D31 -3.09086 -0.00091 0.00000 -0.06478 -0.06454 3.12779 D32 -1.06268 -0.00097 0.00000 -0.06880 -0.06874 -1.13142 D33 3.11228 -0.00054 0.00000 -0.07318 -0.07308 3.03920 D34 1.08514 -0.00032 0.00000 -0.06935 -0.06924 1.01591 D35 -3.08442 -0.00112 0.00000 -0.06285 -0.06276 3.13600 D36 1.09054 -0.00069 0.00000 -0.06722 -0.06710 1.02344 D37 -0.93660 -0.00047 0.00000 -0.06339 -0.06326 -0.99986 D38 0.87658 -0.00080 0.00000 -0.03568 -0.03662 0.83997 D39 0.35343 -0.00013 0.00000 0.00567 0.00557 0.35900 D40 -1.44412 -0.00029 0.00000 -0.01296 -0.01317 -1.45729 D41 2.20891 -0.00049 0.00000 0.02475 0.02425 2.23317 D42 -1.61356 -0.00109 0.00000 0.01619 0.01622 -1.59734 D43 1.17032 -0.00111 0.00000 0.02147 0.02122 1.19154 D44 2.88647 -0.00006 0.00000 -0.01226 -0.01202 2.87445 D45 -0.61283 -0.00008 0.00000 -0.00698 -0.00702 -0.61985 D46 0.28229 -0.00033 0.00000 0.02622 0.02609 0.30838 D47 3.06618 -0.00035 0.00000 0.03150 0.03108 3.09726 D48 -1.24532 -0.00017 0.00000 0.03399 0.03420 -1.21112 D49 0.59287 0.00041 0.00000 0.00545 0.00554 0.59841 D50 3.13795 -0.00054 0.00000 0.04031 0.04094 -3.10430 D51 1.53951 -0.00020 0.00000 0.03773 0.03769 1.57720 D52 -2.90548 0.00038 0.00000 0.00920 0.00903 -2.89645 D53 -0.36040 -0.00057 0.00000 0.04405 0.04443 -0.31597 D54 -0.40951 0.00010 0.00000 0.01791 0.01867 -0.39084 D55 1.49673 0.00080 0.00000 0.01538 0.01534 1.51206 D56 -2.21744 -0.00025 0.00000 0.05121 0.05166 -2.16578 Item Value Threshold Converged? Maximum Force 0.007076 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.118580 0.001800 NO RMS Displacement 0.030601 0.001200 NO Predicted change in Energy= 1.584513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258207 -0.391169 1.509381 2 1 0 -1.394729 0.657637 1.693159 3 1 0 -2.157129 -0.974074 1.602825 4 6 0 -0.044586 -0.982079 1.833860 5 1 0 -0.005735 -2.055058 1.901657 6 6 0 1.148832 -0.294882 1.673464 7 1 0 1.163192 0.768275 1.824927 8 1 0 2.078228 -0.780775 1.912351 9 6 0 -1.127591 -0.233574 -0.515988 10 1 0 -1.177306 -1.288424 -0.709225 11 1 0 -2.041504 0.291599 -0.729301 12 6 0 0.078772 0.431955 -0.679209 13 1 0 0.059852 1.506652 -0.728135 14 6 0 1.279672 -0.187697 -0.366351 15 1 0 1.375874 -1.244018 -0.534770 16 1 0 2.200597 0.359102 -0.468011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073501 0.000000 3 H 1.075440 1.803301 0.000000 4 C 1.388285 2.128697 2.125154 0.000000 5 H 2.119220 3.054749 2.426175 1.075821 0.000000 6 C 2.414545 2.716134 3.375747 1.386439 2.117384 7 H 2.703156 2.563701 3.756280 2.126628 3.056712 8 H 3.383190 3.765436 4.251050 2.133782 2.442706 9 C 2.035686 2.397070 2.469343 2.693500 3.228215 10 H 2.394541 3.099334 2.530700 2.800747 2.962601 11 H 2.468081 2.533893 2.655957 3.489947 4.071006 12 C 2.693505 2.801832 3.490537 2.886213 3.585142 13 H 3.216440 2.949457 4.062312 3.573305 4.427853 14 C 3.162373 3.479740 4.038272 2.688053 3.206738 15 H 3.441553 4.031897 4.138151 2.774298 2.915957 16 H 4.054172 4.205490 5.005547 3.483996 4.038737 6 7 8 9 10 6 C 0.000000 7 H 1.073989 0.000000 8 H 1.075610 1.801247 0.000000 9 C 3.159044 3.425094 4.058760 0.000000 10 H 3.474945 4.016201 4.210567 1.073556 0.000000 11 H 4.036766 4.125697 5.010040 1.075428 1.801031 12 C 2.684844 2.749505 3.490662 1.387401 2.130337 13 H 3.193600 2.877618 4.034641 2.117407 3.056693 14 C 2.046815 2.393565 2.486347 2.412345 2.714019 15 H 2.414270 3.108492 2.587720 2.699757 2.559519 16 H 2.473827 2.549744 2.642048 3.380888 3.766000 11 12 13 14 15 11 H 0.000000 12 C 2.125506 0.000000 13 H 2.427355 1.075977 0.000000 14 C 3.375154 1.387087 2.118883 0.000000 15 H 3.751590 2.124199 3.055403 1.073979 0.000000 16 H 4.250676 2.133555 2.442811 1.075839 1.804056 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 -1.001224 -1.198806 -0.242571 2 1 0 -0.855494 -1.293318 -1.301927 3 1 0 -1.329533 -2.103153 0.237991 4 6 0 -1.416605 0.019863 0.276699 5 1 0 -1.814494 0.035406 1.276116 6 6 0 -0.973456 1.215449 -0.267734 7 1 0 -0.783017 1.269269 -1.323332 8 1 0 -1.292915 2.147105 0.164586 9 6 0 0.975561 -1.217620 0.243211 10 1 0 0.825057 -1.309621 1.302176 11 1 0 1.284077 -2.130871 -0.233585 12 6 0 1.415422 -0.009916 -0.279144 13 1 0 1.797236 -0.004119 -1.285082 14 6 0 1.001239 1.194436 0.270400 15 1 0 0.836039 1.249721 1.330157 16 1 0 1.327423 2.119142 -0.172264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885959 3.9905245 2.4541866 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 231.3325154932 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000240 -0.001117 -0.009849 Ang= -1.14 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) = -231.619150046 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000320451 0.000913631 -0.002914106 2 1 0.000031712 0.000350975 0.000287423 3 1 -0.000658245 0.000458990 0.000226961 4 6 0.001733894 -0.001035201 0.000269676 5 1 0.000053189 -0.000123306 0.000018391 6 6 -0.000450453 0.001634494 -0.000922490 7 1 -0.000100581 -0.000174168 0.001212221 8 1 -0.000232945 -0.000717038 -0.000701336 9 6 -0.002154379 -0.001320948 0.002785456 10 1 0.000626326 -0.000312554 -0.000709946 11 1 -0.000528129 -0.000186620 -0.000098416 12 6 0.002347068 0.000962370 0.000636550 13 1 0.000189671 0.000022428 -0.000390854 14 6 -0.000653093 -0.000604406 0.000206198 15 1 0.000479320 -0.000020107 0.000199512 16 1 -0.000362904 0.000151459 -0.000105239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914106 RMS 0.000963482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042655 RMS 0.000392635 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01524 0.01417 0.02011 0.02214 0.02296 Eigenvalues --- 0.02979 0.03286 0.03411 0.04285 0.04728 Eigenvalues --- 0.05027 0.05154 0.05762 0.06106 0.06707 Eigenvalues --- 0.07040 0.07147 0.07226 0.07630 0.07760 Eigenvalues --- 0.08044 0.08851 0.09853 0.11368 0.13911 Eigenvalues --- 0.15008 0.15201 0.17274 0.33114 0.33389 Eigenvalues --- 0.33464 0.34048 0.36526 0.36528 0.36734 Eigenvalues --- 0.36738 0.36949 0.36951 0.41960 0.43832 Eigenvalues --- 0.47558 0.47749 Eigenvectors required to have negative eigenvalues: R10 R4 D33 D34 D36 1 -0.35889 0.32557 0.18233 0.18136 0.17260 D53 D37 D32 D30 D56 1 -0.17165 0.17162 0.16055 0.15826 -0.15813 RFO step: Lambda0=9.175780457D-05 Lambda=-1.66991419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00891169 RMS(Int)= 0.00008020 Iteration 2 RMS(Cart)= 0.00006403 RMS(Int)= 0.00004108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00039 0.00000 0.00091 0.00091 2.02954 R2 2.03229 0.00039 0.00000 0.00117 0.00116 2.03345 R3 2.62348 0.00154 0.00000 0.00023 0.00025 2.62373 R4 3.84689 -0.00163 0.00000 -0.00569 -0.00570 3.84119 R5 4.78233 -0.00017 0.00000 -0.00555 -0.00554 4.77679 R6 2.03301 0.00013 0.00000 0.00014 0.00014 2.03315 R7 2.61999 -0.00039 0.00000 0.00536 0.00534 2.62533 R8 2.02954 -0.00012 0.00000 0.00014 0.00018 2.02973 R9 2.03261 -0.00003 0.00000 0.00037 0.00037 2.03298 R10 3.86792 -0.00084 0.00000 -0.05737 -0.05737 3.81055 R11 4.81832 0.00018 0.00000 0.01721 0.01719 4.83551 R12 2.02873 0.00023 0.00000 0.00054 0.00055 2.02927 R13 2.03226 0.00038 0.00000 0.00118 0.00118 2.03344 R14 2.62181 0.00204 0.00000 0.00152 0.00154 2.62334 R15 2.03330 0.00004 0.00000 -0.00009 -0.00009 2.03321 R16 2.62121 -0.00070 0.00000 0.00492 0.00490 2.62612 R17 2.02953 0.00003 0.00000 0.00055 0.00055 2.03008 R18 2.03304 -0.00028 0.00000 0.00048 0.00046 2.03350 A1 1.99146 -0.00020 0.00000 -0.00311 -0.00311 1.98836 A2 2.07946 0.00001 0.00000 0.00015 0.00016 2.07962 A3 1.67383 0.00029 0.00000 -0.00078 -0.00080 1.67303 A4 2.07110 0.00011 0.00000 0.00236 0.00234 2.07344 A5 1.75386 -0.00009 0.00000 0.00087 0.00088 1.75474 A6 1.78176 -0.00005 0.00000 0.00076 0.00076 1.78252 A7 1.22847 -0.00010 0.00000 0.00024 0.00022 1.22869 A8 2.06101 0.00000 0.00000 0.00172 0.00171 2.06272 A9 2.11119 -0.00021 0.00000 -0.00573 -0.00574 2.10545 A10 2.06071 0.00021 0.00000 0.00120 0.00117 2.06188 A11 2.07813 -0.00007 0.00000 -0.00685 -0.00703 2.07110 A12 2.08767 -0.00022 0.00000 -0.00434 -0.00438 2.08330 A13 1.76835 -0.00002 0.00000 0.00343 0.00339 1.77174 A14 1.98702 0.00022 0.00000 -0.00091 -0.00099 1.98603 A15 1.65876 0.00055 0.00000 0.02257 0.02264 1.68141 A16 1.76171 -0.00037 0.00000 -0.00262 -0.00261 1.75910 A17 1.28675 -0.00047 0.00000 -0.02596 -0.02592 1.26083 A18 1.67101 0.00060 0.00000 0.00021 0.00020 1.67121 A19 1.75242 -0.00003 0.00000 0.00133 0.00134 1.75376 A20 1.78235 -0.00031 0.00000 -0.00016 -0.00017 1.78217 A21 1.98753 -0.00007 0.00000 -0.00111 -0.00111 1.98641 A22 2.08338 -0.00032 0.00000 -0.00239 -0.00236 2.08101 A23 2.07297 0.00025 0.00000 0.00266 0.00264 2.07562 A24 1.29889 -0.00064 0.00000 0.00096 0.00096 1.29985 A25 2.05916 0.00015 0.00000 0.00252 0.00251 2.06168 A26 2.10827 0.00005 0.00000 -0.00357 -0.00356 2.10472 A27 2.06199 -0.00015 0.00000 -0.00032 -0.00033 2.06166 A28 1.76484 0.00000 0.00000 0.00517 0.00511 1.76995 A29 1.68152 -0.00012 0.00000 0.00887 0.00894 1.69046 A30 1.74721 0.00008 0.00000 0.00911 0.00912 1.75634 A31 2.07324 0.00036 0.00000 -0.00407 -0.00416 2.06907 A32 2.08603 -0.00031 0.00000 -0.00312 -0.00317 2.08287 A33 1.99150 -0.00002 0.00000 -0.00521 -0.00534 1.98615 A34 1.21142 -0.00001 0.00000 -0.01375 -0.01379 1.19762 D1 2.14090 0.00036 0.00000 -0.00195 -0.00197 2.13894 D2 -1.55049 0.00022 0.00000 -0.00304 -0.00305 -1.55355 D3 0.37139 0.00014 0.00000 -0.00063 -0.00063 0.37076 D4 2.85416 0.00010 0.00000 0.00074 0.00073 2.85489 D5 -0.62917 0.00016 0.00000 -0.00822 -0.00825 -0.63742 D6 0.29028 0.00032 0.00000 0.00287 0.00285 0.29313 D7 3.09013 0.00038 0.00000 -0.00609 -0.00613 3.08400 D8 -1.61602 0.00041 0.00000 0.00034 0.00030 -1.61572 D9 1.18382 0.00048 0.00000 -0.00863 -0.00868 1.17515 D10 -2.96670 -0.00017 0.00000 0.00729 0.00729 -2.95941 D11 -0.94910 -0.00009 0.00000 0.00646 0.00645 -0.94264 D12 1.19212 0.00006 0.00000 0.00978 0.00976 1.20187 D13 -0.94401 -0.00033 0.00000 0.00404 0.00404 -0.93997 D14 1.07359 -0.00025 0.00000 0.00321 0.00320 1.07679 D15 -3.06838 -0.00010 0.00000 0.00653 0.00651 -3.06188 D16 1.19550 -0.00025 0.00000 0.00719 0.00718 1.20268 D17 -3.07009 -0.00018 0.00000 0.00636 0.00634 -3.06374 D18 -0.92887 -0.00002 0.00000 0.00968 0.00964 -0.91923 D19 -0.77885 -0.00002 0.00000 0.00373 0.00373 -0.77513 D20 0.58066 0.00047 0.00000 0.01969 0.01963 0.60029 D21 -3.11944 0.00041 0.00000 -0.00433 -0.00431 -3.12374 D22 -1.20557 -0.00015 0.00000 -0.00703 -0.00704 -1.21261 D23 -2.90262 0.00049 0.00000 0.01083 0.01076 -2.89185 D24 -0.31953 0.00043 0.00000 -0.01319 -0.01318 -0.33271 D25 1.59434 -0.00012 0.00000 -0.01589 -0.01591 1.57843 D26 -2.22546 -0.00025 0.00000 -0.02124 -0.02119 -2.24665 D27 1.44400 -0.00007 0.00000 0.00237 0.00238 1.44638 D28 -0.37665 0.00004 0.00000 -0.00533 -0.00541 -0.38206 D29 0.98046 0.00031 0.00000 0.01598 0.01601 0.99648 D30 -1.13210 -0.00003 0.00000 0.01634 0.01639 -1.11571 D31 3.12779 0.00000 0.00000 0.01758 0.01764 -3.13776 D32 -1.13142 0.00023 0.00000 0.01590 0.01589 -1.11553 D33 3.03920 -0.00011 0.00000 0.01625 0.01626 3.05547 D34 1.01591 -0.00007 0.00000 0.01750 0.01751 1.03342 D35 3.13600 -0.00007 0.00000 0.01156 0.01154 -3.13564 D36 1.02344 -0.00041 0.00000 0.01192 0.01191 1.03535 D37 -0.99986 -0.00038 0.00000 0.01316 0.01317 -0.98669 D38 0.83997 -0.00025 0.00000 0.00175 0.00161 0.84157 D39 0.35900 0.00025 0.00000 -0.00061 -0.00061 0.35839 D40 -1.45729 0.00001 0.00000 -0.00195 -0.00196 -1.45926 D41 2.23317 0.00016 0.00000 -0.00134 -0.00136 2.23181 D42 -1.59734 0.00009 0.00000 -0.00886 -0.00887 -1.60621 D43 1.19154 0.00024 0.00000 -0.01321 -0.01323 1.17831 D44 2.87445 -0.00032 0.00000 -0.00816 -0.00815 2.86630 D45 -0.61985 -0.00017 0.00000 -0.01250 -0.01251 -0.63237 D46 0.30838 -0.00004 0.00000 -0.00624 -0.00624 0.30213 D47 3.09726 0.00010 0.00000 -0.01058 -0.01060 3.08665 D48 -1.21112 -0.00005 0.00000 -0.00387 -0.00388 -1.21500 D49 0.59841 -0.00007 0.00000 0.00848 0.00847 0.60688 D50 -3.10430 -0.00002 0.00000 -0.01714 -0.01711 -3.12140 D51 1.57720 0.00016 0.00000 -0.00767 -0.00768 1.56952 D52 -2.89645 0.00013 0.00000 0.00468 0.00466 -2.89178 D53 -0.31597 0.00018 0.00000 -0.02094 -0.02091 -0.33688 D54 -0.39084 0.00008 0.00000 -0.00433 -0.00423 -0.39507 D55 1.51206 0.00001 0.00000 0.00675 0.00677 1.51884 D56 -2.16578 0.00018 0.00000 -0.01742 -0.01733 -2.18311 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.031326 0.001800 NO RMS Displacement 0.008900 0.001200 NO Predicted change in Energy=-3.767813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257442 -0.395908 1.507613 2 1 0 -1.398824 0.652021 1.695491 3 1 0 -2.155851 -0.980906 1.600005 4 6 0 -0.041076 -0.982745 1.829756 5 1 0 0.004489 -2.055803 1.893140 6 6 0 1.148399 -0.285396 1.659745 7 1 0 1.151970 0.775640 1.826621 8 1 0 2.080497 -0.765687 1.900313 9 6 0 -1.128922 -0.228705 -0.514089 10 1 0 -1.181530 -1.282686 -0.712838 11 1 0 -2.042376 0.299371 -0.725324 12 6 0 0.081268 0.432032 -0.675348 13 1 0 0.069444 1.506645 -0.727242 14 6 0 1.278154 -0.194990 -0.350502 15 1 0 1.366812 -1.251939 -0.520956 16 1 0 2.203221 0.342525 -0.465748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073984 0.000000 3 H 1.076056 1.802402 0.000000 4 C 1.388416 2.129311 2.127219 0.000000 5 H 2.120460 3.056250 2.430720 1.075894 0.000000 6 C 2.413178 2.714476 3.377184 1.389263 2.120695 7 H 2.698065 2.557152 3.752131 2.124920 3.055849 8 H 3.381240 3.762648 4.252428 2.133814 2.444230 9 C 2.032672 2.393903 2.467749 2.691765 3.227640 10 H 2.392183 3.096830 2.527769 2.802746 2.965716 11 H 2.466889 2.529598 2.656905 3.489621 4.073433 12 C 2.691272 2.803560 3.489746 2.879602 3.576639 13 H 3.221011 2.959026 4.068897 3.570367 4.422857 14 C 3.149953 3.474152 4.026727 2.667293 3.181003 15 H 3.425579 4.023239 4.120812 2.753264 2.886171 16 H 4.051620 4.212063 5.002031 3.473118 4.018801 6 7 8 9 10 6 C 0.000000 7 H 1.074085 0.000000 8 H 1.075806 1.800911 0.000000 9 C 3.148803 3.419079 4.051920 0.000000 10 H 3.471643 4.016314 4.211492 1.073846 0.000000 11 H 4.026358 4.116200 5.002640 1.076050 1.801143 12 C 2.665732 2.743049 3.473539 1.388214 2.129865 13 H 3.173841 2.868527 4.013960 2.119659 3.057043 14 C 2.016458 2.387030 2.456750 2.412864 2.713746 15 H 2.395280 3.109398 2.570668 2.697359 2.555741 16 H 2.454517 2.558843 2.615615 3.381097 3.762832 11 12 13 14 15 11 H 0.000000 12 C 2.128371 0.000000 13 H 2.432550 1.075930 0.000000 14 C 3.377989 1.389682 2.120961 0.000000 15 H 3.751119 2.124198 3.055406 1.074270 0.000000 16 H 4.253744 2.134157 2.444700 1.076083 1.801373 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 -0.995613 -1.202698 -0.239099 2 1 0 -0.852270 -1.300965 -1.298928 3 1 0 -1.320648 -2.108095 0.243089 4 6 0 -1.413098 0.016847 0.276765 5 1 0 -1.808079 0.036934 1.277333 6 6 0 -0.961868 1.209999 -0.273536 7 1 0 -0.785883 1.255110 -1.332145 8 1 0 -1.285457 2.143228 0.152764 9 6 0 0.979883 -1.215162 0.239456 10 1 0 0.833395 -1.311258 1.298914 11 1 0 1.291827 -2.126364 -0.240423 12 6 0 1.412532 -0.001748 -0.277824 13 1 0 1.799125 0.012674 -1.281799 14 6 0 0.978684 1.197449 0.274369 15 1 0 0.812860 1.244149 1.334736 16 1 0 1.312014 2.126461 -0.154329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893944 4.0267083 2.4686340 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 231.6873212758 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000002 0.000756 -0.002022 Ang= -0.25 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=4724663. 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) = -231.619219647 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000916205 -0.000408018 0.001388065 2 1 0.000308125 0.000109585 -0.000171314 3 1 -0.000147387 0.000376911 -0.000019515 4 6 -0.002123310 -0.000578701 0.000099102 5 1 0.000025635 0.000001562 -0.000013832 6 6 0.000934339 0.001363235 -0.002216174 7 1 0.000316262 0.000049024 0.000896543 8 1 -0.000185508 -0.000496145 -0.000109499 9 6 0.000664904 0.000299311 -0.001049422 10 1 0.000517442 -0.000183602 -0.000073060 11 1 0.000004157 -0.000147384 0.000062700 12 6 -0.001950335 0.000383654 -0.000034715 13 1 0.000065962 -0.000007733 -0.000294690 14 6 0.000550499 -0.001104146 0.001742289 15 1 0.000490587 -0.000012772 -0.000252167 16 1 -0.000387577 0.000355220 0.000045690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216174 RMS 0.000764830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130693 RMS 0.000277367 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02056 0.01517 0.01916 0.02228 0.02305 Eigenvalues --- 0.02965 0.03290 0.03417 0.04225 0.04712 Eigenvalues --- 0.05046 0.05072 0.05649 0.06142 0.06683 Eigenvalues --- 0.06970 0.07071 0.07188 0.07578 0.07721 Eigenvalues --- 0.08030 0.08729 0.09897 0.11368 0.13942 Eigenvalues --- 0.14973 0.15160 0.17244 0.33102 0.33303 Eigenvalues --- 0.33439 0.34025 0.36526 0.36528 0.36734 Eigenvalues --- 0.36737 0.36950 0.36952 0.41965 0.43694 Eigenvalues --- 0.47555 0.47756 Eigenvectors required to have negative eigenvalues: R10 R4 D53 A17 D34 1 -0.43744 0.30503 -0.19012 -0.18004 0.16810 D50 D33 D56 D26 D31 1 -0.16702 0.16513 -0.16486 -0.15944 0.15044 RFO step: Lambda0=3.546814005D-05 Lambda=-8.84529723D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637819 RMS(Int)= 0.00003353 Iteration 2 RMS(Cart)= 0.00002929 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00004 0.00000 0.00042 0.00042 2.02996 R2 2.03345 -0.00015 0.00000 0.00010 0.00010 2.03355 R3 2.62373 -0.00100 0.00000 0.00094 0.00094 2.62467 R4 3.84119 0.00063 0.00000 -0.01641 -0.01642 3.82478 R5 4.77679 0.00026 0.00000 0.01050 0.01050 4.78729 R6 2.03315 0.00000 0.00000 0.00014 0.00014 2.03328 R7 2.62533 0.00113 0.00000 -0.00052 -0.00052 2.62481 R8 2.02973 0.00013 0.00000 0.00028 0.00029 2.03001 R9 2.03298 0.00004 0.00000 0.00008 0.00008 2.03306 R10 3.81055 -0.00091 0.00000 -0.00112 -0.00114 3.80941 R11 4.83551 -0.00011 0.00000 0.00305 0.00306 4.83857 R12 2.02927 0.00008 0.00000 0.00044 0.00044 2.02972 R13 2.03344 -0.00009 0.00000 -0.00001 -0.00001 2.03343 R14 2.62334 -0.00100 0.00000 0.00128 0.00128 2.62463 R15 2.03321 0.00001 0.00000 0.00008 0.00008 2.03329 R16 2.62612 0.00089 0.00000 -0.00117 -0.00117 2.62495 R17 2.03008 0.00009 0.00000 0.00015 0.00015 2.03023 R18 2.03350 -0.00008 0.00000 0.00002 0.00002 2.03352 A1 1.98836 0.00003 0.00000 -0.00225 -0.00228 1.98608 A2 2.07962 0.00016 0.00000 -0.00220 -0.00221 2.07741 A3 1.67303 -0.00005 0.00000 0.00466 0.00467 1.67770 A4 2.07344 -0.00008 0.00000 -0.00079 -0.00079 2.07265 A5 1.75474 -0.00009 0.00000 0.00352 0.00352 