Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7520. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt=(calcfc,noeigen) freq am1 geom=connectivity ------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34221 -1.34862 0.62991 C 2.54221 -1.34862 0.62991 C 1.67171 1.05951 0.62991 C -0.01979 -0.3472 0.63104 H -0.03108 -1.89532 -0.27329 H -0.03111 -1.89631 1.5325 H -0.6575 -0.16497 -0.27125 H -0.65591 -0.16539 1.53454 H 1.29062 2.11376 0.62994 H 2.92329 -2.40287 0.62991 C 2.52364 0.81576 1.87256 H 2.88655 1.35923 2.78192 C 2.99908 -0.50103 1.87286 H 3.62533 -0.68691 2.7824 H 3.19848 -1.05257 -0.61303 H 2.36458 1.25115 -0.61365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0649 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5723 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.4364 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.4364 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8746 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2825 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2285 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.8732 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 106.8923 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 117.1861 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 114.0919 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 92.2077 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 116.1168 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.8742 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.0651 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 117.1695 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 109.8724 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 92.2084 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 117.1901 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8733 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2294 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2827 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 139.8687 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 109.8738 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 110.2576 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 114.0917 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 135.652 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 110.2562 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9355 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 55.6448 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -76.6669 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 176.8952 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 44.5835 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 58.7508 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -65.5399 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 162.1484 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.075 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8061 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6876 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.688 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0431 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5495 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8056 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4633 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0431 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -58.361 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 121.699 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 179.9736 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 