Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4532. 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\chairtsoptifreqfc1TSBerny.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2066 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.3461 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.2889 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 88.4522 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 84.9279 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.3886 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 82.7962 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 85.275 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 87.949 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 96.9531 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 80.4871 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 90.0053 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 96.0133 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 84.1942 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(3,10,9) 77.8896 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 96.7631 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 87.9742 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 85.0188 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 83.3962 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,10) 108.3637 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,10) -71.6363 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,10) 22.7616 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -87.9455 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 92.0545 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -174.7234 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -57.0988 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 63.9775 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -56.9811 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) 60.6435 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -178.2802 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) 64.129 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) -178.2464 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -57.1701 calculate D2E/DX2 analytically ! ! D19 D(1,3,10,9) -54.0781 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) -84.7299 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) 95.2701 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,16) -105.8787 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 74.1213 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -22.6499 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 54.829 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) -66.2756 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) 175.9342 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) -66.6311 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.2643 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 54.474 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) 175.952 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 54.8473 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -62.9429 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 52.6473 calculate D2E/DX2 analytically ! ! D39 D(1,9,10,3) 22.9796 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,3) -73.8033 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,3) 106.1967 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -93.5132 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 86.4868 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -91.7201 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 88.2799 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -22.5924 calculate D2E/DX2 analytically ! ! D55 D(12,14,16,7) 72.2998 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -107.7002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700974. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-02 8.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.18D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-09 5.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.86D-12 4.13D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 51 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. ********************************************************************** 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 APT charges: 1 1 C -0.845776 2 H 0.339342 3 H 0.486711 4 C -0.505606 5 H 0.460511 6 C -0.822950 7 H 0.351289 8 H 0.535608 9 C -0.821283 10 H 0.355891 11 H 0.533914 12 C -0.500953 13 H 0.458300 14 C -0.850009 15 H 0.341279 16 H 0.483734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019724 4 C -0.045095 6 C 0.063946 9 C 0.068522 12 C -0.042653 14 C -0.024996 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 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.176 -6.128 65.313 1.767 0.524 49.083 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013644754 -0.014027651 -0.025186052 2 1 -0.003138120 -0.003366643 0.015907436 3 1 -0.001331801 0.000329466 0.014359669 4 6 -0.014419729 0.002927839 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 0.014873663 -0.002528309 -0.073486967 13 1 -0.000469509 0.000032276 0.000660539 14 6 -0.013414960 0.011091076 0.025481459 15 1 0.002910624 0.003498936 -0.016283633 16 1 0.001300958 -0.000232560 -0.014594155 ------------------------------------------------------------------- Cartesian Forces: Max 0.073486967 RMS 0.020007909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021114659 RMS 0.007711466 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05658 0.00634 0.00727 0.01214 0.01280 Eigenvalues --- 0.01531 0.01598 0.01628 0.02067 0.02529 Eigenvalues --- 0.02910 0.02935 0.03040 0.04518 0.04770 Eigenvalues --- 0.05346 0.05363 0.06110 0.06272 0.06470 Eigenvalues --- 0.06828 0.06956 0.08316 0.10508 0.13920 Eigenvalues --- 0.14729 0.14967 0.16115 0.31170 0.34475 Eigenvalues --- 0.34884 0.35577 0.37379 0.38955 0.39006 Eigenvalues --- 0.39729 0.39770 0.40386 0.40388 0.42470 Eigenvalues --- 0.48515 0.53552 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D41 1 -0.46307 0.46075 0.19949 0.19881 0.17070 D26 D53 D6 R3 R16 1 0.17010 0.16381 0.16353 0.14371 -0.14369 RFO step: Lambda0=2.928219980D-08 Lambda=-4.39413965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.05572584 RMS(Int)= 0.00199425 Iteration 2 RMS(Cart)= 0.00156829 RMS(Int)= 0.00135893 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00135893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00345 0.00000 -0.00556 -0.00556 2.02398 R2 2.02621 -0.00571 0.00000 -0.00615 -0.00575 2.02046 R3 2.62398 -0.02111 0.00000 -0.02767 -0.02773 2.59625 R4 4.16981 0.01692 0.00000 -0.00014 0.00099 4.17081 R5 4.43343 0.01265 0.00000 0.11700 0.11596 4.54939 R6 2.03267 0.00007 0.00000 -0.00051 -0.00051 2.03216 R7 2.62398 -0.01280 0.00000 -0.01697 -0.01697 2.60701 R8 2.02953 -0.00157 0.00000 -0.00636 -0.00660 2.02293 R9 2.02621 -0.00028 0.00000 0.00098 0.00098 2.02720 R10 4.15740 0.01687 0.00000 0.00058 0.00165 4.15904 R11 4.32543 0.01376 0.00000 0.13105 0.12996 4.45539 R12 2.02953 -0.00157 0.00000 -0.00577 -0.00603 2.02350 R13 2.02621 -0.00028 0.00000 0.00084 0.00084 2.02705 R14 2.62398 -0.01371 0.00000 -0.01857 -0.01858 2.60540 R15 2.03267 0.00005 0.00000 -0.00050 -0.00050 2.03217 R16 2.62398 -0.02089 0.00000 -0.02660 -0.02654 2.59744 R17 2.02953 -0.00331 0.00000 -0.00556 -0.00556 2.02398 R18 2.02621 -0.00572 0.00000 -0.00615 -0.00582 2.02039 A1 2.05005 0.00065 0.00000 0.00308 -0.00054 2.04950 A2 2.11396 0.00245 0.00000 0.00334 0.00092 2.11488 A3 1.54378 -0.00002 0.00000 0.02830 0.02803 1.57181 A4 2.11917 -0.00310 0.00000 -0.00642 -0.00870 2.11048 A5 1.48227 0.00778 0.00000 0.07937 0.07955 1.56183 A6 1.68230 -0.00106 0.00000 0.01219 0.01331 1.69561 A7 1.44507 -0.00481 0.00000 -0.06943 -0.06859 1.37647 A8 2.05682 0.00295 0.00000 0.01764 0.01712 2.07395 A9 2.16954 -0.00526 0.00000 -0.02082 -0.02495 2.14459 A10 2.05682 0.00231 0.00000 0.00318 0.00285 2.05967 A11 2.11396 0.00434 0.00000 0.02089 0.01713 2.13109 A12 2.11917 -0.00316 0.00000 -0.01239 -0.01573 2.10345 A13 1.48833 0.01641 0.00000 0.11344 0.11420 1.60253 A14 2.05005 -0.00118 0.00000 -0.00850 -0.00975 2.04029 A15 1.53500 -0.00657 0.00000 -0.00443 -0.00518 1.52982 A16 1.69215 -0.00073 0.00000 0.00985 0.00970 1.70186 A17 1.40476 0.00751 0.00000 0.01234 0.01241 1.41718 A18 1.57089 -0.00777 0.00000 -0.01496 -0.01555 1.55534 A19 1.67575 -0.00007 0.00000 0.01520 0.01484 1.69058 A20 1.46947 0.01696 0.00000 0.11754 0.11856 1.58803 A21 2.05005 -0.00097 0.00000 -0.00749 -0.00868 2.04137 A22 2.11396 0.00339 0.00000 0.01640 0.01315 2.12712 A23 2.11917 -0.00241 0.00000 -0.00892 -0.01278 2.10640 A24 1.35943 0.00848 0.00000 0.02212 0.02205 1.38148 A25 2.05682 0.00210 0.00000 0.00412 0.00369 2.06051 A26 2.16954 -0.00500 0.00000 -0.02228 -0.02644 2.14310 A27 2.05682 0.00290 0.00000 0.01816 0.01758 2.07440 A28 1.68884 -0.00120 0.00000 0.01249 0.01367 1.70251 A29 1.53544 0.00060 0.00000 0.03276 0.03236 1.56780 A30 1.48386 0.00718 0.00000 0.07499 0.07532 1.55918 A31 2.11396 0.00270 0.00000 0.00496 0.00250 2.11646 A32 2.11917 -0.00349 0.00000 -0.00903 -0.01124 2.10793 A33 2.05005 0.00079 0.00000 0.00406 0.00036 2.05041 A34 1.45554 -0.00426 0.00000 -0.06592 -0.06524 1.39030 D1 1.89130 0.00211 0.00000 0.06479 0.06546 1.95677 D2 -1.25029 -0.00550 0.00000 -0.07147 -0.07123 -1.32152 D3 0.39727 -0.00189 0.00000 -0.00882 -0.00778 0.38948 D4 3.14159 -0.00693 0.00000 -0.07832 -0.07806 3.06353 D5 0.00000 -0.01890 0.00000 -0.18778 -0.18735 -0.18735 D6 0.00000 0.00096 0.00000 0.06291 0.06378 0.06378 D7 -3.14159 -0.01101 0.00000 -0.04654 -0.04551 3.09608 D8 -1.53494 -0.00727 0.00000 -0.03719 -0.03674 -1.57168 D9 1.60665 -0.01924 0.00000 -0.14664 -0.14603 1.46063 D10 -3.04950 0.00223 0.00000 0.00715 0.00687 -3.04262 D11 -0.99656 0.00032 0.00000 -0.00133 -0.00304 -0.99961 D12 1.11662 -0.00106 0.00000 -0.00390 -0.00303 1.11359 D13 -0.99451 0.00229 0.00000 0.00089 0.00140 -0.99311 D14 1.05843 0.00038 0.00000 -0.00760 -0.00852 1.04991 D15 -3.11158 -0.00100 0.00000 -0.01016 -0.00850 -3.12008 D16 1.11926 -0.00020 0.00000 0.00011 0.00152 1.12078 D17 -3.11099 -0.00211 0.00000 -0.00837 -0.00840 -3.11939 D18 -0.99781 -0.00349 0.00000 -0.01094 -0.00839 -1.00619 D19 -0.94384 0.00111 0.00000 0.02198 0.02176 -0.92208 D20 0.00000 0.01129 0.00000 0.15186 0.15227 0.15227 D21 3.14159 0.00039 0.00000 0.00972 0.00943 -3.13216 D22 -1.47882 0.00955 0.00000 0.09032 0.08877 -1.39004 D23 -3.14159 -0.00068 0.00000 0.04240 0.04383 -3.09776 D24 0.00000 -0.01159 0.00000 -0.09974 -0.09901 -0.09901 D25 1.66278 -0.00242 0.00000 -0.01914 -0.01967 1.64311 D26 -1.84793 -0.01130 0.00000 -0.11650 -0.11754 -1.96547 D27 1.29366 -0.00082 0.00000 0.02020 0.02042 1.31408 D28 -0.39531 0.00345 0.00000 0.01161 0.01240 -0.38291 D29 0.95695 0.00421 0.00000 0.01555 0.01353 0.97048 D30 -1.15673 0.00145 0.00000 0.00634 0.00590 -1.15083 D31 3.07063 0.00135 0.00000 0.01253 0.01124 3.08187 D32 -1.16293 0.00057 0.00000 0.00448 0.00301 -1.15992 D33 3.00658 -0.00218 0.00000 -0.00474 -0.00463 3.00195 D34 0.95075 -0.00229 0.00000 0.00145 0.00072 0.95147 D35 3.07094 0.00256 0.00000 0.01334 0.01327 3.08421 D36 0.95727 -0.00019 0.00000 0.00413 0.00563 0.96290 D37 -1.09856 -0.00030 0.00000 0.01031 0.01098 -1.08758 D38 0.91887 -0.00149 0.00000 -0.02252 -0.02235 0.89652 D39 0.40107 -0.00351 0.00000 -0.01175 -0.01257 0.38850 D40 -1.28811 0.00070 0.00000 -0.02061 -0.02075 -1.30886 D41 1.85348 0.01137 0.00000 0.11553 0.11650 1.96998 D42 -1.63211 0.00148 0.00000 0.01391 0.01446 -1.61765 D43 1.50948 -0.01069 0.00000 -0.09760 -0.09601 1.41346 D44 3.14159 0.00072 0.00000 -0.03804 -0.03937 3.10222 D45 0.00000 -0.01145 0.00000 -0.14956 -0.14985 -0.14985 D46 0.00000 0.01182 0.00000 0.10352 0.10291 0.10291 D47 -3.14159 -0.00035 0.00000 -0.00799 -0.00756 3.13403 D48 -1.60082 0.01876 0.00000 0.14641 0.14587 -1.45495 D49 0.00000 0.01910 0.00000 0.19321 0.19282 0.19282 D50 3.14159 0.01139 0.00000 0.05153 0.05054 -3.09106 D51 1.54077 0.00659 0.00000 0.03490 0.03455 1.57533 D52 -3.14159 0.00693 0.00000 0.08169 0.08151 -3.06008 D53 0.00000 -0.00078 0.00000 -0.05998 -0.06078 -0.06078 D54 -0.39431 0.00222 0.00000 0.01037 0.00937 -0.38494 D55 1.26187 0.00528 0.00000 0.07075 0.07046 1.33233 D56 -1.87972 -0.00216 0.00000 -0.06594 -0.06659 -1.94632 Item Value Threshold Converged? Maximum Force 0.021115 0.000450 NO RMS Force 0.007711 0.000300 NO Maximum Displacement 0.188955 0.001800 NO RMS Displacement 0.055644 0.001200 NO Predicted change in Energy=-2.975258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222608 -0.341654 1.572304 2 1 0 -1.300986 0.726077 1.602994 3 1 0 -2.132338 -0.900965 1.520264 4 6 0 -0.016123 -0.971826 1.758876 5 1 0 0.007812 -2.046394 1.792960 6 6 0 1.186383 -0.295994 1.779882 7 1 0 1.237982 0.773216 1.788374 8 1 0 2.107625 -0.827497 1.919892 9 6 0 -1.160137 -0.275931 -0.632928 10 1 0 -1.188132 -1.346233 -0.649058 11 1 0 -2.091791 0.237108 -0.772324 12 6 0 0.029135 0.420886 -0.602247 13 1 0 -0.013334 1.495190 -0.624636 14 6 0 1.245942 -0.191142 -0.417683 15 1 0 1.344719 -1.256672 -0.462633 16 1 0 2.144083 0.385300 -0.353403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071043 0.000000 3 H 1.069180 1.829004 0.000000 4 C 1.373875 2.134958 2.130803 0.000000 5 H 2.113945 3.071747 2.442665 1.075374 0.000000 6 C 2.418349 2.694981 3.383386 1.379569 2.110236 7 H 2.710005 2.546164 3.772775 2.149145 3.076287 8 H 3.383388 3.759341 4.259388 2.134728 2.431262 9 C 2.207096 2.454222 2.443784 2.741125 3.222356 10 H 2.438200 3.062506 2.407436 2.704058 2.807839 11 H 2.566657 2.550804 2.559847 3.489541 4.025344 12 C 2.622404 2.593347 3.305195 2.741641 3.438741 13 H 3.108518 2.685502 3.851278 3.430351 4.288127 14 C 3.174342 3.378057 3.958822 2.634329 3.140361 15 H 3.401381 3.898444 4.018499 2.620712 2.738371 16 H 3.946064 3.976445 4.842818 3.312100 3.883768 6 7 8 9 10 6 C 0.000000 7 H 1.070488 0.000000 8 H 1.072746 1.826433 0.000000 9 C 3.365740 3.565724 4.183226 0.000000 10 H 3.555429 4.039699 4.210772 1.070790 0.000000 11 H 4.188601 4.234616 5.100638 1.072669 1.827228 12 C 2.743661 2.701947 3.498538 1.378717 2.146308 13 H 3.229453 2.812411 4.045734 2.109999 3.074807 14 C 2.200871 2.407642 2.571323 2.417175 2.704161 15 H 2.444759 3.032964 2.538236 2.695395 2.541281 16 H 2.435622 2.357691 2.576834 3.381305 3.766865 11 12 13 14 15 11 H 0.000000 12 C 2.135656 0.000000 13 H 2.434043 1.075377 0.000000 14 C 3.383730 1.374504 2.114786 0.000000 15 H 3.759905 2.136458 3.072995 1.071043 0.000000 16 H 4.259117 2.129834 2.441285 1.069146 1.829477 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 -0.253136 -1.539560 -0.287976 2 1 0 -0.006875 -1.423382 -1.323829 3 1 0 0.112700 -2.411879 0.210391 4 6 0 -1.138131 -0.691144 0.332109 5 1 0 -1.414003 -0.885491 1.353165 6 6 0 -1.595252 0.471875 -0.252389 7 1 0 -1.393412 0.711606 -1.275979 8 1 0 -2.279964 1.111471 0.269981 9 6 0 1.593324 -0.468721 0.273415 10 1 0 1.386166 -0.684625 1.301550 11 1 0 2.278560 -1.121093 -0.232038 12 6 0 1.139093 0.682268 -0.334665 13 1 0 1.414083 0.855104 -1.359820 14 6 0 0.254727 1.543957 0.269197 15 1 0 0.011027 1.452443 1.308123 16 1 0 -0.112034 2.403794 -0.249687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878089 3.8754585 2.4454272 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 230.7982925968 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= 1.01D-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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987835 -0.004436 0.008448 0.155210 Ang= -17.89 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=4724601. 