1.75826 A6 1.78252 -0.00005 0.00000 0.00132 0.00130 1.78382 A7 1.22869 0.00006 0.00000 -0.00646 -0.00647 1.22222 A8 2.06272 0.00007 0.00000 0.00019 0.00019 2.06291 A9 2.10545 -0.00017 0.00000 -0.00232 -0.00233 2.10312 A10 2.06188 0.00008 0.00000 0.00060 0.00060 2.06248 A11 2.07110 -0.00018 0.00000 0.00069 0.00069 2.07179 A12 2.08330 -0.00004 0.00000 -0.00390 -0.00390 2.07939 A13 1.77174 -0.00003 0.00000 0.00236 0.00235 1.77410 A14 1.98603 0.00005 0.00000 0.00008 0.00007 1.98610 A15 1.68141 0.00052 0.00000 0.00462 0.00461 1.68601 A16 1.75910 -0.00016 0.00000 -0.00113 -0.00113 1.75797 A17 1.26083 -0.00043 0.00000 0.00020 0.00019 1.26102 A18 1.67121 -0.00015 0.00000 0.00635 0.00635 1.67756 A19 1.75376 0.00008 0.00000 0.00197 0.00198 1.75573 A20 1.78217 -0.00001 0.00000 0.00155 0.00154 1.78371 A21 1.98641 0.00007 0.00000 -0.00114 -0.00116 1.98526 A22 2.08101 0.00015 0.00000 -0.00235 -0.00237 2.07864 A23 2.07562 -0.00018 0.00000 -0.00186 -0.00187 2.07375 A24 1.29985 0.00004 0.00000 -0.00927 -0.00927 1.29059 A25 2.06168 0.00014 0.00000 0.00056 0.00056 2.06224 A26 2.10472 -0.00015 0.00000 -0.00181 -0.00182 2.10290 A27 2.06166 0.00002 0.00000 0.00086 0.00086 2.06252 A28 1.76995 0.00016 0.00000 0.00344 0.00343 1.77338 A29 1.69046 0.00011 0.00000 -0.00219 -0.00218 1.68828 A30 1.75634 -0.00005 0.00000 0.00257 0.00257 1.75891 A31 2.06907 0.00004 0.00000 0.00151 0.00151 2.07059 A32 2.08287 -0.00013 0.00000 -0.00271 -0.00271 2.08016 A33 1.98615 -0.00002 0.00000 -0.00101 -0.00101 1.98515 A34 1.19762 0.00012 0.00000 0.00210 0.00207 1.19969 D1 2.13894 -0.00005 0.00000 0.00940 0.00938 2.14832 D2 -1.55355 0.00020 0.00000 -0.00054 -0.00054 -1.55409 D3 0.37076 0.00005 0.00000 0.00304 0.00302 0.37379 D4 2.85489 0.00014 0.00000 0.00208 0.00209 2.85698 D5 -0.63742 0.00009 0.00000 -0.00264 -0.00264 -0.64007 D6 0.29313 -0.00008 0.00000 0.01254 0.01253 0.30566 D7 3.08400 -0.00012 0.00000 0.00781 0.00779 3.09179 D8 -1.61572 0.00010 0.00000 0.00772 0.00772 -1.60801 D9 1.17515 0.00005 0.00000 0.00299 0.00298 1.17813 D10 -2.95941 -0.00020 0.00000 -0.01072 -0.01073 -2.97014 D11 -0.94264 -0.00015 0.00000 -0.00990 -0.00990 -0.95255 D12 1.20187 -0.00031 0.00000 -0.01062 -0.01063 1.19124 D13 -0.93997 -0.00020 0.00000 -0.01115 -0.01116 -0.95113 D14 1.07679 -0.00015 0.00000 -0.01033 -0.01033 1.06646 D15 -3.06188 -0.00031 0.00000 -0.01105 -0.01106 -3.07294 D16 1.20268 -0.00034 0.00000 -0.01021 -0.01021 1.19246 D17 -3.06374 -0.00028 0.00000 -0.00939 -0.00939 -3.07313 D18 -0.91923 -0.00045 0.00000 -0.01011 -0.01012 -0.92934 D19 -0.77513 -0.00025 0.00000 -0.00515 -0.00512 -0.78025 D20 0.60029 0.00037 0.00000 0.01436 0.01435 0.61465 D21 -3.12374 0.00007 0.00000 0.00859 0.00861 -3.11513 D22 -1.21261 -0.00018 0.00000 0.00717 0.00717 -1.20543 D23 -2.89185 0.00032 0.00000 0.00955 0.00954 -2.88231 D24 -0.33271 0.00002 0.00000 0.00379 0.00380 -0.32891 D25 1.57843 -0.00022 0.00000 0.00236 0.00236 1.58079 D26 -2.24665 -0.00023 0.00000 -0.00235 -0.00232 -2.24898 D27 1.44638 0.00007 0.00000 0.00440 0.00442 1.45080 D28 -0.38206 -0.00001 0.00000 0.00341 0.00344 -0.37862 D29 0.99648 -0.00012 0.00000 -0.00879 -0.00879 0.98769 D30 -1.11571 -0.00023 0.00000 -0.01061 -0.01060 -1.12632 D31 -3.13776 -0.00022 0.00000 -0.00956 -0.00954 3.13588 D32 -1.11553 -0.00008 0.00000 -0.01152 -0.01153 -1.12706 D33 3.05547 -0.00020 0.00000 -0.01334 -0.01335 3.04212 D34 1.03342 -0.00019 0.00000 -0.01228 -0.01229 1.02113 D35 -3.13564 -0.00024 0.00000 -0.01258 -0.01258 3.13496 D36 1.03535 -0.00035 0.00000 -0.01441 -0.01440 1.02095 D37 -0.98669 -0.00034 0.00000 -0.01335 -0.01334 -1.00004 D38 0.84157 -0.00032 0.00000 -0.01133 -0.01132 0.83025 D39 0.35839 0.00001 0.00000 0.00296 0.00296 0.36134 D40 -1.45926 -0.00002 0.00000 -0.00203 -0.00204 -1.46130 D41 2.23181 -0.00005 0.00000 0.00805 0.00802 2.23983 D42 -1.60621 -0.00016 0.00000 0.00205 0.00205 -1.60416 D43 1.17831 -0.00012 0.00000 0.00102 0.00101 1.17932 D44 2.86630 -0.00003 0.00000 -0.00570 -0.00568 2.86062 D45 -0.63237 0.00000 0.00000 -0.00673 -0.00672 -0.63909 D46 0.30213 -0.00014 0.00000 0.00469 0.00469 0.30682 D47 3.08665 -0.00011 0.00000 0.00366 0.00364 3.09030 D48 -1.21500 -0.00008 0.00000 0.00869 0.00870 -1.20630 D49 0.60688 0.00016 0.00000 0.00873 0.00874 0.61562 D50 -3.12140 -0.00007 0.00000 0.00438 0.00440 -3.11700 D51 1.56952 -0.00002 0.00000 0.00760 0.00760 1.57712 D52 -2.89178 0.00022 0.00000 0.00764 0.00764 -2.88415 D53 -0.33688 -0.00001 0.00000 0.00329 0.00330 -0.33358 D54 -0.39507 0.00005 0.00000 0.00381 0.00383 -0.39124 D55 1.51884 0.00016 0.00000 0.00862 0.00862 1.52745 D56 -2.18311 -0.00004 0.00000 0.00531 0.00533 -2.17778 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.022662 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-2.654824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256368 -0.390968 1.503806 2 1 0 -1.391822 0.657899 1.692091 3 1 0 -2.158073 -0.969857 1.602951 4 6 0 -0.043038 -0.983038 1.829953 5 1 0 -0.001454 -2.056428 1.891663 6 6 0 1.148217 -0.289349 1.659656 7 1 0 1.158150 0.770152 1.836692 8 1 0 2.077231 -0.777680 1.896129 9 6 0 -1.128331 -0.234101 -0.510024 10 1 0 -1.175308 -1.288324 -0.710163 11 1 0 -2.043338 0.289211 -0.726301 12 6 0 0.079115 0.431805 -0.676350 13 1 0 0.062893 1.506181 -0.732609 14 6 0 1.277583 -0.189803 -0.349579 15 1 0 1.373623 -1.245859 -0.522061 16 1 0 2.199152 0.353628 -0.465219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074207 0.000000 3 H 1.076111 1.801298 0.000000 4 C 1.388916 2.128590 2.127223 0.000000 5 H 2.121084 3.056227 2.432077 1.075967 0.000000 6 C 2.411772 2.711112 3.376072 1.388990 2.120882 7 H 2.699798 2.556534 3.752280 2.125223 3.055694 8 H 3.378808 3.759899 4.249786 2.131218 2.440523 9 C 2.023984 2.390482 2.462999 2.685937 3.218513 10 H 2.390288 3.099272 2.533327 2.797754 2.955913 11 H 2.460761 2.531605 2.650251 3.486295 4.065102 12 C 2.685806 2.797193 3.487819 2.880669 3.576659 13 H 3.215770 2.952109 4.064270 3.574095 4.425283 14 C 3.145856 3.465940 4.027976 2.669011 3.184870 15 H 3.428094 4.021747 4.130948 2.758255 2.893773 16 H 4.046245 4.200197 5.001434 3.475903 4.025659 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075850 1.801118 0.000000 9 C 3.145351 3.426893 4.044833 0.000000 10 H 3.465944 4.021047 4.199111 1.074080 0.000000 11 H 4.026605 4.129136 4.999449 1.076044 1.800653 12 C 2.668327 2.755753 3.474618 1.388892 2.129217 13 H 3.181948 2.888362 4.022915 2.120646 3.056616 14 C 2.015855 2.390724 2.455248 2.411664 2.711723 15 H 2.392824 3.110377 2.561620 2.698810 2.556215 16 H 2.456212 2.560463 2.621199 3.379286 3.760716 11 12 13 14 15 11 H 0.000000 12 C 2.127824 0.000000 13 H 2.432543 1.075970 0.000000 14 C 3.376372 1.389065 2.120978 0.000000 15 H 3.751504 2.124644 3.055499 1.074350 0.000000 16 H 4.251004 2.131958 2.442024 1.076094 1.800858 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 -0.987456 -1.203670 -0.243118 2 1 0 -0.843257 -1.295394 -1.303643 3 1 0 -1.315212 -2.112573 0.230681 4 6 0 -1.413582 0.011882 0.276437 5 1 0 -1.807713 0.026724 1.277510 6 6 0 -0.965721 1.207857 -0.269783 7 1 0 -0.799208 1.260628 -1.329723 8 1 0 -1.290465 2.136640 0.165367 9 6 0 0.977152 -1.211866 0.243463 10 1 0 0.832074 -1.303034 1.303787 11 1 0 1.294580 -2.124267 -0.230494 12 6 0 1.413428 -0.000270 -0.276844 13 1 0 1.804152 0.010585 -1.279306 14 6 0 0.976558 1.199654 0.269807 15 1 0 0.812871 1.252972 1.330274 16 1 0 1.309909 2.126193 -0.164224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938819 4.0321972 2.4715340 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 231.7777071345 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000034 0.000221 -0.001155 Ang= -0.13 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=4724663. 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) = -231.619259633 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000008140 -0.000036248 0.001127932 2 1 0.000291740 0.000061265 -0.000155455 3 1 -0.000171942 0.000273011 -0.000235485 4 6 -0.001155983 -0.000429755 -0.000405818 5 1 0.000011930 0.000073364 0.000006594 6 6 0.000857096 0.000692329 -0.000633802 7 1 0.000264939 0.000013138 0.000258607 8 1 0.000027887 -0.000235648 -0.000130742 9 6 -0.000082224 0.000043585 -0.000845923 10 1 0.000414193 -0.000127606 0.000093816 11 1 -0.000129583 -0.000158701 0.000063662 12 6 -0.001290411 0.000384002 0.000356521 13 1 0.000058762 -0.000064763 -0.000142995 14 6 0.000811800 -0.000766805 0.000417900 15 1 0.000297685 0.000017614 -0.000053130 16 1 -0.000214029 0.000261216 0.000278317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290411 RMS 0.000449615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986869 RMS 0.000180964 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01769 0.01165 0.01945 0.02247 0.02309 Eigenvalues --- 0.02893 0.03293 0.03402 0.03770 0.04499 Eigenvalues --- 0.04961 0.05074 0.05593 0.06143 0.06661 Eigenvalues --- 0.06897 0.07016 0.07184 0.07556 0.07686 Eigenvalues --- 0.08012 0.08625 0.09892 0.11378 0.14012 Eigenvalues --- 0.14957 0.15138 0.17234 0.33113 0.33334 Eigenvalues --- 0.33441 0.33971 0.36526 0.36529 0.36733 Eigenvalues --- 0.36737 0.36950 0.36952 0.41983 0.43241 Eigenvalues --- 0.47547 0.47764 Eigenvectors required to have negative eigenvalues: R10 R4 D53 A17 D26 1 -0.46378 0.27292 -0.20557 -0.19217 -0.17657 D50 D56 D34 D33 D24 1 -0.17445 -0.17073 0.16541 0.15927 -0.15444 RFO step: Lambda0=3.850727756D-06 Lambda=-5.64793911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605017 RMS(Int)= 0.00002929 Iteration 2 RMS(Cart)= 0.00002570 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00000 0.00000 0.00005 0.00005 2.03001 R2 2.03355 -0.00003 0.00000 -0.00002 -0.00002 2.03354 R3 2.62467 -0.00010 0.00000 0.00055 0.00054 2.62521 R4 3.82478 0.00030 0.00000 -0.00356 -0.00358 3.82120 R5 4.78729 0.00009 0.00000 0.00563 0.00564 4.79294 R6 2.03328 -0.00007 0.00000 -0.00027 -0.00027 2.03301 R7 2.62481 0.00099 0.00000 0.00214 0.00214 2.62695 R8 2.03001 0.00004 0.00000 0.00029 0.00030 2.03031 R9 2.03306 0.00010 0.00000 0.00040 0.00040 2.03346 R10 3.80941 -0.00042 0.00000 -0.00912 -0.00913 3.80029 R11 4.83857 -0.00015 0.00000 -0.00017 -0.00016 4.83841 R12 2.02972 0.00002 0.00000 0.00015 0.00016 2.02987 R13 2.03343 0.00002 0.00000 0.00011 0.00011 2.03354 R14 2.62463 -0.00019 0.00000 0.00059 0.00059 2.62522 R15 2.03329 -0.00006 0.00000 -0.00026 -0.00026 2.03303 R16 2.62495 0.00098 0.00000 0.00197 0.00197 2.62693 R17 2.03023 0.00002 0.00000 0.00001 0.00001 2.03023 R18 2.03352 0.00001 0.00000 0.00028 0.00029 2.03381 A1 1.98608 0.00003 0.00000 -0.00035 -0.00035 1.98573 A2 2.07741 0.00003 0.00000 -0.00182 -0.00182 2.07560 A3 1.67770 0.00001 0.00000 0.00266 0.00268 1.68038 A4 2.07265 0.00007 0.00000 0.00339 0.00340 2.07604 A5 1.75826 -0.00015 0.00000 -0.00269 -0.00269 1.75557 A6 1.78382 -0.00010 0.00000 -0.00219 -0.00221 1.78161 A7 1.22222 0.00008 0.00000 -0.00210 -0.00213 1.22009 A8 2.06291 -0.00004 0.00000 -0.00015 -0.00014 2.06277 A9 2.10312 0.00009 0.00000 -0.00111 -0.00113 2.10199 A10 2.06248 -0.00003 0.00000 0.00011 0.00011 2.06259 A11 2.07179 -0.00015 0.00000 -0.00128 -0.00129 2.07050 A12 2.07939 0.00014 0.00000 -0.00128 -0.00128 2.07811 A13 1.77410 -0.00011 0.00000 0.00210 0.00210 1.77619 A14 1.98610 -0.00001 0.00000 -0.00084 -0.00084 1.98526 A15 1.68601 0.00028 0.00000 0.00638 0.00638 1.69240 A16 1.75797 -0.00012 0.00000 -0.00235 -0.00235 1.75561 A17 1.26102 -0.00021 0.00000 -0.00278 -0.00278 1.25824 A18 1.67756 -0.00002 0.00000 0.00231 0.00230 1.67986 A19 1.75573 0.00000 0.00000 -0.00006 -0.00006 1.75568 A20 1.78371 -0.00011 0.00000 -0.00228 -0.00229 1.78142 A21 1.98526 0.00003 0.00000 0.00018 0.00018 1.98543 A22 2.07864 0.00003 0.00000 -0.00218 -0.00217 2.07647 A23 2.07375 0.00001 0.00000 0.00205 0.00206 2.07580 A24 1.29059 -0.00004 0.00000 -0.00637 -0.00638 1.28421 A25 2.06224 0.00001 0.00000 0.00033 0.00033 2.06257 A26 2.10290 0.00009 0.00000 -0.00034 -0.00035 2.10254 A27 2.06252 -0.00007 0.00000 0.00033 0.00034 2.06286 A28 1.77338 0.00000 0.00000 0.00322 0.00320 1.77658 A29 1.68828 0.00008 0.00000 0.00008 0.00008 1.68836 A30 1.75891 -0.00011 0.00000 0.00143 0.00143 1.76034 A31 2.07059 -0.00003 0.00000 -0.00036 -0.00037 2.07022 A32 2.08016 0.00006 0.00000 -0.00069 -0.00069 2.07947 A33 1.98515 -0.00002 0.00000 -0.00169 -0.00170 1.98345 A34 1.19969 0.00012 0.00000 0.00147 0.00146 1.20115 D1 2.14832 -0.00002 0.00000 0.00522 0.00520 2.15353 D2 -1.55409 0.00022 0.00000 0.00666 0.00666 -1.54743 D3 0.37379 0.00003 0.00000 0.00363 0.00360 0.37739 D4 2.85698 0.00012 0.00000 0.00733 0.00733 2.86431 D5 -0.64007 0.00018 0.00000 0.00373 0.00373 -0.63634 D6 0.30566 -0.00013 0.00000 0.00522 0.00520 0.31086 D7 3.09179 -0.00007 0.00000 0.00163 0.00160 3.09340 D8 -1.60801 0.00009 0.00000 0.00849 0.00850 -1.59951 D9 1.17813 0.00014 0.00000 0.00490 0.00490 1.18303 D10 -2.97014 -0.00017 0.00000 -0.01356 -0.01356 -2.98370 D11 -0.95255 -0.00014 0.00000 -0.01279 -0.01279 -0.96534 D12 1.19124 -0.00017 0.00000 -0.01141 -0.01141 1.17983 D13 -0.95113 -0.00017 0.00000 -0.01379 -0.01379 -0.96492 D14 1.06646 -0.00014 0.00000 -0.01302 -0.01303 1.05344 D15 -3.07294 -0.00017 0.00000 -0.01164 -0.01164 -3.08458 D16 1.19246 -0.00018 0.00000 -0.01193 -0.01192 1.18054 D17 -3.07313 -0.00016 0.00000 -0.01116 -0.01116 -3.08429 D18 -0.92934 -0.00018 0.00000 -0.00978 -0.00977 -0.93912 D19 -0.78025 -0.00019 0.00000 -0.01048 -0.01048 -0.79072 D20 0.61465 0.00006 0.00000 0.01113 0.01113 0.62577 D21 -3.11513 0.00002 0.00000 0.00466 0.00467 -3.11046 D22 -1.20543 -0.00014 0.00000 0.00266 0.00267 -1.20277 D23 -2.88231 0.00012 0.00000 0.00749 0.00748 -2.87484 D24 -0.32891 0.00007 0.00000 0.00102 0.00103 -0.32788 D25 1.58079 -0.00009 0.00000 -0.00098 -0.00098 1.57981 D26 -2.24898 -0.00001 0.00000 -0.00425 -0.00422 -2.25320 D27 1.45080 -0.00002 0.00000 0.00202 0.00204 1.45284 D28 -0.37862 -0.00002 0.00000 0.00175 0.00176 -0.37686 D29 0.98769 -0.00025 0.00000 -0.00821 -0.00820 0.97949 D30 -1.12632 -0.00025 0.00000 -0.00869 -0.00868 -1.13500 D31 3.13588 -0.00023 0.00000 -0.00727 -0.00726 3.12862 D32 -1.12706 -0.00015 0.00000 -0.00940 -0.00940 -1.13647 D33 3.04212 -0.00015 0.00000 -0.00988 -0.00989 3.03223 D34 1.02113 -0.00013 0.00000 -0.00846 -0.00846 1.01267 D35 3.13496 -0.00018 0.00000 -0.00971 -0.00971 3.12525 D36 1.02095 -0.00018 0.00000 -0.01019 -0.01019 1.01076 D37 -1.00004 -0.00016 0.00000 -0.00877 -0.00876 -1.00880 D38 0.83025 -0.00016 0.00000 -0.00901 -0.00900 0.82125 D39 0.36134 0.00005 0.00000 0.00416 0.00414 0.36548 D40 -1.46130 0.00005 0.00000 0.00307 0.00305 -1.45825 D41 2.23983 -0.00008 0.00000 0.00226 0.00222 2.24206 D42 -1.60416 -0.00004 0.00000 0.00162 0.00162 -1.60253 D43 1.17932 0.00005 0.00000 0.00269 0.00269 1.18201 D44 2.86062 0.00004 0.00000 0.00108 0.00109 2.86171 D45 -0.63909 0.00013 0.00000 0.00215 0.00216 -0.63693 D46 0.30682 -0.00010 0.00000 0.00092 0.00091 0.30773 D47 3.09030 -0.00001 0.00000 0.00199 0.00198 3.09228 D48 -1.20630 -0.00012 0.00000 0.00423 0.00425 -1.20206 D49 0.61562 -0.00003 0.00000 0.00618 0.00619 0.62180 D50 -3.11700 -0.00001 0.00000 0.00064 0.00066 -3.11634 D51 1.57712 -0.00001 0.00000 0.00531 0.00531 1.58243 D52 -2.88415 0.00008 0.00000 0.00725 0.00725 -2.87689 D53 -0.33358 0.00010 0.00000 0.00171 0.00172 -0.33185 D54 -0.39124 0.00004 0.00000 0.00260 0.00262 -0.38862 D55 1.52745 0.00000 0.00000 0.00718 0.00718 1.53463 D56 -2.17778 0.00001 0.00000 0.00231 0.00232 -2.17546 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.022661 0.001800 NO RMS Displacement 0.006052 0.001200 NO Predicted change in Energy=-2.637603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256222 -0.385903 1.503642 2 1 0 -1.384328 0.664235 1.690131 3 1 0 -2.162285 -0.957865 1.603169 4 6 0 -0.044867 -0.983168 1.828879 5 1 0 -0.006913 -2.056773 1.886576 6 6 0 1.149260 -0.292375 1.657699 7 1 0 1.163622 0.765353 1.845653 8 1 0 2.076783 -0.786289 1.889343 9 6 0 -1.128727 -0.239130 -0.509080 10 1 0 -1.168646 -1.294331 -0.706019 11 1 0 -2.046726 0.277814 -0.728273 12 6 0 0.076496 0.431381 -0.675636 13 1 0 0.056342 1.505393 -0.734860 14 6 0 1.277788 -0.185785 -0.346383 15 1 0 1.379460 -1.240730 -0.522423 16 1 0 2.197197 0.361643 -0.461784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.076103 1.801108 0.000000 4 C 1.389204 2.127755 2.129564 0.000000 5 H 2.121136 3.056100 2.435887 1.075824 0.000000 6 C 2.412224 2.708361 3.378192 1.390121 2.121844 7 H 2.701482 2.554694 3.753657 2.125571 3.055523 8 H 3.379053 3.758057 4.252180 2.131623 2.440477 9 C 2.022090 2.391220 2.458947 2.682237 3.209589 10 H 2.390714 3.102263 2.536313 2.790235 2.941512 11 H 2.459036 2.537080 2.641189 3.483754 4.055683 12 C 2.682041 2.790176 3.483547 2.878936 3.572506 13 H 3.211031 2.943410 4.056640 3.574345 4.423229 14 C 3.143859 3.457859 4.028767 2.667771 3.183891 15 H 3.432563 4.020300 4.140304 2.761099 2.896763 16 H 4.043245 4.189227 5.001022 3.475990 4.027609 6 7 8 9 10 6 C 0.000000 7 H 1.074393 0.000000 8 H 1.076062 1.800934 0.000000 9 C 3.144359 3.436367 4.040682 0.000000 10 H 3.458868 4.024028 4.186505 1.074164 0.000000 11 H 4.028933 4.143564 4.998755 1.076103 1.800877 12 C 2.668164 2.765914 3.473181 1.389204 2.128235 13 H 3.186029 2.903924 4.027459 2.121021 3.056122 14 C 2.011026 2.392221 2.448973 2.412599 2.709843 15 H 2.388578 3.111067 2.551351 2.700812 2.555274 16 H 2.453186 2.560376 2.619169 3.380080 3.759095 11 12 13 14 15 11 H 0.000000 12 C 2.129418 0.000000 13 H 2.435136 1.075833 0.000000 14 C 3.378336 1.390110 2.122010 0.000000 15 H 3.753278 2.125358 3.055645 1.074354 0.000000 16 H 4.253107 2.132597 2.442539 1.076247 1.799992 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 -0.978449 -1.208804 -0.247671 2 1 0 -0.831473 -1.292286 -1.308523 3 1 0 -1.299125 -2.123797 0.219181 4 6 0 -1.412508 0.001954 0.277252 5 1 0 -1.802941 0.010455 1.279693 6 6 0 -0.971775 1.203344 -0.265753 7 1 0 -0.816498 1.262295 -1.327231 8 1 0 -1.299159 2.128167 0.176321 9 6 0 0.982031 -1.206228 0.247667 10 1 0 0.834757 -1.291170 1.308291 11 1 0 1.305346 -2.120043 -0.219673 12 6 0 1.412571 0.005901 -0.276991 13 1 0 1.805491 0.015070 -1.278463 14 6 0 0.967930 1.206267 0.265062 15 1 0 0.808182 1.263905 1.325909 16 1 0 1.296619 2.132798 -0.172899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910956 4.0402470 2.4739503 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 231.8214239324 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000026 -0.000056 -0.002916 Ang= -0.33 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=4724663. 