0.0336 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 74.5343 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -105.4057 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 179.9373 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -59.5745 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) 179.24 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 61.6755 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 76.5465 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -44.6389 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -162.2034 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -120.5163 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 59.4837 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) -0.027 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 179.973 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 103.3728 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -76.6272 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) 0.0447 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) -179.9553 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342214 -1.348623 0.629913 2 6 0 2.542214 -1.348623 0.629913 3 6 0 1.671708 1.059508 0.629913 4 6 0 -0.019794 -0.347196 0.631039 5 1 0 -0.031078 -1.895320 -0.273290 6 1 0 -0.031110 -1.896307 1.532500 7 1 0 -0.657501 -0.164974 -0.271245 8 1 0 -0.655905 -0.165387 1.534536 9 1 0 1.290620 2.113763 0.629945 10 1 0 2.923290 -2.402874 0.629915 11 6 0 2.523639 0.815764 1.872561 12 1 0 2.886553 1.359229 2.781918 13 6 0 2.999077 -0.501034 1.872861 14 1 0 3.625331 -0.686915 2.782396 15 1 0 3.198482 -1.052568 -0.613035 16 1 0 2.364577 1.251146 -0.613649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.750754 2.560640 0.000000 4 C 1.064850 2.750771 2.200000 0.000000 5 H 1.119821 2.781454 3.527926 1.792937 0.000000 6 H 1.119818 2.781478 3.528611 1.792346 1.805790 7 H 1.792356 3.528638 2.781485 1.119818 1.840246 8 H 1.792939 3.527939 2.781456 1.119821 2.579013 9 H 3.589929 3.681658 1.121018 2.788101 4.316881 10 H 2.788082 1.121010 3.681650 3.589924 3.130764 11 C 3.314719 2.495815 1.526228 3.059887 4.298980 12 H 4.293861 3.475939 2.489338 3.998127 5.332818 13 C 3.053235 1.572275 2.396273 3.267931 3.966338 14 H 3.981192 2.498836 3.391138 4.246255 4.915972 15 H 3.129030 1.436403 2.887356 3.521728 3.354953 16 H 3.520681 2.887352 1.436398 3.128765 3.969289 6 7 8 9 10 6 H 0.000000 7 H 2.577475 0.000000 8 H 1.840232 1.805782 0.000000 9 H 4.317666 3.130490 3.130778 0.000000 10 H 3.130455 4.317679 4.316865 4.802668 0.000000 11 C 3.741352 3.959471 3.344611 2.179273 3.473258 12 H 4.546681 4.919890 4.053323 2.783399 4.334268 13 C 3.353306 4.252140 3.685921 3.361671 2.273247 14 H 4.049003 5.285811 4.489780 4.234113 2.840871 15 H 3.968057 3.971555 4.500605 3.900076 1.855796 16 H 4.500192 3.354936 3.967944 1.855806 3.900061 11 12 13 14 15 11 C 0.000000 12 H 1.119817 0.000000 13 C 1.400000 2.073554 0.000000 14 H 2.073540 2.175430 1.119820 0.000000 15 H 3.181865 4.176095 2.554140 3.441635 0.000000 16 H 2.529051 3.437152 3.107324 4.108370 2.450000 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 -1.619404 0.489425 -0.235574 2 6 0 0.281826 1.317159 0.499397 3 6 0 0.374835 -1.241546 0.534750 4 6 0 -1.580326 -0.574620 -0.221924 5 1 0 -2.459497 0.855308 0.408145 6 1 0 -1.808901 0.856600 -1.276374 7 1 0 -2.392730 -0.983580 0.431331 8 1 0 -1.740530 -0.982207 -1.252558 9 1 0 0.415574 -2.361717 0.550202 10 1 0 0.241090 2.437322 0.483910 11 6 0 1.473474 -0.694911 -0.372749 12 1 0 2.305682 -1.061703 -1.026112 13 6 0 1.422234 0.704011 -0.392550 14 1 0 2.226070 1.112052 -1.056889 15 1 0 0.504819 1.289507 1.918116 16 1 0 0.592585 -1.158685 1.952127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8887458 2.9939426 2.2754306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8009514842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.593801536376 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0283 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.92D-02 Max=1.60D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.28D-03 Max=3.