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) = -231.596011190 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 0.001539980 -0.006269356 -0.026474959 2 1 -0.002319718 -0.001159655 0.010531875 3 1 -0.003840702 0.000266717 0.010452836 4 6 -0.002425653 0.003403004 0.040983646 5 1 -0.000413417 -0.000030435 -0.000397174 6 6 -0.007235075 -0.007445924 -0.031669634 7 1 -0.001913369 -0.000091012 0.013294927 8 1 0.000342583 0.001289056 0.003767322 9 6 0.006881349 0.008373027 0.031334536 10 1 0.001503455 0.000269124 -0.011851071 11 1 -0.000197221 -0.001153549 -0.004065424 12 6 0.002929751 -0.003384858 -0.041369098 13 1 0.000416324 0.000012723 0.000322369 14 6 -0.001497632 0.004908500 0.026795847 15 1 0.002172192 0.001313714 -0.010859854 16 1 0.004057156 -0.000301075 -0.010796144 ------------------------------------------------------------------- Cartesian Forces: Max 0.041369098 RMS 0.012895806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010953224 RMS 0.003446847 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 --- -0.05649 0.00726 0.00927 0.01219 0.01410 Eigenvalues --- 0.01535 0.01610 0.01636 0.02062 0.02508 Eigenvalues --- 0.02904 0.02928 0.03034 0.04490 0.04760 Eigenvalues --- 0.05328 0.05343 0.06082 0.06222 0.06440 Eigenvalues --- 0.06790 0.06909 0.08298 0.09753 0.13811 Eigenvalues --- 0.14633 0.14856 0.15997 0.31136 0.34431 Eigenvalues --- 0.34847 0.35554 0.37353 0.38947 0.39005 Eigenvalues --- 0.39728 0.39768 0.40385 0.40387 0.42395 Eigenvalues --- 0.48517 0.53598 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D26 1 0.46692 -0.46471 -0.19674 -0.19595 -0.17035 D41 D53 D6 R14 R3 1 -0.16975 -0.16098 -0.16029 -0.14079 -0.14059 RFO step: Lambda0=3.238302040D-07 Lambda=-2.19435782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.03534893 RMS(Int)= 0.00175891 Iteration 2 RMS(Cart)= 0.00130012 RMS(Int)= 0.00136950 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00136950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02398 -0.00068 0.00000 -0.00014 -0.00014 2.02383 R2 2.02046 -0.00072 0.00000 0.00240 0.00304 2.02350 R3 2.59625 -0.00168 0.00000 0.00578 0.00579 2.60204 R4 4.17081 0.00429 0.00000 -0.08212 -0.08195 4.08886 R5 4.54939 0.00711 0.00000 0.11378 0.11349 4.66289 R6 2.03216 0.00001 0.00000 -0.00039 -0.00039 2.03177 R7 2.60701 -0.00158 0.00000 0.00047 0.00043 2.60744 R8 2.02293 -0.00021 0.00000 -0.00228 -0.00261 2.02032 R9 2.02720 0.00015 0.00000 0.00095 0.00095 2.02815 R10 4.15904 0.00418 0.00000 -0.07843 -0.07823 4.08082 R11 4.45539 0.00787 0.00000 0.13294 0.13267 4.58806 R12 2.02350 -0.00027 0.00000 -0.00220 -0.00257 2.02093 R13 2.02705 0.00015 0.00000 0.00091 0.00091 2.02796 R14 2.60540 -0.00184 0.00000 0.00113 0.00117 2.60657 R15 2.03217 -0.00001 0.00000 -0.00040 -0.00040 2.03177 R16 2.59744 -0.00160 0.00000 0.00524 0.00523 2.60267 R17 2.02398 -0.00065 0.00000 -0.00020 -0.00020 2.02378 R18 2.02039 -0.00073 0.00000 0.00228 0.00286 2.02326 A1 2.04950 -0.00024 0.00000 -0.00703 -0.01152 2.03798 A2 2.11488 0.00020 0.00000 -0.00708 -0.01020 2.10468 A3 1.57181 0.00100 0.00000 0.03730 0.03727 1.60908 A4 2.11048 -0.00073 0.00000 -0.00475 -0.00791 2.10257 A5 1.56183 0.00429 0.00000 0.07739 0.07761 1.63944 A6 1.69561 0.00035 0.00000 0.02218 0.02272 1.71832 A7 1.37647 -0.00331 0.00000 -0.07174 -0.07077 1.30570 A8 2.07395 0.00030 0.00000 0.00293 0.00287 2.07681 A9 2.14459 -0.00145 0.00000 -0.01484 -0.01833 2.12625 A10 2.05967 0.00057 0.00000 0.00343 0.00331 2.06299 A11 2.13109 0.00073 0.00000 -0.00671 -0.01168 2.11941 A12 2.10345 -0.00066 0.00000 -0.00395 -0.00680 2.09665 A13 1.60253 0.00760 0.00000 0.08278 0.08356 1.68609 A14 2.04029 -0.00096 0.00000 -0.00726 -0.00913 2.03116 A15 1.52982 -0.00156 0.00000 0.02929 0.02971 1.55953 A16 1.70186 0.00019 0.00000 0.01466 0.01402 1.71587 A17 1.41718 0.00200 0.00000 -0.02687 -0.02749 1.38969 A18 1.55534 -0.00218 0.00000 0.02053 0.02090 1.57624 A19 1.69058 0.00054 0.00000 0.01932 0.01864 1.70922 A20 1.58803 0.00785 0.00000 0.08654 0.08738 1.67541 A21 2.04137 -0.00088 0.00000 -0.00693 -0.00875 2.03263 A22 2.12712 0.00039 0.00000 -0.00733 -0.01187 2.11524 A23 2.10640 -0.00040 0.00000 -0.00353 -0.00679 2.09960 A24 1.38148 0.00257 0.00000 -0.01724 -0.01795 1.36353 A25 2.06051 0.00048 0.00000 0.00322 0.00307 2.06358 A26 2.14310 -0.00131 0.00000 -0.01502 -0.01852 2.12459 A27 2.07440 0.00023 0.00000 0.00305 0.00292 2.07732 A28 1.70251 0.00031 0.00000 0.02200 0.02250 1.72501 A29 1.56780 0.00124 0.00000 0.03987 0.03993 1.60773 A30 1.55918 0.00408 0.00000 0.07482 0.07501 1.63419 A31 2.11646 0.00033 0.00000 -0.00675 -0.00997 2.10649 A32 2.10793 -0.00092 0.00000 -0.00548 -0.00846 2.09947 A33 2.05041 -0.00018 0.00000 -0.00667 -0.01121 2.03920 A34 1.39030 -0.00314 0.00000 -0.07053 -0.06959 1.32071 D1 1.95677 0.00275 0.00000 0.08049 0.08025 2.03701 D2 -1.32152 -0.00355 0.00000 -0.07405 -0.07379 -1.39530 D3 0.38948 -0.00060 0.00000 -0.00178 -0.00099 0.38849 D4 3.06353 -0.00435 0.00000 -0.07714 -0.07695 2.98658 D5 -0.18735 -0.01073 0.00000 -0.16957 -0.16912 -0.35647 D6 0.06378 0.00223 0.00000 0.08320 0.08308 0.14685 D7 3.09608 -0.00416 0.00000 -0.00923 -0.00909 3.08699 D8 -1.57168 -0.00291 0.00000 -0.02062 -0.02094 -1.59262 D9 1.46063 -0.00930 0.00000 -0.11305 -0.11310 1.34752 D10 -3.04262 0.00087 0.00000 -0.00357 -0.00359 -3.04621 D11 -0.99961 -0.00027 0.00000 -0.00710 -0.00831 -1.00792 D12 1.11359 0.00056 0.00000 0.00419 0.00412 1.11771 D13 -0.99311 0.00060 0.00000 -0.01123 -0.01061 -1.00372 D14 1.04991 -0.00054 0.00000 -0.01475 -0.01533 1.03458 D15 -3.12008 0.00029 0.00000 -0.00347 -0.00289 -3.12297 D16 1.12078 0.00049 0.00000 -0.00366 -0.00209 1.11869 D17 -3.11939 -0.00065 0.00000 -0.00718 -0.00681 -3.12620 D18 -1.00619 0.00018 0.00000 0.00410 0.00563 -1.00057 D19 -0.92208 0.00100 0.00000 0.02499 0.02531 -0.89677 D20 0.15227 0.00796 0.00000 0.16393 0.16329 0.31556 D21 -3.13216 0.00030 0.00000 0.01100 0.01091 -3.12126 D22 -1.39004 0.00503 0.00000 0.07757 0.07729 -1.31275 D23 -3.09776 0.00161 0.00000 0.07220 0.07181 -3.02595 D24 -0.09901 -0.00605 0.00000 -0.08074 -0.08057 -0.17958 D25 1.64311 -0.00132 0.00000 -0.01417 -0.01419 1.62892 D26 -1.96547 -0.00686 0.00000 -0.11146 -0.11079 -2.07625 D27 1.31408 0.00052 0.00000 0.03599 0.03598 1.35006 D28 -0.38291 0.00111 0.00000 0.00489 0.00575 -0.37716 D29 0.97048 0.00027 0.00000 0.00051 -0.00078 0.96970 D30 -1.15083 -0.00027 0.00000 -0.00049 -0.00023 -1.15107 D31 3.08187 -0.00004 0.00000 0.00747 0.00706 3.08893 D32 -1.15992 -0.00022 0.00000 0.00924 0.00761 -1.15231 D33 3.00195 -0.00077 0.00000 0.00823 0.00816 3.01011 D34 0.95147 -0.00053 0.00000 0.01620 0.01545 0.96692 D35 3.08421 0.00094 0.00000 0.01255 0.01204 3.09626 D36 0.96290 0.00039 0.00000 0.01154 0.01259 0.97549 D37 -1.08758 0.00063 0.00000 0.01950 0.01988 -1.06771 D38 0.89652 -0.00112 0.00000 -0.02258 -0.02297 0.87355 D39 0.38850 -0.00113 0.00000 -0.00512 -0.00609 0.38241 D40 -1.30886 -0.00058 0.00000 -0.03695 -0.03702 -1.34588 D41 1.96998 0.00676 0.00000 0.10962 0.10893 2.07891 D42 -1.61765 0.00089 0.00000 0.01010 0.01008 -1.60758 D43 1.41346 -0.00557 0.00000 -0.08277 -0.08252 1.33094 D44 3.10222 -0.00143 0.00000 -0.06778 -0.06745 3.03478 D45 -0.14985 -0.00789 0.00000 -0.16066 -0.16005 -0.30989 D46 0.10291 0.00621 0.00000 0.08445 0.08422 0.18713 D47 3.13403 -0.00025 0.00000 -0.00843 -0.00838 3.12565 D48 -1.45495 0.00923 0.00000 0.11454 0.11449 -1.34046 D49 0.19282 0.01095 0.00000 0.17414 0.17366 0.36648 D50 -3.09106 0.00440 0.00000 0.01414 0.01398 -3.07707 D51 1.57533 0.00273 0.00000 0.02096 0.02118 1.59650 D52 -3.06008 0.00446 0.00000 0.08056 0.08035 -2.97974 D53 -0.06078 -0.00210 0.00000 -0.07944 -0.07933 -0.14011 D54 -0.38494 0.00070 0.00000 0.00217 0.00153 -0.38340 D55 1.33233 0.00345 0.00000 0.07232 0.07209 1.40443 D56 -1.94632 -0.00282 0.00000 -0.08181 -0.08153 -2.02785 Item Value Threshold Converged? Maximum Force 0.010953 0.000450 NO RMS Force 0.003447 0.000300 NO Maximum Displacement 0.121389 0.001800 NO RMS Displacement 0.035320 0.001200 NO Predicted change in Energy=-1.437178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241807 -0.357740 1.566880 2 1 0 -1.326054 0.706572 1.651206 3 1 0 -2.155762 -0.915647 1.570528 4 6 0 -0.039241 -0.986189 1.801087 5 1 0 -0.013479 -2.059858 1.851650 6 6 0 1.160466 -0.307319 1.740388 7 1 0 1.200642 0.759689 1.793986 8 1 0 2.083418 -0.828317 1.909451 9 6 0 -1.135255 -0.261580 -0.592085 10 1 0 -1.154591 -1.329451 -0.646441 11 1 0 -2.066699 0.242915 -0.763990 12 6 0 0.053935 0.435132 -0.646719 13 1 0 0.013002 1.508689 -0.688872 14 6 0 1.264451 -0.178697 -0.412744 15 1 0 1.367108 -1.240177 -0.510855 16 1 0 2.168098 0.395446 -0.402836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070966 0.000000 3 H 1.070788 1.823874 0.000000 4 C 1.376940 2.131617 2.130210 0.000000 5 H 2.118274 3.068577 2.444918 1.075168 0.000000 6 C 2.409059 2.686766 3.375838 1.379799 2.112326 7 H 2.695511 2.531284 3.757942 2.141366 3.070384 8 H 3.375784 3.747943 4.253603 2.131278 2.432491 9 C 2.163730 2.450729 2.479139 2.730123 3.234814 10 H 2.418805 3.074731 2.467495 2.711499 2.841846 11 H 2.544443 2.568405 2.607714 3.492979 4.044756 12 C 2.684699 2.694161 3.409332 2.832064 3.531482 13 H 3.185361 2.812904 3.960534 3.525201 4.380580 14 C 3.198796 3.428456 4.021731 2.693085 3.209260 15 H 3.449944 3.964525 4.104642 2.717978 2.856454 16 H 4.009304 4.065094 4.930405 3.411530 3.983780 6 7 8 9 10 6 C 0.000000 7 H 1.069108 0.000000 8 H 1.073248 1.820546 0.000000 9 C 3.273050 3.491810 4.115668 0.000000 10 H 3.478677 3.983380 4.155529 1.069428 0.000000 11 H 4.121803 4.181604 5.051564 1.073152 1.821564 12 C 2.733847 2.716121 3.499873 1.379335 2.138758 13 H 3.242817 2.852380 4.061958 2.112278 3.069221 14 C 2.159476 2.398812 2.546626 2.407825 2.688980 15 H 2.445612 3.056054 2.557462 2.688135 2.526919 16 H 2.470346 2.427895 2.617525 3.373372 3.751650 11 12 13 14 15 11 H 0.000000 12 C 2.132554 0.000000 13 H 2.435772 1.075164 0.000000 14 C 3.376047 1.377273 2.118878 0.000000 15 H 3.748956 2.132966 3.069456 1.070936 0.000000 16 H 4.252905 2.128554 2.442451 1.070662 1.824422 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 -0.724379 -1.397687 -0.280351 2 1 0 -0.487143 -1.384240 -1.324624 3 1 0 -0.716917 -2.352827 0.203629 4 6 0 -1.344569 -0.320030 0.311245 5 1 0 -1.700617 -0.413627 1.321421 6 6 0 -1.316864 0.937256 -0.256480 7 1 0 -1.072911 1.078060 -1.287815 8 1 0 -1.793731 1.762079 0.237611 9 6 0 1.315236 -0.934536 0.273898 10 1 0 1.067905 -1.054854 1.307353 11 1 0 1.791678 -1.768938 -0.204049 12 6 0 1.344220 0.313287 -0.313181 13 1 0 1.695122 0.390625 -1.326524 14 6 0 0.726917 1.400292 0.264952 15 1 0 0.500059 1.407432 1.311560 16 1 0 0.713190 2.344801 -0.239063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755481 3.8738342 2.4287951 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 230.4900215140 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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986960 0.000115 0.007391 0.160797 Ang= 18.53 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=4724589. 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) = -231.610256536 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000670610 -0.003957532 -0.019224133 2 1 -0.001710381 -0.000533705 0.006248181 3 1 -0.002746929 0.000617132 0.006590603 4 6 -0.000418794 0.004322027 0.021325824 5 1 -0.000591414 -0.000110000 -0.000292449 6 6 -0.002331278 -0.005682091 -0.021470050 7 1 -0.000997487 0.001033010 0.009794002 8 1 0.000666640 0.001318736 0.002475172 9 6 0.002231678 0.006335105 0.021172409 10 1 0.000598063 -0.000897468 -0.008892110 11 1 -0.000568493 -0.001231686 -0.002616176 12 6 0.000486074 -0.004447261 -0.021361627 13 1 0.000588505 0.000104323 0.000222026 14 6 -0.000553991 0.003242691 0.019411137 15 1 0.001594324 0.000618816 -0.006371395 16 1 0.003082873 -0.000732097 -0.007011415 ------------------------------------------------------------------- Cartesian Forces: Max 0.021470050 RMS 0.008046401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005715224 RMS 0.001794729 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.05622 0.00725 0.01068 0.01219 0.01449 Eigenvalues --- 0.01520 0.01595 0.01625 0.02048 0.02485 Eigenvalues --- 0.02887 0.02910 0.03016 0.04455 0.04730 Eigenvalues --- 0.05272 0.05290 0.05999 0.06129 0.06361 Eigenvalues --- 0.06663 0.06795 0.08252 0.09619 0.13760 Eigenvalues --- 0.14384 0.14604 0.15742 0.31059 0.34332 Eigenvalues --- 0.34797 0.35507 0.37236 0.38923 0.39004 Eigenvalues --- 0.39726 0.39766 0.40385 0.40385 0.42253 Eigenvalues --- 0.48504 0.53630 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D26 1 0.47101 -0.47016 -0.19357 -0.19284 -0.16725 D41 D53 D6 R14 R7 1 -0.16547 -0.15777 -0.15621 -0.14348 0.14245 RFO step: Lambda0=7.622108564D-07 Lambda=-1.10788835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.02417993 RMS(Int)= 0.00155061 Iteration 2 RMS(Cart)= 0.00109768 RMS(Int)= 0.00121578 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00121578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02383 0.00010 0.00000 0.00204 0.00204 2.02587 R2 2.02350 0.00032 0.00000 0.00437 0.00470 2.02819 R3 2.60204 0.00071 0.00000 0.00924 0.00925 2.61130 R4 4.08886 -0.00048 0.00000 -0.10931 -0.10963 3.97923 R5 4.66289 0.00387 0.00000 0.10422 0.10434 4.76723 R6 2.03177 0.00008 0.00000 0.00040 0.00040 2.03217 R7 2.60744 0.00059 0.00000 0.00372 0.00370 2.61114 R8 2.02032 0.00075 0.00000 0.00282 0.00280 2.02312 R9 2.02815 0.00032 0.00000 0.00143 0.00143 2.02958 R10 4.08082 -0.00055 0.00000 -0.10143 -0.10169 3.97913 R11 4.58806 0.00444 0.00000 0.12978 0.12992 4.71798 R12 2.02093 0.00069 0.00000 0.00254 0.00247 2.02340 R13 2.02796 0.00033 0.00000 0.00147 0.00147 2.02943 R14 2.60657 0.00035 0.00000 0.00468 0.00470 2.61127 R15 2.03177 0.00007 0.00000 0.00045 0.00045 2.03222 R16 2.60267 0.00091 0.00000 0.00834 0.00832 2.61099 R17 2.02378 0.00012 0.00000 0.00204 0.00204 2.02582 R18 2.02326 0.00036 0.00000 0.00433 0.00461 2.02787 A1 2.03798 -0.00063 0.00000 -0.01862 -0.02219 2.01579 A2 2.10468 -0.00044 0.00000 -0.01044 -0.01326 2.09142 A3 1.60908 0.00105 0.00000 0.03831 0.03863 1.64771 A4 2.10257 -0.00003 0.00000 -0.00780 -0.01038 2.09219 A5 1.63944 0.00212 0.00000 0.06374 0.06392 1.70335 A6 1.71832 0.00056 0.00000 0.02375 0.02398 1.74230 A7 1.30570 -0.00166 0.00000 -0.05560 -0.05518 1.25052 A8 2.07681 -0.00067 0.00000 -0.00683 -0.00670 2.07011 A9 2.12625 -0.00007 0.00000 -0.00941 -0.01201 2.11424 A10 2.06299 0.00019 0.00000 0.00286 0.00263 2.06561 A11 2.11941 -0.00051 0.00000 -0.02161 -0.02622 2.09320 A12 2.09665 0.00026 0.00000 -0.00032 -0.00284 2.09380 A13 1.68609 0.00307 0.00000 0.05855 0.05906 1.74515 A14 2.03116 -0.00092 0.00000 -0.01483 -0.01721 2.01395 A15 1.55953 0.00053 0.00000 0.05160 0.05252 1.61205 A16 1.71587 0.00036 0.00000 0.01624 0.01588 1.73175 A17 1.38969 -0.00044 0.00000 -0.04898 -0.04957 1.34012 A18 1.57624 0.00020 0.00000 0.04489 0.04573 1.62197 A19 1.70922 0.00055 0.00000 0.02013 0.01976 1.72898 A20 1.67541 0.00320 0.00000 0.06249 0.06296 1.73837 A21 2.03263 -0.00091 0.00000 -0.01512 -0.01751 2.01511 A22 2.11524 -0.00061 0.00000 -0.02092 -0.02532 2.08993 A23 2.09960 0.00035 0.00000 -0.00086 -0.00370 2.09590 A24 1.36353 -0.00011 0.00000 -0.04025 -0.04094 1.32259 A25 2.06358 0.00012 0.00000 0.00218 0.00199 2.06557 A26 2.12459 0.00005 0.00000 -0.00839 -0.01097 2.11361 A27 2.07732 -0.00073 0.00000 -0.00726 -0.00715 2.07017 A28 1.72501 0.00050 0.00000 0.02120 0.02136 1.74637 A29 1.60773 0.00114 0.00000 0.03876 0.03917 1.64690 A30 1.63419 0.00208 0.00000 0.06336 0.06347 1.69767 A31 2.10649 -0.00039 0.00000 -0.00995 -0.01270 2.09379 A32 2.09947 -0.00009 0.00000 -0.00727 -0.00961 2.08987 A33 2.03920 -0.00061 0.00000 -0.01894 -0.02246 2.01673 A34 1.32071 -0.00165 0.00000 -0.05726 -0.05682 1.26388 D1 2.03701 0.00214 0.00000 0.07267 0.07140 2.10842 D2 -1.39530 -0.00202 0.00000 -0.06674 -0.06665 -1.46195 D3 0.38849 -0.00006 0.00000 -0.00102 -0.00090 0.38759 D4 2.98658 -0.00247 0.00000 -0.06597 -0.06600 2.92058 D5 -0.35647 -0.00565 0.00000 -0.14341 -0.14313 -0.49960 D6 0.14685 0.00187 0.00000 0.08012 0.07949 0.22635 D7 3.08699 -0.00131 0.00000 0.00268 0.00236 3.08936 D8 -1.59262 -0.00098 0.00000 -0.00836 -0.00884 -1.60146 D9 1.34752 -0.00417 0.00000 -0.08580 -0.08597 1.26155 D10 -3.04621 0.00052 0.00000 0.00414 0.00429 -3.04193 D11 -1.00792 -0.00033 0.00000 -0.00251 -0.00313 -1.01105 D12 1.11771 0.00088 0.00000 0.01514 0.01466 1.13237 D13 -1.00372 0.00016 0.00000 -0.00591 -0.00532 -1.00903 D14 1.03458 -0.00069 0.00000 -0.01255 -0.01274 1.02184 D15 -3.12297 0.00052 0.00000 0.00510 0.00505 -3.11792 D16 1.11869 0.00068 0.00000 0.00400 0.00531 1.12400 D17 -3.12620 -0.00016 0.00000 -0.00264 -0.00212 -3.12831 D18 -1.00057 0.00105 0.00000 0.01501 0.01567 -0.98489 D19 -0.89677 0.00090 0.00000 0.03304 0.03335 -0.86342 D20 0.31556 0.00503 0.00000 0.15675 0.15570 0.47126 D21 -3.12126 0.00016 0.00000 0.00704 0.00702 -3.11423 D22 -1.31275 0.00258 0.00000 0.06281 0.06291 -1.24984 D23 -3.02595 0.00177 0.00000 0.07884 0.07773 -2.94822 D24 -0.17958 -0.00310 0.00000 -0.07087 -0.07094 -0.25053 D25 1.62892 -0.00068 0.00000 -0.01510 -0.01506 1.61386 D26 -2.07625 -0.00355 0.00000 -0.09442 -0.09290 -2.16915 D27 1.35006 0.00096 0.00000 0.04756 0.04685 1.39691 D28 -0.37716 0.00035 0.00000 0.00458 0.00483 -0.37233 D29 0.96970 -0.00078 0.00000 -0.00788 -0.00844 0.96126 D30 -1.15107 -0.00069 0.00000 -0.00860 -0.00798 -1.15905 D31 3.08893 -0.00033 0.00000 0.00225 0.00236 3.09129 D32 -1.15231 -0.00051 0.00000 0.00386 0.00253 -1.14978 D33 3.01011 -0.00042 0.00000 0.00314 0.00298 3.01309 D34 0.96692 -0.00006 0.00000 0.01399 0.01333 0.98024 D35 3.09626 0.00032 0.00000 0.00976 0.00911 3.10537 D36 0.97549 0.00041 0.00000 0.00903 0.00957 0.98506 D37 -1.06771 0.00077 0.00000 0.01988 0.01991 -1.04779 D38 0.87355 -0.00092 0.00000 -0.02786 -0.02823 0.84532 D39 0.38241 -0.00036 0.00000 -0.00497 -0.00535 0.37706 D40 -1.34588 -0.00100 0.00000 -0.04890 -0.04827 -1.39416 D41 2.07891 0.00346 0.00000 0.09397 0.09242 2.17133 D42 -1.60758 0.00042 0.00000 0.00995 0.00985 -1.59773 D43 1.33094 -0.00287 0.00000 -0.06726 -0.06742 1.26352 D44 3.03478 -0.00170 0.00000 -0.07824 -0.07717 2.95760 D45 -0.30989 -0.00499 0.00000 -0.15545 -0.15444 -0.46433 D46 0.18713 0.00315 0.00000 0.07250 0.07249 0.25962 D47 3.12565 -0.00014 0.00000 -0.00471 -0.00478 3.12087 D48 -1.34046 0.00414 0.00000 0.08581 0.08588 -1.25458 D49 0.36648 0.00572 0.00000 0.14260 0.14233 0.50882 D50 -3.07707 0.00139 0.00000 -0.00057 -0.00032 -3.07739 D51 1.59650 0.00092 0.00000 0.00907 0.00945 1.60595 D52 -2.97974 0.00249 0.00000 0.06587 0.06590 -2.91384 D53 -0.14011 -0.00183 0.00000 -0.07731 -0.07675 -0.21686 D54 -0.38340 0.00009 0.00000 0.00082 0.00081 -0.38259 D55 1.40443 0.00192 0.00000 0.06308 0.06307 1.46750 D56 -2.02785 -0.00220 0.00000 -0.07332 -0.07200 -2.09984 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.077830 0.001800 NO RMS Displacement 0.024219 0.001200 NO Predicted change in Energy=-7.015564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253433 -0.365735 1.547781 2 1 0 -1.348924 0.693598 1.681860 3 1 0 -2.169073 -0.922876 1.603604 4 6 0 -0.051132 -0.988016 1.824752 5 1 0 -0.028765 -2.061483 1.884838 6 6 0 1.147992 -0.312598 1.701610 7 1 0 1.176178 0.751325 1.817540 8 1 0 2.073097 -0.821848 1.897407 9 6 0 -1.124239 -0.252196 -0.550899 10 1 0 -1.136671 -1.316847 -0.664216 11 1 0 -2.055257 0.244241 -0.751095 12 6 0 0.067817 0.436202 -0.671524 13 1 0 0.034289 1.509692 -0.726182 14 6 0 1.275929 -0.174851 -0.395646 15 1 0 1.386955 -1.231273 -0.540090 16 1 0 2.183470 0.396135 -0.439105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072046 0.000000 3 H 1.073275 1.814320 0.000000 4 C 1.381838 2.128969 2.130452 0.000000 5 H 2.118721 3.061778 2.440581 1.075380 0.000000 6 C 2.406934 2.692101 3.374162 1.381757 2.115876 7 H 2.687676 2.529403 3.746921 2.128767 3.060769 8 H 3.375808 3.748768 4.253532 2.131956 2.440221 9 C 2.105716 2.435205 2.486639 2.708635 3.225895 10 H 2.410638 3.096936 2.522712 2.735230 2.877432 11 H 2.509945 2.572956 2.630537 3.488548 4.046131 12 C 2.704463 2.758954 3.467993 2.876445 3.575297 13 H 3.216576 2.894470 4.024934 3.571149 4.424330 14 C 3.195468 3.458336 4.052725 2.711548 3.234535 15 H 3.475631 4.015871 4.163636 2.778442 2.928104 16 H 4.042334 4.130954 4.985687 3.469058 4.041606 6 7 8 9 10 6 C 0.000000 7 H 1.070591 0.000000 8 H 1.074007 1.812654 0.000000 9 C 3.200075 3.450866 4.067144 0.000000 10 H 3.438798 3.973124 4.136369 1.070736 0.000000 11 H 4.072670 4.158990 5.019404 1.073929 1.813379 12 C 2.712793 2.742847 3.493314 1.381824 2.126975 13 H 3.233458 2.889560 4.059069 2.115931 3.060115 14 C 2.105664 2.401238 2.512404 2.406427 2.682708 15 H 2.434396 3.087643 2.565114 2.695330 2.528126 16 H 2.481365 2.496646 2.637225 3.372502 3.742768 11 12 13 14 15 11 H 0.000000 12 C 2.133219 0.000000 13 H 2.442988 1.075403 0.000000 14 C 3.376209 1.381677 2.118634 0.000000 15 H 3.751066 2.130228 3.062225 1.072015 0.000000 16 H 4.252907 2.128758 2.437499 1.073100 1.814687 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 -0.992754 -1.221573 -0.269153 2 1 0 -0.799258 -1.274565 -1.322259 3 1 0 -1.245910 -2.152349 0.201471 4 6 0 -1.407893 -0.030094 0.294331 5 1 0 -1.792821 -0.041877 1.298389 6 6 0 -1.045340 1.184746 -0.255187 7 1 0 -0.829179 1.254575 -1.301401 8 1 0 -1.357605 2.099702 0.212614 9 6 0 1.043021 -1.182924 0.267657 10 1 0 0.824659 -1.236932 1.314498 11 1 0 1.355359 -2.104420 -0.186890 12 6 0 1.406922 0.025418 -0.295304 13 1 0 1.786332 0.026301 -1.301555 14 6 0 0.996446 1.223034 0.258099 15 1 0 0.814204 1.291171 1.312311 16 1 0 1.241813 2.146753 -0.229836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910996 3.9071594 2.4341440 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 230.7419914343 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= 1.06D-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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994106 0.001791 0.004139 0.108315 Ang= 12.45 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) = -231.617105111 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000169752 -0.001512695 -0.010867264 2 1 -0.000901483 -0.000036768 0.002574523 3 1 -0.001252219 0.000489330 0.003068124 4 6 -0.000034120 0.001354388 0.008205966 5 1 -0.000221763 -0.000159383 -0.000306986 6 6 0.000146415 -0.001547824 -0.010747601 7 1 0.000234907 0.000941172 0.004975992 8 1 0.000425043 0.000523248 0.001319184 9 6 -0.000232255 0.001774727 0.011009667 10 1 -0.000550460 -0.000937484 -0.004638458 11 1 -0.000373208 -0.000455928 -0.001382471 12 6 0.000334234 -0.001378957 -0.008200674 13 1 0.000203992 0.000147244 0.000255199 14 6 -0.000217440 0.001351923 0.010692075 15 1 0.000733994 0.000052884 -0.002513618 16 1 0.001534613 -0.000605877 -0.003443658 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009667 RMS 0.003847740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360490 RMS 0.000859186 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05583 0.00724 0.01124 0.01216 0.01427 Eigenvalues --- 0.01508 0.01591 0.01622 0.02025 0.02447 Eigenvalues --- 0.02864 0.02885 0.02990 0.04429 0.04687 Eigenvalues --- 0.05192 0.05219 0.05876 0.05994 0.06255 Eigenvalues --- 0.06493 0.06658 0.08187 0.09656 0.13635 Eigenvalues --- 0.14058 0.14284 0.15465 0.30966 0.34222 Eigenvalues --- 0.34776 0.35428 0.37013 0.38884 0.39002 Eigenvalues --- 0.39723 0.39765 0.40382 0.40384 0.42102 Eigenvalues --- 0.48488 0.53700 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D26 1 -0.47582 0.47376 0.19060 0.18971 0.16195 D41 D53 D6 R14 R7 1 0.16108 0.15375 0.15308 0.14483 -0.14367 RFO step: Lambda0=1.506799704D-07 Lambda=-3.58617077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600370 RMS(Int)= 0.00106158 Iteration 2 RMS(Cart)= 0.00073980 RMS(Int)= 0.00079807 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00079807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02587 0.00037 0.00000 0.00269 0.00269 2.02856 R2 2.02819 0.00051 0.00000 0.00388 0.00392 2.03212 R3 2.61130 0.00155 0.00000 0.01002 0.01004 2.62134 R4 3.97923 -0.00207 0.00000 -0.11856 -0.11873 3.86050 R5 4.76723 0.00122 0.00000 0.05599 0.05602 4.82326 R6 2.03217 0.00014 0.00000 0.00057 0.00057 2.03275 R7 2.61114 0.00166 0.00000 0.00895 0.00894 2.62009 R8 2.02312 0.00095 0.00000 0.00525 0.00537 2.02850 R9 2.02958 0.00036 0.00000 0.00241 0.00241 2.03199 R10 3.97913 -0.00194 0.00000 -0.11494 -0.11497 3.86416 R11 4.71798 0.00160 0.00000 0.09151 0.09150 4.80948 R12 2.02340 0.00097 0.00000 0.00538 0.00551 2.02891 R13 2.02943 0.00037 0.00000 0.00252 0.00252 2.03195 R14 2.61127 0.00170 0.00000 0.00889 0.00889 2.62016 R15 2.03222 0.00013 0.00000 0.00059 0.00059 2.03281 R16 2.61099 0.00150 0.00000 0.01007 0.01004 2.62103 R17 2.02582 0.00036 0.00000 0.00263 0.00263 2.02845 R18 2.02787 0.00056 0.00000 0.00386 0.00389 2.03175 A1 2.01579 -0.00053 0.00000 -0.02189 -0.02398 1.99181 A2 2.09142 -0.00044 0.00000 -0.01120 -0.01317 2.07825 A3 1.64771 0.00062 0.00000 0.03028 0.03071 1.67842 A4 2.09219 0.00015 0.00000 -0.01130 -0.01318 2.07901 A5 1.70335 0.00072 0.00000 0.04734 0.04751 1.75087 A6 1.74230 0.00051 0.00000 0.02520 0.02532 1.76762 A7 1.25052 -0.00054 0.00000 -0.03640 -0.03645 1.21407 A8 2.07011 -0.00049 0.00000 -0.00659 -0.00663 2.06348 A9 2.11424 0.00018 0.00000 -0.00884 -0.01026 2.10397 A10 2.06561 0.00005 0.00000 0.00058 0.00031 2.06592 A11 2.09320 -0.00023 0.00000 -0.01616 -0.01899 2.07421 A12 2.09380 0.00012 0.00000 -0.00825 -0.00984 2.08396 A13 1.74515 0.00051 0.00000 0.03395 0.03413 1.77928 A14 2.01395 -0.00068 0.00000 -0.02117 -0.02316 1.99079 A15 1.61205 0.00090 0.00000 0.05270 0.05318 1.66524 A16 1.73175 0.00044 0.00000 0.01947 0.01966 1.75142 A17 1.34012 -0.00091 0.00000 -0.04847 -0.04870 1.29142 A18 1.62197 0.00082 0.00000 0.04616 0.04652 1.66849 A19 1.72898 0.00049 0.00000 0.02255 0.02277 1.75175 A20 1.73837 0.00059 0.00000 0.03808 0.03824 1.77661 A21 2.01511 -0.00070 0.00000 -0.02179 -0.02374 1.99137 A22 2.08993 -0.00028 0.00000 -0.01442 -0.01714 2.07279 A23 2.09590 0.00015 0.00000 -0.00970 -0.01149 2.08442 A24 1.32259 -0.00083 0.00000 -0.03836 -0.03863 1.28396 A25 2.06557 0.00003 0.00000 0.00043 0.00025 2.06582 A26 2.11361 0.00019 0.00000 -0.00814 -0.00956 2.10405 A27 2.07017 -0.00049 0.00000 -0.00674 -0.00675 2.06342 A28 1.74637 0.00048 0.00000 0.02259 0.02268 1.76905 A29 1.64690 0.00059 0.00000 0.03001 0.03050 1.67740 A30 1.69767 0.00075 0.00000 0.05261 0.05277 1.75044 A31 2.09379 -0.00041 0.00000 -0.01235 -0.01432 2.07947 A32 2.08987 0.00013 0.00000 -0.01025 -0.01222 2.07765 A33 2.01673 -0.00051 0.00000 -0.02251 -0.02479 1.99194 A34 1.26388 -0.00060 0.00000 -0.04490 -0.04488 1.21901 D1 2.10842 0.00108 0.00000 0.05118 0.05011 2.15853 D2 -1.46195 -0.00100 0.00000 -0.05891 -0.05879 -1.52075 D3 0.38759 0.00012 0.00000 -0.00220 -0.00238 0.38521 D4 2.92058 -0.00091 0.00000 -0.04619 -0.04614 2.87444 D5 -0.49960 -0.00202 0.00000 -0.10699 -0.10670 -0.60630 D6 0.22635 0.00126 0.00000 0.07129 0.07080 0.29714 D7 3.08936 0.00016 0.00000 0.01049 0.01024 3.09959 D8 -1.60146 0.00002 0.00000 0.00212 0.00195 -1.59951 D9 1.26155 -0.00108 0.00000 -0.05868 -0.05861 1.20294 D10 -3.04193 0.00042 0.00000 0.01900 0.01911 -3.02282 D11 -1.01105 -0.00006 0.00000 0.00920 0.00905 -1.00201 D12 1.13237 0.00043 0.00000 0.01719 0.01694 1.14931 D13 -1.00903 0.00011 0.00000 0.00956 0.00981 -0.99922 D14 1.02184 -0.00038 0.00000 -0.00024 -0.00025 1.02159 D15 -3.11792 0.00011 0.00000 0.00775 0.00764 -3.11028 D16 1.12400 0.00061 0.00000 0.01809 0.01879 1.14279 D17 -3.12831 0.00013 0.00000 0.00830 0.00873 -3.11959 D18 -0.98489 0.00062 0.00000 0.01628 0.01662 -0.96827 D19 -0.86342 0.00069 0.00000 0.04028 0.04015 -0.82327 D20 0.47126 0.00232 0.00000 0.12640 0.12576 0.59702 D21 -3.11423 0.00010 0.00000 0.00478 0.00484 -3.10939 D22 -1.24984 0.00101 0.00000 0.04761 0.04753 -1.20232 D23 -2.94822 0.00114 0.00000 0.06465 0.06404 -2.88419 D24 -0.25053 -0.00108 0.00000 -0.05697 -0.05688 -0.30741 D25 1.61386 -0.00018 0.00000 -0.01414 -0.01419 1.59967 D26 -2.16915 -0.00111 0.00000 -0.06464 -0.06388 -2.23303 D27 1.39691 0.00082 0.00000 0.04854 0.04765 1.44456 D28 -0.37233 -0.00002 0.00000 0.00379 0.00381 -0.36852 D29 0.96126 -0.00046 0.00000 -0.00495 -0.00530 0.95597 D30 -1.15905 -0.00027 0.00000 -0.00428 -0.00390 -1.16295 D31 3.09129 0.00002 0.00000 0.00542 0.00556 3.09685 D32 -1.14978 -0.00050 0.00000 -0.00571 -0.00646 -1.15624 D33 3.01309 -0.00032 0.00000 -0.00504 -0.00507 3.00803 D34 0.98024 -0.00002 0.00000 0.00466 0.00440 0.98464 D35 3.10537 -0.00004 0.00000 0.00284 0.00224 3.10761 D36 0.98506 0.00014 0.00000 0.00351 0.00364 0.98869 D37 -1.04779 0.00044 0.00000 0.01321 0.01310 -1.03469 D38 0.84532 -0.00064 0.00000 -0.03206 -0.03201 0.81331 D39 0.37706 0.00002 0.00000 -0.00493 -0.00507 0.37199 D40 -1.39416 -0.00084 0.00000 -0.04979 -0.04901 -1.44316 D41 2.17133 0.00114 0.00000 0.06444 0.06364 2.23497 D42 -1.59773 0.00007 0.00000 0.00532 0.00534 -1.59239 D43 1.26352 -0.00111 0.00000 -0.05426 -0.05422 1.20930 D44 2.95760 -0.00118 0.00000 -0.06849 -0.06789 2.88971 D45 -0.46433 -0.00236 0.00000 -0.12807 -0.12745 -0.59178 D46 0.25962 0.00111 0.00000 0.05406 0.05389 0.31351 D47 3.12087 -0.00007 0.00000 -0.00551 -0.00567 3.11520 D48 -1.25458 0.00109 0.00000 0.05623 0.05615 -1.19844 D49 0.50882 0.00197 0.00000 0.10240 0.10208 0.61090 D50 -3.07739 -0.00016 0.00000 -0.01777 -0.01756 -3.09495 D51 1.60595 -0.00001 0.00000 -0.00238 -0.00224 1.60371 D52 -2.91384 0.00088 0.00000 0.04379 0.04369 -2.87014 D53 -0.21686 -0.00126 0.00000 -0.07638 -0.07595 -0.29281 D54 -0.38259 -0.00011 0.00000 0.00065 0.00076 -0.38183 D55 1.46750 0.00098 0.00000 0.05767 0.05755 1.52505 D56 -2.09984 -0.00106 0.00000 -0.05506 -0.05397 -2.15382 Item Value Threshold Converged? Maximum Force 0.002360 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.066121 0.001800 NO RMS Displacement 0.016056 0.001200 NO Predicted change in Energy=-2.142981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257270 -0.370897 1.518887 2 1 0 -1.365775 0.683128 1.690904 3 1 0 -2.171167 -0.928806 1.618423 4 6 0 -0.053894 -0.984906 1.833640 5 1 0 -0.031807 -2.058484 1.897188 6 6 0 1.145936 -0.309895 1.668945 7 1 0 1.172369 0.749105 1.842378 8 1 0 2.069754 -0.813642 1.890366 9 6 0 -1.123095 -0.248485 -0.515909 10 1 0 -1.141650 -1.308409 -0.686035 11 1 0 -2.049508 0.248620 -0.741379 12 6 0 0.073242 0.432793 -0.680526 13 1 0 0.045594 1.506353 -0.742701 14 6 0 1.279786 -0.175257 -0.367049 15 1 0 1.396296 -1.227604 -0.543683 16 1 0 2.189423 0.389854 -0.462814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073467 0.000000 3 H 1.075349 1.803397 0.000000 4 C 1.387152 2.126909 2.128922 0.000000 5 H 2.119627 3.055889 2.435311 1.075684 0.000000 6 C 2.408659 2.700975 3.374725 1.386490 2.120551 7 H 2.694847 2.543515 3.747636 2.123815 3.055422 8 H 3.376849 3.752727 4.251191 2.131298 2.442589 9 C 2.042886 2.407659 2.473189 2.684379 3.207810 10 H 2.398746 3.109066 2.552358 2.763446 2.909881 11 H 2.473913 2.563647 2.640037 3.483502 4.044240 12 C 2.693251 2.785160 3.489482 2.889129 3.586378 13 H 3.215013 2.931228 4.052028 3.585220 4.436561 14 C 3.167284 3.459912 4.052038 2.697641 3.223909 15 H 3.468365 4.034019 4.182197 2.795285 2.947489 16 H 4.047910 4.167006 5.008508 3.492296 4.061752 6 7 8 9 10 6 C 0.000000 7 H 1.073434 0.000000 8 H 1.075280 1.802715 0.000000 9 C 3.150533 3.438875 4.037803 0.000000 10 H 3.431619 3.997615 4.146777 1.073651 0.000000 11 H 4.041344 4.160141 5.002280 1.075263 1.803222 12 C 2.687429 2.770051 3.485563 1.386528 2.123153 13 H 3.213339 2.919877 4.051253 2.120548 3.055429 14 C 2.044826 2.397406 2.475380 2.408601 2.692423 15 H 2.408442 3.106576 2.559200 2.703106 2.543220 16 H 2.474451 2.545068 2.645785 3.373881 3.745661 11 12 13 14 15 11 H 0.000000 12 C 2.131593 0.000000 13 H 2.443633 1.075715 0.000000 14 C 3.376980 1.386990 2.119472 0.000000 15 H 3.753917 2.127467 3.055901 1.073409 0.000000 16 H 4.250421 2.127784 2.433292 1.075156 1.803264 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 -1.065667 -1.141268 -0.259933 2 1 0 -0.910565 -1.219906 -1.319221 3 1 0 -1.440398 -2.039566 0.197246 4 6 0 -1.414545 0.087556 0.280869 5 1 0 -1.807867 0.109714 1.281820 6 6 0 -0.908487 1.262250 -0.254250 7 1 0 -0.737467 1.317704 -1.312521 8 1 0 -1.167400 2.202850 0.197927 9 6 0 0.906282 -1.261228 0.260077 10 1 0 0.732772 -1.308459 1.318561 11 1 0 1.166630 -2.204954 -0.184659 12 6 0 1.413822 -0.089944 -0.281179 13 1 0 1.805197 -0.117449 -1.282793 14 6 0 1.068379 1.141907 0.254504 15 1 0 0.919085 1.227923 1.313995 16 1 0 1.441314 2.036501 -0.210879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009577 3.9820036 2.4563610 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 231.3834456958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999113 0.000605 0.003000 0.041990 Ang= 4.83 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=4724608. 