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) = -231.619299177 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 0.000594847 -0.000284542 0.001734785 2 1 0.000166906 0.000074716 -0.000252865 3 1 0.000025644 0.000059060 -0.000082515 4 6 -0.001574863 -0.000170216 -0.000502475 5 1 0.000021841 -0.000031862 0.000050831 6 6 0.000683883 0.000404354 -0.000656667 7 1 0.000264130 0.000040664 -0.000122808 8 1 -0.000107595 -0.000150442 0.000081209 9 6 0.000787193 0.000376479 -0.001452015 10 1 0.000214512 -0.000098105 0.000253050 11 1 0.000024109 -0.000041470 0.000055527 12 6 -0.001594091 0.000150931 0.000118565 13 1 0.000063333 0.000024284 -0.000025561 14 6 0.000564097 -0.000599369 0.000636897 15 1 0.000188623 -0.000055207 -0.000071373 16 1 -0.000322570 0.000300724 0.000235414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734785 RMS 0.000548916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887574 RMS 0.000194187 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01750 0.00508 0.01857 0.02241 0.02312 Eigenvalues --- 0.02676 0.03293 0.03344 0.03534 0.04488 Eigenvalues --- 0.04953 0.05084 0.05586 0.06165 0.06657 Eigenvalues --- 0.06871 0.07006 0.07181 0.07549 0.07674 Eigenvalues --- 0.08011 0.08573 0.09889 0.11383 0.14032 Eigenvalues --- 0.14953 0.15126 0.17229 0.33110 0.33341 Eigenvalues --- 0.33432 0.33930 0.36526 0.36528 0.36732 Eigenvalues --- 0.36737 0.36950 0.36952 0.41981 0.42881 Eigenvalues --- 0.47547 0.47760 Eigenvectors required to have negative eigenvalues: R10 R4 A17 D26 D53 1 -0.53298 0.25852 -0.21063 -0.21019 -0.20193 A15 D50 D20 D56 D24 1 0.19403 -0.17635 0.17066 -0.16022 -0.15528 RFO step: Lambda0=3.143114333D-05 Lambda=-8.00825195D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01198520 RMS(Int)= 0.00010643 Iteration 2 RMS(Cart)= 0.00009713 RMS(Int)= 0.00003965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00001 0.00000 0.00018 0.00018 2.03019 R2 2.03354 -0.00011 0.00000 -0.00061 -0.00059 2.03295 R3 2.62521 -0.00087 0.00000 -0.00081 -0.00080 2.62441 R4 3.82120 0.00069 0.00000 -0.00111 -0.00118 3.82002 R5 4.79294 0.00018 0.00000 0.01417 0.01421 4.80714 R6 2.03301 0.00004 0.00000 0.00030 0.00030 2.03331 R7 2.62695 0.00069 0.00000 -0.00175 -0.00176 2.62519 R8 2.03031 0.00008 0.00000 0.00017 0.00018 2.03049 R9 2.03346 -0.00001 0.00000 -0.00025 -0.00025 2.03322 R10 3.80029 -0.00036 0.00000 0.01692 0.01687 3.81716 R11 4.83841 -0.00028 0.00000 -0.01941 -0.01938 4.81903 R12 2.02987 0.00003 0.00000 0.00033 0.00034 2.03022 R13 2.03354 -0.00005 0.00000 -0.00030 -0.00030 2.03324 R14 2.62522 -0.00089 0.00000 -0.00053 -0.00053 2.62469 R15 2.03303 0.00002 0.00000 0.00017 0.00017 2.03320 R16 2.62693 0.00066 0.00000 -0.00198 -0.00198 2.62495 R17 2.03023 0.00008 0.00000 0.00005 0.00005 2.03029 R18 2.03381 -0.00002 0.00000 -0.00059 -0.00057 2.03324 A1 1.98573 0.00008 0.00000 0.00154 0.00153 1.98726 A2 2.07560 0.00014 0.00000 -0.00050 -0.00049 2.07511 A3 1.68038 -0.00013 0.00000 0.00315 0.00317 1.68355 A4 2.07604 -0.00009 0.00000 0.00124 0.00126 2.07730 A5 1.75557 -0.00002 0.00000 -0.00263 -0.00261 1.75296 A6 1.78161 -0.00005 0.00000 -0.00433 -0.00442 1.77719 A7 1.22009 0.00004 0.00000 -0.00428 -0.00435 1.21575 A8 2.06277 0.00007 0.00000 0.00058 0.00061 2.06338 A9 2.10199 -0.00004 0.00000 -0.00008 -0.00013 2.10186 A10 2.06259 -0.00002 0.00000 0.00050 0.00051 2.06309 A11 2.07050 -0.00008 0.00000 0.00398 0.00400 2.07449 A12 2.07811 0.00002 0.00000 -0.00196 -0.00195 2.07616 A13 1.77619 -0.00001 0.00000 0.00117 0.00112 1.77731 A14 1.98526 0.00001 0.00000 0.00136 0.00136 1.98662 A15 1.69240 0.00009 0.00000 -0.00609 -0.00610 1.68630 A16 1.75561 0.00000 0.00000 -0.00114 -0.00114 1.75447 A17 1.25824 -0.00007 0.00000 0.01328 0.01326 1.27150 A18 1.67986 -0.00023 0.00000 0.00289 0.00287 1.68273 A19 1.75568 0.00003 0.00000 -0.00063 -0.00062 1.75505 A20 1.78142 0.00002 0.00000 -0.00390 -0.00395 1.77747 A21 1.98543 0.00007 0.00000 0.00135 0.00134 1.98678 A22 2.07647 0.00016 0.00000 -0.00108 -0.00104 2.07543 A23 2.07580 -0.00012 0.00000 0.00079 0.00079 2.07659 A24 1.28421 0.00017 0.00000 -0.00926 -0.00928 1.27492 A25 2.06257 0.00011 0.00000 0.00077 0.00077 2.06334 A26 2.10254 -0.00009 0.00000 -0.00003 -0.00007 2.10247 A27 2.06286 -0.00001 0.00000 0.00046 0.00047 2.06333 A28 1.77658 0.00005 0.00000 0.00162 0.00152 1.77811 A29 1.68836 0.00004 0.00000 -0.00619 -0.00615 1.68221 A30 1.76034 -0.00003 0.00000 -0.00351 -0.00351 1.75683 A31 2.07022 0.00000 0.00000 0.00484 0.00484 2.07506 A32 2.07947 -0.00006 0.00000 -0.00285 -0.00280 2.07667 A33 1.98345 0.00003 0.00000 0.00257 0.00253 1.98598 A34 1.20115 0.00007 0.00000 0.01112 0.01108 1.21223 D1 2.15353 -0.00013 0.00000 0.00794 0.00789 2.16142 D2 -1.54743 0.00012 0.00000 0.01172 0.01173 -1.53569 D3 0.37739 0.00001 0.00000 0.00523 0.00516 0.38254 D4 2.86431 0.00008 0.00000 0.00917 0.00918 2.87349 D5 -0.63634 0.00013 0.00000 0.01238 0.01234 -0.62400 D6 0.31086 -0.00017 0.00000 0.00451 0.00446 0.31532 D7 3.09340 -0.00012 0.00000 0.00772 0.00762 3.10102 D8 -1.59951 -0.00006 0.00000 0.01006 0.01004 -1.58947 D9 1.18303 -0.00001 0.00000 0.01326 0.01320 1.19623 D10 -2.98370 -0.00009 0.00000 -0.02315 -0.02316 -3.00686 D11 -0.96534 -0.00007 0.00000 -0.02113 -0.02115 -0.98649 D12 1.17983 -0.00018 0.00000 -0.02192 -0.02195 1.15789 D13 -0.96492 -0.00005 0.00000 -0.02129 -0.02130 -0.98622 D14 1.05344 -0.00003 0.00000 -0.01927 -0.01929 1.03415 D15 -3.08458 -0.00014 0.00000 -0.02006 -0.02009 -3.10467 D16 1.18054 -0.00018 0.00000 -0.02250 -0.02250 1.15804 D17 -3.08429 -0.00016 0.00000 -0.02048 -0.02048 -3.10477 D18 -0.93912 -0.00027 0.00000 -0.02127 -0.02128 -0.96040 D19 -0.79072 -0.00014 0.00000 -0.01614 -0.01613 -0.80686 D20 0.62577 -0.00004 0.00000 0.00099 0.00097 0.62675 D21 -3.11046 -0.00011 0.00000 0.00754 0.00759 -3.10287 D22 -1.20277 -0.00012 0.00000 0.00611 0.00613 -1.19663 D23 -2.87484 0.00002 0.00000 0.00421 0.00415 -2.87069 D24 -0.32788 -0.00004 0.00000 0.01075 0.01076 -0.31712 D25 1.57981 -0.00005 0.00000 0.00933 0.00931 1.58912 D26 -2.25320 -0.00001 0.00000 0.00728 0.00742 -2.24577 D27 1.45284 0.00005 0.00000 0.00222 0.00228 1.45512 D28 -0.37686 0.00000 0.00000 0.00613 0.00620 -0.37066 D29 0.97949 -0.00013 0.00000 -0.01858 -0.01858 0.96091 D30 -1.13500 -0.00015 0.00000 -0.02217 -0.02214 -1.15714 D31 3.12862 -0.00018 0.00000 -0.02240 -0.02237 3.10625 D32 -1.13647 -0.00007 0.00000 -0.02117 -0.02116 -1.15763 D33 3.03223 -0.00010 0.00000 -0.02475 -0.02473 3.00750 D34 1.01267 -0.00013 0.00000 -0.02498 -0.02496 0.98771 D35 3.12525 -0.00011 0.00000 -0.02071 -0.02071 3.10454 D36 1.01076 -0.00013 0.00000 -0.02429 -0.02428 0.98649 D37 -1.00880 -0.00017 0.00000 -0.02452 -0.02451 -1.03331 D38 0.82125 -0.00014 0.00000 -0.01538 -0.01544 0.80581 D39 0.36548 -0.00004 0.00000 0.00563 0.00557 0.37105 D40 -1.45825 0.00002 0.00000 0.00464 0.00457 -1.45368 D41 2.24206 -0.00011 0.00000 0.00250 0.00238 2.24443 D42 -1.60253 -0.00007 0.00000 0.00847 0.00848 -1.59405 D43 1.18201 -0.00005 0.00000 0.01230 0.01226 1.19427 D44 2.86171 0.00013 0.00000 0.00784 0.00788 2.86959 D45 -0.63693 0.00015 0.00000 0.01166 0.01166 -0.62527 D46 0.30773 -0.00007 0.00000 0.00545 0.00544 0.31317 D47 3.09228 -0.00005 0.00000 0.00928 0.00922 3.10150 D48 -1.20206 -0.00007 0.00000 0.00706 0.00711 -1.19495 D49 0.62180 0.00001 0.00000 0.00240 0.00243 0.62423 D50 -3.11634 -0.00005 0.00000 0.01147 0.01155 -3.10479 D51 1.58243 -0.00003 0.00000 0.01095 0.01095 1.59338 D52 -2.87689 0.00005 0.00000 0.00629 0.00627 -2.87062 D53 -0.33185 0.00000 0.00000 0.01535 0.01540 -0.31646 D54 -0.38862 0.00001 0.00000 0.00617 0.00626 -0.38236 D55 1.53463 0.00003 0.00000 0.00464 0.00464 1.53927 D56 -2.17546 -0.00004 0.00000 0.01413 0.01419 -2.16126 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.043039 0.001800 NO RMS Displacement 0.011988 0.001200 NO Predicted change in Energy=-2.473205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255176 -0.375621 1.504519 2 1 0 -1.370511 0.677189 1.684725 3 1 0 -2.167040 -0.937148 1.607060 4 6 0 -0.049400 -0.983766 1.828511 5 1 0 -0.020241 -2.057872 1.884943 6 6 0 1.149549 -0.302245 1.661470 7 1 0 1.176499 0.754579 1.853619 8 1 0 2.072078 -0.808441 1.885822 9 6 0 -1.127476 -0.249086 -0.508938 10 1 0 -1.155554 -1.306356 -0.697643 11 1 0 -2.049861 0.257292 -0.733528 12 6 0 0.071765 0.431308 -0.676269 13 1 0 0.043290 1.505132 -0.737073 14 6 0 1.277613 -0.176383 -0.350485 15 1 0 1.393065 -1.229531 -0.528947 16 1 0 2.189633 0.384418 -0.457150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074331 0.000000 3 H 1.075790 1.801825 0.000000 4 C 1.388778 2.127153 2.129698 0.000000 5 H 2.121262 3.056775 2.437619 1.075983 0.000000 6 C 2.410958 2.703800 3.377251 1.389192 2.121456 7 H 2.704120 2.553777 3.755261 2.127276 3.056641 8 H 3.376883 3.754857 4.250223 2.129482 2.436982 9 C 2.021466 2.393576 2.455925 2.676877 3.198178 10 H 2.392845 3.107464 2.543831 2.776526 2.919497 11 H 2.457836 2.546719 2.630356 3.479384 4.041748 12 C 2.677264 2.777573 3.478292 2.879417 3.572715 13 H 3.201247 2.923941 4.042926 3.575672 4.424252 14 C 3.145752 3.447206 4.034400 2.675978 3.197118 15 H 3.446349 4.021601 4.162014 2.774656 2.917267 16 H 4.036398 4.165089 4.998810 3.479863 4.041500 6 7 8 9 10 6 C 0.000000 7 H 1.074488 0.000000 8 H 1.075931 1.801702 0.000000 9 C 3.146163 3.449250 4.035455 0.000000 10 H 3.447776 4.024285 4.164111 1.074345 0.000000 11 H 4.035508 4.165336 4.998716 1.075943 1.801684 12 C 2.676704 2.779439 3.478871 1.388926 2.127497 13 H 3.200536 2.925608 4.043288 2.121325 3.056672 14 C 2.019952 2.394784 2.455960 2.411400 2.705117 15 H 2.391044 3.108089 2.543519 2.704589 2.555351 16 H 2.458014 2.550121 2.631777 3.377458 3.755906 11 12 13 14 15 11 H 0.000000 12 C 2.129520 0.000000 13 H 2.436883 1.075921 0.000000 14 C 3.377407 1.389062 2.121438 0.000000 15 H 3.755826 2.127422 3.056729 1.074383 0.000000 16 H 4.250395 2.129689 2.437447 1.075944 1.801252 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 -0.974409 -1.208024 -0.257080 2 1 0 -0.820434 -1.278979 -1.317949 3 1 0 -1.293439 -2.128689 0.198901 4 6 0 -1.412398 -0.003803 0.278385 5 1 0 -1.801718 -0.004614 1.281465 6 6 0 -0.980216 1.202927 -0.257222 7 1 0 -0.829206 1.274782 -1.318616 8 1 0 -1.305852 2.121516 0.198612 9 6 0 0.980674 -1.203139 0.256684 10 1 0 0.826202 -1.275916 1.317372 11 1 0 1.306600 -2.121592 -0.199241 12 6 0 1.412792 0.003829 -0.277748 13 1 0 1.806203 0.005039 -1.279164 14 6 0 0.973250 1.208249 0.256732 15 1 0 0.817521 1.279420 1.317383 16 1 0 1.295969 2.128789 -0.197268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935583 4.0327206 2.4725243 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 231.7828939900 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000226 -0.000651 Ang= -0.08 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) = -231.619320460 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 -0.000230413 -0.000080891 0.000068355 2 1 -0.000002834 -0.000089422 -0.000045081 3 1 -0.000154366 -0.000006189 0.000113413 4 6 -0.000156438 -0.000018081 -0.000080028 5 1 -0.000022351 0.000113457 0.000036116 6 6 0.000429676 0.000067901 -0.000062381 7 1 0.000012577 -0.000144115 -0.000175918 8 1 0.000109057 0.000058848 0.000033453 9 6 -0.000130834 0.000140354 -0.000214871 10 1 0.000031649 0.000100382 0.000065112 11 1 -0.000081516 -0.000042527 -0.000007921 12 6 -0.000293119 -0.000001005 -0.000074741 13 1 0.000002730 -0.000074712 0.000052965 14 6 0.000471900 -0.000157072 0.000275730 15 1 -0.000054918 0.000109696 -0.000071044 16 1 0.000069197 0.000023377 0.000086841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471900 RMS 0.000142997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494775 RMS 0.000089541 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01917 0.00504 0.01568 0.02171 0.02288 Eigenvalues --- 0.02556 0.03247 0.03293 0.03471 0.04466 Eigenvalues --- 0.04944 0.05071 0.05604 0.06158 0.06667 Eigenvalues --- 0.06877 0.07021 0.07188 0.07565 0.07677 Eigenvalues --- 0.08024 0.08564 0.09871 0.11385 0.14036 Eigenvalues --- 0.14971 0.15138 0.17233 0.33112 0.33402 Eigenvalues --- 0.33409 0.33922 0.36526 0.36529 0.36732 Eigenvalues --- 0.36738 0.36950 0.36952 0.41973 0.42572 Eigenvalues --- 0.47542 0.47752 Eigenvectors required to have negative eigenvalues: R10 R4 D26 A17 D53 1 -0.49386 0.31695 -0.19511 -0.19478 -0.17639 A15 D50 D7 D56 D25 1 0.17508 -0.17049 -0.15539 -0.15150 -0.14544 RFO step: Lambda0=5.915400138D-07 Lambda=-4.18172924D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081611 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00009 0.00000 -0.00023 -0.00023 2.02996 R2 2.03295 0.00010 0.00000 0.00035 0.00035 2.03330 R3 2.62441 0.00024 0.00000 0.00088 0.00088 2.62529 R4 3.82002 0.00005 0.00000 -0.00143 -0.00143 3.81859 R5 4.80714 0.00007 0.00000 0.00188 0.00188 4.80903 R6 2.03331 -0.00011 0.00000 -0.00029 -0.00029 2.03302 R7 2.62519 0.00042 0.00000 0.00040 0.00040 2.62559 R8 2.03049 -0.00014 0.00000 -0.00042 -0.00042 2.03007 R9 2.03322 0.00007 0.00000 0.00018 0.00018 2.03340 R10 3.81716 -0.00011 0.00000 0.00098 0.00098 3.81814 R11 4.81903 -0.00012 0.00000 -0.00387 -0.00387 4.81516 R12 2.03022 -0.00010 0.00000 -0.00022 -0.00022 2.03000 R13 2.03324 0.00005 0.00000 0.00016 0.00016 2.03340 R14 2.62469 0.00016 0.00000 0.00070 0.00070 2.62539 R15 2.03320 -0.00008 0.00000 -0.00020 -0.00020 2.03300 R16 2.62495 0.00049 0.00000 0.00054 0.00054 2.62548 R17 2.03029 -0.00010 0.00000 -0.00032 -0.00032 2.02997 R18 2.03324 0.00009 0.00000 0.00018 0.00018 2.03342 A1 1.98726 -0.00002 0.00000 -0.00057 -0.00057 1.98669 A2 2.07511 -0.00004 0.00000 -0.00044 -0.00044 2.07466 A3 1.68355 -0.00003 0.00000 -0.00011 -0.00011 1.68344 A4 2.07730 0.00007 0.00000 0.00027 0.00027 2.07757 A5 1.75296 0.00005 0.00000 0.00140 0.00140 1.75436 A6 1.77719 -0.00004 0.00000 0.00001 0.00001 1.77720 A7 1.21575 -0.00007 0.00000 -0.00127 -0.00127 1.21448 A8 2.06338 -0.00008 0.00000 -0.00074 -0.00074 2.06264 A9 2.10186 0.00016 0.00000 0.00163 0.00163 2.10349 A10 2.06309 -0.00007 0.00000 -0.00053 -0.00053 2.06257 A11 2.07449 -0.00007 0.00000 -0.00015 -0.00015 2.07435 A12 2.07616 0.00011 0.00000 0.00104 0.00104 2.07719 A13 1.77731 -0.00003 0.00000 -0.00008 -0.00008 1.77723 A14 1.98662 -0.00003 0.00000 -0.00014 -0.00014 1.98648 A15 1.68630 0.00001 0.00000 -0.00169 -0.00169 1.68460 A16 1.75447 0.00001 0.00000 0.00035 0.00035 1.75483 A17 1.27150 0.00003 0.00000 0.00178 0.00178 1.27328 A18 1.68273 -0.00004 0.00000 0.00033 0.00033 1.68306 A19 1.75505 0.00000 0.00000 0.00029 0.00029 1.75535 A20 1.77747 -0.00001 0.00000 0.00011 0.00011 1.77758 A21 1.98678 -0.00002 0.00000 -0.00040 -0.00040 1.98638 A22 2.07543 -0.00004 0.00000 -0.00061 -0.00061 2.07482 A23 2.07659 0.00009 0.00000 0.00059 0.00059 2.07718 A24 1.27492 0.00006 0.00000 -0.00023 -0.00023 1.27469 A25 2.06334 -0.00006 0.00000 -0.00064 -0.00064 2.06270 A26 2.10247 0.00013 0.00000 0.00127 0.00127 2.10374 A27 2.06333 -0.00006 0.00000 -0.00067 -0.00067 2.06266 A28 1.77811 -0.00004 0.00000 -0.00044 -0.00044 1.77767 A29 1.68221 0.00007 0.00000 0.00016 0.00016 1.68237 A30 1.75683 -0.00002 0.00000 -0.00060 -0.00060 1.75623 A31 2.07506 -0.00009 0.00000 -0.00025 -0.00025 2.07481 A32 2.07667 0.00009 0.00000 0.00056 0.00056 2.07723 A33 1.98598 -0.00001 0.00000 0.00017 0.00017 1.98616 A34 1.21223 -0.00003 0.00000 0.00062 0.00062 1.21285 D1 2.16142 -0.00002 0.00000 0.00040 0.00040 2.16182 D2 -1.53569 -0.00001 0.00000 -0.00104 -0.00104 -1.53674 D3 0.38254 -0.00001 0.00000 0.00000 0.00000 0.38254 D4 2.87349 -0.00001 0.00000 -0.00138 -0.00138 2.87210 D5 -0.62400 0.00003 0.00000 -0.00036 -0.00036 -0.62436 D6 0.31532 -0.00002 0.00000 0.00016 0.00016 0.31548 D7 3.10102 0.00001 0.00000 0.00119 0.00119 3.10221 D8 -1.58947 -0.00008 0.00000 -0.00167 -0.00167 -1.59113 D9 1.19623 -0.00004 0.00000 -0.00064 -0.00064 1.19559 D10 -3.00686 0.00000 0.00000 0.00023 0.00023 -3.00663 D11 -0.98649 -0.00002 0.00000 -0.00004 -0.00004 -0.98653 D12 1.15789 0.00006 0.00000 0.00074 0.00074 1.15863 D13 -0.98622 -0.00001 0.00000 -0.00009 -0.00009 -0.98631 D14 1.03415 -0.00004 0.00000 -0.00036 -0.00036 1.03379 D15 -3.10467 0.00005 0.00000 0.00042 0.00042 -3.10424 D16 1.15804 0.00006 0.00000 0.00073 0.00073 1.15877 D17 -3.10477 0.00003 0.00000 0.00046 0.00046 -3.10431 D18 -0.96040 0.00012 0.00000 0.00124 0.00124 -0.95916 D19 -0.80686 -0.00001 0.00000 0.00048 0.00048 -0.80637 D20 0.62675 -0.00005 0.00000 -0.00112 -0.00112 0.62562 D21 -3.10287 -0.00004 0.00000 0.00020 0.00020 -3.10267 D22 -1.19663 -0.00001 0.00000 0.00101 0.00101 -1.19563 D23 -2.87069 -0.00001 0.00000 -0.00014 -0.00014 -2.87083 D24 -0.31712 -0.00001 0.00000 0.00119 0.00119 -0.31593 D25 1.58912 0.00002 0.00000 0.00199 0.00199 1.59111 D26 -2.24577 0.00003 0.00000 0.00122 0.00121 -2.24456 D27 1.45512 -0.00002 0.00000 -0.00043 -0.00043 1.45469 D28 -0.37066 -0.00003 0.00000 0.00004 0.00004 -0.37062 D29 0.96091 -0.00015 0.00000 -0.00178 -0.00178 0.95913 D30 -1.15714 -0.00006 0.00000 -0.00146 -0.00146 -1.15860 D31 3.10625 -0.00007 0.00000 -0.00155 -0.00155 3.10470 D32 -1.15763 -0.00006 0.00000 -0.00107 -0.00107 -1.15870 D33 3.00750 0.00002 0.00000 -0.00074 -0.00075 3.00676 D34 0.98771 0.00002 0.00000 -0.00084 -0.00084 0.98687 D35 3.10454 -0.00004 0.00000 -0.00056 -0.00056 3.10398 D36 0.98649 0.00005 0.00000 -0.00023 -0.00023 0.98625 D37 -1.03331 0.00004 0.00000 -0.00033 -0.00033 -1.03363 D38 0.80581 0.00001 0.00000 0.00004 0.00004 0.80585 D39 0.37105 0.00001 0.00000 -0.00014 -0.00014 0.37092 D40 -1.45368 0.00003 0.00000 -0.00053 -0.00053 -1.45421 D41 2.24443 -0.00004 0.00000 0.00002 0.00002 2.24445 D42 -1.59405 -0.00001 0.00000 0.00050 0.00050 -1.59356 D43 1.19427 -0.00001 0.00000 0.00020 0.00020 1.19447 D44 2.86959 0.00005 0.00000 0.00025 0.00025 2.86984 D45 -0.62527 0.00006 0.00000 -0.00005 -0.00005 -0.62531 D46 0.31317 0.00002 0.00000 0.00117 0.00117 0.31434 D47 3.10150 0.00002 0.00000 0.00087 0.00087 3.10237 D48 -1.19495 -0.00002 0.00000 0.00041 0.00041 -1.19454 D49 0.62423 0.00001 0.00000 0.00025 0.00025 0.62448 D50 -3.10479 -0.00001 0.00000 0.00120 0.00120 -3.10359 D51 1.59338 -0.00002 0.00000 0.00012 0.00012 1.59350 D52 -2.87062 0.00001 0.00000 -0.00005 -0.00005 -2.87067 D53 -0.31646 -0.00001 0.00000 0.00090 0.00090 -0.31556 D54 -0.38236 0.00001 0.00000 0.00000 0.00000 -0.38237 D55 1.53927 -0.00001 0.00000 -0.00070 -0.00070 1.53858 D56 -2.16126 -0.00006 0.00000 0.00006 0.00006 -2.16120 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-1.795026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256089 -0.375731 1.503973 2 1 0 -1.371676 0.676938 1.684106 3 1 0 -2.168036 -0.937235 1.607837 4 6 0 -0.049537 -0.983221 1.828305 5 1 0 -0.020764 -2.057116 1.886033 6 6 0 1.150325 -0.302794 1.661585 7 1 0 1.177768 0.754048 1.852318 8 1 0 2.072924 -0.808963 1.886166 9 6 0 -1.128113 -0.249057 -0.508697 10 1 0 -1.156133 -1.306134 -0.697833 11 1 0 -2.050596 0.257122 -0.733738 12 6 0 0.071800 0.430922 -0.675981 13 1 0 0.043238 1.504675 -0.736161 14 6 0 1.278455 -0.176161 -0.350839 15 1 0 1.394312 -1.229009 -0.529800 16 1 0 2.190353 0.385186 -0.456641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074207 0.000000 3 H 1.075975 1.801544 0.000000 4 C 1.389246 2.127198 2.130436 0.000000 5 H 2.121097 3.056270 2.437684 1.075830 0.000000 6 C 2.412673 2.705711 3.378894 1.389405 2.121195 7 H 2.705810 2.556151 3.756942 2.127195 3.056183 8 H 3.378771 3.756861 4.252019 2.130389 2.437501 9 C 2.020708 2.392733 2.456572 2.676546 3.198442 10 H 2.392402 3.106874 2.544828 2.776725 2.920514 11 H 2.457457 2.546202 2.631208 3.479476 4.042167 12 C 2.676972 2.777437 3.479159 2.878536 3.572508 13 H 3.200371 2.923152 4.043140 3.574174 4.423387 14 C 3.147073 3.448474 4.036576 2.676486 3.198368 15 H 3.448034 4.023022 4.164727 2.775927 2.919666 16 H 4.037445 4.166049 5.000642 3.480032 4.042524 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.076026 1.801514 0.000000 9 C 3.147108 3.449304 4.036769 0.000000 10 H 3.448665 4.024266 4.165458 1.074230 0.000000 11 H 4.036951 4.166168 5.000385 1.076028 1.801423 12 C 2.676896 2.778466 3.479427 1.389298 2.127360 13 H 3.200277 2.924180 4.043408 2.121174 3.056240 14 C 2.020471 2.393602 2.456789 2.412841 2.706374 15 H 2.391563 3.107072 2.544376 2.706174 2.557137 16 H 2.458018 2.548074 2.632210 3.378934 3.757354 11 12 13 14 15 11 H 0.000000 12 C 2.130283 0.000000 13 H 2.437320 1.075817 0.000000 14 C 3.378894 1.389346 2.121189 0.000000 15 H 3.757335 2.127387 3.056307 1.074216 0.000000 16 H 4.251921 2.130368 2.437518 1.076040 1.801294 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 -0.976681 -1.206831 -0.256785 2 1 0 -0.822876 -1.278460 -1.317508 3 1 0 -1.298981 -2.126755 0.198830 4 6 0 -1.412076 -0.000794 0.277919 5 1 0 -1.802555 -0.000971 1.280384 6 6 0 -0.977846 1.205842 -0.256798 7 1 0 -0.825330 1.277690 -1.317753 8 1 0 -1.301650 2.125263 0.198886 9 6 0 0.977732 -1.205892 0.256568 10 1 0 0.823598 -1.278220 1.317219 11 1 0 1.301981 -2.125227 -0.198977 12 6 0 1.412358 0.000744 -0.277545 13 1 0 1.805129 0.000968 -1.279101 14 6 0 0.976329 1.206949 0.256524 15 1 0 0.821372 1.278917 1.317065 16 1 0 1.300414 2.126694 -0.198340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894635 4.0340645 2.4714026 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 231.7501582543 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 -0.000015 0.001091 Ang= 0.13 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) = -231.619321977 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.000120939 -0.000013105 -0.000025343 2 1 -0.000018229 0.000027646 -0.000012284 3 1 0.000023750 -0.000019588 0.000057858 4 6 -0.000000179 -0.000053650 0.000048993 5 1 -0.000005895 -0.000026200 0.000019280 6 6 -0.000096334 0.000004656 -0.000022286 7 1 0.000026115 0.000011656 -0.000088986 8 1 -0.000042485 -0.000001908 0.000016691 9 6 0.000122700 0.000036576 -0.000047893 10 1 0.000008225 -0.000014252 0.000032267 11 1 0.000039388 0.000010335 0.000000751 12 6 -0.000048503 0.000044661 -0.000091889 13 1 -0.000002060 0.000030473 0.000031088 14 6 -0.000058148 -0.000039346 0.000077912 15 1 -0.000015698 -0.000021542 -0.000042717 16 1 -0.000053585 0.000023588 0.000046558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122700 RMS 0.000046425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121106 RMS 0.000031276 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02442 0.00430 0.01570 0.01958 0.02181 Eigenvalues --- 0.02457 0.02576 0.03281 0.03475 0.04455 Eigenvalues --- 0.04939 0.05022 0.05518 0.06153 0.06686 Eigenvalues --- 0.06854 0.07028 0.07128 0.07556 0.07669 Eigenvalues --- 0.07964 0.08560 0.09994 0.11635 0.14960 Eigenvalues --- 0.15039 0.15476 0.17232 0.33113 0.33409 Eigenvalues --- 0.33463 0.33928 0.36526 0.36559 0.36736 Eigenvalues --- 0.36770 0.36951 0.36998 0.41967 0.42515 Eigenvalues --- 0.47579 0.48490 Eigenvectors required to have negative eigenvalues: R10 R4 A17 A15 D26 1 -0.45737 0.31020 -0.21646 0.20334 -0.17876 D50 D25 D7 D4 D53 1 -0.17833 -0.17019 -0.16393 0.15364 -0.15360 RFO step: Lambda0=2.304636583D-08 Lambda=-1.00599456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058092 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R2 2.03330 -0.00002 0.00000 -0.00007 -0.00007 2.03323 R3 2.62529 -0.00010 0.00000 -0.00035 -0.00035 2.62494 R4 3.81859 0.00003 0.00000 0.00121 0.00121 3.81980 R5 4.80903 0.00002 0.00000 0.00157 0.00157 4.81059 R6 2.03302 0.00003 0.00000 0.00006 0.00006 2.03309 R7 2.62559 -0.00010 0.00000 -0.00006 -0.00006 2.62554 R8 2.03007 0.00002 0.00000 0.00002 0.00002 2.03009 R9 2.03340 -0.00003 0.00000 -0.00009 -0.00009 2.03331 R10 3.81814 0.00001 0.00000 -0.00185 -0.00185 3.81629 R11 4.81516 -0.00006 0.00000 -0.00387 -0.00387 4.81129 R12 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R13 2.03340 -0.00003 0.00000 -0.00010 -0.00010 2.03330 R14 2.62539 -0.00012 0.00000 -0.00042 -0.00042 2.62497 R15 2.03300 0.00003 0.00000 0.00007 0.00007 2.03307 R16 2.62548 -0.00006 0.00000 0.00005 0.00005 2.62553 R17 2.02997 0.00003 0.00000 0.00008 0.00008 2.03005 R18 2.03342 -0.00002 0.00000 -0.00009 -0.00009 2.03333 A1 1.98669 0.00001 0.00000 0.00005 0.00005 1.98674 A2 2.07466 0.00004 0.00000 0.00014 0.00014 2.07481 A3 1.68344 -0.00003 0.00000 -0.00040 -0.00040 1.68304 A4 2.07757 -0.00006 0.00000 -0.00010 -0.00010 2.07747 A5 1.75436 0.00003 0.00000 0.00027 0.00027 1.75463 A6 1.77720 0.00003 0.00000 -0.00003 -0.00003 1.77717 A7 1.21448 -0.00002 0.00000 -0.00050 -0.00050 1.21398 A8 2.06264 0.00003 0.00000 0.00029 0.00029 2.06293 A9 2.10349 -0.00007 0.00000 -0.00056 -0.00056 2.10293 A10 2.06257 0.00003 0.00000 0.00035 0.00035 2.06292 A11 2.07435 0.00003 0.00000 0.00010 0.00010 2.07444 A12 2.07719 -0.00005 0.00000 -0.00028 -0.00028 2.07692 A13 1.77723 0.00003 0.00000 0.00065 0.00065 1.77788 A14 1.98648 0.00001 0.00000 0.00006 0.00006 1.98654 A15 1.68460 -0.00004 0.00000 -0.00060 -0.00060 1.68400 A16 1.75483 0.00002 0.00000 0.00015 0.00015 1.75497 A17 1.27328 0.00003 0.00000 0.00053 0.00053 1.27381 A18 1.68306 -0.00004 0.00000 -0.00042 -0.00042 1.68264 A19 1.75535 0.00000 0.00000 -0.00001 -0.00001 1.75534 A20 1.77758 0.00002 0.00000 -0.00030 -0.00030 1.77728 A21 1.98638 0.00002 0.00000 0.00026 0.00026 1.98664 A22 2.07482 0.00003 0.00000 0.00002 0.00002 2.07484 A23 2.07718 -0.00004 0.00000 0.00012 0.00012 2.07730 A24 1.27469 0.00003 0.00000 0.00003 0.00003 1.27473 A25 2.06270 0.00003 0.00000 0.00023 0.00023 2.06293 A26 2.10374 -0.00007 0.00000 -0.00068 -0.00068 2.10306 A27 2.06266 0.00003 0.00000 0.00021 0.00021 2.06286 A28 1.77767 0.00002 0.00000 0.00048 0.00048 1.77815 A29 1.68237 0.00001 0.00000 0.00074 0.00074 1.68312 A30 1.75623 0.00000 0.00000 -0.00044 -0.00044 1.75579 A31 2.07481 0.00001 0.00000 -0.00012 -0.00012 2.07469 A32 2.07723 -0.00004 0.00000 -0.00043 -0.00043 2.07680 A33 1.98616 0.00001 0.00000 0.00012 0.00012 1.98627 A34 1.21285 0.00000 0.00000 0.00042 0.00042 1.21327 D1 2.16182 -0.00002 0.00000 -0.00005 -0.00005 2.16177 D2 -1.53674 -0.00003 0.00000 0.00016 0.00016 -1.53658 D3 0.38254 0.00000 0.00000 0.00025 0.00025 0.38280 D4 2.87210 -0.00001 0.00000 -0.00025 -0.00025 2.87186 D5 -0.62436 -0.00002 0.00000 0.00008 0.00008 -0.62428 D6 0.31548 0.00001 0.00000 -0.00043 -0.00043 0.31506 D7 3.10221 0.00000 0.00000 -0.00010 -0.00010 3.10211 D8 -1.59113 -0.00002 0.00000 -0.00069 -0.00069 -1.59182 D9 1.19559 -0.00003 0.00000 -0.00036 -0.00036 1.19523 D10 -3.00663 0.00000 0.00000 -0.00107 -0.00107 -3.00770 D11 -0.98653 0.00001 0.00000 -0.00091 -0.00091 -0.98743 D12 1.15863 -0.00002 0.00000 -0.00088 -0.00088 1.15774 D13 -0.98631 0.00001 0.00000 -0.00106 -0.00106 -0.98737 D14 1.03379 0.00002 0.00000 -0.00090 -0.00090 1.03289 D15 -3.10424 -0.00002 0.00000 -0.00088 -0.00088 -3.10512 D16 1.15877 -0.00003 0.00000 -0.00109 -0.00109 1.15768 D17 -3.10431 -0.00002 0.00000 -0.00093 -0.00093 -3.10524 D18 -0.95916 -0.00006 0.00000 -0.00090 -0.00090 -0.96006 D19 -0.80637 0.00000 0.00000 -0.00091 -0.00091 -0.80728 D20 0.62562 0.00000 0.00000 0.00013 0.00013 0.62575 D21 -3.10267 0.00000 0.00000 -0.00008 -0.00008 -3.10275 D22 -1.19563 0.00002 0.00000 0.00041 0.00041 -1.19521 D23 -2.87083 0.00000 0.00000 0.00045 0.00045 -2.87038 D24 -0.31593 -0.00001 0.00000 0.00023 0.00023 -0.31570 D25 1.59111 0.00001 0.00000 0.00073 0.00073 1.59184 D26 -2.24456 -0.00002 0.00000 -0.00059 -0.00059 -2.24514 D27 1.45469 0.00001 0.00000 -0.00028 -0.00028 1.45442 D28 -0.37062 0.00000 0.00000 -0.00016 -0.00016 -0.37078 D29 0.95913 0.00006 0.00000 0.00014 0.00014 0.95927 D30 -1.15860 0.00004 0.00000 -0.00009 -0.00009 -1.15869 D31 3.10470 0.00002 0.00000 -0.00031 -0.00031 3.10438 D32 -1.15870 0.00003 0.00000 0.00006 0.00006 -1.15864 D33 3.00676 0.00001 0.00000 -0.00017 -0.00017 3.00659 D34 0.98687 -0.00001 0.00000 -0.00039 -0.00039 0.98648 D35 3.10398 0.00002 0.00000 0.00013 0.00013 3.10411 D36 0.98625 0.00000 0.00000 -0.00010 -0.00010 0.98615 D37 -1.03363 -0.00001 0.00000 -0.00033 -0.00033 -1.03396 D38 0.80585 0.00000 0.00000 -0.00011 -0.00011 0.80573 D39 0.37092 -0.00001 0.00000 0.00011 0.00011 0.37103 D40 -1.45421 0.00000 0.00000 0.00026 0.00026 -1.45395 D41 2.24445 0.00000 0.00000 -0.00049 -0.00049 2.24396 D42 -1.59356 0.00001 0.00000 0.00088 0.00088 -1.59268 D43 1.19447 -0.00001 0.00000 0.00017 0.00017 1.19464 D44 2.86984 0.00003 0.00000 0.00156 0.00156 2.87140 D45 -0.62531 0.00001 0.00000 0.00085 0.00085 -0.62447 D46 0.31434 0.00001 0.00000 0.00072 0.00072 0.31506 D47 3.10237 -0.00001 0.00000 0.00001 0.00001 3.10238 D48 -1.19454 0.00001 0.00000 -0.00017 -0.00017 -1.19471 D49 0.62448 0.00003 0.00000 0.00098 0.00098 0.62546 D50 -3.10359 0.00001 0.00000 0.00022 0.00022 -3.10337 D51 1.59350 -0.00002 0.00000 -0.00088 -0.00088 1.59262 D52 -2.87067 0.00001 0.00000 0.00027 0.00027 -2.87040 D53 -0.31556 -0.00002 0.00000 -0.00048 -0.00048 -0.31604 D54 -0.38237 -0.00001 0.00000 -0.00019 -0.00019 -0.38255 D55 1.53858 0.00000 0.00000 -0.00007 -0.00007 1.53851 D56 -2.16120 -0.00002 0.00000 -0.00085 -0.00085 -2.16205 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001984 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-4.914388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255818 -0.375603 1.504171 2 1 0 -1.370973 0.677237 1.683776 3 1 0 -2.167924 -0.936714 1.608383 4 6 0 -0.049666 -0.983475 1.828482 5 1 0 -0.021181 -2.057367 1.887021 6 6 0 1.150086 -0.303102 1.660993 7 1 0 1.177699 0.753817 1.851336 8 1 0 2.072590 -0.809340 1.885583 9 6 0 -1.127754 -0.249158 -0.509151 10 1 0 -1.155083 -1.306388 -0.697666 11 1 0 -2.050442 0.256489 -0.734309 12 6 0 0.071695 0.431284 -0.676042 13 1 0 0.042973 1.505115 -0.735451 14 6 0 1.278109 -0.176078 -0.350430 15 1 0 1.394068 -1.228781 -0.530419 16 1 0 2.189854 0.385534 -0.455643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075939 1.801570 0.000000 4 C 1.389060 2.127148 2.130176 0.000000 5 H 2.121139 3.056355 2.437623 1.075864 0.000000 6 C 2.412099 2.705055 3.378376 1.389375 2.121415 7 H 2.705202 2.555322 3.756344 2.127235 3.056361 8 H 3.378151 3.756164 4.251474 2.130154 2.437510 9 C 2.021350 2.392967 2.457364 2.676942 3.199337 10 H 2.392613 3.106870 2.545656 2.776264 2.920669 11 H 2.458000 2.546732 2.631681 3.479729 4.042672 12 C 2.677067 2.776783 3.479355 2.879046 3.573696 13 H 3.199979 2.921863 4.042790 3.574270 4.424110 14 C 3.146449 3.447286 4.036169 2.676290 3.198998 15 H 3.448096 4.022564 4.165041 2.776500 2.921216 16 H 4.036441 4.164336 4.999878 3.479491 4.042835 6 7 8 9 10 6 C 0.000000 7 H 1.074277 0.000000 8 H 1.075980 1.801517 0.000000 9 C 3.146584 3.448619 4.036182 0.000000 10 H 3.447268 4.022900 4.163905 1.074253 0.000000 11 H 4.036582 4.165788 4.999922 1.075977 1.801553 12 C 2.676561 2.777573 3.479174 1.389077 2.127195 13 H 3.199733 2.922930 4.043003 2.121153 3.056357 14 C 2.019492 2.392187 2.456008 2.412201 2.705291 15 H 2.391380 3.106488 2.544286 2.705494 2.555810 16 H 2.456723 2.546025 2.631125 3.378198 3.756299 11 12 13 14 15 11 H 0.000000 12 C 2.130121 0.000000 13 H 2.437510 1.075857 0.000000 14 C 3.378421 1.389369 2.121371 0.000000 15 H 3.756627 2.127367 3.056417 1.074256 0.000000 16 H 4.251402 2.130086 2.437387 1.075991 1.801355 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 -0.976693 -1.206610 -0.257129 2 1 0 -0.822105 -1.277850 -1.317798 3 1 0 -1.299214 -2.126676 0.197959 4 6 0 -1.412411 -0.001009 0.277812 5 1 0 -1.803862 -0.001431 1.279935 6 6 0 -0.977478 1.205488 -0.256567 7 1 0 -0.824365 1.277471 -1.317436 8 1 0 -1.301481 2.124798 0.199093 9 6 0 0.978175 -1.205454 0.257018 10 1 0 0.823246 -1.277044 1.317627 11 1 0 1.302522 -2.125000 -0.197912 12 6 0 1.412548 0.000783 -0.277628 13 1 0 1.804792 0.000909 -1.279433 14 6 0 0.975769 1.206746 0.256436 15 1 0 0.821631 1.278766 1.317134 16 1 0 1.299379 2.126400 -0.198831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912209 4.0337688 2.4718769 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 231.7665400294 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000068 -0.000049 Ang= 0.01 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) = -231.619322740 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.000047001 -0.000046756 0.000183835 2 1 -0.000010625 -0.000007080 -0.000036093 3 1 -0.000019712 -0.000019262 0.000020451 4 6 -0.000198905 -0.000036557 0.000005539 5 1 0.000002824 0.000011571 -0.000004972 6 6 0.000145226 0.000090082 -0.000204560 7 1 0.000016087 -0.000013001 -0.000004410 8 1 0.000010996 0.000011308 0.000046498 9 6 0.000082682 0.000049336 -0.000210952 10 1 -0.000008234 0.000019397 0.000024822 11 1 -0.000007147 0.000007845 0.000022942 12 6 -0.000204400 0.000014538 -0.000020721 13 1 0.000000810 -0.000007279 0.000007117 14 6 0.000140130 -0.000082844 0.000208470 15 1 -0.000011021 0.000006109 -0.000046293 16 1 0.000014288 0.000002594 0.000008326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210952 RMS 0.000082459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167568 RMS 0.000030306 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03458 0.00599 0.01290 0.01582 0.02211 Eigenvalues --- 0.02360 0.02683 0.03353 0.03562 0.04483 Eigenvalues --- 0.04949 0.04994 0.05489 0.06163 0.06687 Eigenvalues --- 0.06845 0.07024 0.07101 0.07545 0.07675 Eigenvalues --- 0.07942 0.08551 0.10010 0.11631 0.14965 Eigenvalues --- 0.15048 0.15554 0.17226 0.33111 0.33408 Eigenvalues --- 0.33460 0.33926 0.36525 0.36559 0.36737 Eigenvalues --- 0.36772 0.36951 0.37003 0.41965 0.42354 Eigenvalues --- 0.47577 0.48539 Eigenvectors required to have negative eigenvalues: R10 R4 R11 D26 D44 1 -0.51932 0.34522 -0.22678 -0.17453 0.16003 D19 D56 D53 D41 D45 1 -0.14666 -0.14504 -0.13808 -0.13794 0.13658 RFO step: Lambda0=9.479401489D-07 Lambda=-5.95925451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089589 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 0.00003 0.00003 2.03005 R2 2.03323 0.00001 0.00000 0.00007 0.00007 2.03330 R3 2.62494 -0.00006 0.00000 0.00019 0.00019 2.62514 R4 3.81980 0.00009 0.00000 -0.00113 -0.00113 3.81866 R5 4.81059 0.00003 0.00000 -0.00045 -0.00045 4.81014 R6 2.03309 -0.00001 0.00000 0.00003 0.00003 2.03312 R7 2.62554 0.00017 0.00000 -0.00030 -0.00030 2.62524 R8 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R9 2.03331 0.00001 0.00000 -0.00003 -0.00003 2.03328 R10 3.81629 -0.00008 0.00000 0.00168 0.00168 3.81796 R11 4.81129 -0.00004 0.00000 -0.00017 -0.00017 4.81112 R12 2.03004 -0.00002 0.00000 0.00000 0.00000 2.03004 R13 2.03330 0.00001 0.00000 0.00001 0.00001 2.03331 R14 2.62497 -0.00006 0.00000 0.00016 0.00016 2.62514 R15 2.03307 -0.00001 0.00000 0.00004 0.00004 2.03311 R16 2.62553 0.00017 0.00000 -0.00026 -0.00026 2.62527 R17 2.03005 0.00000 0.00000 0.00001 0.00001 2.03006 R18 2.03333 0.00002 0.00000 -0.00002 -0.00002 2.03331 A1 1.98674 0.00000 0.00000 -0.00023 -0.00023 1.98651 A2 2.07481 0.00001 0.00000 0.00021 0.00021 2.07502 A3 1.68304 -0.00002 0.00000 -0.00017 -0.00017 1.68288 A4 2.07747 0.00000 0.00000 -0.00077 -0.00077 2.07670 A5 1.75463 0.00001 0.00000 0.00096 0.00096 1.75560 A6 1.77717 -0.00001 0.00000 0.00063 0.00062 1.77779 A7 1.21398 -0.00001 0.00000 -0.00008 -0.00008 1.21390 A8 2.06293 0.00000 0.00000 -0.00009 -0.00009 2.06284 A9 2.10293 0.00002 0.00000 0.00031 0.00031 2.10323 A10 2.06292 -0.00002 0.00000 -0.00007 -0.00007 2.06285 A11 2.07444 -0.00001 0.00000 0.00033 0.00033 2.07477 A12 2.07692 0.00001 0.00000 0.00012 0.00012 2.07703 A13 1.77788 0.00000 0.00000 -0.00036 -0.00036 1.77752 A14 1.98654 -0.00001 0.00000 0.00009 0.00009 1.98663 A15 1.68400 0.00002 0.00000 -0.00095 -0.00095 1.68305 A16 1.75497 0.00001 0.00000 0.00035 0.00035 1.75533 A17 1.27381 -0.00002 0.00000 0.00059 0.00059 1.27440 A18 1.68264 -0.00003 0.00000 0.00026 0.00026 1.68290 A19 1.75534 0.00000 0.00000 0.00011 0.00011 1.75545 A20 1.77728 0.00000 0.00000 0.00056 0.00056 1.77784 A21 1.98664 0.00000 0.00000 -0.00017 -0.00018 1.98646 A22 2.07484 0.00001 0.00000 0.00022 0.00022 2.07507 A23 2.07730 0.00000 0.00000 -0.00057 -0.00057 2.07673 A24 1.27473 0.00004 0.00000 0.00050 0.00050 1.27523 A25 2.06293 0.00000 0.00000 -0.00012 -0.00012 2.06282 A26 2.10306 0.00001 0.00000 0.00018 0.00018 2.10324 A27 2.06286 -0.00001 0.00000 -0.00010 -0.00010 2.06276 A28 1.77815 0.00000 0.00000 -0.00057 -0.00057 1.77758 A29 1.68312 0.00003 0.00000 -0.00002 -0.00002 1.68309 A30 1.75579 0.00000 0.00000 -0.00029 -0.00029 1.75550 A31 2.07469 -0.00003 0.00000 0.00017 0.00017 2.07487 A32 2.07680 0.00002 0.00000 0.00009 0.00009 2.07689 A33 1.98627 -0.00001 0.00000 0.00024 0.00024 1.98652 A34 1.21327 0.00000 0.00000 0.00001 0.00001 1.21327 D1 2.16177 -0.00003 0.00000 -0.00035 -0.00035 2.16142 D2 -1.53658 0.00000 0.00000 -0.00165 -0.00165 -1.53823 D3 0.38280 -0.00001 0.00000 -0.00057 -0.00057 0.38222 D4 2.87186 0.00001 0.00000 -0.00160 -0.00160 2.87026 D5 -0.62428 