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.29D-04 Max=8.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.40D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.80D-05 Max=2.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.49D-06 Max=5.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.73D-07 Max=1.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.16D-07 Max=1.61D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.15D-08 Max=1.79D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=2.76D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40944 -1.24075 -0.97639 -0.87431 -0.73223 Alpha occ. eigenvalues -- -0.65549 -0.63008 -0.58597 -0.54889 -0.47718 Alpha occ. eigenvalues -- -0.45371 -0.44774 -0.40957 -0.39943 -0.37524 Alpha occ. eigenvalues -- -0.34198 -0.29889 Alpha virt. eigenvalues -- -0.01117 0.03462 0.07656 0.10427 0.11931 Alpha virt. eigenvalues -- 0.12566 0.14958 0.16043 0.17021 0.17770 Alpha virt. eigenvalues -- 0.17893 0.18218 0.18585 0.20104 0.21258 Alpha virt. eigenvalues -- 0.21865 0.22468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127743 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.119422 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.926221 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.925309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.926338 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.925328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.953357 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.943512 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.190150 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855542 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.187781 0.000000 0.000000 0.000000 14 H 0.000000 0.866172 0.000000 0.000000 15 H 0.000000 0.000000 0.907143 0.000000 16 H 0.000000 0.000000 0.000000 0.898266 Mulliken charges: 1 1 C -0.127743 2 C -0.119422 3 C -0.124831 4 C -0.122887 5 H 0.073779 6 H 0.074691 7 H 0.073662 8 H 0.074672 9 H 0.046643 10 H 0.056488 11 C -0.190150 12 H 0.144458 13 C -0.187781 14 H 0.133828 15 H 0.092857 16 H 0.101734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020727 2 C 0.029924 3 C 0.023547 4 C 0.025448 11 C -0.045693 13 C -0.053953 APT charges: 1 1 C -0.127743 2 C -0.119422 3 C -0.124831 4 C -0.122887 5 H 0.073779 6 H 0.074691 7 H 0.073662 8 H 0.074672 9 H 0.046643 10 H 0.056488 11 C -0.190150 12 H 0.144458 13 C -0.187781 14 H 0.133828 15 H 0.092857 16 H 0.101734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020727 2 C 0.029924 3 C 0.023547 4 C 0.025448 11 C -0.045693 13 C -0.053953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0789 Y= 0.0664 Z= 0.0738 Tot= 0.1268 N-N= 1.388009514842D+02 E-N=-2.336978362283D+02 KE=-2.100187860234D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.282 -0.655 64.270 -0.673 0.171 45.759 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 0.279785553 -0.713075164 -0.003574363 2 6 0.078594180 0.020187453 0.011878453 3 6 0.056343407 0.061602905 -0.000082101 4 6 -0.241449731 0.726290548 -0.001871614 5 1 0.031466111 -0.036130034 -0.011745670 