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) = -231.619191826 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 -0.000317519 0.000043244 -0.002544821 2 1 -0.000124216 0.000315577 0.000104455 3 1 -0.000378013 0.000091310 0.000178215 4 6 0.000264684 -0.000380124 0.000284611 5 1 0.000137128 -0.000100356 -0.000156530 6 6 0.001188593 0.000946563 -0.001583824 7 1 0.000316740 0.000303707 0.000747179 8 1 0.000154836 -0.000231766 0.000091953 9 6 -0.001364279 -0.001120679 0.001921073 10 1 -0.000465024 -0.000156713 -0.000763454 11 1 -0.000165911 0.000237953 -0.000051539 12 6 0.000306486 0.000394353 -0.000319363 13 1 -0.000155293 0.000080997 0.000121395 14 6 0.000023669 0.000050985 0.002139910 15 1 0.000004177 -0.000371551 0.000004259 16 1 0.000573941 -0.000103500 -0.000173521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544821 RMS 0.000737346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392847 RMS 0.000388164 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 --- -0.05539 0.00720 0.01118 0.01211 0.01434 Eigenvalues --- 0.01526 0.01604 0.01624 0.01999 0.02403 Eigenvalues --- 0.02840 0.02865 0.02959 0.04393 0.04642 Eigenvalues --- 0.05111 0.05150 0.05749 0.05854 0.06157 Eigenvalues --- 0.06328 0.06537 0.08118 0.09643 0.13503 Eigenvalues --- 0.13735 0.13972 0.15222 0.30873 0.34117 Eigenvalues --- 0.34767 0.35331 0.36737 0.38842 0.39000 Eigenvalues --- 0.39720 0.39762 0.40380 0.40382 0.41978 Eigenvalues --- 0.48472 0.53722 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D41 1 0.48064 -0.47497 -0.18816 -0.18673 -0.15800 D26 D6 D53 R14 R7 1 -0.15678 -0.15096 -0.14934 -0.14539 0.14401 RFO step: Lambda0=8.565089237D-07 Lambda=-2.13568008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00634373 RMS(Int)= 0.00005224 Iteration 2 RMS(Cart)= 0.00003795 RMS(Int)= 0.00003115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00034 0.00000 0.00122 0.00122 2.02978 R2 2.03212 0.00048 0.00000 0.00123 0.00122 2.03334 R3 2.62134 0.00139 0.00000 0.00343 0.00344 2.62478 R4 3.86050 -0.00135 0.00000 -0.03572 -0.03574 3.82476 R5 4.82326 -0.00029 0.00000 -0.00756 -0.00757 4.81569 R6 2.03275 0.00009 0.00000 0.00031 0.00031 2.03306 R7 2.62009 0.00110 0.00000 0.00436 0.00436 2.62444 R8 2.02850 0.00037 0.00000 0.00189 0.00191 2.03041 R9 2.03199 0.00026 0.00000 0.00116 0.00116 2.03314 R10 3.86416 -0.00120 0.00000 -0.03800 -0.03798 3.82618 R11 4.80948 -0.00019 0.00000 0.00776 0.00776 4.81724 R12 2.02891 0.00025 0.00000 0.00154 0.00157 2.03048 R13 2.03195 0.00026 0.00000 0.00123 0.00123 2.03318 R14 2.62016 0.00139 0.00000 0.00411 0.00411 2.62427 R15 2.03281 0.00008 0.00000 0.00026 0.00026 2.03306 R16 2.62103 0.00118 0.00000 0.00395 0.00394 2.62497 R17 2.02845 0.00036 0.00000 0.00133 0.00133 2.02978 R18 2.03175 0.00060 0.00000 0.00145 0.00142 2.03317 A1 1.99181 -0.00015 0.00000 -0.00475 -0.00480 1.98701 A2 2.07825 -0.00025 0.00000 -0.00206 -0.00213 2.07611 A3 1.67842 0.00018 0.00000 0.00450 0.00452 1.68294 A4 2.07901 0.00028 0.00000 -0.00293 -0.00300 2.07601 A5 1.75087 -0.00018 0.00000 0.00559 0.00560 1.75647 A6 1.76762 0.00020 0.00000 0.00779 0.00778 1.77539 A7 1.21407 0.00006 0.00000 -0.00137 -0.00141 1.21267 A8 2.06348 -0.00016 0.00000 -0.00185 -0.00187 2.06160 A9 2.10397 0.00035 0.00000 0.00003 0.00000 2.10397 A10 2.06592 -0.00015 0.00000 -0.00234 -0.00237 2.06355 A11 2.07421 0.00005 0.00000 -0.00088 -0.00098 2.07323 A12 2.08396 0.00005 0.00000 -0.00506 -0.00509 2.07887 A13 1.77928 -0.00056 0.00000 0.00082 0.00079 1.78007 A14 1.99079 -0.00015 0.00000 -0.00529 -0.00539 1.98539 A15 1.66524 0.00052 0.00000 0.01615 0.01617 1.68141 A16 1.75142 0.00019 0.00000 0.00437 0.00439 1.75581 A17 1.29142 -0.00048 0.00000 -0.01467 -0.01464 1.27677 A18 1.66849 0.00056 0.00000 0.01258 0.01257 1.68106 A19 1.75175 0.00015 0.00000 0.00417 0.00420 1.75595 A20 1.77661 -0.00053 0.00000 0.00279 0.00278 1.77940 A21 1.99137 -0.00018 0.00000 -0.00583 -0.00591 1.98546 A22 2.07279 -0.00001 0.00000 0.00096 0.00088 2.07366 A23 2.08442 0.00012 0.00000 -0.00550 -0.00554 2.07888 A24 1.28396 -0.00050 0.00000 -0.00781 -0.00780 1.27616 A25 2.06582 -0.00015 0.00000 -0.00226 -0.00228 2.06355 A26 2.10405 0.00030 0.00000 -0.00010 -0.00014 2.10391 A27 2.06342 -0.00013 0.00000 -0.00159 -0.00161 2.06181 A28 1.76905 0.00021 0.00000 0.00665 0.00664 1.77569 A29 1.67740 0.00011 0.00000 0.00537 0.00541 1.68281 A30 1.75044 -0.00021 0.00000 0.00692 0.00692 1.75736 A31 2.07947 -0.00023 0.00000 -0.00362 -0.00370 2.07578 A32 2.07765 0.00028 0.00000 -0.00130 -0.00137 2.07628 A33 1.99194 -0.00012 0.00000 -0.00542 -0.00547 1.98647 A34 1.21901 0.00006 0.00000 -0.00610 -0.00612 1.21288 D1 2.15853 0.00011 0.00000 0.00409 0.00403 2.16257 D2 -1.52075 -0.00019 0.00000 -0.01437 -0.01438 -1.53513 D3 0.38521 0.00005 0.00000 -0.00244 -0.00249 0.38272 D4 2.87444 0.00010 0.00000 -0.00430 -0.00430 2.87014 D5 -0.60630 0.00016 0.00000 -0.01846 -0.01846 -0.62476 D6 0.29714 0.00038 0.00000 0.01591 0.01589 0.31303 D7 3.09959 0.00043 0.00000 0.00175 0.00173 3.10132 D8 -1.59951 0.00035 0.00000 0.00521 0.00520 -1.59430 D9 1.20294 0.00041 0.00000 -0.00896 -0.00896 1.19399 D10 -3.02282 0.00014 0.00000 0.01446 0.01447 -3.00835 D11 -1.00201 0.00012 0.00000 0.01240 0.01242 -0.98959 D12 1.14931 0.00012 0.00000 0.00899 0.00897 1.15828 D13 -0.99922 -0.00001 0.00000 0.01185 0.01184 -0.98738 D14 1.02159 -0.00003 0.00000 0.00978 0.00979 1.03138 D15 -3.11028 -0.00003 0.00000 0.00637 0.00635 -3.10393 D16 1.14279 0.00030 0.00000 0.01335 0.01336 1.15614 D17 -3.11959 0.00028 0.00000 0.01129 0.01130 -3.10828 D18 -0.96827 0.00027 0.00000 0.00788 0.00786 -0.96041 D19 -0.82327 0.00020 0.00000 0.01590 0.01586 -0.80741 D20 0.59702 0.00028 0.00000 0.02727 0.02725 0.62426 D21 -3.10939 0.00013 0.00000 0.00405 0.00404 -3.10535 D22 -1.20232 0.00000 0.00000 0.00781 0.00779 -1.19453 D23 -2.88419 0.00034 0.00000 0.01318 0.01317 -2.87102 D24 -0.30741 0.00018 0.00000 -0.01004 -0.01004 -0.31745 D25 1.59967 0.00005 0.00000 -0.00628 -0.00629 1.59338 D26 -2.23303 0.00012 0.00000 -0.01128 -0.01131 -2.24435 D27 1.44456 0.00022 0.00000 0.01078 0.01071 1.45527 D28 -0.36852 -0.00021 0.00000 -0.00080 -0.00083 -0.36935 D29 0.95597 -0.00016 0.00000 0.00085 0.00085 0.95681 D30 -1.16295 -0.00001 0.00000 0.00139 0.00139 -1.16156 D31 3.09685 0.00013 0.00000 0.00421 0.00421 3.10106 D32 -1.15624 -0.00024 0.00000 -0.00332 -0.00333 -1.15956 D33 3.00803 -0.00008 0.00000 -0.00279 -0.00278 3.00525 D34 0.98464 0.00006 0.00000 0.00003 0.00004 0.98468 D35 3.10761 -0.00024 0.00000 -0.00270 -0.00274 3.10487 D36 0.98869 -0.00009 0.00000 -0.00217 -0.00219 0.98650 D37 -1.03469 0.00005 0.00000 0.00065 0.00062 -1.03407 D38 0.81331 -0.00013 0.00000 -0.00821 -0.00821 0.80511 D39 0.37199 0.00019 0.00000 -0.00162 -0.00165 0.37034 D40 -1.44316 -0.00021 0.00000 -0.01115 -0.01112 -1.45429 D41 2.23497 -0.00010 0.00000 0.00949 0.00948 2.24445 D42 -1.59239 -0.00006 0.00000 0.00065 0.00065 -1.59174 D43 1.20930 -0.00002 0.00000 -0.01266 -0.01265 1.19665 D44 2.88971 -0.00039 0.00000 -0.01637 -0.01637 2.87334 D45 -0.59178 -0.00036 0.00000 -0.02968 -0.02967 -0.62145 D46 0.31351 -0.00018 0.00000 0.00533 0.00531 0.31882 D47 3.11520 -0.00015 0.00000 -0.00798 -0.00799 3.10721 D48 -1.19844 -0.00038 0.00000 0.00571 0.00569 -1.19274 D49 0.61090 -0.00020 0.00000 0.01503 0.01501 0.62591 D50 -3.09495 -0.00037 0.00000 -0.00651 -0.00651 -3.10147 D51 1.60371 -0.00034 0.00000 -0.00771 -0.00772 1.59599 D52 -2.87014 -0.00016 0.00000 0.00161 0.00160 -2.86854 D53 -0.29281 -0.00034 0.00000 -0.01993 -0.01993 -0.31273 D54 -0.38183 -0.00008 0.00000 -0.00002 0.00002 -0.38182 D55 1.52505 0.00015 0.00000 0.01202 0.01204 1.53709 D56 -2.15382 -0.00006 0.00000 -0.00802 -0.00797 -2.16179 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.023636 0.001800 NO RMS Displacement 0.006336 0.001200 NO Predicted change in Energy=-1.074989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256777 -0.372305 1.507599 2 1 0 -1.371508 0.680786 1.685241 3 1 0 -2.168750 -0.933328 1.614032 4 6 0 -0.051161 -0.981366 1.831297 5 1 0 -0.025897 -2.055164 1.892662 6 6 0 1.149608 -0.304598 1.661325 7 1 0 1.178486 0.752993 1.848683 8 1 0 2.071964 -0.810171 1.887601 9 6 0 -1.127007 -0.249110 -0.508451 10 1 0 -1.154158 -1.307179 -0.693553 11 1 0 -2.050122 0.254571 -0.735948 12 6 0 0.072605 0.429507 -0.678481 13 1 0 0.045634 1.503263 -0.739905 14 6 0 1.279279 -0.177950 -0.355272 15 1 0 1.395546 -1.230610 -0.534452 16 1 0 2.190493 0.384129 -0.461743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.075997 1.801673 0.000000 4 C 1.388973 2.127768 2.129247 0.000000 5 H 2.120225 3.055996 2.434742 1.075847 0.000000 6 C 2.412240 2.706950 3.377726 1.388795 2.121276 7 H 2.704282 2.556247 3.755360 2.126108 3.055850 8 H 3.378853 3.757845 4.251313 2.130760 2.439478 9 C 2.023975 2.395156 2.461365 2.677323 3.199940 10 H 2.393656 3.107717 2.548354 2.774458 2.919068 11 H 2.460868 2.550359 2.635827 3.480536 4.042518 12 C 2.681251 2.781329 3.483764 2.881816 3.576880 13 H 3.203951 2.926790 4.047406 3.576846 4.426955 14 C 3.152720 3.453664 4.041987 2.682654 3.206341 15 H 3.455644 4.029524 4.172358 2.784215 2.931088 16 H 4.041555 4.169580 5.004751 3.485344 4.050402 6 7 8 9 10 6 C 0.000000 7 H 1.074446 0.000000 8 H 1.075893 1.800915 0.000000 9 C 3.145469 3.446098 4.035996 0.000000 10 H 3.443538 4.018520 4.161398 1.074481 0.000000 11 H 4.037060 4.165652 5.000827 1.075914 1.801003 12 C 2.678346 2.777441 3.481237 1.388704 2.126324 13 H 3.202034 2.923534 4.044969 2.121195 3.056180 14 C 2.024726 2.394625 2.461408 2.412206 2.703925 15 H 2.395709 3.108235 2.549638 2.706897 2.555810 16 H 2.462763 2.549173 2.638146 3.377718 3.755123 11 12 13 14 15 11 H 0.000000 12 C 2.130699 0.000000 13 H 2.439557 1.075850 0.000000 14 C 3.378891 1.389075 2.120448 0.000000 15 H 3.757525 2.127652 3.055902 1.074112 0.000000 16 H 4.251446 2.129433 2.435211 1.075909 1.801280 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 -1.019657 -1.173983 -0.257203 2 1 0 -0.867744 -1.252027 -1.317652 3 1 0 -1.374165 -2.081493 0.199434 4 6 0 -1.413215 0.045957 0.277683 5 1 0 -1.805341 0.057574 1.279456 6 6 0 -0.937614 1.236861 -0.255517 7 1 0 -0.781173 1.302754 -1.316469 8 1 0 -1.230898 2.167405 0.197936 9 6 0 0.936886 -1.236487 0.257099 10 1 0 0.778309 -1.300452 1.317887 11 1 0 1.230667 -2.167937 -0.194215 12 6 0 1.413022 -0.046706 -0.277893 13 1 0 1.805044 -0.060029 -1.279688 14 6 0 1.020519 1.174269 0.255672 15 1 0 0.870327 1.253701 1.316261 16 1 0 1.375328 2.081039 -0.201993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916702 4.0228698 2.4675634 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 231.6580661737 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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.000417 0.000612 -0.015312 Ang= -1.76 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) = -231.619313602 A.U. after 11 cycles NFock= 11 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 -0.000010454 0.000052513 -0.000355695 2 1 0.000059321 0.000080596 -0.000050178 3 1 -0.000055168 0.000088482 -0.000114762 4 6 0.000077102 -0.000322155 -0.000296641 5 1 0.000105687 -0.000025153 -0.000006532 6 6 0.000386428 0.000735661 0.000139492 7 1 0.000047646 -0.000089634 -0.000132396 8 1 -0.000026126 -0.000196484 -0.000106310 9 6 -0.000494665 -0.000743589 -0.000058691 10 1 -0.000021219 0.000149814 0.000021489 11 1 0.000031217 0.000188227 0.000131596 12 6 0.000190124 0.000277482 0.000243420 13 1 -0.000105189 0.000016806 -0.000004674 14 6 -0.000178321 -0.000100321 0.000292035 15 1 -0.000089249 -0.000113781 0.000122223 16 1 0.000082868 0.000001536 0.000175625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743589 RMS 0.000224840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313168 RMS 0.000105701 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05529 0.00725 0.01108 0.01201 0.01429 Eigenvalues --- 0.01556 0.01618 0.01658 0.01995 0.02397 Eigenvalues --- 0.02837 0.02854 0.02953 0.04377 0.04634 Eigenvalues --- 0.05096 0.05134 0.05724 0.05833 0.06141 Eigenvalues --- 0.06267 0.06516 0.08095 0.09443 0.13399 Eigenvalues --- 0.13661 0.13899 0.15176 0.30852 0.34104 Eigenvalues --- 0.34760 0.35305 0.36673 0.38834 0.38999 Eigenvalues --- 0.39719 0.39759 0.40380 0.40381 0.41965 Eigenvalues --- 0.48467 0.53664 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D41 1 0.48266 -0.47387 -0.18766 -0.18620 -0.15823 D26 D6 D53 R14 R7 1 -0.15532 -0.15117 -0.14770 -0.14534 0.14389 RFO step: Lambda0=2.717114010D-08 Lambda=-1.50339589D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218392 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00006 0.00000 0.00020 0.00020 2.02998 R2 2.03334 0.00008 0.00000 0.00000 0.00000 2.03334 R3 2.62478 0.00029 0.00000 0.00053 0.00053 2.62531 R4 3.82476 -0.00030 0.00000 -0.00726 -0.00726 3.81750 R5 4.81569 -0.00018 0.00000 -0.00606 -0.00606 4.80963 R6 2.03306 0.00003 0.00000 0.00001 0.00001 2.03307 R7 2.62444 0.00018 0.00000 0.00111 0.00110 2.62555 R8 2.03041 -0.00005 0.00000 -0.00011 -0.00011 2.03030 R9 2.03314 0.00005 0.00000 0.00024 0.00024 2.03338 R10 3.82618 -0.00031 0.00000 -0.00851 -0.00851 3.81767 R11 4.81724 -0.00023 0.00000 -0.00695 -0.00695 4.81028 R12 2.03048 -0.00011 0.00000 -0.00030 -0.00030 2.03018 R13 2.03318 0.00003 0.00000 0.00019 0.00019 2.03337 R14 2.62427 0.00026 0.00000 0.00100 0.00100 2.62527 R15 2.03306 0.00002 0.00000 -0.00001 -0.00001 2.03305 R16 2.62497 0.00015 0.00000 0.00048 0.00048 2.62545 R17 2.02978 0.00008 0.00000 0.00021 0.00021 2.02999 R18 2.03317 0.00016 0.00000 0.00015 0.00015 2.03333 A1 1.98701 -0.00002 0.00000 -0.00043 -0.00043 1.98658 A2 2.07611 -0.00008 0.00000 -0.00138 -0.00138 2.07473 A3 1.68294 0.00005 0.00000 0.00057 0.00057 1.68351 A4 2.07601 0.00009 0.00000 0.00055 0.00055 2.07655 A5 1.75647 -0.00012 0.00000 -0.00100 -0.00100 1.75547 A6 1.77539 0.00007 0.00000 0.00254 0.00254 1.77794 A7 1.21267 0.00004 0.00000 0.00103 0.00103 1.21370 A8 2.06160 0.00006 0.00000 0.00097 0.00097 2.06257 A9 2.10397 0.00002 0.00000 -0.00099 -0.00099 2.10298 A10 2.06355 -0.00005 0.00000 -0.00066 -0.00066 2.06289 A11 2.07323 0.00007 0.00000 0.00155 0.00155 2.07478 A12 2.07887 -0.00007 0.00000 -0.00172 -0.00172 2.07715 A13 1.78007 -0.00022 0.00000 -0.00143 -0.00143 1.77864 A14 1.98539 0.00005 0.00000 0.00051 0.00051 1.98590 A15 1.68141 0.00012 0.00000 0.00146 0.00146 1.68286 A16 1.75581 0.00003 0.00000 -0.00042 -0.00042 1.75539 A17 1.27677 -0.00009 0.00000 -0.00187 -0.00187 1.27490 A18 1.68106 0.00014 0.00000 0.00191 0.00191 1.68296 A19 1.75595 0.00002 0.00000 -0.00065 -0.00065 1.75530 A20 1.77940 -0.00021 0.00000 -0.00054 -0.00054 1.77885 A21 1.98546 0.00004 0.00000 0.00055 0.00055 1.98601 A22 2.07366 0.00002 0.00000 0.00084 0.00084 2.07451 A23 2.07888 -0.00003 0.00000 -0.00169 -0.00169 2.07718 A24 1.27616 -0.00011 0.00000 -0.00132 -0.00132 1.27484 A25 2.06355 -0.00005 0.00000 -0.00049 -0.00049 2.06306 A26 2.10391 0.00002 0.00000 -0.00116 -0.00116 2.10275 A27 2.06181 0.00004 0.00000 0.00086 0.00085 2.06266 A28 1.77569 0.00010 0.00000 0.00232 0.00232 1.77801 A29 1.68281 0.00001 0.00000 0.00050 0.00050 1.68331 A30 1.75736 -0.00013 0.00000 -0.00153 -0.00153 1.75583 A31 2.07578 -0.00005 0.00000 -0.00116 -0.00116 2.07462 A32 2.07628 0.00004 0.00000 0.00033 0.00033 2.07661 A33 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A34 1.21288 0.00005 0.00000 0.00055 0.00055 1.21343 D1 2.16257 -0.00001 0.00000 -0.00014 -0.00014 2.16243 D2 -1.53513 -0.00005 0.00000 -0.00281 -0.00281 -1.53794 D3 0.38272 0.00000 0.00000 -0.00017 -0.00017 0.38255 D4 2.87014 0.00006 0.00000 -0.00019 -0.00018 2.86995 D5 -0.62476 0.00012 0.00000 -0.00246 -0.00246 -0.62722 D6 0.31303 0.00008 0.00000 0.00228 0.00228 0.31531 D7 3.10132 0.00014 0.00000 0.00000 0.00001 3.10133 D8 -1.59430 0.00014 0.00000 0.00159 0.00159 -1.59271 D9 1.19399 0.00020 0.00000 -0.00068 -0.00068 1.19330 D10 -3.00835 -0.00003 0.00000 0.00193 0.00193 -3.00642 D11 -0.98959 0.00006 0.00000 0.00286 0.00286 -0.98673 D12 1.15828 -0.00004 0.00000 0.00058 0.00058 1.15886 D13 -0.98738 -0.00006 0.00000 0.00142 0.00142 -0.98596 D14 1.03138 0.00003 0.00000 0.00235 0.00235 1.03373 D15 -3.10393 -0.00007 0.00000 0.00007 0.00007 -3.10386 D16 1.15614 0.00003 0.00000 0.00255 0.00255 1.15869 D17 -3.10828 0.00011 0.00000 0.00348 0.00348 -3.10481 D18 -0.96041 0.00001 0.00000 0.00120 0.00120 -0.95921 D19 -0.80741 -0.00003 0.00000 0.00166 0.00166 -0.80575 D20 0.62426 -0.00002 0.00000 0.00220 0.00220 0.62646 D21 -3.10535 0.00009 0.00000 0.00298 0.00298 -3.10237 D22 -1.19453 -0.00006 0.00000 0.00079 0.00080 -1.19373 D23 -2.87102 0.00006 0.00000 0.00025 0.00025 -2.87077 D24 -0.31745 0.00017 0.00000 0.00103 0.00103 -0.31642 D25 1.59338 0.00003 0.00000 -0.00116 -0.00116 1.59222 D26 -2.24435 0.00009 0.00000 -0.00090 -0.00091 -2.24525 D27 1.45527 0.00002 0.00000 -0.00090 -0.00090 1.45436 D28 -0.36935 -0.00008 0.00000 -0.00125 -0.00125 -0.37060 D29 0.95681 0.00007 0.00000 0.00240 0.00240 0.95921 D30 -1.16156 0.00009 0.00000 0.00286 0.00286 -1.15870 D31 3.10106 0.00010 0.00000 0.00302 0.00302 3.10408 D32 -1.15956 0.00001 0.00000 0.00067 0.00067 -1.15889 D33 3.00525 0.00003 0.00000 0.00114 0.00114 3.00639 D34 0.98468 0.00004 0.00000 0.00130 0.00130 0.98598 D35 3.10487 -0.00008 0.00000 -0.00014 -0.00014 3.10473 D36 0.98650 -0.00006 0.00000 0.00032 0.00032 0.98682 D37 -1.03407 -0.00004 0.00000 0.00048 0.00048 -1.03359 D38 0.80511 0.00002 0.00000 0.00059 0.00059 0.80570 D39 0.37034 0.00007 0.00000 0.00035 0.00035 0.37069 D40 -1.45429 -0.00003 0.00000 0.00004 0.00004 -1.45425 D41 2.24445 -0.00008 0.00000 0.00112 0.00113 2.24557 D42 -1.59174 -0.00005 0.00000 -0.00053 -0.00053 -1.59227 D43 1.19665 0.00002 0.00000 -0.00286 -0.00286 1.19379 D44 2.87334 -0.00010 0.00000 -0.00278 -0.00278 2.87056 D45 -0.62145 -0.00003 0.00000 -0.00511 -0.00511 -0.62656 D46 0.31882 -0.00017 0.00000 -0.00240 -0.00240 0.31642 D47 3.10721 -0.00011 0.00000 -0.00473 -0.00473 3.10248 D48 -1.19274 -0.00020 0.00000 -0.00065 -0.00065 -1.19339 D49 0.62591 -0.00014 0.00000 0.00098 0.00098 0.62689 D50 -3.10147 -0.00012 0.00000 -0.00046 -0.00046 -3.10193 D51 1.59599 -0.00015 0.00000 -0.00324 -0.00324 1.59275 D52 -2.86854 -0.00010 0.00000 -0.00161 -0.00161 -2.87016 D53 -0.31273 -0.00008 0.00000 -0.00305 -0.00305 -0.31579 D54 -0.38182 -0.00001 0.00000 -0.00076 -0.00076 -0.38257 D55 1.53709 0.00005 0.00000 0.00118 0.00118 1.53826 D56 -2.16179 0.00005 0.00000 -0.00058 -0.00059 -2.16238 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007643 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-7.503748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255801 -0.373122 1.504514 2 1 0 -1.370765 0.679865 1.683247 3 1 0 -2.167886 -0.934055 1.610466 4 6 0 -0.049975 -0.981169 1.830531 5 1 0 -0.022648 -2.054942 1.891556 6 6 0 1.150427 -0.302570 1.660491 7 1 0 1.179676 0.754940 1.847923 8 1 0 2.072658 -0.808936 1.886112 9 6 0 -1.128026 -0.249413 -0.507776 10 1 0 -1.156908 -1.306845 -0.695337 11 1 0 -2.050343 0.256779 -0.733394 12 6 0 0.072153 0.429252 -0.677923 13 1 0 0.044868 1.503011 -0.739081 14 6 0 1.277985 -0.178955 -0.351908 15 1 0 1.392616 -1.232024 -0.530408 16 1 0 2.190202 0.381651 -0.458378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.075997 1.801509 0.000000 4 C 1.389253 2.127254 2.129834 0.000000 5 H 2.121082 3.056138 2.436688 1.075853 0.000000 6 C 2.412311 2.705939 3.378236 1.389380 2.121392 7 H 2.705920 2.556854 