0.00001 0.00000 -0.00113 -0.00113 -0.62541 D6 0.31506 -0.00002 0.00000 -0.00007 -0.00007 0.31498 D7 3.10211 -0.00002 0.00000 0.00039 0.00039 3.10250 D8 -1.59182 -0.00002 0.00000 -0.00133 -0.00133 -1.59316 D9 1.19523 -0.00002 0.00000 -0.00087 -0.00087 1.19436 D10 -3.00770 0.00001 0.00000 0.00238 0.00238 -3.00532 D11 -0.98743 0.00000 0.00000 0.00229 0.00229 -0.98515 D12 1.15774 0.00001 0.00000 0.00191 0.00191 1.15966 D13 -0.98737 0.00001 0.00000 0.00230 0.00230 -0.98507 D14 1.03289 0.00000 0.00000 0.00221 0.00221 1.03510 D15 -3.10512 0.00000 0.00000 0.00184 0.00184 -3.10328 D16 1.15768 0.00001 0.00000 0.00204 0.00204 1.15972 D17 -3.10524 0.00000 0.00000 0.00195 0.00195 -3.10329 D18 -0.96006 0.00000 0.00000 0.00158 0.00158 -0.95848 D19 -0.80728 0.00000 0.00000 0.00214 0.00214 -0.80513 D20 0.62575 0.00000 0.00000 -0.00123 -0.00123 0.62452 D21 -3.10275 -0.00003 0.00000 -0.00022 -0.00022 -3.10297 D22 -1.19521 -0.00002 0.00000 0.00002 0.00002 -1.19520 D23 -2.87038 0.00001 0.00000 -0.00077 -0.00077 -2.87115 D24 -0.31570 -0.00003 0.00000 0.00024 0.00024 -0.31546 D25 1.59184 -0.00001 0.00000 0.00048 0.00048 1.59232 D26 -2.24514 -0.00002 0.00000 0.00076 0.00076 -2.24439 D27 1.45442 0.00001 0.00000 -0.00021 -0.00021 1.45421 D28 -0.37078 -0.00001 0.00000 -0.00016 -0.00016 -0.37095 D29 0.95927 -0.00002 0.00000 0.00094 0.00094 0.96021 D30 -1.15869 0.00000 0.00000 0.00092 0.00092 -1.15778 D31 3.10438 -0.00001 0.00000 0.00073 0.00073 3.10511 D32 -1.15864 -0.00002 0.00000 0.00099 0.00099 -1.15765 D33 3.00659 0.00000 0.00000 0.00096 0.00096 3.00755 D34 0.98648 0.00000 0.00000 0.00078 0.00078 0.98726 D35 3.10411 -0.00001 0.00000 0.00107 0.00107 3.10518 D36 0.98615 0.00001 0.00000 0.00104 0.00104 0.98719 D37 -1.03396 0.00000 0.00000 0.00086 0.00086 -1.03310 D38 0.80573 -0.00001 0.00000 0.00101 0.00101 0.80674 D39 0.37103 -0.00001 0.00000 -0.00067 -0.00067 0.37036 D40 -1.45395 0.00001 0.00000 -0.00088 -0.00088 -1.45483 D41 2.24396 -0.00002 0.00000 0.00022 0.00021 2.24417 D42 -1.59268 -0.00002 0.00000 -0.00027 -0.00027 -1.59295 D43 1.19464 -0.00002 0.00000 -0.00041 -0.00041 1.19423 D44 2.87140 0.00002 0.00000 -0.00101 -0.00101 2.87039 D45 -0.62447 0.00002 0.00000 -0.00115 -0.00115 -0.62562 D46 0.31506 -0.00002 0.00000 0.00000 0.00000 0.31507 D47 3.10238 -0.00002 0.00000 -0.00014 -0.00014 3.10224 D48 -1.19471 -0.00002 0.00000 -0.00036 -0.00036 -1.19507 D49 0.62546 0.00001 0.00000 -0.00068 -0.00068 0.62477 D50 -3.10337 -0.00002 0.00000 0.00033 0.00033 -3.10304 D51 1.59262 -0.00002 0.00000 -0.00051 -0.00051 1.59212 D52 -2.87040 0.00001 0.00000 -0.00083 -0.00083 -2.87123 D53 -0.31604 -0.00002 0.00000 0.00019 0.00019 -0.31585 D54 -0.38255 0.00000 0.00000 -0.00026 -0.00026 -0.38281 D55 1.53851 0.00000 0.00000 -0.00110 -0.00110 1.53741 D56 -2.16205 -0.00003 0.00000 -0.00016 -0.00016 -2.16221 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy= 1.761532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255938 -0.376328 1.503715 2 1 0 -1.372401 0.676308 1.683785 3 1 0 -2.167344 -0.938540 1.608506 4 6 0 -0.049399 -0.983348 1.828618 5 1 0 -0.020438 -2.057199 1.887984 6 6 0 1.150042 -0.302692 1.661371 7 1 0 1.177281 0.754497 1.850146 8 1 0 2.072677 -0.808347 1.886664 9 6 0 -1.127830 -0.248517 -0.508917 10 1 0 -1.156348 -1.305520 -0.698518 11 1 0 -2.049967 0.258269 -0.733786 12 6 0 0.072064 0.431251 -0.676091 13 1 0 0.043873 1.505131 -0.735230 14 6 0 1.278203 -0.176622 -0.350994 15 1 0 1.393579 -1.229482 -0.530469 16 1 0 2.190177 0.384608 -0.456149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.075976 1.801481 0.000000 4 C 1.389163 2.127385 2.129823 0.000000 5 H 2.121191 3.056397 2.436947 1.075880 0.000000 6 C 2.412264 2.705856 3.378186 1.389217 2.121243 7 H 2.705427 2.556299 3.756498 2.127279 3.056402 8 H 3.378309 3.756849 4.251129 2.130071 2.437368 9 C 2.020750 2.392291 2.457682 2.677136 3.200434 10 H 2.392310 3.106395 2.545417 2.777688 2.923236 11 H 2.457561 2.545291 2.632957 3.479914 4.044015 12 C 2.677186 2.777687 3.480037 2.879134 3.574271 13 H 3.200354 2.923082 4.044021 3.574149 4.424430 14 C 3.146697 3.448698 4.036329 2.676574 3.199385 15 H 3.447567 4.023133 4.164136 2.776339 2.921211 16 H 4.036806 4.166097 5.000151 3.479536 4.042796 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.075965 1.801540 0.000000 9 C 3.146709 3.447426 4.036763 0.000000 10 H 3.448793 4.023082 4.166167 1.074252 0.000000 11 H 4.036274 4.163902 5.000062 1.075981 1.801453 12 C 2.676646 2.776304 3.479477 1.389164 2.127410 13 H 3.199300 2.920999 4.042591 2.121175 3.056409 14 C 2.020379 2.392110 2.457108 2.412281 2.705961 15 H 2.392156 3.106491 2.545793 2.705597 2.556589 16 H 2.457265 2.545933 2.631676 3.378284 3.756928 11 12 13 14 15 11 H 0.000000 12 C 2.129852 0.000000 13 H 2.436972 1.075877 0.000000 14 C 3.378221 1.389233 2.121202 0.000000 15 H 3.756693 2.127354 3.056425 1.074261 0.000000 16 H 4.251102 2.130012 2.437227 1.075980 1.801493 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 -0.977493 -1.206043 -0.256362 2 1 0 -0.823490 -1.278698 -1.317039 3 1 0 -1.301639 -2.125137 0.199617 4 6 0 -1.412531 0.000368 0.277573 5 1 0 -1.804773 0.000805 1.279404 6 6 0 -0.976751 1.206221 -0.257158 7 1 0 -0.821981 1.277601 -1.317808 8 1 0 -1.300505 2.125991 0.197711 9 6 0 0.977129 -1.206335 0.256362 10 1 0 0.823133 -1.279040 1.317031 11 1 0 1.300863 -2.125547 -0.199687 12 6 0 1.412584 -0.000052 -0.277526 13 1 0 1.804660 0.000295 -1.279417 14 6 0 0.977073 1.205946 0.257139 15 1 0 0.822378 1.277549 1.317789 16 1 0 1.301285 2.125554 -0.197769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910599 4.0332927 2.4715304 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 231.7594285893 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000021 0.000399 Ang= 0.05 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) = -231.619322340 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000060866 0.000028261 0.000037990 2 1 0.000022685 -0.000014534 -0.000009311 3 1 -0.000034176 0.000015173 -0.000028727 4 6 -0.000008039 -0.000043446 0.000019258 5 1 0.000002864 0.000021989 -0.000015978 6 6 0.000055957 0.000056334 -0.000060680 7 1 0.000006568 -0.000019003 0.000021084 8 1 0.000023101 0.000002447 0.000005579 9 6 -0.000074072 -0.000030581 -0.000044813 10 1 0.000026054 0.000011253 0.000012053 11 1 -0.000029796 -0.000015008 0.000014915 12 6 -0.000008653 0.000031775 0.000015907 13 1 -0.000000080 -0.000018521 0.000004621 14 6 0.000063815 -0.000040787 0.000027914 15 1 -0.000005971 0.000019946 -0.000016279 16 1 0.000020609 -0.000005300 0.000016468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074072 RMS 0.000030213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077089 RMS 0.000018016 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04111 0.00425 0.01141 0.01581 0.02196 Eigenvalues --- 0.02359 0.02675 0.03346 0.03555 0.04496 Eigenvalues --- 0.04945 0.05001 0.05481 0.06166 0.06687 Eigenvalues --- 0.06844 0.07023 0.07132 0.07547 0.07679 Eigenvalues --- 0.07960 0.08543 0.10052 0.11664 0.14968 Eigenvalues --- 0.15068 0.15749 0.17230 0.33115 0.33412 Eigenvalues --- 0.33471 0.33931 0.36525 0.36563 0.36737 Eigenvalues --- 0.36775 0.36951 0.37017 0.41965 0.42407 Eigenvalues --- 0.47578 0.48748 Eigenvectors required to have negative eigenvalues: R10 R4 R11 D26 D56 1 -0.51304 0.37947 -0.18721 -0.17343 -0.16114 D53 D41 D44 D7 D50 1 -0.15324 -0.15136 0.14849 -0.14115 -0.13740 RFO step: Lambda0=5.317040484D-08 Lambda=-2.43869622D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061386 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R2 2.03330 0.00002 0.00000 0.00004 0.00004 2.03334 R3 2.62514 0.00007 0.00000 0.00016 0.00016 2.62529 R4 3.81866 0.00000 0.00000 -0.00055 -0.00055 3.81812 R5 4.81014 0.00000 0.00000 0.00056 0.00056 4.81070 R6 2.03312 -0.00002 0.00000 -0.00004 -0.00004 2.03308 R7 2.62524 0.00008 0.00000 0.00005 0.00005 2.62529 R8 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03001 R9 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R10 3.81796 -0.00002 0.00000 0.00057 0.00057 3.81853 R11 4.81112 -0.00001 0.00000 -0.00020 -0.00020 4.81092 R12 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R13 2.03331 0.00002 0.00000 0.00003 0.00003 2.03334 R14 2.62514 0.00007 0.00000 0.00017 0.00017 2.62531 R15 2.03311 -0.00002 0.00000 -0.00004 -0.00004 2.03307 R16 2.62527 0.00007 0.00000 0.00003 0.00003 2.62530 R17 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R18 2.03331 0.00002 0.00000 0.00003 0.00003 2.03334 A1 1.98651 0.00000 0.00000 -0.00002 -0.00002 1.98649 A2 2.07502 -0.00001 0.00000 -0.00019 -0.00019 2.07483 A3 1.68288 0.00001 0.00000 0.00028 0.00028 1.68315 A4 2.07670 0.00002 0.00000 0.00024 0.00024 2.07693 A5 1.75560 -0.00002 0.00000 -0.00015 -0.00015 1.75545 A6 1.77779 -0.00001 0.00000 -0.00018 -0.00018 1.77761 A7 1.21390 0.00000 0.00000 -0.00029 -0.00029 1.21361 A8 2.06284 -0.00001 0.00000 -0.00007 -0.00007 2.06277 A9 2.10323 0.00002 0.00000 0.00006 0.00006 2.10330 A10 2.06285 -0.00001 0.00000 -0.00007 -0.00007 2.06278 A11 2.07477 -0.00001 0.00000 0.00008 0.00008 2.07485 A12 2.07703 0.00001 0.00000 -0.00006 -0.00006 2.07698 A13 1.77752 -0.00001 0.00000 0.00008 0.00008 1.77760 A14 1.98663 -0.00001 0.00000 -0.00007 -0.00007 1.98656 A15 1.68305 0.00002 0.00000 0.00006 0.00006 1.68310 A16 1.75533 0.00000 0.00000 -0.00006 -0.00006 1.75527 A17 1.27440 -0.00001 0.00000 0.00033 0.00033 1.27473 A18 1.68290 0.00001 0.00000 0.00025 0.00025 1.68316 A19 1.75545 -0.00001 0.00000 -0.00007 -0.00007 1.75539 A20 1.77784 -0.00002 0.00000 -0.00014 -0.00014 1.77770 A21 1.98646 0.00000 0.00000 -0.00002 -0.00002 1.98644 A22 2.07507 -0.00001 0.00000 -0.00020 -0.00020 2.07487 A23 2.07673 0.00002 0.00000 0.00019 0.00019 2.07692 A24 1.27523 -0.00001 0.00000 -0.00061 -0.00061 1.27462 A25 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06279 A26 2.10324 0.00002 0.00000 0.00009 0.00009 2.10333 A27 2.06276 -0.00001 0.00000 -0.00001 -0.00001 2.06275 A28 1.77758 -0.00001 0.00000 0.00008 0.00008 1.77766 A29 1.68309 0.00002 0.00000 -0.00019 -0.00019 1.68290 A30 1.75550 -0.00001 0.00000 -0.00003 -0.00003 1.75547 A31 2.07487 -0.00002 0.00000 0.00003 0.00003 2.07490 A32 2.07689 0.00002 0.00000 0.00004 0.00004 2.07693 A33 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A34 1.21327 0.00000 0.00000 0.00038 0.00038 1.21365 D1 2.16142 0.00000 0.00000 0.00054 0.00054 2.16196 D2 -1.53823 0.00001 0.00000 0.00053 0.00053 -1.53771 D3 0.38222 0.00000 0.00000 0.00031 0.00031 0.38253 D4 2.87026 0.00001 0.00000 0.00067 0.00067 2.87092 D5 -0.62541 0.00001 0.00000 0.00041 0.00041 -0.62501 D6 0.31498 -0.00001 0.00000 0.00062 0.00062 0.31560 D7 3.10250 -0.00001 0.00000 0.00036 0.00036 3.10286 D8 -1.59316 0.00001 0.00000 0.00082 0.00082 -1.59234 D9 1.19436 0.00001 0.00000 0.00056 0.00056 1.19492 D10 -3.00532 -0.00001 0.00000 -0.00125 -0.00125 -3.00657 D11 -0.98515 -0.00001 0.00000 -0.00122 -0.00122 -0.98636 D12 1.15966 0.00000 0.00000 -0.00109 -0.00109 1.15857 D13 -0.98507 -0.00001 0.00000 -0.00123 -0.00123 -0.98631 D14 1.03510 -0.00002 0.00000 -0.00120 -0.00120 1.03390 D15 -3.10328 0.00000 0.00000 -0.00107 -0.00107 -3.10435 D16 1.15972 0.00000 0.00000 -0.00109 -0.00109 1.15863 D17 -3.10329 0.00000 0.00000 -0.00106 -0.00106 -3.10435 D18 -0.95848 0.00001 0.00000 -0.00093 -0.00093 -0.95941 D19 -0.80513 -0.00001 0.00000 -0.00088 -0.00088 -0.80602 D20 0.62452 0.00001 0.00000 0.00055 0.00055 0.62507 D21 -3.10297 0.00000 0.00000 0.00045 0.00045 -3.10252 D22 -1.19520 -0.00001 0.00000 0.00041 0.00041 -1.19479 D23 -2.87115 0.00001 0.00000 0.00030 0.00030 -2.87085 D24 -0.31546 0.00000 0.00000 0.00019 0.00019 -0.31526 D25 1.59232 -0.00001 0.00000 0.00015 0.00015 1.59247 D26 -2.24439 -0.00001 0.00000 0.00015 0.00015 -2.24424 D27 1.45421 0.00000 0.00000 0.00024 0.00024 1.45445 D28 -0.37095 -0.00001 0.00000 0.00030 0.00030 -0.37065 D29 0.96021 -0.00002 0.00000 -0.00103 -0.00103 0.95918 D30 -1.15778 -0.00001 0.00000 -0.00103 -0.00103 -1.15881 D31 3.10511 0.00000 0.00000 -0.00098 -0.00098 3.10414 D32 -1.15765 -0.00001 0.00000 -0.00116 -0.00116 -1.15881 D33 3.00755 0.00000 0.00000 -0.00116 -0.00116 3.00639 D34 0.98726 0.00000 0.00000 -0.00110 -0.00110 0.98615 D35 3.10518 -0.00001 0.00000 -0.00109 -0.00109 3.10409 D36 0.98719 0.00000 0.00000 -0.00109 -0.00109 0.98610 D37 -1.03310 0.00001 0.00000 -0.00103 -0.00103 -1.03413 D38 0.80674 0.00000 0.00000 -0.00081 -0.00081 0.80593 D39 0.37036 0.00001 0.00000 0.00036 0.00036 0.37072 D40 -1.45483 0.00002 0.00000 0.00032 0.00032 -1.45451 D41 2.24417 -0.00001 0.00000 0.00030 0.00030 2.24447 D42 -1.59295 0.00001 0.00000 0.00036 0.00036 -1.59259 D43 1.19423 0.00001 0.00000 0.00050 0.00050 1.19473 D44 2.87039 0.00001 0.00000 0.00021 0.00021 2.87060 D45 -0.62562 0.00001 0.00000 0.00035 0.00035 -0.62526 D46 0.31507 -0.00001 0.00000 0.00027 0.00027 0.31534 D47 3.10224 0.00000 0.00000 0.00041 0.00041 3.10265 D48 -1.19507 -0.00001 0.00000 0.00049 0.00049 -1.19458 D49 0.62477 0.00000 0.00000 0.00032 0.00032 0.62509 D50 -3.10304 0.00000 0.00000 0.00046 0.00046 -3.10258 D51 1.59212 -0.00001 0.00000 0.00063 0.00063 1.59274 D52 -2.87123 0.00000 0.00000 0.00046 0.00046 -2.87077 D53 -0.31585 0.00000 0.00000 0.00060 0.00060 -0.31525 D54 -0.38281 0.00000 0.00000 0.00034 0.00034 -0.38247 D55 1.53741 0.00000 0.00000 0.00043 0.00043 1.53784 D56 -2.16221 -0.00001 0.00000 0.00057 0.00057 -2.16164 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002186 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-9.534875D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255987 -0.375802 1.503637 2 1 0 -1.371767 0.676928 1.683501 3 1 0 -2.167781 -0.937398 1.608562 4 6 0 -0.049613 -0.983311 1.828593 5 1 0 -0.021049 -2.057168 1.887619 6 6 0 1.150147 -0.303121 1.661506 7 1 0 1.178012 0.753931 1.850847 8 1 0 2.072561 -0.809374 1.886459 9 6 0 -1.127869 -0.249046 -0.508769 10 1 0 -1.155739 -1.306111 -0.698055 11 1 0 -2.050306 0.257112 -0.733896 12 6 0 0.071839 0.431192 -0.676088 13 1 0 0.043206 1.505030 -0.735396 14 6 0 1.278303 -0.176135 -0.351104 15 1 0 1.394263 -1.228870 -0.530803 16 1 0 2.190011 0.385613 -0.455977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075996 1.801472 0.000000 4 C 1.389246 2.127331 2.130061 0.000000 5 H 2.121205 3.056368 2.437256 1.075858 0.000000 6 C 2.412403 2.705740 3.378425 1.389244 2.121204 7 H 2.705773 2.556425 3.756811 2.127339 3.056367 8 H 3.378427 3.756818 4.251366 2.130076 2.437251 9 C 2.020460 2.392271 2.457303 2.676760 3.199537 10 H 2.392273 3.106593 2.545714 2.776988 2.921869 11 H 2.457249 2.545676 2.632064 3.479622 4.043034 12 C 2.676857 2.777057 3.479736 2.879061 3.573956 13 H 3.199797 2.922151 4.043274 3.574143 4.424206 14 C 3.146833 3.448217 4.036744 2.676933 3.199763 15 H 3.448260 4.023199 4.165333 2.777018 2.921978 16 H 4.036674 4.165152 5.000303 3.479817 4.043317 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075985 1.801502 0.000000 9 C 3.146804 3.448310 4.036563 0.000000 10 H 3.448279 4.023316 4.165138 1.074240 0.000000 11 H 4.036671 4.165305 5.000168 1.075996 1.801444 12 C 2.676996 2.777261 3.479732 1.389252 2.127358 13 H 3.199980 2.922428 4.043374 2.121217 3.056367 14 C 2.020680 2.392418 2.457340 2.412435 2.705879 15 H 2.392242 3.106529 2.545431 2.705863 2.556648 16 H 2.457520 2.545827 2.632260 3.378448 3.756937 11 12 13 14 15 11 H 0.000000 12 C 2.130058 0.000000 13 H 2.437231 1.075856 0.000000 14 C 3.378442 1.389250 2.121193 0.000000 15 H 3.756920 2.127373 3.056374 1.074239 0.000000 16 H 4.251357 2.130065 2.437199 1.075997 1.801491 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 -0.977313 -1.206003 -0.256787 2 1 0 -0.823110 -1.277987 -1.317464 3 1 0 -1.301429 -2.125446 0.198560 4 6 0 -1.412483 0.000248 0.277620 5 1 0 -1.804373 0.000276 1.279564 6 6 0 -0.976963 1.206400 -0.256719 7 1 0 -0.822792 1.278438 -1.317393 8 1 0 -1.300529 2.125920 0.198836 9 6 0 0.976791 -1.206391 0.256764 10 1 0 0.822564 -1.278429 1.317432 11 1 0 1.300492 -2.125948 -0.198648 12 6 0 1.412544 -0.000303 -0.277551 13 1 0 1.804691 -0.000419 -1.279393 14 6 0 0.977409 1.206044 0.256678 15 1 0 0.823058 1.278219 1.317318 16 1 0 1.301519 2.125409 -0.198833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905883 4.0333999 2.4714402 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 231.7550731039 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000019 0.000024 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) = -231.619322447 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000030837 0.000021049 -0.000026864 2 1 0.000007343 -0.000000355 0.000001910 3 1 -0.000004618 0.000006448 -0.000013588 4 6 0.000046049 -0.000015997 0.000007484 5 1 -0.000000216 0.000003451 -0.000004158 6 6 -0.000012894 0.000001036 0.000009209 7 1 -0.000004779 0.000000343 -0.000006947 8 1 0.000009866 0.000006082 -0.000001820 9 6 -0.000042052 -0.000022065 0.000016968 10 1 0.000011933 -0.000001284 0.000004642 11 1 -0.000005277 -0.000004641 0.000004732 12 6 0.000043429 0.000018346 0.000006422 13 1 -0.000002711 -0.000002390 0.000011153 14 6 -0.000009706 -0.000002966 -0.000021201 15 1 -0.000009399 0.000001941 -0.000002425 16 1 0.000003869 -0.000008998 0.000014485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046049 RMS 0.000015466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035696 RMS 0.000006584 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04461 0.00482 0.01154 0.01562 0.02203 Eigenvalues --- 0.02348 0.02716 0.03358 0.03596 0.04516 Eigenvalues --- 0.04944 0.05002 0.05479 0.06175 0.06682 Eigenvalues --- 0.06841 0.07019 0.07136 0.07549 0.07679 Eigenvalues --- 0.07980 0.08530 0.10089 0.11671 0.14969 Eigenvalues --- 0.15081 0.16028 0.17231 0.33121 0.33411 Eigenvalues --- 0.33502 0.33934 0.36525 0.36570 0.36737 Eigenvalues --- 0.36787 0.36951 0.37040 0.41967 0.42585 Eigenvalues --- 0.47578 0.49091 Eigenvectors required to have negative eigenvalues: R10 R4 D26 D53 D56 1 -0.51828 0.39314 -0.17624 -0.16173 -0.15580 D41 R11 D50 A17 D7 1 -0.15104 -0.14765 -0.14730 -0.14282 -0.13736 RFO step: Lambda0=4.758440079D-09 Lambda=-3.05326464D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008724 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R2 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R3 2.62529 0.00004 0.00000 0.00004 0.00004 2.62534 R4 3.81812 -0.00002 0.00000 -0.00004 -0.00004 3.81807 R5 4.81070 -0.00001 0.00000 0.00010 0.00010 4.81080 R6 