6 1 0.031822314 -0.036406239 0.011676636 7 1 0.001124451 0.048133237 -0.011720205 8 1 0.001318160 0.048307043 0.011691301 9 1 -0.013506565 -0.016185925 0.004508853 10 1 -0.018836566 0.008919966 0.010784476 11 6 -0.015820770 -0.063542948 -0.077064402 12 1 -0.025828335 0.013430590 -0.021395527 13 6 -0.041797978 0.006143598 -0.079517205 14 1 -0.010843823 -0.026451891 -0.020361477 15 1 -0.063172914 -0.001942912 0.088273392 16 1 -0.049197493 -0.039280227 0.088519452 ------------------------------------------------------------------- Cartesian Forces: Max 0.726290548 RMS 0.160829357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.809617181 RMS 0.092773361 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09979 -0.01036 0.00113 0.00418 0.00473 Eigenvalues --- 0.00819 0.01325 0.01477 0.02055 0.02091 Eigenvalues --- 0.02223 0.02453 0.02501 0.03075 0.03230 Eigenvalues --- 0.03599 0.04083 0.04522 0.05059 0.05601 Eigenvalues --- 0.05945 0.07169 0.07331 0.09311 0.09572 Eigenvalues --- 0.10154 0.10633 0.11431 0.16311 0.18228 Eigenvalues --- 0.19802 0.25175 0.31440 0.31699 0.32138 Eigenvalues --- 0.32354 0.32403 0.33341 0.35053 0.35193 Eigenvalues --- 0.61728 1.97267 RFO step: Lambda=-4.22503653D-01 EMin=-9.97911766D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04248224 RMS(Int)= 0.00200665 Iteration 2 RMS(Cart)= 0.00273838 RMS(Int)= 0.00030990 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00030989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.06561 0.00000 -0.10992 -0.10944 4.04796 R2 2.01228 0.80962 0.00000 0.11143 0.11169 2.12397 R3 2.11616 0.01662 0.00000 -0.00235 -0.00235 2.11381 R4 2.11615 0.01661 0.00000 0.00010 0.00010 2.11625 R5 2.11840 -0.01479 0.00000 -0.00618 -0.00618 2.11222 R6 2.97117 -0.10198 0.00000 -0.01886 -0.01847 2.95270 R7 2.71441 -0.10565 0.00000 -0.06416 -0.06416 2.65025 R8 4.15740 -0.06930 0.00000 -0.21832 -0.21860 3.93880 R9 2.11842 -0.01063 0.00000 -0.00365 -0.00365 2.11477 R10 2.88415 -0.08327 0.00000 -0.00434 -0.00497 2.87919 R11 2.71440 -0.10561 0.00000 -0.06454 -0.06454 2.64986 R12 2.11615 0.01664 0.00000 0.00195 0.00195 2.11810 R13 2.11615 0.01653 0.00000 -0.00008 -0.00008 2.11607 R14 2.11615 -0.01923 0.00000 -0.00708 -0.00708 2.10907 R15 2.64562 0.02033 0.00000 -0.02224 -0.02253 2.62309 R16 2.11615 -0.01821 0.00000 -0.00714 -0.00714 2.10901 A1 1.91767 -0.06125 0.00000 -0.03896 -0.03851 1.87916 A2 1.91065 -0.00671 0.00000 0.02468 0.02481 1.93546 A3 1.91068 -0.01013 0.00000 0.01438 0.01364 1.92432 A4 1.92479 0.06024 0.00000 0.01139 0.01123 1.93602 A5 1.92385 0.03042 0.00000 -0.00379 -0.00351 1.92034 A6 1.87569 -0.01168 0.00000 -0.00645 -0.00662 1.86907 A7 1.91765 -0.02832 0.00000 -0.00041 -0.00040 1.91725 A8 1.86562 0.00732 0.00000 0.00117 0.00155 1.86718 A9 2.04528 0.00328 0.00000 -0.00454 -0.00493 2.04035 A10 1.99128 0.01798 0.00000 0.00809 0.00762 1.99889 A11 1.60933 0.01655 0.00000 0.00989 0.00999 1.61932 A12 2.02662 -0.01679 0.00000 -0.01208 -0.01195 2.01467 A13 1.91767 -0.02821 0.00000 0.00194 0.00238 1.92005 A14 1.90355 -0.00444 0.00000 -0.00513 -0.00563 1.89792 A15 2.04499 0.00705 0.00000 0.00437 0.00424 2.04923 A16 1.91763 0.02921 0.00000 0.00425 0.00435 1.92198 A17 1.60934 0.01356 0.00000 0.00377 0.00368 1.61302 A18 2.04535 -0.01375 0.00000 -0.00660 -0.00631 2.03904 A19 1.91765 -0.06428 0.00000 0.04562 0.04537 1.96302 A20 1.92387 0.06366 0.00000 -0.00245 -0.00214 1.92172 A21 1.92480 0.02889 0.00000 0.00379 0.00411 1.92890 A22 1.91069 -0.01005 0.00000 -0.02327 -0.02369 1.88700 A23 1.91065 -0.00510 0.00000 -0.02139 -0.02157 1.88908 A24 1.87568 -0.01215 0.00000 -0.00401 -0.00448 