3.757028 2.127538 3.056619 8 H 3.378489 3.756973 4.251335 2.130334 2.437799 9 C 2.020134 2.392292 2.457029 2.676815 3.199780 10 H 2.391854 3.106511 2.545147 2.776936 2.922022 11 H 2.456890 2.545778 2.631650 3.479612 4.043015 12 C 2.677742 2.778479 3.480389 2.880372 3.575253 13 H 3.200833 2.923911 4.044248 3.575339 4.425363 14 C 3.147075 3.448957 4.036721 2.677697 3.200641 15 H 3.448585 4.023911 4.165249 2.778134 2.923368 16 H 4.037024 4.166050 5.000413 3.480628 4.044240 6 7 8 9 10 6 C 0.000000 7 H 1.074390 0.000000 8 H 1.076021 1.801273 0.000000 9 C 3.145721 3.447250 4.035857 0.000000 10 H 3.447070 4.022282 4.164360 1.074325 0.000000 11 H 4.035900 4.164659 4.999670 1.076013 1.801276 12 C 2.677017 2.777153 3.479857 1.389233 2.127188 13 H 3.200052 2.922326 4.043349 2.121362 3.056382 14 C 2.020223 2.391878 2.457054 2.412084 2.705325 15 H 2.392192 3.106417 2.545787 2.705490 2.555949 16 H 2.457417 2.545493 2.632100 3.378064 3.756370 11 12 13 14 15 11 H 0.000000 12 C 2.130215 0.000000 13 H 2.437835 1.075845 0.000000 14 C 3.378338 1.389329 2.121201 0.000000 15 H 3.756555 2.127257 3.056205 1.074223 0.000000 16 H 4.251288 2.129928 2.436945 1.075990 1.801465 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 -0.985379 -1.199685 -0.256706 2 1 0 -0.832111 -1.273066 -1.317397 3 1 0 -1.315426 -2.116741 0.199195 4 6 0 -1.413193 0.009417 0.277216 5 1 0 -1.805435 0.011950 1.279014 6 6 0 -0.968478 1.212567 -0.256671 7 1 0 -0.813490 1.283721 -1.317439 8 1 0 -1.286123 2.134492 0.198275 9 6 0 0.968408 -1.212422 0.256615 10 1 0 0.813589 -1.283217 1.317366 11 1 0 1.285991 -2.134438 -0.198171 12 6 0 1.413233 -0.009500 -0.277312 13 1 0 1.805597 -0.012001 -1.279054 14 6 0 0.985369 1.199603 0.256763 15 1 0 0.831836 1.272667 1.317444 16 1 0 1.315814 2.116745 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915024 4.0324519 2.4711584 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 231.7507710500 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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.000227 0.000248 -0.013227 Ang= -1.52 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) = -231.619321746 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000028610 0.000029604 0.000057969 2 1 -0.000003181 0.000028592 -0.000045350 3 1 -0.000029879 0.000034559 -0.000007122 4 6 0.000134039 0.000018609 -0.000253420 5 1 0.000030254 -0.000001637 0.000001969 6 6 0.000083571 0.000159152 0.000115817 7 1 -0.000046598 -0.000094583 -0.000019551 8 1 -0.000024496 -0.000030675 -0.000011962 9 6 -0.000176102 -0.000146224 -0.000151687 10 1 0.000015234 0.000043270 0.000030319 11 1 0.000014053 0.000025191 0.000009722 12 6 0.000016841 0.000001415 0.000276750 13 1 -0.000025378 0.000004006 -0.000001154 14 6 0.000002084 -0.000025542 -0.000065489 15 1 0.000005145 -0.000022858 0.000029738 16 1 0.000033023 -0.000022878 0.000033450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276750 RMS 0.000081451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103060 RMS 0.000035660 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05525 0.00712 0.01148 0.01190 0.01497 Eigenvalues --- 0.01582 0.01618 0.01845 0.02011 0.02411 Eigenvalues --- 0.02825 0.02901 0.02970 0.04407 0.04639 Eigenvalues --- 0.05078 0.05098 0.05720 0.05822 0.06116 Eigenvalues --- 0.06184 0.06517 0.08068 0.08823 0.13207 Eigenvalues --- 0.13647 0.13884 0.15170 0.30837 0.34105 Eigenvalues --- 0.34713 0.35300 0.36674 0.38835 0.38999 Eigenvalues --- 0.39719 0.39756 0.40379 0.40380 0.41969 Eigenvalues --- 0.48456 0.53580 Eigenvectors required to have negative eigenvalues: R4 R10 D7 D50 D41 1 0.48394 -0.47254 -0.18686 -0.18663 -0.15902 D26 D6 D53 R14 R7 1 -0.15501 -0.15138 -0.14694 -0.14526 0.14343 RFO step: Lambda0=9.757486416D-10 Lambda=-1.35216727D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059382 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R2 2.03334 0.00003 0.00000 0.00002 0.00002 2.03336 R3 2.62531 0.00010 0.00000 0.00016 0.00016 2.62547 R4 3.81750 -0.00006 0.00000 -0.00007 -0.00007 3.81743 R5 4.80963 -0.00002 0.00000 -0.00060 -0.00060 4.80903 R6 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 R7 2.62555 -0.00007 0.00000 -0.00023 -0.00023 2.62531 R8 2.03030 -0.00009 0.00000 -0.00027 -0.00027 2.03003 R9 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R10 3.81767 -0.00007 0.00000 -0.00012 -0.00012 3.81755 R11 4.81028 -0.00003 0.00000 0.00060 0.00060 4.81088 R12 2.03018 -0.00005 0.00000 -0.00014 -0.00014 2.03004 R13 2.03337 0.00000 0.00000 -0.00001 -0.00001 2.03336 R14 2.62527 0.00005 0.00000 0.00012 0.00012 2.62539 R15 2.03305 0.00000 0.00000 0.00004 0.00004 2.03309 R16 2.62545 0.00005 0.00000 -0.00011 -0.00011 2.62534 R17 2.02999 0.00002 0.00000 0.00006 0.00006 2.03005 R18 2.03333 0.00003 0.00000 0.00003 0.00003 2.03336 A1 1.98658 -0.00002 0.00000 -0.00017 -0.00017 1.98641 A2 2.07473 -0.00002 0.00000 0.00030 0.00030 2.07503 A3 1.68351 0.00002 0.00000 -0.00034 -0.00034 1.68318 A4 2.07655 0.00005 0.00000 0.00016 0.00016 2.07671 A5 1.75547 -0.00003 0.00000 -0.00004 -0.00004 1.75543 A6 1.77794 -0.00001 0.00000 -0.00014 -0.00014 1.77779 A7 1.21370 0.00001 0.00000 0.00034 0.00034 1.21404 A8 2.06257 0.00000 0.00000 -0.00009 -0.00009 2.06249 A9 2.10298 0.00005 0.00000 0.00052 0.00052 2.10350 A10 2.06289 -0.00003 0.00000 -0.00023 -0.00023 2.06266 A11 2.07478 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A12 2.07715 0.00001 0.00000 -0.00015 -0.00015 2.07700 A13 1.77864 -0.00005 0.00000 -0.00085 -0.00085 1.77779 A14 1.98590 0.00002 0.00000 0.00054 0.00054 1.98644 A15 1.68286 0.00005 0.00000 0.00073 0.00073 1.68360 A16 1.75539 0.00000 0.00000 -0.00003 -0.00003 1.75536 A17 1.27490 -0.00003 0.00000 -0.00078 -0.00078 1.27412 A18 1.68296 0.00005 0.00000 0.00017 0.00017 1.68313 A19 1.75530 0.00001 0.00000 0.00011 0.00011 1.75541 A20 1.77885 -0.00009 0.00000 -0.00094 -0.00094 1.77792 A21 1.98601 0.00000 0.00000 0.00028 0.00028 1.98629 A22 2.07451 0.00000 0.00000 0.00060 0.00060 2.07511 A23 2.07718 0.00002 0.00000 -0.00046 -0.00046 2.07672 A24 1.27484 -0.00003 0.00000 0.00023 0.00023 1.27507 A25 2.06306 -0.00004 0.00000 -0.00049 -0.00049 2.06257 A26 2.10275 0.00007 0.00000 0.00081 0.00081 2.10355 A27 2.06266 -0.00001 0.00000 -0.00009 -0.00009 2.06258 A28 1.77801 -0.00002 0.00000 -0.00055 -0.00055 1.77746 A29 1.68331 0.00002 0.00000 0.00011 0.00011 1.68342 A30 1.75583 -0.00003 0.00000 -0.00059 -0.00059 1.75524 A31 2.07462 -0.00001 0.00000 0.00019 0.00019 2.07481 A32 2.07661 0.00004 0.00000 0.00054 0.00054 2.07714 A33 1.98651 -0.00001 0.00000 -0.00015 -0.00015 1.98636 A34 1.21343 0.00000 0.00000 0.00022 0.00022 1.21365 D1 2.16243 -0.00001 0.00000 -0.00077 -0.00077 2.16167 D2 -1.53794 0.00001 0.00000 -0.00018 -0.00018 -1.53812 D3 0.38255 -0.00001 0.00000 -0.00032 -0.00032 0.38224 D4 2.86995 0.00003 0.00000 0.00061 0.00061 2.87056 D5 -0.62722 0.00008 0.00000 0.00120 0.00120 -0.62602 D6 0.31531 0.00001 0.00000 0.00015 0.00015 0.31546 D7 3.10133 0.00006 0.00000 0.00074 0.00074 3.10207 D8 -1.59271 0.00003 0.00000 0.00022 0.00022 -1.59249 D9 1.19330 0.00009 0.00000 0.00081 0.00081 1.19412 D10 -3.00642 0.00000 0.00000 0.00134 0.00134 -3.00508 D11 -0.98673 0.00002 0.00000 0.00169 0.00169 -0.98504 D12 1.15886 0.00002 0.00000 0.00090 0.00090 1.15976 D13 -0.98596 -0.00002 0.00000 0.00106 0.00106 -0.98490 D14 1.03373 0.00000 0.00000 0.00142 0.00142 1.03515 D15 -3.10386 0.00000 0.00000 0.00062 0.00062 -3.10324 D16 1.15869 0.00002 0.00000 0.00117 0.00117 1.15986 D17 -3.10481 0.00004 0.00000 0.00152 0.00152 -3.10328 D18 -0.95921 0.00003 0.00000 0.00073 0.00073 -0.95848 D19 -0.80575 -0.00001 0.00000 0.00084 0.00084 -0.80492 D20 0.62646 -0.00003 0.00000 -0.00067 -0.00067 0.62579 D21 -3.10237 -0.00002 0.00000 -0.00026 -0.00026 -3.10264 D22 -1.19373 -0.00005 0.00000 -0.00092 -0.00092 -1.19465 D23 -2.87077 0.00002 0.00000 -0.00005 -0.00005 -2.87082 D24 -0.31642 0.00004 0.00000 0.00036 0.00036 -0.31606 D25 1.59222 0.00001 0.00000 -0.00030 -0.00030 1.59192 D26 -2.24525 0.00002 0.00000 0.00036 0.00036 -2.24490 D27 1.45436 0.00001 0.00000 0.00018 0.00018 1.45454 D28 -0.37060 -0.00002 0.00000 -0.00027 -0.00027 -0.37088 D29 0.95921 -0.00002 0.00000 0.00027 0.00027 0.95948 D30 -1.15870 -0.00002 0.00000 0.00018 0.00018 -1.15852 D31 3.10408 0.00000 0.00000 0.00044 0.00044 3.10451 D32 -1.15889 0.00000 0.00000 0.00054 0.00054 -1.15835 D33 3.00639 0.00001 0.00000 0.00045 0.00045 3.00684 D34 0.98598 0.00003 0.00000 0.00071 0.00071 0.98669 D35 3.10473 -0.00003 0.00000 -0.00021 -0.00021 3.10452 D36 0.98682 -0.00002 0.00000 -0.00030 -0.00030 0.98653 D37 -1.03359 -0.00001 0.00000 -0.00004 -0.00004 -1.03363 D38 0.80570 0.00001 0.00000 0.00052 0.00052 0.80622 D39 0.37069 0.00002 0.00000 -0.00025 -0.00025 0.37044 D40 -1.45425 -0.00002 0.00000 -0.00051 -0.00051 -1.45476 D41 2.24557 -0.00006 0.00000 -0.00107 -0.00107 2.24450 D42 -1.59227 0.00000 0.00000 -0.00010 -0.00010 -1.59237 D43 1.19379 0.00005 0.00000 0.00061 0.00061 1.19440 D44 2.87056 0.00000 0.00000 0.00007 0.00007 2.87064 D45 -0.62656 0.00005 0.00000 0.00078 0.00078 -0.62578 D46 0.31642 -0.00004 0.00000 -0.00078 -0.00078 0.31564 D47 3.10248 0.00001 0.00000 -0.00007 -0.00007 3.10241 D48 -1.19339 -0.00007 0.00000 -0.00131 -0.00131 -1.19470 D49 0.62689 -0.00006 0.00000 -0.00145 -0.00145 0.62543 D50 -3.10193 -0.00004 0.00000 -0.00045 -0.00045 -3.10238 D51 1.59275 -0.00003 0.00000 -0.00068 -0.00068 1.59207 D52 -2.87016 -0.00002 0.00000 -0.00083 -0.00083 -2.87098 D53 -0.31579 0.00001 0.00000 0.00017 0.00018 -0.31561 D54 -0.38257 0.00001 0.00000 -0.00002 -0.00002 -0.38259 D55 1.53826 -0.00002 0.00000 -0.00085 -0.00085 1.53741 D56 -2.16238 0.00001 0.00000 0.00020 0.00020 -2.16218 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-6.755532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255741 -0.373163 1.504287 2 1 0 -1.371216 0.679868 1.682600 3 1 0 -2.167664 -0.934335 1.610469 4 6 0 -0.049487 -0.980783 1.829886 5 1 0 -0.021768 -2.054569 1.890697 6 6 0 1.150779 -0.302017 1.660558 7 1 0 1.179477 0.755324 1.848197 8 1 0 2.072897 -0.808505 1.886239 9 6 0 -1.128502 -0.249570 -0.508009 10 1 0 -1.158269 -1.306877 -0.695716 11 1 0 -2.050282 0.257679 -0.733421 12 6 0 0.072077 0.428745 -0.677240 13 1 0 0.044698 1.502545 -0.737991 14 6 0 1.278060 -0.179367 -0.351852 15 1 0 1.392717 -1.232527 -0.529979 16 1 0 2.190456 0.381021 -0.458090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076007 1.801439 0.000000 4 C 1.389339 2.127539 2.130017 0.000000 5 H 2.121115 3.056380 2.436867 1.075864 0.000000 6 C 2.412637 2.706481 3.378520 1.389257 2.121148 7 H 2.705927 2.557176 3.756968 2.127147 3.056189 8 H 3.378644 3.757478 4.251380 2.130110 2.437275 9 C 2.020098 2.391973 2.456971 2.676695 3.199479 10 H 2.391931 3.106266 2.544829 2.777481 2.922364 11 H 2.456949 2.544904 2.632204 3.479586 4.043187 12 C 2.676793 2.777590 3.479661 2.878755 3.573507 13 H 3.199567 2.922477 4.043290 3.573483 4.423514 14 C 3.146897 3.449051 4.036545 2.676683 3.199212 15 H 3.448343 4.023940 4.164943 2.777101 2.921676 16 H 4.036829 4.166218 5.000231 3.479467 4.042627 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075995 1.801446 0.000000 9 C 3.146514 3.447939 4.036556 0.000000 10 H 3.448691 4.023583 4.165969 1.074252 0.000000 11 H 4.036234 4.164583 4.999998 1.076008 1.801373 12 C 2.676361 2.776837 3.479295 1.389296 2.127552 13 H 3.198889 2.921375 4.042416 2.121131 3.056430 14 C 2.020158 2.392402 2.456956 2.412645 2.706514 15 H 2.392244 3.106887 2.545692 2.706147 2.557445 16 H 2.456855 2.545809 2.631477 3.378701 3.757582 11 12 13 14 15 11 H 0.000000 12 C 2.129984 0.000000 13 H 2.436935 1.075865 0.000000 14 C 3.378531 1.389271 2.121112 0.000000 15 H 3.757173 2.127346 3.056312 1.074254 0.000000 16 H 4.251457 2.130219 2.437302 1.076005 1.801414 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 -0.978872 -1.204897 -0.256417 2 1 0 -0.825125 -1.277942 -1.317093 3 1 0 -1.304193 -2.123552 0.199687 4 6 0 -1.412416 0.002293 0.277432 5 1 0 -1.804167 0.003062 1.279437 6 6 0 -0.974887 1.207737 -0.256897 7 1 0 -0.820853 1.279230 -1.317634 8 1 0 -1.297410 2.127823 0.198279 9 6 0 0.975036 -1.207802 0.256449 10 1 0 0.821019 -1.280365 1.317124 11 1 0 1.297560 -2.127511 -0.199517 12 6 0 1.412349 -0.002052 -0.277468 13 1 0 1.804067 -0.002477 -1.279487 14 6 0 0.978837 1.204840 0.256903 15 1 0 0.824828 1.277077 1.317603 16 1 0 1.303991 2.123941 -0.198418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900154 4.0345815 2.4716303 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 231.7607359038 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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000010 -0.000098 -0.002640 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322299 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000041852 0.000007477 0.000027881 2 1 0.000027626 0.000001878 0.000001762 3 1 -0.000004128 0.000015345 -0.000003429 4 6 -0.000043788 -0.000078474 -0.000042545 5 1 0.000005511 -0.000000282 0.000007590 6 6 -0.000024228 0.000033415 0.000078041 7 1 0.000017786 0.000013529 -0.000038508 8 1 -0.000000219 -0.000004085 -0.000006045 9 6 -0.000009124 -0.000021755 -0.000029068 10 1 0.000040994 0.000003848 -0.000001747 11 1 -0.000002693 -0.000006810 0.000009176 12 6 0.000007715 0.000064037 -0.000003929 13 1 -0.000001980 -0.000002616 -0.000007119 14 6 -0.000023549 -0.000035754 -0.000000420 15 1 -0.000012674 -0.000000715 0.000017041 16 1 -0.000019101 0.000010964 -0.000008681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078474 RMS 0.000026513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039582 RMS 0.000012080 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05527 0.00523 0.01144 0.01351 0.01536 Eigenvalues --- 0.01588 0.01628 0.01646 0.02064 0.02457 Eigenvalues --- 0.02897 0.02908 0.03098 0.04434 0.04631 Eigenvalues --- 0.05085 0.05123 0.05703 0.05785 0.06001 Eigenvalues --- 0.06240 0.06529 0.07879 0.08562 0.13649 Eigenvalues --- 0.13774 0.13935 0.15173 0.30865 0.34106 Eigenvalues --- 0.34707 0.35298 0.36673 0.38835 0.39000 Eigenvalues --- 0.39719 0.39755 0.40379 0.40380 0.41975 Eigenvalues --- 0.48469 0.53601 Eigenvectors required to have negative eigenvalues: R4 R10 D50 D7 D41 1 0.48314 -0.47310 -0.18799 -0.18618 -0.15897 D26 D6 D53 R14 R7 1 -0.15475 -0.15052 -0.14850 -0.14527 0.14376 RFO step: Lambda0=1.400090113D-11 Lambda=-2.66420188D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023637 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R2 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R3 2.62547 -0.00004 0.00000 -0.00014 -0.00014 2.62533 R4 3.81743 0.00001 0.00000 0.00065 0.00065 3.81809 R5 4.80903 0.00000 0.00000 0.00054 0.00054 4.80957 R6 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R7 2.62531 0.00000 0.00000 0.00003 0.00003 2.62535 R8 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R9 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R10 3.81755 0.00001 0.00000 0.00062 0.00062 3.81816 R11 4.81088 -0.00001 0.00000 -0.00021 -0.00021 4.81067 R12 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.03000 R13 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R14 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62533 R15 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R16 2.62534 -0.00002 0.00000 -0.00001 -0.00001 2.62533 R17 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03001 R18 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03331 A1 1.98641 0.00001 0.00000 0.00015 0.00015 1.98656 A2 2.07503 0.00000 0.00000 -0.00013 -0.00013 2.07490 A3 1.68318 0.00000 0.00000 -0.00012 -0.00012 1.68306 A4 2.07671 -0.00001 0.00000 0.00018 0.00018 2.07689 A5 1.75543 -0.00001 0.00000 -0.00027 -0.00027 1.75516 A6 1.77779 0.00001 0.00000 0.00002 0.00002 1.77781 A7 1.21404 0.00000 0.00000 0.00003 0.00003 1.21406 A8 2.06249 0.00002 0.00000 0.00025 0.00025 2.06273 A9 2.10350 -0.00003 0.00000 -0.00021 -0.00021 2.10330 A10 2.06266 0.00001 0.00000 0.00009 0.00009 2.06274 A11 2.07451 0.00003 0.00000 0.00039 0.00039 2.07490 A12 2.07700 -0.00001 0.00000 0.00007 0.00007 2.07707 A13 1.77779 -0.00001 0.00000 -0.00030 -0.00030 1.77749 A14 1.98644 0.00000 0.00000 0.00006 0.00006 1.98650 A15 1.68360 -0.00001 0.00000 -0.00051 -0.00051 1.68308 A16 1.75536 0.00000 0.00000 -0.00011 -0.00011 1.75525 A17 1.27412 0.00001 0.00000 0.00038 0.00038 1.27450 A18 1.68313 0.00000 0.00000 -0.00001 -0.00001 1.68312 A19 1.75541 0.00000 0.00000 -0.00019 -0.00019 1.75522 A20 1.77792 0.00000 0.00000 -0.00011 -0.00011 1.77781 A21 1.98629 0.00001 0.00000 0.00021 0.00021 1.98649 A22 2.07511 0.00000 0.00000 -0.00024 -0.00024 2.07487 A23 2.07672 -0.00001 0.00000 0.00021 0.00021 2.07693 A24 1.27507 0.00000 0.00000 -0.00018 -0.00018 1.27489 A25 2.06257 0.00002 0.00000 0.00022 0.00022 2.06280 A26 2.10355 -0.00003 0.00000 -0.00033 -0.00033 2.10323 A27 2.06258 0.00001 0.00000 0.00017 0.00017 2.06275 A28 1.77746 0.00001 0.00000 0.00012 0.00012 1.77758 A29 1.68342 -0.00001 0.00000 -0.00028 -0.00028 1.68314 A30 1.75524 0.00000 0.00000 0.00002 