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.62529 -0.00001 0.00000 0.00003 0.00003 2.62532 R8 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R9 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R10 3.81853 0.00000 0.00000 -0.00021 -0.00021 3.81832 R11 4.81092 -0.00001 0.00000 -0.00059 -0.00059 4.81032 R12 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R13 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R14 2.62531 0.00003 0.00000 0.00003 0.00003 2.62533 R15 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.62530 -0.00001 0.00000 0.00003 0.00003 2.62533 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 A1 1.98649 0.00000 0.00000 -0.00001 -0.00001 1.98648 A2 2.07483 0.00000 0.00000 -0.00005 -0.00005 2.07478 A3 1.68315 0.00000 0.00000 0.00000 0.00000 1.68316 A4 2.07693 0.00001 0.00000 0.00007 0.00007 2.07700 A5 1.75545 -0.00001 0.00000 -0.00002 -0.00002 1.75543 A6 1.77761 0.00000 0.00000 0.00000 0.00000 1.77761 A7 1.21361 0.00000 0.00000 -0.00005 -0.00005 1.21356 A8 2.06277 0.00000 0.00000 0.00000 0.00000 2.06278 A9 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10328 A10 2.06278 0.00000 0.00000 0.00001 0.00001 2.06278 A11 2.07485 0.00000 0.00000 0.00000 0.00000 2.07486 A12 2.07698 0.00000 0.00000 0.00003 0.00003 2.07701 A13 1.77760 0.00000 0.00000 0.00005 0.00005 1.77765 A14 1.98656 0.00000 0.00000 -0.00003 -0.00003 1.98652 A15 1.68310 0.00000 0.00000 -0.00007 -0.00007 1.68303 A16 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A17 1.27473 0.00000 0.00000 0.00005 0.00005 1.27478 A18 1.68316 0.00001 0.00000 0.00001 0.00001 1.68317 A19 1.75539 -0.00001 0.00000 -0.00006 -0.00006 1.75533 A20 1.77770 -0.00001 0.00000 -0.00006 -0.00006 1.77765 A21 1.98644 0.00000 0.00000 0.00003 0.00003 1.98647 A22 2.07487 -0.00001 0.00000 -0.00006 -0.00006 2.07481 A23 2.07692 0.00001 0.00000 0.00009 0.00009 2.07701 A24 1.27462 -0.00001 0.00000 -0.00007 -0.00007 1.27455 A25 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 A26 2.10333 0.00000 0.00000 -0.00005 -0.00005 2.10328 A27 2.06275 0.00000 0.00000 0.00002 0.00002 2.06277 A28 1.77766 0.00000 0.00000 -0.00002 -0.00002 1.77764 A29 1.68290 0.00001 0.00000 0.00014 0.00014 1.68305 A30 1.75547 -0.00001 0.00000 -0.00015 -0.00015 1.75531 A31 2.07490 0.00000 0.00000 -0.00004 -0.00004 2.07485 A32 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A33 1.98652 0.00000 0.00000 0.00002 0.00002 1.98654 A34 1.21365 0.00000 0.00000 0.00011 0.00011 1.21376 D1 2.16196 0.00000 0.00000 0.00004 0.00004 2.16200 D2 -1.53771 0.00000 0.00000 0.00004 0.00004 -1.53767 D3 0.38253 0.00000 0.00000 0.00005 0.00005 0.38258 D4 2.87092 0.00000 0.00000 -0.00001 -0.00001 2.87092 D5 -0.62501 0.00000 0.00000 -0.00003 -0.00003 -0.62504 D6 0.31560 0.00000 0.00000 -0.00002 -0.00002 0.31559 D7 3.10286 0.00000 0.00000 -0.00004 -0.00004 3.10282 D8 -1.59234 0.00001 0.00000 -0.00002 -0.00002 -1.59236 D9 1.19492 0.00001 0.00000 -0.00005 -0.00005 1.19487 D10 -3.00657 -0.00001 0.00000 -0.00019 -0.00019 -3.00676 D11 -0.98636 0.00000 0.00000 -0.00017 -0.00017 -0.98653 D12 1.15857 0.00000 0.00000 -0.00012 -0.00012 1.15845 D13 -0.98631 -0.00001 0.00000 -0.00020 -0.00020 -0.98651 D14 1.03390 0.00000 0.00000 -0.00018 -0.00018 1.03372 D15 -3.10435 0.00000 0.00000 -0.00013 -0.00013 -3.10448 D16 1.15863 0.00000 0.00000 -0.00014 -0.00014 1.15850 D17 -3.10435 0.00000 0.00000 -0.00012 -0.00012 -3.10446 D18 -0.95941 0.00000 0.00000 -0.00006 -0.00006 -0.95948 D19 -0.80602 0.00000 0.00000 -0.00015 -0.00015 -0.80617 D20 0.62507 0.00000 0.00000 0.00000 0.00000 0.62507 D21 -3.10252 0.00000 0.00000 -0.00001 -0.00001 -3.10253 D22 -1.19479 0.00000 0.00000 0.00006 0.00006 -1.19473 D23 -2.87085 0.00000 0.00000 -0.00003 -0.00003 -2.87088 D24 -0.31526 0.00000 0.00000 -0.00004 -0.00004 -0.31530 D25 1.59247 0.00000 0.00000 0.00003 0.00003 1.59250 D26 -2.24424 0.00000 0.00000 -0.00007 -0.00007 -2.24431 D27 1.45445 0.00000 0.00000 -0.00008 -0.00008 1.45437 D28 -0.37065 0.00000 0.00000 -0.00005 -0.00005 -0.37070 D29 0.95918 0.00000 0.00000 0.00002 0.00002 0.95919 D30 -1.15881 0.00001 0.00000 0.00002 0.00002 -1.15878 D31 3.10414 0.00001 0.00000 0.00000 0.00000 3.10414 D32 -1.15881 0.00000 0.00000 0.00002 0.00002 -1.15878 D33 3.00639 0.00000 0.00000 0.00003 0.00003 3.00642 D34 0.98615 0.00000 0.00000 0.00000 0.00000 0.98616 D35 3.10409 0.00001 0.00000 0.00007 0.00007 3.10416 D36 0.98610 0.00001 0.00000 0.00008 0.00008 0.98619 D37 -1.03413 0.00001 0.00000 0.00006 0.00006 -1.03408 D38 0.80593 0.00001 0.00000 0.00005 0.00005 0.80599 D39 0.37072 0.00000 0.00000 0.00006 0.00006 0.37077 D40 -1.45451 0.00001 0.00000 0.00011 0.00011 -1.45441 D41 2.24447 0.00000 0.00000 -0.00002 -0.00002 2.24445 D42 -1.59259 0.00001 0.00000 0.00021 0.00021 -1.59238 D43 1.19473 0.00001 0.00000 0.00011 0.00011 1.19484 D44 2.87060 0.00000 0.00000 0.00025 0.00025 2.87085 D45 -0.62526 0.00000 0.00000 0.00015 0.00015 -0.62511 D46 0.31534 0.00000 0.00000 0.00014 0.00014 0.31547 D47 3.10265 0.00000 0.00000 0.00004 0.00004 3.10269 D48 -1.19458 -0.00001 0.00000 -0.00010 -0.00010 -1.19468 D49 0.62509 0.00000 0.00000 0.00004 0.00004 0.62514 D50 -3.10258 0.00000 0.00000 0.00008 0.00008 -3.10250 D51 1.59274 -0.00001 0.00000 -0.00020 -0.00020 1.59254 D52 -2.87077 0.00000 0.00000 -0.00006 -0.00006 -2.87083 D53 -0.31525 0.00000 0.00000 -0.00002 -0.00002 -0.31528 D54 -0.38247 0.00000 0.00000 -0.00004 -0.00004 -0.38250 D55 1.53784 -0.00001 0.00000 -0.00014 -0.00014 1.53770 D56 -2.16164 0.00000 0.00000 -0.00013 -0.00013 -2.16176 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.288715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(3,10) 2.5457 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5458 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8792 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4376 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9995 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5797 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8498 -DE/DX = 0.0 ! ! A7 A(1,3,10) 69.5347 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1882 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1883 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8804 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0019 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8489 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4346 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5696 -DE/DX = 0.0 ! ! A17 A(6,7,16) 73.0368 -DE/DX = 0.0 ! ! A18 A(1,9,10) 96.4377 -DE/DX = 0.0 ! ! A19 A(1,9,11) 100.5762 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.8549 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8147 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8813 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.9988 -DE/DX = 0.0 ! ! A24 A(3,10,9) 73.0305 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.189 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5119 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8522 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.4233 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5809 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.883 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.9995 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! A34 A(7,16,14) 69.537 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) 123.8712 -DE/DX = 0.0 ! ! D2 D(4,1,3,10) -88.1042 -DE/DX = 0.0 ! ! D3 D(9,1,3,10) 21.9173 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.4917 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8102 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0827 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7808 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2344 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4638 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -172.2638 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5145 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 66.3811 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.5111 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) 59.2381 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -177.8662 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) 66.3848 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) -177.866 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9703 -DE/DX = 0.0 ! ! D19 D(1,3,10,9) -46.1813 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 35.814 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -177.7614 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) -68.4563 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4879 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0633 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) 91.2419 -DE/DX = 0.0 ! ! D26 D(4,6,7,16) -128.5855 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) 83.3341 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -21.2366 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 54.9568 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) -66.3948 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) 177.854 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) -66.3947 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.2537 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.5025 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) 177.8513 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.4996 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.2515 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 46.1764 -DE/DX = 0.0 ! ! D39 D(1,9,10,3) 21.2406 -DE/DX = 0.0 ! ! D40 D(11,9,10,3) -83.3375 -DE/DX = 0.0 ! ! D41 D(12,9,10,3) 128.5988 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -91.2485 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 68.4531 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 164.4734 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -35.825 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 18.0674 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.769 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -68.4446 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 35.8152 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -177.7648 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 91.2574 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -164.4828 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -18.0628 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -21.9137 -DE/DX = 0.0 ! ! D55 D(12,14,16,7) 88.1116 -DE/DX = 0.0 ! ! D56 D(15,14,16,7) -123.8527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255987 -0.375802 1.503637 2 1 0 -1.371767 0.676928 1.683501 3 1 0 -2.167781 -0.937398 1.608562 4 6 0 -0.049613 -0.983311 1.828593 5 1 0 -0.021049 -2.057168 1.887619 6 6 0 1.150147 -0.303121 1.661506 7 1 0 1.178012 0.753931 1.850847 8 1 0 2.072561 -0.809374 1.886459 9 6 0 -1.127869 -0.249046 -0.508769 10 1 0 -1.155739 -1.306111 -0.698055 11 1 0 -2.050306 0.257112 -0.733896 12 6 0 0.071839 0.431192 -0.676088 13 1 0 0.043206 1.505030 -0.735396 14 6 0 1.278303 -0.176135 -0.351104 15 1 0 1.394263 -1.228870 -0.530803 16 1 0 2.190011 0.385613 -0.455977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075996 1.801472 0.000000 4 C 1.389246 2.127331 2.130061 0.000000 5 H 2.121205 3.056368 2.437256 1.075858 0.000000 6 C 2.412403 2.705740 3.378425 1.389244 2.121204 7 H 2.705773 2.556425 3.756811 2.127339 3.056367 8 H 3.378427 3.756818 4.251366 2.130076 2.437251 9 C 2.020460 2.392271 2.457303 2.676760 3.199537 10 H 2.392273 3.106593 2.545714 2.776988 2.921869 11 H 2.457249 2.545676 2.632064 3.479622 4.043034 12 C 2.676857 2.777057 3.479736 2.879061 3.573956 13 H 3.199797 2.922151 4.043274 3.574143 4.424206 14 C 3.146833 3.448217 4.036744 2.676933 3.199763 15 H 3.448260 4.023199 4.165333 2.777018 2.921978 16 H 4.036674 4.165152 5.000303 3.479817 4.043317 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075985 1.801502 0.000000 9 C 3.146804 3.448310 4.036563 0.000000 10 H 3.448279 4.023316 4.165138 1.074240 0.000000 11 H 4.036671 4.165305 5.000168 1.075996 1.801444 12 C 2.676996 2.777261 3.479732 1.389252 2.127358 13 H 3.199980 2.922428 4.043374 2.121217 3.056367 14 C 2.020680 2.392418 2.457340 2.412435 2.705879 15 H 2.392242 3.106529 2.545431 2.705863 2.556648 16 H 2.457520 2.545827 2.632260 3.378448 3.756937 11 12 13 14 15 11 H 0.000000 12 C 2.130058 0.000000 13 H 2.437231 1.075856 0.000000 14 C 3.378442 1.389250 2.121193 0.000000 15 H 3.756920 2.127373 3.056374 1.074239 0.000000 16 H 4.251357 2.130065 2.437199 1.075997 1.801491 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 -0.977313 -1.206003 -0.256787 2 1 0 -0.823110 -1.277987 -1.317464 3 1 0 -1.301429 -2.125446 0.198560 4 6 0 -1.412483 0.000248 0.277620 5 1 0 -1.804373 0.000276 1.279564 6 6 0 -0.976963 1.206400 -0.256719 7 1 0 -0.822792 1.278438 -1.317393 8 1 0 -1.300529 2.125920 0.198836 9 6 0 0.976791 -1.206391 0.256764 10 1 0 0.822564 -1.278429 1.317432 11 1 0 1.300492 -2.125948 -0.198648 12 6 0 1.412544 -0.000303 -0.277551 13 1 0 1.804691 -0.000419 -1.279393 14 6 0 0.977409 1.206044 0.256678 15 1 0 0.823058 1.278219 1.317318 16 1 0 1.301519 2.125409 -0.198833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905883 4.0333999 2.4714402 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20673 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41868 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57360 0.88000 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98266 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12137 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29580 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48843 1.61272 1.62731 1.67688 Alpha virt. eigenvalues -- 1.77727 1.95835 2.00053 2.28245 2.30794 Alpha virt. eigenvalues -- 2.75385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373074 0.397079 0.387646 0.438382 -0.042385 -0.112824 2 H 0.397079 0.474382 -0.024077 -0.049721 0.002274 0.000555 3 H 0.387646 -0.024077 0.471779 -0.044497 -0.002380 0.003386 4 C 0.438382 -0.049721 -0.044497 5.303743 0.407696 0.438497 5 H -0.042385 0.002274 -0.002380 0.407696 0.468734 -0.042381 6 C -0.112824 0.000555 0.003386 0.438497 -0.042381 5.373025 7 H 0.000554 0.001853 -0.000042 -0.049722 0.002274 0.397084 8 H 0.003386 -0.000042 -0.000062 -0.044500 -0.002380 0.387644 9 C 0.093402 -0.021001 -0.010547 -0.055809 0.000217 -0.018447 10 H -0.021004 0.000959 -0.000562 -0.006388 0.000397 0.000460 11 H -0.010546 -0.000562 -0.000291 0.001084 -0.000016 0.000187 12 C -0.055793 -0.006383 0.001083 -0.052652 0.000010 -0.055765 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018442 0.000461 0.000187 -0.055774 0.000218 0.093271 15 H 0.000460 -0.000005 -0.000011 -0.006388 0.000397 -0.021001 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010530 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093402 -0.021004 -0.010546 -0.055793 2 H 0.001853 -0.000042 -0.021001 0.000959 -0.000562 -0.006383 3 H -0.000042 -0.000062 -0.010547 -0.000562 -0.000291 0.001083 4 C -0.049722 -0.044500 -0.055809 -0.006388 0.001084 -0.052652 5 H 0.002274 -0.002380 0.000217 0.000397 -0.000016 0.000010 6 C 0.397084 0.387644 -0.018447 0.000460 0.000187 -0.055765 7 H 0.474363 -0.024077 0.000460 -0.000005 -0.000011 -0.006382 8 H -0.024077 0.471776 0.000187 -0.000011 0.000000 0.001083 9 C 0.000460 0.000187 5.373075 0.397082 0.387641 0.438391 10 H -0.000005 -0.000011 0.397082 0.474390 -0.024082 -0.049716 11 H -0.000011 0.000000 0.387641 -0.024082 0.471793 -0.044498 12 C -0.006382 0.001083 0.438391 -0.049716 -0.044498 5.303710 13 H 0.000397 -0.000016 -0.042382 0.002274 -0.002381 0.407699 14 C -0.020985 -0.010538 -0.112813 0.000555 0.003386 0.438491 15 H 0.000958 -0.000563 0.000557 0.001853 -0.000042 -0.049718 16 H -0.000562 -0.000291 0.003385 -0.000042 -0.000062 -0.044501 13 14 15 16 1 C 0.000217 -0.018442 0.000460 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055774 -0.006388 0.001083 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000217 0.093271 -0.021001 -0.010530 7 H 0.000397 -0.020985 0.000958 -0.000562 8 H -0.000016 -0.010538 -0.000563 -0.000291 9 C -0.042382 -0.112813 0.000557 0.003385 10 H 0.002274 0.000555 0.001853 -0.000042 11 H -0.002381 0.003386 -0.000042 -0.000062 12 C 0.407699 0.438491 -0.049718 -0.044501 13 H 0.468731 -0.042384 0.002274 -0.002380 14 C -0.042384 5.373013 0.397084 0.387644 15 H 0.002274 0.397084 0.474380 -0.024080 16 H -0.002380 0.387644 -0.024080 0.471785 Mulliken charges: 1 1 C -0.433393 2 H 0.223843 3 H 0.218405 4 C -0.225044 5 H 0.207336 6 C -0.433380 7 H 0.223842 8 H 0.218404 9 C -0.433399 10 H 0.223840 11 H 0.218400 12 C -0.225058 13 H 0.207340 14 C -0.433373 15 H 0.223845 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017707 6 C 0.008866 9 C 0.008841 12 C -0.017718 14 C 0.008864 Electronic spatial extent (au): = 569.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6426 ZZ= -36.8767 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3212 ZZ= 2.0871 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0006 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0010 XXZ= -0.0017 XZZ= -0.0008 YZZ= 0.0005 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6700 YYYY= -308.2509 ZZZZ= -86.4899 XXXY= 0.0150 XXXZ= -13.2441 YYYX= 0.0059 YYYZ= 0.0032 ZZZX= -2.6536 ZZZY= 0.0003 XXYY= -111.4862 XXZZ= -73.4669 YYZZ= -68.8219 XXYZ= 0.0003 YYXZ= -4.0262 ZZXY= -0.0003 N-N= 2.317550731039D+02 E-N=-1.001851033024D+03 KE= 2.312267028361D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FTS|RHF|3-21G|C6H10|SFL10|10-Feb-2014|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,-1.2559872459,-0.3758016952,1.5036367698|H,-1. 3717668886,0.6769278419,1.6835008278|H,-2.1677808591,-0.9373982682,1.6 08561818|C,-0.0496126823,-0.9833111654,1.8285927475|H,-0.0210487583,-2 .0571684812,1.8876194997|C,1.1501469093,-0.3031211993,1.6615060109|H,1 .1780124066,0.7539313012,1.8508466369|H,2.072560693,-0.8093742327,1.88 64585053|C,-1.1278694913,-0.2490460288,-0.5087694197|H,-1.1557387337,- 1.3061111908,-0.6980548533|H,-2.0503057922,0.2571118151,-0.7338959742| C,0.0718394999,0.431191728,-0.6760877185|H,0.0432064209,1.5050302737,- 0.7353962931|C,1.278303126,-0.1761348538,-0.3511035737|H,1.3942633841, -1.2288701006,-0.530803272|H,2.1900107217,0.3856133759,-0.4559769315|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=7.642e-009|RMS F=1.547e-005|Dipole=-0.0000088,-0.0000035,0.0000336|Quadrupole=2.44125 38,1.9005868,-4.3418406,-0.0126015,0.4325605,0.4544474|PG=C01 [X(C6H10 )]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:46:19 2014. 