1.87120 A25 2.44117 -0.06397 0.00000 -0.03262 -0.03237 2.40880 A26 1.91766 0.06462 0.00000 0.01737 0.01688 1.93454 A27 1.92436 -0.00066 0.00000 0.01524 0.01548 1.93984 A28 1.99128 0.05431 0.00000 0.00380 0.00429 1.99557 A29 2.36757 -0.05816 0.00000 -0.02052 -0.02078 2.34680 A30 1.92433 0.00383 0.00000 0.01672 0.01645 1.94079 D1 3.14047 -0.02318 0.00000 -0.02494 -0.02452 3.11594 D2 0.97119 -0.03259 0.00000 -0.03538 -0.03466 0.93653 D3 -1.33809 -0.01863 0.00000 -0.01530 -0.01495 -1.35304 D4 -1.02650 0.00831 0.00000 -0.01977 -0.01980 -1.04630 D5 3.08740 -0.00110 0.00000 -0.03021 -0.02993 3.05747 D6 0.77813 0.01286 0.00000 -0.01013 -0.01023 0.76790 D7 1.02539 -0.01565 0.00000 -0.00479 -0.00461 1.02079 D8 -1.14389 -0.02506 0.00000 -0.01522 -0.01474 -1.15863 D9 2.83002 -0.01110 0.00000 0.00486 0.00497 2.83499 D10 0.00131 0.00393 0.00000 0.03028 0.03068 0.03199 D11 2.10846 -0.00921 0.00000 0.02915 0.02926 2.13772 D12 -2.10640 0.03323 0.00000 0.02503 0.02494 -2.08146 D13 -2.10640 0.01320 0.00000 0.01742 0.01779 -2.08861 D14 0.00075 0.00006 0.00000 0.01630 0.01637 0.01712 D15 2.06908 0.04251 0.00000 0.01217 0.01205 2.08113 D16 2.10846 -0.02862 0.00000 0.02066 0.02120 2.12966 D17 -2.06757 -0.04177 0.00000 0.01953 0.01978 -2.04779 D18 0.00075 0.00068 0.00000 0.01541 0.01546 0.01621 D19 -1.01859 -0.04006 0.00000 0.00252 0.00288 -1.01571 D20 2.12405 -0.01366 0.00000 0.01174 0.01168 2.13573 D21 3.14113 -0.02084 0.00000 -0.00291 -0.00260 3.13854 D22 0.00059 0.00557 0.00000 0.00631 0.00620 0.00679 D23 1.30087 -0.04307 0.00000 -0.01329 -0.01278 1.28808 D24 -1.83968 -0.01667 0.00000 -0.00407 -0.00399 -1.84366 D25 3.14050 0.02254 0.00000 -0.01097 -0.01115 3.12935 D26 1.02541 -0.00919 0.00000 -0.02197 -0.02165 1.00376 D27 -1.02647 0.01436 0.00000 0.00895 0.00873 -1.01775 D28 -1.03977 0.03832 0.00000 -0.00775 -0.00786 -1.04763 D29 3.12833 0.00660 0.00000 -0.01875 -0.01836 3.10997 D30 1.07644 0.03014 0.00000 0.01217 0.01202 1.08846 D31 1.33599 0.01973 0.00000 -0.01895 -0.01926 1.31673 D32 -0.77910 -0.01200 0.00000 -0.02994 -0.02976 -0.80886 D33 -2.83098 0.01155 0.00000 0.00098 0.00061 -2.83037 D34 -2.10341 0.01100 0.00000 -0.01034 -0.01070 -2.11411 D35 1.03819 0.03992 0.00000 -0.01641 -0.01708 1.02110 D36 -0.00047 -0.00848 0.00000 -0.00855 -0.00863 -0.00910 D37 3.14112 0.02045 0.00000 -0.01461 -0.01501 3.12611 D38 1.80420 0.01932 0.00000 -0.00457 -0.00459 1.79961 D39 -1.33740 0.04825 0.00000 -0.01063 -0.01097 -1.34836 D40 0.00078 -0.00044 0.00000 0.01511 0.01512 0.01590 D41 3.14159 -0.02016 0.00000 0.00822 0.00837 -3.13323 D42 -3.14081 0.01943 0.00000 0.01094 0.01055 -3.13027 D43 0.00000 -0.00029 0.00000 0.00405 0.00379 0.00379 Item Value Threshold Converged? Maximum Force 0.809617 0.000450 NO RMS Force 0.092773 0.000300 NO Maximum Displacement 0.157721 0.001800 NO RMS Displacement 0.044466 0.001200 NO Predicted change in Energy=-1.260740D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388181 -1.373179 0.618639 2 6 0 2.530176 -1.366861 0.637439 3 6 0 1.632388 1.045618 0.623056 4 6 0 0.043703 -0.303528 0.640048 5 1 0 -0.001253 -1.900241 -0.287874 6 1 0 -0.005770 -1.920932 1.512442 7 1 0 -0.604690 -0.089676 -0.248859 8 1 0 -0.572443 -0.107847 1.554364 9 1 0 1.243740 2.095011 0.632287 10 1 0 2.912782 -2.417060 0.643779 11 6 0 2.499081 0.796850 1.851192 12 1 0 2.855927 1.364377 2.743487 13 6 0 2.973230 -0.507661 1.864996 14 1 0 3.602054 -0.698981 2.766952 15 1 0 3.174530 -1.067012 -0.571599 16 1 0 2.300682 1.240713 -0.594161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142087 0.000000 3 C 2.720046 2.574157 0.000000 4 C 1.123955 2.704299 