0.00002 1.75526 A31 2.07481 0.00001 0.00000 0.00001 0.00001 2.07481 A32 2.07714 -0.00002 0.00000 -0.00010 -0.00010 2.07704 A33 1.98636 0.00001 0.00000 0.00017 0.00017 1.98653 A34 1.21365 0.00000 0.00000 -0.00006 -0.00006 1.21359 D1 2.16167 0.00000 0.00000 -0.00010 -0.00010 2.16156 D2 -1.53812 0.00000 0.00000 0.00020 0.00020 -1.53792 D3 0.38224 0.00000 0.00000 0.00012 0.00012 0.38235 D4 2.87056 0.00000 0.00000 0.00014 0.00014 2.87070 D5 -0.62602 0.00000 0.00000 0.00054 0.00054 -0.62548 D6 0.31546 0.00000 0.00000 -0.00028 -0.00028 0.31518 D7 3.10207 0.00000 0.00000 0.00013 0.00013 3.10219 D8 -1.59249 0.00000 0.00000 -0.00004 -0.00004 -1.59253 D9 1.19412 0.00001 0.00000 0.00037 0.00037 1.19448 D10 -3.00508 -0.00002 0.00000 -0.00073 -0.00073 -3.00581 D11 -0.98504 -0.00001 0.00000 -0.00056 -0.00056 -0.98560 D12 1.15976 -0.00002 0.00000 -0.00045 -0.00045 1.15931 D13 -0.98490 -0.00001 0.00000 -0.00066 -0.00066 -0.98556 D14 1.03515 -0.00001 0.00000 -0.00049 -0.00049 1.03465 D15 -3.10324 -0.00001 0.00000 -0.00038 -0.00038 -3.10362 D16 1.15986 -0.00003 0.00000 -0.00056 -0.00056 1.15930 D17 -3.10328 -0.00002 0.00000 -0.00040 -0.00040 -3.10368 D18 -0.95848 -0.00002 0.00000 -0.00028 -0.00028 -0.95876 D19 -0.80492 -0.00002 0.00000 -0.00062 -0.00062 -0.80554 D20 0.62579 -0.00002 0.00000 -0.00096 -0.00096 0.62484 D21 -3.10264 0.00001 0.00000 0.00000 0.00000 -3.10263 D22 -1.19465 0.00000 0.00000 -0.00030 -0.00030 -1.19495 D23 -2.87082 -0.00001 0.00000 -0.00052 -0.00052 -2.87134 D24 -0.31606 0.00001 0.00000 0.00044 0.00044 -0.31563 D25 1.59192 0.00000 0.00000 0.00014 0.00014 1.59206 D26 -2.24490 0.00002 0.00000 0.00054 0.00054 -2.24435 D27 1.45454 0.00000 0.00000 -0.00037 -0.00037 1.45417 D28 -0.37088 0.00000 0.00000 -0.00001 -0.00001 -0.37089 D29 0.95948 0.00003 0.00000 0.00041 0.00041 0.95989 D30 -1.15852 0.00002 0.00000 0.00046 0.00046 -1.15806 D31 3.10451 0.00001 0.00000 0.00035 0.00035 3.10486 D32 -1.15835 0.00001 0.00000 0.00024 0.00024 -1.15811 D33 3.00684 0.00000 0.00000 0.00029 0.00029 3.00713 D34 0.98669 -0.00001 0.00000 0.00018 0.00018 0.98687 D35 3.10452 0.00001 0.00000 0.00034 0.00034 3.10486 D36 0.98653 0.00000 0.00000 0.00039 0.00039 0.98692 D37 -1.03363 0.00000 0.00000 0.00028 0.00028 -1.03335 D38 0.80622 0.00000 0.00000 0.00030 0.00030 0.80651 D39 0.37044 0.00000 0.00000 0.00016 0.00016 0.37060 D40 -1.45476 0.00000 0.00000 0.00033 0.00033 -1.45443 D41 2.24450 0.00000 0.00000 -0.00005 -0.00005 2.24445 D42 -1.59237 -0.00001 0.00000 -0.00018 -0.00018 -1.59255 D43 1.19440 -0.00001 0.00000 0.00006 0.00006 1.19446 D44 2.87064 -0.00001 0.00000 -0.00002 -0.00002 2.87062 D45 -0.62578 -0.00001 0.00000 0.00023 0.00023 -0.62555 D46 0.31564 -0.00001 0.00000 -0.00040 -0.00040 0.31524 D47 3.10241 -0.00001 0.00000 -0.00016 -0.00016 3.10225 D48 -1.19470 -0.00001 0.00000 -0.00029 -0.00029 -1.19499 D49 0.62543 -0.00001 0.00000 -0.00054 -0.00054 0.62489 D50 -3.10238 -0.00001 0.00000 -0.00035 -0.00035 -3.10273 D51 1.59207 0.00000 0.00000 -0.00003 -0.00003 1.59204 D52 -2.87098 0.00000 0.00000 -0.00029 -0.00029 -2.87127 D53 -0.31561 -0.00001 0.00000 -0.00009 -0.00009 -0.31570 D54 -0.38259 0.00000 0.00000 -0.00010 -0.00010 -0.38269 D55 1.53741 0.00001 0.00000 0.00002 0.00002 1.53743 D56 -2.16218 0.00001 0.00000 0.00016 0.00016 -2.16202 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.331989D-07 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) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(3,10) 2.5448 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -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) 2.0202 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5458 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0743 -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) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8128 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8904 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.439 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9867 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5789 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.86 -DE/DX = 0.0 ! ! A7 A(1,3,10) 69.5592 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1717 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5219 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1816 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8609 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.0033 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8596 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8147 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.463 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5749 -DE/DX = 0.0 ! ! A17 A(6,7,16) 73.0018 -DE/DX = 0.0 ! ! A18 A(1,9,10) 96.4362 -DE/DX = 0.0 ! ! A19 A(1,9,11) 100.5775 -DE/DX = 0.0 ! ! A20 A(1,9,12) 101.8671 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8059 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8949 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.9873 -DE/DX = 0.0 ! ! A24 A(3,10,9) 73.0559 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1768 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5247 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.177 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8411 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.4526 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5678 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.8776 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.0115 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8099 -DE/DX = 0.0 ! ! A34 A(7,16,14) 69.5369 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) 123.8543 -DE/DX = 0.0 ! ! D2 D(4,1,3,10) -88.1279 -DE/DX = 0.0 ! ! D3 D(9,1,3,10) 21.9005 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 164.4709 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -35.8682 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 18.0746 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 177.7354 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) -91.243 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) 68.4178 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -172.1785 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -56.4386 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 66.4494 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) -56.4304 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) 59.3095 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -177.8024 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) 66.4551 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) -177.805 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -54.9169 -DE/DX = 0.0 ! ! D19 D(1,3,10,9) -46.1184 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 35.8553 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) -177.7679 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) -68.4487 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -164.4858 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -18.109 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) 91.2102 -DE/DX = 0.0 ! ! D26 D(4,6,7,16) -128.6231 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) 83.339 -DE/DX = 0.0 ! ! D28 D(14,6,7,16) -21.2498 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 54.9742 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) -66.3781 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) 177.8756 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) -66.3685 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.2792 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.5329 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) 177.876 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.5237 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.2226 -DE/DX = 0.0 ! ! D38 D(6,7,16,14) 46.1927 -DE/DX = 0.0 ! ! D39 D(1,9,10,3) 21.2248 -DE/DX = 0.0 ! ! D40 D(11,9,10,3) -83.3519 -DE/DX = 0.0 ! ! D41 D(12,9,10,3) 128.6004 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -91.2359 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 68.4341 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 164.4754 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -35.8545 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 18.0847 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 177.7548 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -68.4513 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 35.8347 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -177.7532 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 91.2187 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -164.4953 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -18.0832 -DE/DX = 0.0 ! ! D54 D(6,14,16,7) -21.9209 -DE/DX = 0.0 ! ! D55 D(12,14,16,7) 88.0872 -DE/DX = 0.0 ! ! D56 D(15,14,16,7) -123.8838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255741 -0.373163 1.504287 2 1 0 -1.371216 0.679868 1.682600 3 1 0 -2.167664 -0.934335 1.610469 4 6 0 -0.049487 -0.980783 1.829886 5 1 0 -0.021768 -2.054569 1.890697 6 6 0 1.150779 -0.302017 1.660558 7 1 0 1.179477 0.755324 1.848197 8 1 0 2.072897 -0.808505 1.886239 9 6 0 -1.128502 -0.249570 -0.508009 10 1 0 -1.158269 -1.306877 -0.695716 11 1 0 -2.050282 0.257679 -0.733421 12 6 0 0.072077 0.428745 -0.677240 13 1 0 0.044698 1.502545 -0.737991 14 6 0 1.278060 -0.179367 -0.351852 15 1 0 1.392717 -1.232527 -0.529979 16 1 0 2.190456 0.381021 -0.458090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076007 1.801439 0.000000 4 C 1.389339 2.127539 2.130017 0.000000 5 H 2.121115 3.056380 2.436867 1.075864 0.000000 6 C 2.412637 2.706481 3.378520 1.389257 2.121148 7 H 2.705927 2.557176 3.756968 2.127147 3.056189 8 H 3.378644 3.757478 4.251380 2.130110 2.437275 9 C 2.020098 2.391973 2.456971 2.676695 3.199479 10 H 2.391931 3.106266 2.544829 2.777481 2.922364 11 H 2.456949 2.544904 2.632204 3.479586 4.043187 12 C 2.676793 2.777590 3.479661 2.878755 3.573507 13 H 3.199567 2.922477 4.043290 3.573483 4.423514 14 C 3.146897 3.449051 4.036545 2.676683 3.199212 15 H 3.448343 4.023940 4.164943 2.777101 2.921676 16 H 4.036829 4.166218 5.000231 3.479467 4.042627 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075995 1.801446 0.000000 9 C 3.146514 3.447939 4.036556 0.000000 10 H 3.448691 4.023583 4.165969 1.074252 0.000000 11 H 4.036234 4.164583 4.999998 1.076008 1.801373 12 C 2.676361 2.776837 3.479295 1.389296 2.127552 13 H 3.198889 2.921375 4.042416 2.121131 3.056430 14 C 2.020158 2.392402 2.456956 2.412645 2.706514 15 H 2.392244 3.106887 2.545692 2.706147 2.557445 16 H 2.456855 2.545809 2.631477 3.378701 3.757582 11 12 13 14 15 11 H 0.000000 12 C 2.129984 0.000000 13 H 2.436935 1.075865 0.000000 14 C 3.378531 1.389271 2.121112 0.000000 15 H 3.757173 2.127346 3.056312 1.074254 0.000000 16 H 4.251457 2.130219 2.437302 1.076005 1.801414 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 -0.978872 -1.204897 -0.256417 2 1 0 -0.825125 -1.277942 -1.317093 3 1 0 -1.304193 -2.123552 0.199687 4 6 0 -1.412416 0.002293 0.277432 5 1 0 -1.804167 0.003062 1.279437 6 6 0 -0.974887 1.207737 -0.256897 7 1 0 -0.820853 1.279230 -1.317634 8 1 0 -1.297410 2.127823 0.198279 9 6 0 0.975036 -1.207802 0.256449 10 1 0 0.821019 -1.280365 1.317124 11 1 0 1.297560 -2.127511 -0.199517 12 6 0 1.412349 -0.002052 -0.277468 13 1 0 1.804067 -0.002477 -1.279487 14 6 0 0.978837 1.204840 0.256903 15 1 0 0.824828 1.277077 1.317603 16 1 0 1.303991 2.123941 -0.198418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900154 4.0345815 2.4716303 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03222 -0.95528 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65467 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50788 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47894 -0.33721 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20686 0.27999 0.28796 0.30967 Alpha virt. eigenvalues -- 0.32789 0.33101 0.34117 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38817 0.41871 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57305 0.57360 0.87995 0.88837 0.89376 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98262 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12130 1.14702 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29575 1.31540 1.33172 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48820 1.61272 1.62727 1.67683 Alpha virt. eigenvalues -- 1.77726 1.95860 2.00068 2.28257 2.30802 Alpha virt. eigenvalues -- 2.75371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373198 0.397055 0.387632 0.438455 -0.042420 -0.112765 2 H 0.397055 0.474392 -0.024086 -0.049678 0.002275 0.000557 3 H 0.387632 -0.024086 0.471818 -0.044507 -0.002384 0.003386 4 C 0.438455 -0.049678 -0.044507 5.303740 0.407700 0.438427 5 H -0.042420 0.002275 -0.002384 0.407700 0.468837 -0.042412 6 C -0.112765 0.000557 0.003386 0.438427 -0.042412 5.373272 7 H 0.000553 0.001853 -0.000042 -0.049747 0.002277 0.397071 8 H 0.003384 -0.000042 -0.000062 -0.044476 -0.002382 0.387635 9 C 0.093342 -0.021026 -0.010553 -0.055839 0.000220 -0.018452 10 H -0.021026 0.000960 -0.000565 -0.006383 0.000397 0.000460 11 H -0.010554 -0.000565 -0.000292 0.001086 -0.000016 0.000187 12 C -0.055821 -0.006383 0.001086 -0.052735 0.000010 -0.055880 13 H 0.000220 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018437 0.000460 0.000187 -0.055832 0.000217 0.093320 15 H 0.000460 -0.000005 -0.000011 -0.006386 0.000398 -0.021007 16 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010555 7 8 9 10 11 12 1 C 0.000553 0.003384 0.093342 -0.021026 -0.010554 -0.055821 2 H 0.001853 -0.000042 -0.021026 0.000960 -0.000565 -0.006383 3 H -0.000042 -0.000062 -0.010553 -0.000565 -0.000292 0.001086 4 C -0.049747 -0.044476 -0.055839 -0.006383 0.001086 -0.052735 5 H 0.002277 -0.002382 0.000220 0.000397 -0.000016 0.000010 6 C 0.397071 0.387635 -0.018452 0.000460 0.000187 -0.055880 7 H 0.474450 -0.024082 0.000461 -0.000005 -0.000011 -0.006392 8 H -0.024082 0.471756 0.000187 -0.000011 0.000000 0.001085 9 C 0.000461 0.000187 5.373196 0.397062 0.387635 0.438459 10 H -0.000005 -0.000011 0.397062 0.474391 -0.024093 -0.049674 11 H -0.000011 0.000000 0.387635 -0.024093 0.471824 -0.044509 12 C -0.006392 0.001085 0.438459 -0.049674 -0.044509 5.303722 13 H 0.000398 -0.000016 -0.042409 0.002274 -0.002384 0.407701 14 C -0.021004 -0.010557 -0.112756 0.000556 0.003386 0.438440 15 H 0.000959 -0.000563 0.000556 0.001851 -0.000042 -0.049714 16 H -0.000563 -0.000293 0.003383 -0.000042 -0.000062 -0.044468 13 14 15 16 1 C 0.000220 -0.018437 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055832 -0.006386 0.001085 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 0.093320 -0.021007 -0.010555 7 H 0.000398 -0.021004 0.000959 -0.000563 8 H -0.000016 -0.010557 -0.000563 -0.000293 9 C -0.042409 -0.112756 0.000556 0.003383 10 H 0.002274 0.000556 0.001851 -0.000042 11 H -0.002384 0.003386 -0.000042 -0.000062 12 C 0.407701 0.438440 -0.049714 -0.044468 13 H 0.468802 -0.042412 0.002276 -0.002380 14 C -0.042412 5.373180 0.397064 0.387628 15 H 0.002276 0.397064 0.474406 -0.024086 16 H -0.002380 0.387628 -0.024086 0.471744 Mulliken charges: 1 1 C -0.433463 2 H 0.223848 3 H 0.218409 4 C -0.224921 5 H 0.207294 6 C -0.433461 7 H 0.223823 8 H 0.218436 9 C -0.433466 10 H 0.223848 11 H 0.218410 12 C -0.224927 13 H 0.207317 14 C -0.433440 15 H 0.223844 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008794 4 C -0.017628 6 C 0.008798 9 C 0.008792 12 C -0.017610 14 C 0.008853 Electronic spatial extent (au): = 569.