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2559872459,-0.3758016952,1.5036367698 H,0,-1.3717668886,0.6769278419,1.6835008278 H,0,-2.1677808591,-0.9373982682,1.608561818 C,0,-0.0496126823,-0.9833111654,1.8285927475 H,0,-0.0210487583,-2.0571684812,1.8876194997 C,0,1.1501469093,-0.3031211993,1.6615060109 H,0,1.1780124066,0.7539313012,1.8508466369 H,0,2.072560693,-0.8093742327,1.8864585053 C,0,-1.1278694913,-0.2490460288,-0.5087694197 H,0,-1.1557387337,-1.3061111908,-0.6980548533 H,0,-2.0503057922,0.2571118151,-0.7338959742 C,0,0.0718394999,0.431191728,-0.6760877185 H,0,0.0432064209,1.5050302737,-0.7353962931 C,0,1.278303126,-0.1761348538,-0.3511035737 H,0,1.3942633841,-1.2288701006,-0.530803272 H,0,2.1900107217,0.3856133759,-0.4559769315 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.5457 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.5458 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8173 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8792 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.4376 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9995 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5797 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8498 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 69.5347 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1882 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5101 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1883 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.8804 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.0019 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 101.8489 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8215 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 96.4346 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 100.5696 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 73.0368 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 96.4377 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 100.5762 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 101.8549 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8147 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8813 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.9988 calculate D2E/DX2 analytically ! ! A24 A(3,10,9) 73.0305 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.189 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.5119 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1869 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 101.8522 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 96.4233 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 100.5809 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.883 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 118.9995 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8192 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 69.537 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,10) 123.8712 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,10) -88.1042 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,10) 21.9173 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 164.4917 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -35.8102 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 18.0827 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 177.7808 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -91.2344 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 68.4638 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -172.2638 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -56.5145 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 66.3811 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -56.5111 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) 59.2381 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -177.8662 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) 66.3848 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) -177.866 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.9703 calculate D2E/DX2 analytically ! ! D19 D(1,3,10,9) -46.1813 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 35.814 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -177.7614 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) -68.4563 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -164.4879 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -18.0633 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) 91.2419 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,16) -128.5855 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 83.3341 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -21.2366 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 54.9568 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) -66.3948 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) 177.854 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) -66.3947 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.2537 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.5025 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) 177.8513 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.4996 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -59.2515 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 46.1764 calculate D2E/DX2 analytically ! ! D39 D(1,9,10,3) 21.2406 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,3) -83.3375 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,3) 128.5988 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -91.2485 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 68.4531 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 164.4734 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -35.825 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 18.0674 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.769 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -68.4446 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 35.8152 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) -177.7648 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 91.2574 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -164.4828 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -18.0628 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -21.9137 calculate D2E/DX2 analytically ! ! D55 D(12,14,16,7) 88.1116 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -123.8527 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255987 -0.375802 1.503637 2 1 0 -1.371767 0.676928 1.683501 3 1 0 -2.167781 -0.937398 1.608562 4 6 0 -0.049613 -0.983311 1.828593 5 1 0 -0.021049 -2.057168 1.887619 6 6 0 1.150147 -0.303121 1.661506 7 1 0 1.178012 0.753931 1.850847 8 1 0 2.072561 -0.809374 1.886459 9 6 0 -1.127869 -0.249046 -0.508769 10 1 0 -1.155739 -1.306111 -0.698055 11 1 0 -2.050306 0.257112 -0.733896 12 6 0 0.071839 0.431192 -0.676088 13 1 0 0.043206 1.505030 -0.735396 14 6 0 1.278303 -0.176135 -0.351104 15 1 0 1.394263 -1.228870 -0.530803 16 1 0 2.190011 0.385613 -0.455977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075996 1.801472 0.000000 4 C 1.389246 2.127331 2.130061 0.000000 5 H 2.121205 3.056368 2.437256 1.075858 0.000000 6 C 2.412403 2.705740 3.378425 1.389244 2.121204 7 H 2.705773 2.556425 3.756811 2.127339 3.056367 8 H 3.378427 3.756818 4.251366 2.130076 2.437251 9 C 2.020460 2.392271 2.457303 2.676760 3.199537 10 H 2.392273 3.106593 2.545714 2.776988 2.921869 11 H 2.457249 2.545676 2.632064 3.479622 4.043034 12 C 2.676857 2.777057 3.479736 2.879061 3.573956 13 H 3.199797 2.922151 4.043274 3.574143 4.424206 14 C 3.146833 3.448217 4.036744 2.676933 3.199763 15 H 3.448260 4.023199 4.165333 2.777018 2.921978 16 H 4.036674 4.165152 5.000303 3.479817 4.043317 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075985 1.801502 0.000000 9 C 3.146804 3.448310 4.036563 0.000000 10 H 3.448279 4.023316 4.165138 1.074240 0.000000 11 H 4.036671 4.165305 5.000168 1.075996 1.801444 12 C 2.676996 2.777261 3.479732 1.389252 2.127358 13 H 3.199980 2.922428 4.043374 2.121217 3.056367 14 C 2.020680 2.392418 2.457340 2.412435 2.705879 15 H 2.392242 3.106529 2.545431 2.705863 2.556648 16 H 2.457520 2.545827 2.632260 3.378448 3.756937 11 12 13 14 15 11 H 0.000000 12 C 2.130058 0.000000 13 H 2.437231 1.075856 0.000000 14 C 3.378442 1.389250 2.121193 0.000000 15 H 3.756920 2.127373 3.056374 1.074239 0.000000 16 H 4.251357 2.130065 2.437199 1.075997 1.801491 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 -0.977313 -1.206003 -0.256787 2 1 0 -0.823110 -1.277987 -1.317464 3 1 0 -1.301429 -2.125446 0.198560 4 6 0 -1.412483 0.000248 0.277620 5 1 0 -1.804373 0.000276 1.279564 6 6 0 -0.976963 1.206400 -0.256719 7 1 0 -0.822792 1.278438 -1.317393 8 1 0 -1.300529 2.125920 0.198836 9 6 0 0.976791 -1.206391 0.256764 10 1 0 0.822564 -1.278429 1.317432 11 1 0 1.300492 -2.125948 -0.198648 12 6 0 1.412544 -0.000303 -0.277551 13 1 0 1.804691 -0.000419 -1.279393 14 6 0 0.977409 1.206044 0.256678 15 1 0 0.823058 1.278219 1.317318 16 1 0 1.301519 2.125409 -0.198833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905883 4.0333999 2.4714402 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 231.7550731039 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:\Work\3rd year\Computational Laboratories\chairtsderivbondoptifreqfcnTSBernyNE.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) = -231.619322447 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -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= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.53D-10 5.68D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-11 2.66D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-12 5.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-14 8.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 1.01D-03. 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= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 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= 4.44D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20673 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41868 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57360 0.88000 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98266 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12137 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29580 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48843 1.61272 1.62731 1.67688 Alpha virt. eigenvalues -- 1.77727 1.95835 2.00053 2.28245 2.30794 Alpha virt. eigenvalues -- 2.75385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373074 0.397079 0.387646 0.438382 -0.042385 -0.112824 2 H 0.397079 0.474382 -0.024077 -0.049721 0.002274 0.000555 3 H 0.387646 -0.024077 0.471780 -0.044497 -0.002380 0.003386 4 C 0.438382 -0.049721 -0.044497 5.303743 0.407696 0.438497 5 H -0.042385 0.002274 -0.002380 0.407696 0.468734 -0.042381 6 C -0.112824 0.000555 0.003386 0.438497 -0.042381 5.373025 7 H 0.000554 0.001853 -0.000042 -0.049722 0.002274 0.397084 8 H 0.003386 -0.000042 -0.000062 -0.044500 -0.002380 0.387644 9 C 0.093402 -0.021001 -0.010547 -0.055809 0.000217 -0.018447 10 H -0.021004 0.000959 -0.000562 -0.006388 0.000397 0.000460 11 H -0.010546 -0.000562 -0.000291 0.001084 -0.000016 0.000187 12 C -0.055793 -0.006383 0.001083 -0.052652 0.000010 -0.055765 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018442 0.000461 0.000187 -0.055774 0.000218 0.093271 15 H 0.000460 -0.000005 -0.000011 -0.006388 0.000397 -0.021001 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010530 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093402 -0.021004 -0.010546 -0.055793 2 H 0.001853 -0.000042 -0.021001 0.000959 -0.000562 -0.006383 3 H -0.000042 -0.000062 -0.010547 -0.000562 -0.000291 0.001083 4 C -0.049722 -0.044500 -0.055809 -0.006388 0.001084 -0.052652 5 H 0.002274 -0.002380 0.000217 0.000397 -0.000016 0.000010 6 C 0.397084 0.387644 -0.018447 0.000460 0.000187 -0.055765 7 H 0.474363 -0.024077 0.000460 -0.000005 -0.000011 -0.006382 8 H -0.024077 0.471776 0.000187 -0.000011 0.000000 0.001083 9 C 0.000460 0.000187 5.373075 0.397082 0.387641 0.438391 10 H -0.000005 -0.000011 0.397082 0.474390 -0.024082 -0.049716 11 H -0.000011 0.000000 0.387641 -0.024082 0.471793 -0.044498 12 C -0.006382 0.001083 0.438391 -0.049716 -0.044498 5.303710 13 H 0.000397 -0.000016 -0.042382 0.002274 -0.002381 0.407699 14 C -0.020985 -0.010538 -0.112813 0.000555 0.003386 0.438491 15 H 0.000958 -0.000563 0.000557 0.001853 -0.000042 -0.049718 16 H -0.000562 -0.000291 0.003385 -0.000042 -0.000062 -0.044501 13 14 15 16 1 C 0.000217 -0.018442 0.000460 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055774 -0.006388 0.001083 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000217 0.093271 -0.021001 -0.010530 7 H 0.000397 -0.020985 0.000958 -0.000562 8 H -0.000016 -0.010538 -0.000563 -0.000291 9 C -0.042382 -0.112813 0.000557 0.003385 10 H 0.002274 0.000555 0.001853 -0.000042 11 H -0.002381 0.003386 -0.000042 -0.000062 12 C 0.407699 0.438491 -0.049718 -0.044501 13 H 0.468731 -0.042384 0.002274 -0.002380 14 C -0.042384 5.373013 0.397084 0.387644 15 H 0.002274 0.397084 0.474380 -0.024080 16 H -0.002380 0.387644 -0.024080 0.471785 Mulliken charges: 1 1 C -0.433393 2 H 0.223843 3 H 0.218405 4 C -0.225044 5 H 0.207336 6 C -0.433380 7 H 0.223842 8 H 0.218404 9 C -0.433399 10 H 0.223840 11 H 0.218400 12 C -0.225058 13 H 0.207340 14 C -0.433373 15 H 0.223845 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017707 6 C 0.008866 9 C 0.008841 12 C -0.017718 14 C 0.008864 APT charges: 1 1 C 0.084246 2 H -0.009723 3 H 0.017985 4 C -0.212422 5 H 0.027430 6 C 0.084175 7 H -0.009705 8 H 0.018014 9 C 0.084225 10 H -0.009733 11 H 0.017977 12 C -0.212418 13 H 0.027424 14 C 0.084245 15 H -0.009718 16 H 0.017997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092508 4 C -0.184992 6 C 0.092485 9 C 0.092470 12 C -0.184994 14 C 0.092524 Electronic spatial extent (au): = 569.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6426 ZZ= -36.8767 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3212 ZZ= 2.0871 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0006 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0010 XXZ= -0.0017 XZZ= -0.0008 YZZ= 0.0005 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6700 YYYY= -308.2509 ZZZZ= -86.4899 XXXY= 0.0150 XXXZ= -13.2441 YYYX= 0.0059 YYYZ= 0.0032 ZZZX= -2.6536 ZZZY= 0.0003 XXYY= -111.4862 XXZZ= -73.4669 YYZZ= -68.8219 XXYZ= 0.0003 YYXZ= -4.0262 ZZXY= -0.0003 N-N= 2.317550731039D+02 E-N=-1.001851032307D+03 KE= 2.312267025821D+02 Exact polarizability: 64.164 0.002 70.944 -5.802 0.001 49.761 Approx polarizability: 63.867 0.002 69.195 -7.398 0.002 45.873 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 --- -817.9568 -3.2637 -0.0005 -0.0004 -0.0004 1.4712 Low frequencies --- 3.1770 209.5124 395.8902 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0418526 2.5570465 0.4525705 Diagonal vibrational hyperpolarizability: 0.0024533 -0.0167208 -0.0018582 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 -- -817.9568 209.5124 395.8902 Red. masses -- 9.8831 2.2190 6.7649 Frc consts -- 3.8959 0.0574 0.6247 IR Inten -- 5.8518 1.5740 0.0000 Raman Activ -- 0.0001 0.0000 16.9191 Depolar (P) -- 0.3163 0.6153 0.3833 Depolar (U) -- 0.4806 0.7619 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 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1707 421.9590 496.9966 Red. masses -- 4.3767 1.9980 1.8039 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3592 0.0000 Raman Activ -- 17.2245 0.0000 3.8839 Depolar (P) -- 0.7500 0.7498 0.5426 Depolar (U) -- 0.8571 0.8570 0.7035 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 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0549 574.7655 876.1538 Red. masses -- 1.5775 2.6373 1.6024 Frc consts -- 0.2592 0.5133 0.7247 IR Inten -- 1.2924 0.0000 171.2582 Raman Activ -- 0.0000 36.1884 0.0200 Depolar (P) -- 0.7407 0.7495 0.7225 Depolar (U) -- 0.8510 0.8568 0.8389 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 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.31 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.38 0.03 0.12 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.35 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 10 11 12 A A A Frequencies -- 876.5860 905.2306 909.6334 Red. masses -- 1.3915 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5580 IR Inten -- 0.3515 30.2210 0.0002 Raman Activ -- 9.7401 0.0000 0.7395 Depolar (P) -- 0.7224 0.3520 0.7500 Depolar (U) -- 0.8388 0.5207 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 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 -0.32 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 9 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.29 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 0.29 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1423 1087.2169 1097.1524 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4883 0.0000 38.4479 Raman Activ -- 0.0000 36.3686 0.0000 Depolar (P) -- 0.2586 0.1281 0.0430 Depolar (U) -- 0.4109 0.2272 0.0825 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 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 11 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4407 1135.3807 1137.2488 Red. masses -- 1.0525 1.7030 1.0261 Frc consts -- 0.7605 1.2934 0.7819 IR Inten -- 0.0000 4.2930 2.7745 Raman Activ -- 3.5566 0.0000 0.0000 Depolar (P) -- 0.7500 0.7370 0.5711 Depolar (U) -- 0.8571 0.8486 0.7270 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 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.24 -0.12 0.06 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9250 1221.9168 1247.3230 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9761 12.5969 7.7163 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 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 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1109 1367.9205 1391.5243 Red. masses -- 1.3423 1.4594 1.8720 Frc consts -- 1.2698 1.6090 2.1356 IR Inten -- 6.1936 2.9430 0.0000 Raman Activ -- 0.0001 0.0000 