2.084324 0.000000 5 H 1.118579 2.747514 3.489507 1.847309 0.000000 6 H 1.119872 2.739279 3.503568 1.838345 1.800440 7 H 1.840034 3.499159 2.655870 1.120849 1.908875 8 H 1.843758 3.471616 2.656896 1.119777 2.633016 9 H 3.572185 3.693169 1.119088 2.682002 4.284709 10 H 2.732020 1.117741 3.691879 3.563516 3.102689 11 C 3.268656 2.481090 1.523600 2.950692 4.254594 12 H 4.254287 3.464276 2.468781 3.887798 5.292481 13 C 2.997500 1.562503 2.398530 3.181870 3.927044 14 H 3.924127 2.475845 3.394039 4.164369 4.874300 15 H 3.045348 1.402453 2.875518 3.442829 3.295507 16 H 3.458463 2.892913 1.402246 3.000317 3.906187 6 7 8 9 10 6 H 0.000000 7 H 2.610437 0.000000 8 H 1.900040 1.803603 0.000000 9 H 4.296945 2.994322 3.000221 0.000000 10 H 3.085234 4.311164 4.278835 4.810885 0.000000 11 C 3.711518 3.850913 3.215718 2.178722 3.458065 12 H 4.527476 4.800445 3.916016 2.755021 4.325652 13 C 3.316032 4.176674 3.581640 3.359257 2.267339 14 H 4.010406 5.211820 4.387053 4.233773 2.816870 15 H 3.897013 3.916868 4.413561 3.895597 1.835288 16 H 4.444490 3.214086 3.832704 1.830608 3.909790 11 12 13 14 15 11 C 0.000000 12 H 1.116072 0.000000 13 C 1.388078 2.071240 0.000000 14 H 2.071879 2.194243 1.116041 0.000000 15 H 3.130516 4.123464 2.508065 3.385874 0.000000 16 H 2.493216 3.385776 3.091373 4.093051 2.467734 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 -1.589304 0.520735 -0.234204 2 6 0 0.258631 1.323950 0.492789 3 6 0 0.333021 -1.248969 0.521747 4 6 0 -1.499968 -0.599650 -0.228547 5 1 0 -2.447213 0.856313 0.400302 6 1 0 -1.787474 0.884424 -1.274672 7 1 0 -2.312431 -1.047798 0.400236 8 1 0 -1.619161 -1.008118 -1.264331 9 1 0 0.372760 -2.367351 0.520623 10 1 0 0.219223 2.440888 0.477258 11 6 0 1.446983 -0.684040 -0.350778 12 1 0 2.285885 -1.069476 -0.977914 13 6 0 1.399290 0.702989 -0.375958 14 1 0 2.207760 1.122961 -1.020588 15 1 0 0.466884 1.282502 1.879074 16 1 0 0.521848 -1.184429 1.909722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8772194 3.1565043 2.3415229 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5122105660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001923 0.005696 -0.001054 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.467510800467 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0222 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 0.219923804 -0.553759450 -0.012750380 2 6 0.055293047 0.016497331 0.002018556 3 6 0.035511825 0.045999735 -0.009237292 4 6 -0.150405694 0.585404174 0.005938040 5 1 0.026612147 -0.028666700 -0.009132367 6 1 0.026981565 -0.030347153 0.007915786 7 1 0.002769256 0.038578376 -0.007625178 8 1 0.003552576 0.038673489 0.008658898 9 1 -0.013497830 -0.014520827 0.005465262 10 1 -0.018013150 0.006705355 0.011179838 11 6 -0.012802055 -0.060103788 -0.063938878 12 1 -0.022728595 0.013502905 -0.020126007 13 6 -0.038133496 0.007873682 -0.069261078 14 1 -0.008138206 -0.024822271 -0.018909664 15 1 -0.061112837 -0.002313800 0.084443872 16 1 -0.045812357 -0.038701061 0.085360594 ------------------------------------------------------------------- Cartesian Forces: Max 0.585404174 RMS 0.126884543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.627496927 RMS 0.073532841 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.26D-01 DEPred=-1.26D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5773D-01 Trust test= 1.00D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06583233 RMS(Int)= 0.02461726 Iteration 2 RMS(Cart)= 0.03162864 RMS(Int)= 0.00258673 Iteration 3 RMS(Cart)= 0.00248235 RMS(Int)= 0.00188540 Iteration 4 RMS(Cart)= 0.00000878 RMS(Int)= 0.00188540 