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6404 ZZ= -36.8775 XY= 0.0140 XZ= -2.0242 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3242 ZZ= 2.0872 XY= 0.0140 XZ= -2.0242 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0070 ZZZ= -0.0003 XYY= 0.0004 XXY= 0.0019 XXZ= -0.0003 XZZ= 0.0000 YZZ= -0.0032 YYZ= 0.0013 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5942 YYYY= -308.2993 ZZZZ= -86.4842 XXXY= 0.0945 XXXZ= -13.2281 YYYX= 0.0294 YYYZ= 0.0183 ZZZX= -2.6485 ZZZY= 0.0052 XXYY= -111.4831 XXZZ= -73.4536 YYZZ= -68.8245 XXYZ= 0.0074 YYXZ= -4.0251 ZZXY= 0.0038 N-N= 2.317607359038D+02 E-N=-1.001862072601D+03 KE= 2.312266650773D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FTS|RHF|3-21G|C6H10|SFL10|10-Feb-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-1.2557408055,-0.3731631211,1.5042867814|H,-1.371216 0405,0.6798683376,1.6826004822|H,-2.1676636697,-0.9343349366,1.6104690 018|C,-0.0494874142,-0.9807826986,1.8298863498|H,-0.0217675752,-2.0545 685211,1.8906969159|C,1.1507787223,-0.302016718,1.6605576169|H,1.17947 66892,0.7553238979,1.8481973325|H,2.0728967544,-0.8085054958,1.8862387 813|C,-1.1285019693,-0.2495702794,-0.5080085743|H,-1.1582689403,-1.306 8766858,-0.6957159758|H,-2.0502824117,0.2576793598,-0.7334214974|C,0.0 720774478,0.428745359,-0.6772401228|H,0.0446979901,1.5025446526,-0.737 9912542|C,1.2780604815,-0.1793673897,-0.3518524601|H,1.3927172127,-1.2 325274266,-0.5299786215|H,2.1904562383,0.3810207858,-0.4580899755||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=6.398e-009|RMSF=2 .651e-005|Dipole=0.0001788,0.0000248,-0.0000541|Quadrupole=2.4439631,1 .901214,-4.3451771,-0.0121551,0.4294539,0.4445638|PG=C01 [X(C6H10)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:03:13 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\chairtsoptifreqfc1TSBerny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2557408055,-0.3731631211,1.5042867814 H,0,-1.3712160405,0.6798683376,1.6826004822 H,0,-2.1676636697,-0.9343349366,1.6104690018 C,0,-0.0494874142,-0.9807826986,1.8298863498 H,0,-0.0217675752,-2.0545685211,1.8906969159 C,0,1.1507787223,-0.302016718,1.6605576169 H,0,1.1794766892,0.7553238979,1.8481973325 H,0,2.0728967544,-0.8085054958,1.8862387813 C,0,-1.1285019693,-0.2495702794,-0.5080085743 H,0,-1.1582689403,-1.3068766858,-0.6957159758 H,0,-2.0502824117,0.2576793598,-0.7334214974 C,0,0.0720774478,0.428745359,-0.6772401228 H,0,0.0446979901,1.5025446526,-0.7379912542 C,0,1.2780604815,-0.1793673897,-0.3518524601 H,0,1.3927172127,-1.2325274266,-0.5299786215 H,0,2.1904562383,0.3810207858,-0.4580899755 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) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.5448 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 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) 2.0202 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.5458 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0743 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) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8128 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8904 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.439 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9867 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5789 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.86 calculate D2E/DX2 analytically ! ! A7 A(1,3,10) 69.5592 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1717 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5219 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1816 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.8609 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.0033 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 101.8596 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8147 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 96.463 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 100.5749 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 73.0018 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 96.4362 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 100.5775 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 101.8671 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8059 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8949 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.9873 calculate D2E/DX2 analytically ! ! A24 A(3,10,9) 73.0559 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1768 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.5247 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.177 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 101.8411 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 96.4526 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 100.5678 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.8776 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.0115 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8099 calculate D2E/DX2 analytically ! ! A34 A(7,16,14) 69.5369 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,10) 123.8543 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,10) -88.1279 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,10) 21.9005 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 164.4709 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -35.8682 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 18.0746 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 177.7354 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) -91.243 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) 68.4178 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -172.1785 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -56.4386 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 66.4494 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) -56.4304 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) 59.3095 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -177.8024 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) 66.4551 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) -177.805 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -54.9169 calculate D2E/DX2 analytically ! ! D19 D(1,3,10,9) -46.1184 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 35.8553 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) -177.7679 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) -68.4487 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -164.4858 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -18.109 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) 91.2102 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,16) -128.6231 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) 83.339 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,16) -21.2498 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 54.9742 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) -66.3781 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) 177.8756 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) -66.3685 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.2792 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.5329 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) 177.876 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.5237 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -59.2226 calculate D2E/DX2 analytically ! ! D38 D(6,7,16,14) 46.1927 calculate D2E/DX2 analytically ! ! D39 D(1,9,10,3) 21.2248 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,3) -83.3519 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,3) 128.6004 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -91.2359 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 68.4341 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 164.4754 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -35.8545 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 18.0847 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 177.7548 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -68.4513 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 35.8347 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) -177.7532 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 91.2187 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -164.4953 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -18.0832 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,7) -21.9209 calculate D2E/DX2 analytically ! ! D55 D(12,14,16,7) 88.0872 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,7) -123.8838 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 -1.255741 -0.373163 1.504287 2 1 0 -1.371216 0.679868 1.682600 3 1 0 -2.167664 -0.934335 1.610469 4 6 0 -0.049487 -0.980783 1.829886 5 1 0 -0.021768 -2.054569 1.890697 6 6 0 1.150779 -0.302017 1.660558 7 1 0 1.179477 0.755324 1.848197 8 1 0 2.072897 -0.808505 1.886239 9 6 0 -1.128502 -0.249570 -0.508009 10 1 0 -1.158269 -1.306877 -0.695716 11 1 0 -2.050282 0.257679 -0.733421 12 6 0 0.072077 0.428745 -0.677240 13 1 0 0.044698 1.502545 -0.737991 14 6 0 1.278060 -0.179367 -0.351852 15 1 0 1.392717 -1.232527 -0.529979 16 1 0 2.190456 0.381021 -0.458090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076007 1.801439 0.000000 4 C 1.389339 2.127539 2.130017 0.000000 5 H 2.121115 3.056380 2.436867 1.075864 0.000000 6 C 2.412637 2.706481 3.378520 1.389257 2.121148 7 H 2.705927 2.557176 3.756968 2.127147 3.056189 8 H 3.378644 3.757478 4.251380 2.130110 2.437275 9 C 2.020098 2.391973 2.456971 2.676695 3.199479 10 H 2.391931 3.106266 2.544829 2.777481 2.922364 11 H 2.456949 2.544904 2.632204 3.479586 4.043187 12 C 2.676793 2.777590 3.479661 2.878755 3.573507 13 H 3.199567 2.922477 4.043290 3.573483 4.423514 14 C 3.146897 3.449051 4.036545 2.676683 3.199212 15 H 3.448343 4.023940 4.164943 2.777101 2.921676 16 H 4.036829 4.166218 5.000231 3.479467 4.042627 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075995 1.801446 0.000000 9 C 3.146514 3.447939 4.036556 0.000000 10 H 3.448691 4.023583 4.165969 1.074252 0.000000 11 H 4.036234 4.164583 4.999998 1.076008 1.801373 12 C 2.676361 2.776837 3.479295 1.389296 2.127552 13 H 3.198889 2.921375 4.042416 2.121131 3.056430 14 C 2.020158 2.392402 2.456956 2.412645 2.706514 15 H 2.392244 3.106887 2.545692 2.706147 2.557445 16 H 2.456855 2.545809 2.631477 3.378701 3.757582 11 12 13 14 15 11 H 0.000000 12 C 2.129984 0.000000 13 H 2.436935 1.075865 0.000000 14 C 3.378531 1.389271 2.121112 0.000000 15 H 3.757173 2.127346 3.056312 1.074254 0.000000 16 H 4.251457 2.130219 2.437302 1.076005 1.801414 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 -0.978872 -1.204897 -0.256417 2 1 0 -0.825125 -1.277942 -1.317093 3 1 0 -1.304193 -2.123552 0.199687 4 6 0 -1.412416 0.002293 0.277432 5 1 0 -1.804167 0.003062 1.279437 6 6 0 -0.974887 1.207737 -0.256897 7 1 0 -0.820853 1.279230 -1.317634 8 1 0 -1.297410 2.127823 0.198279 9 6 0 0.975036 -1.207802 0.256449 10 1 0 0.821019 -1.280365 1.317124 11 1 0 1.297560 -2.127511 -0.199517 12 6 0 1.412349 -0.002052 -0.277468 13 1 0 1.804067 -0.002477 -1.279487 14 6 0 0.978837 1.204840 0.256903 15 1 0 0.824828 1.277077 1.317603 16 1 0 1.303991 2.123941 -0.198418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900154 4.0345815 2.4716303 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 231.7607359038 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\chairtsoptifreqfc1TSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322299 A.U. after 1 cycles NFock= 1 Conv=0.10D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-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= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.25D-12 7.05D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-13 1.95D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.08D-14 5.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-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= 8.24D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03222 -0.95528 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65467 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50788 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47894 -0.33721 -0.28101 Alpha virt. eigenvalues -- 0.14408 0.20686 0.27999 0.28796 0.30967 Alpha virt. eigenvalues -- 0.32789 0.33101 0.34117 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38456 0.38817 0.41871 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57305 0.57360 0.87995 0.88837 0.89376 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98262 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07489 1.09169 1.12130 1.14702 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29575 1.31540 1.33172 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48820 1.61272 1.62727 1.67683 Alpha virt. eigenvalues -- 1.77726 1.95860 2.00068 2.28257 2.30802 Alpha virt. eigenvalues -- 2.75371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373198 0.397055 0.387632 0.438455 -0.042420 -0.112765 2 H 0.397055 0.474392 -0.024086 -0.049678 0.002275 0.000557 3 H 0.387632 -0.024086 0.471818 -0.044507 -0.002384 0.003386 4 C 0.438455 -0.049678 -0.044507 5.303740 0.407700 0.438427 5 H -0.042420 0.002275 -0.002384 0.407700 0.468837 -0.042412 6 C -0.112765 0.000557 0.003386 0.438427 -0.042412 5.373272 7 H 0.000553 0.001853 -0.000042 -0.049747 0.002277 0.397071 8 H 0.003384 -0.000042 -0.000062 -0.044476 -0.002382 0.387635 9 C 0.093342 -0.021026 -0.010553 -0.055839 0.000220 -0.018452 10 H -0.021026 0.000960 -0.000565 -0.006383 0.000397 0.000460 11 H -0.010554 -0.000565 -0.000292 0.001086 -0.000016 0.000187 12 C -0.055821 -0.006383 0.001086 -0.052735 0.000010 -0.055880 13 H 0.000220 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018437 0.000460 0.000187 -0.055832 0.000217 0.093320 15 H 0.000460 -0.000005 -0.000011 -0.006386 0.000398 -0.021007 16 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010555 7 8 9 10 11 12 1 C 0.000553 0.003384 0.093342 -0.021026 -0.010554 -0.055821 2 H 0.001853 -0.000042 -0.021026 0.000960 -0.000565 -0.006383 3 H -0.000042 -0.000062 -0.010553 -0.000565 -0.000292 0.001086 4 C -0.049747 -0.044476 -0.055839 -0.006383 0.001086 -0.052735 5 H 0.002277 -0.002382 0.000220 0.000397 -0.000016 0.000010 6 C 0.397071 0.387635 -0.018452 0.000460 0.000187 -0.055880 7 H 0.474450 -0.024082 0.000461 -0.000005 -0.000011 -0.006392 8 H -0.024082 0.471756 0.000187 -0.000011 0.000000 0.001085 9 C 0.000461 0.000187 5.373196 0.397062 0.387635 0.438459 10 H -0.000005 -0.000011 0.397062 0.474391 -0.024093 -0.049674 11 H -0.000011 0.000000 0.387635 -0.024093 0.471824 -0.044509 12 C -0.006392 0.001085 0.438459 -0.049674 -0.044509 5.303722 13 H 0.000398 -0.000016 -0.042409 0.002274 -0.002384 0.407701 14 C -0.021004 -0.010557 -0.112756 0.000556 0.003386 0.438440 15 H 0.000959 -0.000563 0.000556 0.001851 -0.000042 -0.049714 16 H -0.000563 -0.000293 0.003383 -0.000042 -0.000062 -0.044468 13 14 15 16 1 C 0.000220 -0.018437 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055832 -0.006386 0.001085 5 H 0.000004 0.000217 0.000398 -0.000016 6 C 0.000217 0.093320 -0.021007 -0.010555 7 H 0.000398 -0.021004 0.000959 -0.000563 8 H -0.000016 -0.010557 -0.000563 -0.000293 9 C -0.042409 -0.112756 0.000556 0.003383 10 H 0.002274 0.000556 0.001851 -0.000042 11 H -0.002384 0.003386 -0.000042 -0.000062 12 C 0.407701 0.438440 -0.049714 -0.044468 13 H 0.468802 -0.042412 0.002276 -0.002380 14 C -0.042412 5.373180 0.397064 0.387628 15 H 0.002276 0.397064 0.474406 -0.024086 16 H -0.002380 0.387628 -0.024086 0.471744 Mulliken charges: 1 1 C -0.433463 2 H 0.223848 3 H 0.218409 4 C -0.224922 5 H 0.207294 6 C -0.433461 7 H 0.223823 8 H 0.218436 9 C -0.433466 10 H 0.223848 11 H 0.218410 12 C -0.224927 13 H 0.207317 14 C -0.433440 15 H 0.223844 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008794 4 C -0.017628 6 C 0.008798 9 C 0.008792 12 C -0.017610 14 C 0.008853 APT charges: 1 1 C 0.084385 2 H -0.009730 3 H 0.017985 4 C -0.212673 5 H 0.027400 6 C 0.084349 7 H -0.009777 8 H 0.018054 9 C 0.084280 10 H -0.009727 11 H 0.017996 12 C -0.212620 13 H 0.027411 14 C 0.084336 15 H -0.009736 16 H 0.018066 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092640 4 C -0.185273 6 C 0.092626 9 C 0.092549 12 C -0.185209 14 C 0.092666 Electronic spatial extent (au): = 569.