23.8754 Depolar (P) -- 0.7180 0.1728 0.2107 Depolar (U) -- 0.8359 0.2946 0.3481 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 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9649 1414.3954 1575.3001 Red. masses -- 1.3653 1.9618 1.4005 Frc consts -- 1.6037 2.3123 2.0477 IR Inten -- 0.0000 1.1725 4.9147 Raman Activ -- 26.1091 0.0005 0.0000 Depolar (P) -- 0.7500 0.7440 0.3892 Depolar (U) -- 0.8571 0.8532 0.5603 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 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0138 1677.7452 1679.4652 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1978 11.5122 Raman Activ -- 18.3180 0.0002 0.0007 Depolar (P) -- 0.7500 0.7194 0.7461 Depolar (U) -- 0.8571 0.8368 0.8546 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 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.32 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7189 1732.0638 3299.1771 Red. masses -- 1.2186 2.5182 1.0605 Frc consts -- 2.0281 4.4511 6.8008 IR Inten -- 0.0004 0.0000 18.9711 Raman Activ -- 18.7620 3.3348 0.0447 Depolar (P) -- 0.7470 0.7500 0.7225 Depolar (U) -- 0.8552 0.8571 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.24 8 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.10 0.31 0.16 9 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 -0.03 0.01 10 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6817 3303.9644 3306.0460 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8397 6.8073 IR Inten -- 0.0166 0.0021 42.1760 Raman Activ -- 48.6710 148.5321 0.0057 Depolar (P) -- 0.7499 0.2706 0.3616 Depolar (U) -- 0.8571 0.4259 0.5312 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 -0.05 0.01 0.31 -0.04 0.01 0.23 0.05 -0.02 -0.33 3 1 0.11 0.31 -0.16 0.10 0.30 -0.15 -0.11 -0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.05 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.34 8 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.02 0.33 11 1 0.11 -0.31 -0.16 -0.10 0.30 0.15 0.11 -0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.01 -0.33 0.04 -0.01 -0.22 0.06 -0.02 -0.33 16 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8275 3319.4199 3372.4869 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0344 7.4692 IR Inten -- 26.6056 0.0000 6.2379 Raman Activ -- 0.0005 320.6280 0.0038 Depolar (P) -- 0.1029 0.1408 0.6709 Depolar (U) -- 0.1865 0.2469 0.8030 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 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1113 3378.4825 3382.9960 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0008 0.0018 43.2960 Raman Activ -- 124.6916 93.3535 0.0057 Depolar (P) -- 0.6441 0.7496 0.6959 Depolar (U) -- 0.7835 0.8569 0.8207 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 0.06 -0.03 -0.36 0.05 -0.03 -0.36 -0.06 0.03 0.36 3 1 0.10 0.29 -0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.33 -0.06 -0.03 0.39 -0.06 -0.03 0.37 8 1 0.09 -0.27 -0.13 -0.10 0.29 0.14 -0.09 0.27 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.33 0.06 0.03 -0.39 -0.06 -0.03 0.36 11 1 -0.09 0.27 0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.37 -0.05 0.02 0.35 -0.06 0.03 0.36 16 1 -0.10 -0.30 0.14 -0.09 -0.26 0.12 -0.09 -0.27 0.13 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13942 447.44912 730.23867 X 0.99990 0.00013 -0.01383 Y -0.00013 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19357 0.11861 Rotational constants (GHZ): 4.59059 4.03340 2.47144 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.8 (Joules/Mol) 95.77147 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.44 569.60 603.09 607.10 715.07 (Kelvin) 759.75 826.96 1260.59 1261.21 1302.42 1308.76 1466.32 1564.26 1578.56 1593.36 1633.56 1636.25 1676.07 1758.06 1794.62 1823.09 1968.13 2002.09 2031.50 2035.00 2266.50 2310.69 2413.90 2416.37 2418.18 2492.05 4746.77 4747.50 4753.66 4756.66 4772.17 4775.90 4852.25 4860.34 4860.88 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 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 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 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 0.853 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 0.814826D-57 -57.088935 -131.452130 Total V=0 0.129406D+14 13.111954 30.191390 Vib (Bot) 0.217292D-69 -69.662956 -160.404884 Vib (Bot) 1 0.948178D+00 -0.023110 -0.053213 Vib (Bot) 2 0.451567D+00 -0.345278 -0.795032 Vib (Bot) 3 0.419163D+00 -0.377618 -0.869497 Vib (Bot) 4 0.415505D+00 -0.381423 -0.878260 Vib (Bot) 5 0.331573D+00 -0.479421 -1.103907 Vib (Bot) 6 0.303413D+00 -0.517966 -1.192662 Vib (Bot) 7 0.266509D+00 -0.574288 -1.322347 Vib (V=0) 0.345090D+01 0.537933 1.238636 Vib (V=0) 1 0.157193D+01 0.196434 0.452306 Vib (V=0) 2 0.117373D+01 0.069568 0.160187 Vib (V=0) 3 0.115245D+01 0.061624 0.141894 Vib (V=0) 4 0.115011D+01 0.060740 0.139859 Vib (V=0) 5 0.109995D+01 0.041373 0.095265 Vib (V=0) 6 0.108486D+01 0.035373 0.081449 Vib (V=0) 7 0.106659D+01 0.027999 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128299D+06 5.108224 11.762120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030848 0.000021055 -0.000026873 2 1 0.000007345 -0.000000360 0.000001910 3 1 -0.000004616 0.000006450 -0.000013587 4 6 0.000046053 -0.000015990 0.000007489 5 1 -0.000000216 0.000003447 -0.000004153 6 6 -0.000012889 0.000001036 0.000009217 7 1 -0.000004779 0.000000339 -0.000006951 8 1 0.000009862 0.000006083 -0.000001819 9 6 -0.000042066 -0.000022072 0.000016971 10 1 0.000011934 -0.000001278 0.000004640 11 1 -0.000005274 -0.000004643 0.000004732 12 6 0.000043435 0.000018339 0.000006423 13 1 -0.000002712 -0.000002386 0.000011153 14 6 -0.000009696 -0.000002967 -0.000021213 15 1 -0.000009399 0.000001947 -0.000002424 16 1 0.000003865 -0.000009000 0.000014485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046053 RMS 0.000015469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035703 RMS 0.000006585 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 --- -0.05952 0.00448 0.00854 0.01270 0.01483 Eigenvalues --- 0.01547 0.01580 0.01849 0.02742 0.03333 Eigenvalues --- 0.03669 0.03744 0.04067 0.04721 0.04968 Eigenvalues --- 0.05271 0.05482 0.05896 0.05939 0.06596 Eigenvalues --- 0.06795 0.07691 0.08087 0.09382 0.13826 Eigenvalues --- 0.14510 0.14534 0.15825 0.33240 0.34776 Eigenvalues --- 0.35017 0.36129 0.36179 0.38753 0.38927 Eigenvalues --- 0.39303 0.39340 0.39601 0.39621 0.45051 Eigenvalues --- 0.51372 0.54327 Eigenvectors required to have negative eigenvalues: R4 R10 D26 D41 R14 1 0.47745 -0.47744 -0.16029 -0.16026 -0.13887 R7 R3 R16 R11 R5 1 0.13886 -0.13845 0.13845 -0.13331 0.13328 Angle between quadratic step and forces= 66.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019332 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62529 0.00004 0.00000 0.00004 0.00004 2.62534 R4 3.81812 -0.00002 0.00000 -0.00005 -0.00005 3.81806 R5 4.81070 -0.00001 0.00000 -0.00010 -0.00010 4.81060 R6 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.62529 -0.00001 0.00000 0.00005 0.00005 2.62534 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R10 3.81853 0.00000 0.00000 -0.00047 -0.00047 3.81806 R11 4.81092 -0.00001 0.00000 -0.00031 -0.00031 4.81060 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R15 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R16 2.62530 -0.00001 0.00000 0.00004 0.00004 2.62534 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A2 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A3 1.68315 0.00000 0.00000 0.00001 0.00001 1.68316 A4 2.07693 0.00001 0.00000 0.00014 0.00014 2.07707 A5 1.75545 -0.00001 0.00000 -0.00016 -0.00016 1.75528 A6 1.77761 0.00000 0.00000 0.00001 0.00001 1.77762 A7 1.21361 0.00000 0.00000 0.00002 0.00002 1.21363 A8 2.06277 0.00000 0.00000 0.00005 0.00005 2.06283 A9 2.10330 0.00000 0.00000 -0.00016 -0.00016 2.10314 A10 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A11 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A12 2.07698 0.00000 0.00000 0.00010 0.00010 2.07708 A13 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A14 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A15 1.68310 0.00000 0.00000 0.00006 0.00006 1.68316 A16 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A17 1.27473 0.00000 0.00000 -0.00022 -0.00022 1.27451 A18 1.68316 0.00001 0.00000 0.00000 0.00000 1.68316 A19 1.75539 -0.00001 0.00000 -0.00010 -0.00010 1.75528 A20 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A21 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A22 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A23 2.07692 0.00001 0.00000 0.00015 0.00015 2.07707 A24 1.27462 -0.00001 0.00000 -0.00012 -0.00012 1.27451 A25 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A26 2.10333 0.00000 0.00000 -0.00019 -0.00019 2.10314 A27 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A28 1.77766 0.00000 0.00000 -0.00003 -0.00003 1.77762 A29 1.68290 0.00001 0.00000 0.00026 0.00026 1.68316 A30 1.75547 -0.00001 0.00000 -0.00018 -0.00018 1.75528 A31 2.07490 0.00000 0.00000 -0.00016 -0.00016 2.07474 A32 2.07693 0.00000 0.00000 0.00014 0.00014 2.07708 A33 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A34 1.21365 0.00000 0.00000 -0.00002 -0.00002 1.21363 D1 2.16196 0.00000 0.00000 0.00003 0.00003 2.16199 D2 -1.53771 0.00000 0.00000 0.00013 0.00013 -1.53758 D3 0.38253 0.00000 0.00000 0.00009 0.00009 0.38262 D4 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 D5 -0.62501 0.00000 0.00000 -0.00003 -0.00003 -0.62503 D6 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31556 D7 3.10286 0.00000 0.00000 -0.00018 -0.00018 3.10268 D8 -1.59234 0.00001 0.00000 0.00010 0.00010 -1.59224 D9 1.19492 0.00001 0.00000 -0.00004 -0.00004 1.19487 D10 -3.00657 -0.00001 0.00000 -0.00033 -0.00033 -3.00690 D11 -0.98636 0.00000 0.00000 -0.00028 -0.00028 -0.98664 D12 1.15857 0.00000 0.00000 -0.00018 -0.00018 1.15839 D13 -0.98631 -0.00001 0.00000 -0.00034 -0.00034 -0.98664 D14 1.03390 0.00000 0.00000 -0.00028 -0.00028 1.03362 D15 -3.10435 0.00000 0.00000 -0.00018 -0.00018 -3.10453 D16 1.15863 0.00000 0.00000 -0.00024 -0.00024 1.15839 D17 -3.10435 0.00000 0.00000 -0.00019 -0.00019 -3.10453 D18 -0.95941 0.00000 0.00000 -0.00009 -0.00009 -0.95950 D19 -0.80602 0.00000 0.00000 -0.00030 -0.00030 -0.80631 D20 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D21 -3.10252 0.00000 0.00000 -0.00016 -0.00016 -3.10268 D22 -1.19479 0.00000 0.00000 -0.00009 -0.00009 -1.19487 D23 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D24 -0.31526 0.00000 0.00000 -0.00030 -0.00030 -0.31556 D25 1.59247 0.00000 0.00000 -0.00023 -0.00023 1.59224 D26 -2.24424 0.00000 0.00000 -0.00022 -0.00022 -2.24446 D27 1.45445 0.00000 0.00000 -0.00015 -0.00015 1.45430 D28 -0.37065 0.00000 0.00000 -0.00019 -0.00019 -0.37084 D29 0.95918 0.00000 0.00000 0.00032 0.00032 0.95950 D30 -1.15881 0.00001 0.00000 0.00041 0.00041 -1.15839 D31 3.10414 0.00001 0.00000 0.00040 0.00040 3.10453 D32 -1.15881 0.00000 0.00000 0.00041 0.00041 -1.15839 D33 3.00639 0.00000 0.00000 0.00051 0.00051 3.00690 D34 0.98615 0.00000 0.00000 0.00049 0.00049 0.98664 D35 3.10409 0.00001 0.00000 0.00044 0.00044 3.10453 D36 0.98610 0.00001 0.00000 0.00054 0.00054 0.98664 D37 -1.03413 0.00001 0.00000 0.00052 0.00052 -1.03362 D38 0.80593 0.00001 0.00000 0.00038 0.00038 0.80631 D39 0.37072 0.00000 0.00000 0.00012 0.00012 0.37084 D40 -1.45451 0.00001 0.00000 0.00021 0.00021 -1.45430 D41 2.24447 0.00000 0.00000 -0.00001 -0.00001 2.24446 D42 -1.59259 0.00001 0.00000 0.00034 0.00034 -1.59224 D43 1.19473 0.00001 0.00000 0.00014 0.00014 1.19487 D44 2.87060 0.00000 0.00000 0.00043 0.00043 2.87103 D45 -0.62526 0.00000 0.00000 0.00023 0.00023 -0.62503 D46 0.31534 0.00000 0.00000 0.00023 0.00023 0.31556 D47 3.10265 0.00000 0.00000 0.00003 0.00003 3.10268 D48 -1.19458 -0.00001 0.00000 -0.00029 -0.00029 -1.19487 D49 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D50 -3.10258 0.00000 0.00000 -0.00010 -0.00010 -3.10268 D51 1.59274 -0.00001 0.00000 -0.00050 -0.00050 1.59224 D52 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87103 D53 -0.31525 0.00000 0.00000 -0.00031 -0.00031 -0.31556 D54 -0.38247 0.00000 0.00000 -0.00016 -0.00016 -0.38262 D55 1.53784 -0.00001 0.00000 -0.00026 -0.00026 1.53758 D56 -2.16164 0.00000 0.00000 -0.00035 -0.00035 -2.16199 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000867 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.078966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(3,10) 2.5457 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5458 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8792 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4376 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9995 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5797 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8498 -DE/DX = 0.0 ! ! A7 A(1,3,10) 69.5347 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1882 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1883 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8804 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0019 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8489 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.4346 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5696 -DE/DX = 0.0 ! ! A17 A(6,7,16) 73.0368 -DE/DX = 0.0 ! ! A18 A(1,9,10) 96.4377 -DE/DX = 0.0 ! ! A19 A(1,9,11) 100.5762 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.8549 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8147 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8813 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.9988 -DE/DX = 0.0 ! ! A24 A(3,10,9) 73.0305 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.189 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5119 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1869 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8522 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.4233 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5809 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.883 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.9995 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8192 -DE/DX = 0.0 ! ! A34 A(7,16,14) 69.537 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) 123.8712 -DE/DX = 0.0 ! ! D2 D(4,1,3,10) -88.1042 -DE/DX = 0.0 ! ! D3 D(9,1,3,10) 21.9173 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.4917 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8102 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0827 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7808 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.2344 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4638 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -172.2638 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.5145 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 66.3811 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.5111 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) 59.2381 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -177.8662 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) 66.3848 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) -177.866 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9703 -DE/DX = 0.0 ! ! D19 D(1,3,10,9) -46.1813 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 35.814 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -177.7614 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) -68.4563 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4879 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.0633 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) 91.2419 -DE/DX = 0.0 ! ! D26 D(4,6,7,16) -128.5855 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) 83.3341 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -21.2366 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 54.9568 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) -66.3948 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) 177.854 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) -66.3947 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.2537 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.5025 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) 177.8513 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.4996 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.2515 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 46.1764 -DE/DX = 0.0 ! ! D39 D(1,9,10,3) 21.2406 -DE/DX = 0.0 ! ! D40 D(11,9,10,3) -83.3375 -DE/DX = 0.0 ! ! D41 D(12,9,10,3) 128.5988 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -91.2485 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 68.4531 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 164.4734 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -35.825 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 18.0674 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.769 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -68.4446 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 35.8152 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -177.7648 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 91.2574 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -164.4828 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -18.0628 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -21.9137 -DE/DX = 0.0 ! ! D55 D(12,14,16,7) 88.1116 -DE/DX = 0.0 ! ! D56 D(15,14,16,7) -123.8527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RHF|3-21G|C6H10|SFL10|10-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.2559872459,-0.3758016952,1.5036367698|H,-1. 3717668886,0.6769278419,1.6835008278|H,-2.1677808591,-0.9373982682,1.6 08561818|C,-0.0496126823,-0.9833111654,1.8285927475|H,-0.0210487583,-2 .0571684812,1.8876194997|C,1.1501469093,-0.3031211993,1.6615060109|H,1 .1780124066,0.7539313012,1.8508466369|H,2.072560693,-0.8093742327,1.88 64585053|C,-1.1278694913,-0.2490460288,-0.5087694197|H,-1.1557387337,- 1.3061111908,-0.6980548533|H,-2.0503057922,0.2571118151,-0.7338959742| C,0.0718394999,0.431191728,-0.6760877185|H,0.0432064209,1.5050302737,- 0.7353962931|C,1.278303126,-0.1761348538,-0.3511035737|H,1.3942633841, 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POINCARE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:46:27 2014.