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6404 ZZ= -36.8775 XY= 0.0140 XZ= -2.0242 YZ= 0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3242 ZZ= 2.0872 XY= 0.0140 XZ= -2.0242 YZ= 0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0070 ZZZ= -0.0003 XYY= 0.0004 XXY= 0.0019 XXZ= -0.0003 XZZ= 0.0000 YZZ= -0.0032 YYZ= 0.0013 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5942 YYYY= -308.2993 ZZZZ= -86.4842 XXXY= 0.0945 XXXZ= -13.2281 YYYX= 0.0294 YYYZ= 0.0183 ZZZX= -2.6485 ZZZY= 0.0052 XXYY= -111.4831 XXZZ= -73.4536 YYZZ= -68.8245 XXYZ= 0.0074 YYXZ= -4.0251 ZZXY= 0.0038 N-N= 2.317607359038D+02 E-N=-1.001862072634D+03 KE= 2.312266650826D+02 Exact polarizability: 64.162 0.014 70.941 -5.808 0.010 49.762 Approx polarizability: 63.874 0.012 69.188 -7.399 0.013 45.876 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 --- -817.9031 -3.9097 -0.0006 -0.0002 0.0003 2.6500 Low frequencies --- 4.5914 209.5598 396.1434 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0577619 2.5571590 0.4529114 Diagonal vibrational hyperpolarizability: 0.0158083 -0.0137893 -0.0000039 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 -- -817.9031 209.5598 396.1434 Red. masses -- 9.8848 2.2188 6.7679 Frc consts -- 3.8960 0.0574 0.6258 IR Inten -- 5.8736 1.5746 0.0000 Raman Activ -- 0.0000 0.0000 16.8741 Depolar (P) -- 0.5821 0.3238 0.3853 Depolar (U) -- 0.7359 0.4892 0.5562 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 -0.04 -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 0.24 -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 -0.04 -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 -- 419.2708 421.8655 496.9009 Red. masses -- 4.3768 1.9981 1.8039 Frc consts -- 0.4533 0.2095 0.2624 IR Inten -- 0.0003 6.3650 0.0000 Raman Activ -- 17.2041 0.0007 3.8830 Depolar (P) -- 0.7500 0.7499 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 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 0.25 0.23 0.04 -0.18 0.24 -0.09 0.03 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 0.25 -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 -- 528.0278 574.8366 876.1982 Red. masses -- 1.5773 2.6365 1.6031 Frc consts -- 0.2591 0.5133 0.7251 IR Inten -- 1.2958 0.0000 171.7527 Raman Activ -- 0.0000 36.2297 0.0183 Depolar (P) -- 0.7499 0.7496 0.7202 Depolar (U) -- 0.8571 0.8569 0.8373 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 0.03 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.35 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.38 0.03 0.12 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.13 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.31 0.00 0.17 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6375 905.4598 909.6974 Red. masses -- 1.3919 1.1817 1.1448 Frc consts -- 0.6302 0.5708 0.5582 IR Inten -- 0.3232 30.2177 0.0006 Raman Activ -- 9.7357 0.0000 0.7381 Depolar (P) -- 0.7220 0.7280 0.7500 Depolar (U) -- 0.8386 0.8426 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 8 1 -0.29 0.02 -0.15 0.42 0.02 0.17 0.21 -0.11 0.26 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.20 0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 16 1 0.32 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1956 1087.1205 1097.1331 Red. masses -- 1.2974 1.9484 1.2739 Frc consts -- 0.7940 1.3567 0.9034 IR Inten -- 3.4791 0.0000 38.3428 Raman Activ -- 0.0000 36.5248 0.0000 Depolar (P) -- 0.1164 0.1279 0.2384 Depolar (U) -- 0.2085 0.2268 0.3850 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 -0.24 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -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 0.01 -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 -0.18 -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 -0.24 -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 -- 1107.5115 1135.3038 1137.4121 Red. masses -- 1.0524 1.7021 1.0262 Frc consts -- 0.7605 1.2926 0.7822 IR Inten -- 0.0002 4.3415 2.7776 Raman Activ -- 3.5588 0.0000 0.0000 Depolar (P) -- 0.7500 0.6919 0.4659 Depolar (U) -- 0.8571 0.8179 0.6356 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 -0.25 0.16 0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 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 0.26 -0.09 -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 0.31 0.26 -0.09 -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 -0.27 -0.09 0.23 -0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0172 1222.0362 1247.5333 Red. masses -- 1.2569 1.1710 1.2330 Frc consts -- 1.0051 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0130 12.6707 7.7122 Depolar (P) -- 0.6660 0.0870 0.7500 Depolar (U) -- 0.7995 0.1601 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 0.07 -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 0.00 -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 0.03 -0.02 -0.01 0.34 -0.07 0.09 22 23 24 A A A Frequencies -- 1267.2997 1367.9978 1391.4516 Red. masses -- 1.3421 1.4596 1.8711 Frc consts -- 1.2700 1.6093 2.1344 IR Inten -- 6.1990 2.9529 0.0000 Raman Activ -- 0.0000 0.0002 23.8778 Depolar (P) -- 0.7119 0.3200 0.2112 Depolar (U) -- 0.8317 0.4848 0.3488 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 0.20 -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 -0.06 -0.20 -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 -- 1412.0467 1414.3489 1575.3184 Red. masses -- 1.3659 1.9606 1.4004 Frc consts -- 1.6046 2.3108 2.0475 IR Inten -- 0.0009 1.1699 4.9011 Raman Activ -- 26.0787 0.0210 0.0000 Depolar (P) -- 0.7500 0.7495 0.4920 Depolar (U) -- 0.8571 0.8568 0.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 3 1 -0.05 -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 -0.02 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 8 1 0.04 -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 0.02 -0.08 0.02 -0.01 -0.02 10 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 11 1 -0.05 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 0.02 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0397 1677.7554 1679.4510 Red. masses -- 1.2439 1.4321 1.2230 Frc consts -- 1.8904 2.3752 2.0325 IR Inten -- 0.0000 0.1994 11.4978 Raman Activ -- 18.2807 0.0004 0.0079 Depolar (P) -- 0.7500 0.7489 0.7471 Depolar (U) -- 0.8571 0.8564 0.8552 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 -0.08 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.33 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 -0.33 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 0.04 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.31 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 -0.32 0.04 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.31 31 32 33 A A A Frequencies -- 1680.7220 1731.9899 3299.0884 Red. masses -- 1.2184 2.5167 1.0605 Frc consts -- 2.0279 4.4481 6.8004 IR Inten -- 0.0049 0.0000 18.9480 Raman Activ -- 18.7724 3.3055 0.1370 Depolar (P) -- 0.7471 0.7500 0.7420 Depolar (U) -- 0.8552 0.8571 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 2 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.27 3 1 -0.05 0.15 0.32 -0.03 0.02 0.22 -0.11 -0.34 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 0.05 -0.03 -0.02 -0.11 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 0.30 0.16 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 10 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.27 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.34 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 0.04 -0.02 0.12 0.03 0.00 0.03 0.01 15 1 -0.08 -0.33 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.24 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.10 -0.30 0.16 34 35 36 A A A Frequencies -- 3299.5953 3303.8806 3305.9679 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7922 6.8394 6.8070 IR Inten -- 0.0536 0.0046 42.1933 Raman Activ -- 48.6110 148.4913 0.0134 Depolar (P) -- 0.7500 0.2707 0.3081 Depolar (U) -- 0.8571 0.4261 0.4711 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 0.10 0.30 -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 0.01 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 0.06 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.34 8 1 -0.11 0.34 0.18 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 0.10 -0.30 -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 0.01 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 -0.34 0.04 -0.01 -0.22 0.06 -0.02 -0.33 16 1 -0.12 -0.34 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7307 3319.3284 3372.3555 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0339 7.4686 IR Inten -- 26.6132 0.0003 6.2217 Raman Activ -- 0.0030 320.7220 0.0078 Depolar (P) -- 0.1699 0.1408 0.7269 Depolar (U) -- 0.2904 0.2468 0.8418 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 -0.05 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 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 8 1 -0.02 0.07 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 -0.22 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.08 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 0.04 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 -0.22 -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 -- 3377.9785 3378.3640 3382.8784 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4882 7.4989 IR Inten -- 0.0029 0.0011 43.3410 Raman Activ -- 124.7135 93.3520 0.0092 Depolar (P) -- 0.6440 0.7499 0.6700 Depolar (U) -- 0.7835 0.8570 0.8024 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 -0.35 0.05 -0.03 -0.37 -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 0.00 -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 0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 11 1 -0.09 0.28 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 0.36 -0.05 0.03 0.36 -0.06 0.03 0.36 16 1 -0.10 -0.30 0.14 -0.09 -0.27 0.13 -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 -- 393.18848 447.31807 730.18249 X 0.99990 0.00095 -0.01383 Y -0.00095 1.00000 0.00002 Z 0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19363 0.11862 Rotational constants (GHZ): 4.59002 4.03458 2.47163 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77194 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.96 603.24 606.97 714.93 (Kelvin) 759.71 827.06 1260.65 1261.28 1302.75 1308.85 1466.39 1564.12 1578.53 1593.46 1633.45 1636.48 1676.20 1758.24 1794.92 1823.36 1968.24 2001.99 2031.62 2034.93 2266.53 2310.73 2413.91 2416.35 2418.18 2491.94 4746.65 4747.38 4753.54 4756.54 4772.03 4775.77 4852.06 4860.15 4860.71 4867.20 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813786D-57 -57.089490 -131.453408 Total V=0 0.129345D+14 13.111749 30.190918 Vib (Bot) 0.217041D-69 -69.663458 -160.406039 Vib (Bot) 1 0.947946D+00 -0.023216 -0.053458 Vib (Bot) 2 0.451195D+00 -0.345635 -0.795855 Vib (Bot) 3 0.419030D+00 -0.377754 -0.869812 Vib (Bot) 4 0.415627D+00 -0.381296 -0.877967 Vib (Bot) 5 0.331665D+00 -0.479300 -1.103630 Vib (Bot) 6 0.303436D+00 -0.517933 -1.192585 Vib (Bot) 7 0.266457D+00 -0.574372 -1.322541 Vib (V=0) 0.344970D+01 0.537781 1.238286 Vib (V=0) 1 0.157173D+01 0.196377 0.452176 Vib (V=0) 2 0.117348D+01 0.069476 0.159975 Vib (V=0) 3 0.115237D+01 0.061592 0.141821 Vib (V=0) 4 0.115019D+01 0.060769 0.139926 Vib (V=0) 5 0.110000D+01 0.041393 0.095311 Vib (V=0) 6 0.108487D+01 0.035378 0.081461 Vib (V=0) 7 0.106657D+01 0.027989 0.064446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108171 11.761998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041849 0.000007479 0.000027869 2 1 0.000027626 0.000001880 0.000001764 3 1 -0.000004129 0.000015343 -0.000003427 4 6 -0.000043778 -0.000078472 -0.000042540 5 1 0.000005510 -0.000000284 0.000007590 6 6 -0.000024229 0.000033413 0.000078047 7 1 0.000017785 0.000013529 -0.000038509 8 1 -0.000000220 -0.000004085 -0.000006046 9 6 -0.000009125 -0.000021758 -0.000029064 10 1 0.000040993 0.000003848 -0.000001747 11 1 -0.000002695 -0.000006810 0.000009175 12 6 0.000007723 0.000064038 -0.000003924 13 1 -0.000001981 -0.000002619 -0.000007119 14 6 -0.000023552 -0.000035752 -0.000000432 15 1 -0.000012674 -0.000000713 0.000017043 16 1 -0.000019101 0.000010962 -0.000008680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078472 RMS 0.000026513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039576 RMS 0.000012080 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 0.01484 Eigenvalues --- 0.01548 0.01580 0.01849 0.02741 0.03334 Eigenvalues --- 0.03670 0.03746 0.04068 0.04722 0.04970 Eigenvalues --- 0.05271 0.05482 0.05896 0.05939 0.06595 Eigenvalues --- 0.06795 0.07691 0.08088 0.09387 0.13826 Eigenvalues --- 0.14506 0.14535 0.15828 0.33237 0.34774 Eigenvalues --- 0.35014 0.36127 0.36178 0.38751 0.38925 Eigenvalues --- 0.39300 0.39337 0.39598 0.39618 0.45041 Eigenvalues --- 0.51364 0.54311 Eigenvectors required to have negative eigenvalues: R10 R4 D41 D26 R14 1 -0.47745 0.47741 -0.16027 -0.16019 -0.13889 R7 R3 R16 R11 R5 1 0.13887 -0.13850 0.13847 -0.13330 0.13324 Angle between quadratic step and forces= 60.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045935 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.62547 -0.00004 0.00000 -0.00013 -0.00013 2.62534 R4 3.81743 0.00001 0.00000 0.00063 0.00063 3.81806 R5 4.80903 0.00000 0.00000 0.00157 0.00157 4.81060 R6 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R7 2.62531 0.00000 0.00000 0.00002 0.00002 2.62534 R8 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R9 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R10 3.81755 0.00001 0.00000 0.00052 0.00052 3.81806 R11 4.81088 -0.00001 0.00000 -0.00028 -0.00028 4.81061 R12 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R13 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R14 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R15 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R16 2.62534 -0.00002 0.00000 0.00000 0.00000 2.62534 R17 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R18 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03333 A1 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 A2 2.07503 0.00000 0.00000 -0.00028 -0.00028 2.07474 A3 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A4 2.07671 -0.00001 0.00000 0.00036 0.00036 2.07708 A5 1.75543 -0.00001 0.00000 -0.00015 -0.00015 1.75528 A6 1.77779 0.00001 0.00000 -0.00017 -0.00017 1.77762 A7 1.21404 0.00000 0.00000 -0.00040 -0.00040 1.21363 A8 2.06249 0.00002 0.00000 0.00034 0.00034 2.06283 A9 2.10350 -0.00003 0.00000 -0.00036 -0.00036 2.10314 A10 2.06266 0.00001 0.00000 0.00017 0.00017 2.06283 A11 2.07451 0.00003 0.00000 0.00023 0.00023 2.07474 A12 2.07700 -0.00001 0.00000 0.00008 0.00008 2.07708 A13 1.77779 -0.00001 0.00000 -0.00016 -0.00016 1.77762 A14 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A15 1.68360 -0.00001 0.00000 -0.00044 -0.00044 1.68316 A16 1.75536 0.00000 0.00000 -0.00008 -0.00008 1.75528 A17 1.27412 0.00001 0.00000 0.00039 0.00039 1.27451 A18 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A19 1.75541 0.00000 0.00000 -0.00012 -0.00012 1.75528 A20 1.77792 0.00000 0.00000 -0.00029 -0.00029 1.77762 A21 1.98629 0.00001 0.00000 0.00022 0.00022 1.98651 A22 2.07511 0.00000 0.00000 -0.00036 -0.00036 2.07474 A23 2.07672 -0.00001 0.00000 0.00035 0.00035 2.07707 A24 1.27507 0.00000 0.00000 -0.00056 -0.00056 1.27451 A25 2.06257 0.00002 0.00000 0.00025 0.00025 2.06283 A26 2.10355 -0.00003 0.00000 -0.00041 -0.00041 2.10314 A27 2.06258 0.00001 0.00000 0.00025 0.00025 2.06283 A28 1.77746 0.00001 0.00000 0.00016 0.00016 1.77762 A29 1.68342 -0.00001 0.00000 -0.00026 -0.00026 1.68316 A30 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A31 2.07481 0.00001 0.00000 -0.00006 -0.00006 2.07474 A32 2.07714 -0.00002 0.00000 -0.00007 -0.00007 2.07708 A33 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A34 1.21365 0.00000 0.00000 -0.00002 -0.00002 1.21363 D1 2.16167 0.00000 0.00000 0.00032 0.00032 2.16199 D2 -1.53812 0.00000 0.00000 0.00055 0.00055 -1.53757 D3 0.38224 0.00000 0.00000 0.00039 0.00039 0.38262 D4 2.87056 0.00000 0.00000 0.00048 0.00048 2.87104 D5 -0.62602 0.00000 0.00000 0.00099 0.00099 -0.62503 D6 0.31546 0.00000 0.00000 0.00010 0.00010 0.31556 D7 3.10207 0.00000 0.00000 0.00062 0.00062 3.10268 D8 -1.59249 0.00000 0.00000 0.00025 0.00025 -1.59224 D9 1.19412 0.00001 0.00000 0.00076 0.00076 1.19488 D10 -3.00508 -0.00002 0.00000 -0.00182 -0.00182 -3.00690 D11 -0.98504 -0.00001 0.00000 -0.00160 -0.00160 -0.98664 D12 1.15976 -0.00002 0.00000 -0.00137 -0.00137 1.15839 D13 -0.98490 -0.00001 0.00000 -0.00175 -0.00175 -0.98664 D14 1.03515 -0.00001 0.00000 -0.00153 -0.00153 1.03362 D15 -3.10324 -0.00001 0.00000 -0.00130 -0.00130 -3.10453 D16 1.15986 -0.00003 0.00000 -0.00147 -0.00147 1.15839 D17 -3.10328 -0.00002 0.00000 -0.00125 -0.00125 -3.10453 D18 -0.95848 -0.00002 0.00000 -0.00102 -0.00102 -0.95950 D19 -0.80492 -0.00002 0.00000 -0.00139 -0.00139 -0.80631 D20 0.62579 -0.00002 0.00000 -0.00076 -0.00076 0.62503 D21 -3.10264 0.00001 0.00000 -0.00005 -0.00005 -3.10268 D22 -1.19465 0.00000 0.00000 -0.00022 -0.00022 -1.19487 D23 -2.87082 -0.00001 0.00000 -0.00022 -0.00022 -2.87103 D24 -0.31606 0.00001 0.00000 0.00050 0.00050 -0.31556 D25 1.59192 0.00000 0.00000 0.00033 0.00033 1.59224 D26 -2.24490 0.00002 0.00000 0.00044 0.00044 -2.24446 D27 1.45454 0.00000 0.00000 -0.00024 -0.00024 1.45430 D28 -0.37088 0.00000 0.00000 0.00004 0.00004 -0.37084 D29 0.95948 0.00003 0.00000 0.00002 0.00002 0.95950 D30 -1.15852 0.00002 0.00000 0.00012 0.00012 -1.15839 D31 3.10451 0.00001 0.00000 0.00002 0.00002 3.10453 D32 -1.15835 0.00001 0.00000 -0.00004 -0.00004 -1.15839 D33 3.00684 0.00000 0.00000 0.00006 0.00006 3.00690 D34 0.98669 -0.00001 0.00000 -0.00004 -0.00004 0.98664 D35 3.10452 0.00001 0.00000 0.00001 0.00001 3.10453 D36 0.98653 0.00000 0.00000 0.00012 0.00012 0.98664 D37 -1.03363 0.00000 0.00000 0.00001 0.00001 -1.03362 D38 0.80622 0.00000 0.00000 0.00010 0.00010 0.80631 D39 0.37044 0.00000 0.00000 0.00039 0.00039 0.37084 D40 -1.45476 0.00000 0.00000 0.00047 0.00046 -1.45430 D41 2.24450 0.00000 0.00000 -0.00004 -0.00004 2.24446 D42 -1.59237 -0.00001 0.00000 0.00012 0.00012 -1.59224 D43 1.19440 -0.00001 0.00000 0.00047 0.00047 1.19487 D44 2.87064 -0.00001 0.00000 0.00040 0.00040 2.87104 D45 -0.62578 -0.00001 0.00000 0.00075 0.00075 -0.62503 D46 0.31564 -0.00001 0.00000 -0.00007 -0.00007 0.31556 D47 3.10241 -0.00001 0.00000 0.00028 0.00028 3.10268 D48 -1.19470 -0.00001 0.00000 -0.00017 -0.00017 -1.19487 D49 0.62543 -0.00001 0.00000 -0.00040 -0.00040 0.62503 D50 -3.10238 -0.00001 0.00000 -0.00031 -0.00031 -3.10268 D51 1.59207 0.00000 0.00000 0.00018 0.00018 1.59224 D52 -2.87098 0.00000 0.00000 -0.00005 -0.00005 -2.87103 D53 -0.31561 -0.00001 0.00000 0.00005 0.00005 -0.31556 D54 -0.38259 0.00000 0.00000 -0.00003 -0.00003 -0.38262 D55 1.53741 0.00001 0.00000 0.00016 0.00016 1.53758 D56 -2.16218 0.00001 0.00000 0.00019 0.00019 -2.16199 Item Value Threshold Converged? 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:03:20 2014.