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04796 -0.07577 -0.21888 0.00000 -0.21609 3.83187 R2 2.12397 0.62750 0.22339 0.00000 0.22502 2.34899 R3 2.11381 0.01164 -0.00470 0.00000 -0.00470 2.10911 R4 2.11625 0.01167 0.00021 0.00000 0.00021 2.11646 R5 2.11222 -0.01240 -0.01236 0.00000 -0.01236 2.09987 R6 2.95270 -0.08852 -0.03693 0.00000 -0.03475 2.91795 R7 2.65025 -0.10137 -0.12831 0.00000 -0.12831 2.52194 R8 3.93880 -0.08426 -0.43719 0.00000 -0.43839 3.50041 R9 2.11477 -0.00888 -0.00729 0.00000 -0.00729 2.10748 R10 2.87919 -0.07237 -0.00993 0.00000 -0.01387 2.86531 R11 2.64986 -0.10132 -0.12908 0.00000 -0.12908 2.52079 R12 2.11810 0.01181 0.00390 0.00000 0.00390 2.12199 R13 2.11607 0.01187 -0.00016 0.00000 -0.00016 2.11591 R14 2.10907 -0.01649 -0.01415 0.00000 -0.01415 2.09492 R15 2.62309 0.01449 -0.04506 0.00000 -0.04715 2.57594 R16 2.10901 -0.01561 -0.01428 0.00000 -0.01428 2.09473 A1 1.87916 -0.04478 -0.07702 0.00000 -0.07381 1.80535 A2 1.93546 -0.00609 0.04963 0.00000 0.05022 1.98568 A3 1.92432 -0.01088 0.02727 0.00000 0.02276 1.94708 A4 1.93602 0.04739 0.02245 0.00000 0.02094 1.95695 A5 1.92034 0.02355 -0.00702 0.00000 -0.00525 1.91509 A6 1.86907 -0.00810 -0.01324 0.00000 -0.01409 1.85499 A7 1.91725 -0.02395 -0.00079 0.00000 -0.00056 1.91669 A8 1.86718 0.00797 0.00310 0.00000 0.00523 1.87241 A9 2.04035 -0.00045 -0.00986 0.00000 -0.01219 2.02816 A10 1.99889 0.01434 0.01523 0.00000 0.01227 2.01116 A11 1.61932 0.01624 0.01998 0.00000 0.02054 1.63985 A12 2.01467 -0.01427 -0.02390 0.00000 -0.02284 1.99183 A13 1.92005 -0.02192 0.00476 0.00000 0.00725 1.92730 A14 1.89792 -0.00693 -0.01125 0.00000 -0.01391 1.88401 A15 2.04923 0.00436 0.00848 0.00000 0.00755 2.05679 A16 1.92198 0.02631 0.00870 0.00000 0.00926 1.93125 A17 1.61302 0.01290 0.00736 0.00000 0.00685 1.61987 A18 2.03904 -0.01049 -0.01262 0.00000 -0.01109 2.02795 A19 1.96302 -0.05135 0.09074 0.00000 0.08894 2.05196 A20 1.92172 0.05174 -0.00429 0.00000 -0.00238 1.91934 A21 1.92890 0.02371 0.00821 0.00000 0.00992 1.93882 A22 1.88700 -0.00950 -0.04738 0.00000 -0.04960 1.83740 A23 1.88908 -0.00438 -0.04314 0.00000 -0.04409 1.84500 A24 1.87120 -0.00996 -0.00897 0.00000 -0.01180 1.85940 A25 2.40880 -0.05599 -0.06475 0.00000 -0.06307 2.34573 A26 1.93454 0.05177 0.03376 0.00000 0.03037 1.96491 A27 1.93984 0.00432 0.03096 0.00000 0.03255 1.97239 A28 1.99557 0.04478 0.00858 0.00000 0.01133 2.00689 A29 2.34680 -0.05174 -0.04156 0.00000 -0.04299 2.30381 A30 1.94079 0.00682 0.03291 0.00000 0.03147 1.97226 D1 3.11594 -0.01887 -0.04905 0.00000 -0.04618 3.06976 D2 0.93653 -0.02681 -0.06931 0.00000 -0.06448 0.87205 D3 -1.35304 -0.01384 -0.02990 0.00000 -0.02748 -1.38052 D4 -1.04630 0.00696 -0.03960 0.00000 -0.03964 -1.08594 D5 3.05747 -0.00098 -0.05986 0.00000 -0.05794 2.99954 D6 0.76790 0.01199 -0.02045 0.00000 -0.02093 0.74697 D7 1.02079 -0.01379 -0.00922 0.00000 -0.00835 1.01244 D8 -1.15863 -0.02174 -0.02948 0.00000 -0.02664 -1.18527 D9 2.83499 -0.00877 0.00993 0.00000 0.01036 2.84534 D10 0.03199 0.00364 0.06136 0.00000 0.06373 0.09572 D11 2.13772 -0.00680 0.05852 0.00000 0.05925 2.19697 D12 -2.08146 0.02770 0.04988 0.00000 0.04931 -2.03215 D13 -2.08861 0.01115 0.03558 0.00000 0.03771 -2.05090 D14 0.01712 0.00071 0.03274 0.00000 0.03323 0.05035 D15 2.08113 0.03521 0.02410 0.00000 0.02329 2.10442 D16 2.12966 -0.02306 0.04241 0.00000 0.04557 2.17522 D17 -2.04779 -0.03350 0.03957 0.00000 0.04109 -2.00670 D18 0.01621 0.00100 0.03093 0.00000 0.03115 0.04736 D19 -1.01571 -0.02999 0.00577 0.00000 0.00813 -1.00758 D20 2.13573 -0.01000 0.02336 0.00000 0.02315 2.15888 D21 3.13854 -0.01453 -0.00519 0.00000 -0.00311 3.13542 D22 0.00679 0.00547 0.01240 0.00000 0.01190 0.01869 D23 1.28808 -0.03531 -0.02557 0.00000 -0.02250 1.26559 D24 -1.84366 -0.01532 -0.00798 0.00000 -0.00748 -1.85114 D25 3.12935 0.01864 -0.02229 0.00000 -0.02331 3.10604 D26 1.00376 -0.00696 -0.04330 0.00000 -0.04130 0.96246 D27 -1.01775 0.01203 0.01746 0.00000 0.01604 -1.00171 D28 -1.04763 0.03321 -0.01572 0.00000 -0.01628 -1.06392 D29 3.10997 0.00761 -0.03673 0.00000 -0.03427 3.07570 D30 1.08846 0.02659 0.02403 0.00000 0.02307 1.11152 D31 1.31673 0.01421 -0.03852 0.00000 -0.04030 1.27643 D32 -0.80886 -0.01139 -0.05953 0.00000 -0.05828 -0.86714 D33 -2.83037 0.00760 0.00123 0.00000 -0.00095 -2.83132 D34 -2.11411 0.00650 -0.02141 0.00000 -0.02352 -2.13763 D35 1.02110 0.02814 -0.03416 0.00000 -0.03792 0.98318 D36 -0.00910 -0.00868 -0.01726 0.00000 -0.01776 -0.02686 D37 3.12611 0.01297 -0.03001 0.00000 -0.03216 3.09395 D38 1.79961 0.01793 -0.00917 0.00000 -0.00935 1.79026 D39 -1.34836 0.03957 -0.02193 0.00000 -0.02376 -1.37212 D40 0.01590 -0.00045 0.03024 0.00000 0.03035 0.04625 D41 -3.13323 -0.01616 0.01673 0.00000 0.01782 -3.11541 D42 -3.13027 0.01478 0.02109 0.00000 0.01879 -3.11147 D43 0.00379 -0.00093 0.00758 0.00000 0.00626 0.01005 Item Value Threshold Converged? Maximum Force 0.627497 0.000450 NO RMS Force 0.073533 0.000300 NO Maximum Displacement 0.325436 0.001800 NO RMS Displacement 0.089251 0.001200 NO Predicted change in Energy=-2.006068D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476647 -1.420549 0.593332 2 6 0 2.503473 -1.401825 0.651137 3 6 0 1.555681 1.017245 0.612541 4 6 0 0.174679 -0.216445 0.657153 5 1 0 0.057064 -1.911470 -0.316948 6 1 0 0.044902 -1.965613 1.471319 7 1 0 -0.494362 0.057221 -0.202160 8 1 0 -0.400230 0.005691 1.591948 9 1 0 1.150677 2.055978 0.639747 10 1 0 2.889338 -2.443616 0.674598 11 6 0 2.450304 0.760548 1.809536 12 1 0 2.793552 1.373655 2.666994 13 6 0 2.920102 -0.518511 1.847155 14 1 0 3.553686 -0.721344 2.733813 15 1 0 3.122866 -1.099926 -0.491770 16 1 0 2.173936 1.218552 -0.552208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.027737 0.000000 3 C 2.665994 2.598404 0.000000 4 C 1.243030 2.613129 1.852336 0.000000 5 H 1.116093 2.679896 3.418651 1.958524 0.000000 6 H 1.119982 2.652381 3.452158 1.933725 1.789127 7 H 1.938935 3.441504 2.405839 1.122911 2.047680 8 H 1.949438 3.361208 2.409993 1.119690 2.743813 9 H 3.541569 3.713030 1.115228 2.473214 4.225151 10 H 2.621897 1.111202 3.709455 3.511405 3.047641 11 C 3.183026 2.453685 1.516259 2.731478 4.170037 12 H 4.180395 3.442545 2.424898 3.664202 5.213859 13 C 2.890711 1.544112 2.396761 3.007439 3.849761 14 H 3.812967 2.429721 3.393304 3.998141 4.790606 15 H 2.877971 1.334551 2.856219 3.285174 3.176209 16 H 3.340345 2.902243 1.333943 2.742043 3.785965 6 7 8 9 10 6 H 0.000000 7 H 2.680148 0.000000 8 H 2.024533 1.797315 0.000000 9 H 4.252934 2.722130 2.741473 0.000000 10 H 2.992334 4.297943 4.202606 4.823952 0.000000 11 C 3.651343 3.634920 2.956805 2.176138 3.427463 12 H 4.487252 4.558006 3.636934 2.697098 4.307015 13 C 3.240698 4.023645 3.371130 3.349133 2.254299 14 H 3.931115 5.060908 4.179221 4.227657 2.765493 15 H 3.751932 3.808831 4.239867 3.889677 1.794563 16 H 4.332014 2.931047 3.562971 1.780196 3.927891 11 12 13 14 15 11 C 0.000000 12 H 1.108582 0.000000 13 C 1.363127 2.066022 0.000000 14 H 2.065852 2.229639 1.108483 0.000000 15 H 3.034750 4.025524 2.418621 3.276174 0.000000 16 H 2.421566 3.281957 3.054684 4.057689 2.505885 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 -1.540038 0.562783 -0.233742 2 6 0 0.193557 1.339419 0.475623 3 6 0 0.266338 -1.257901 0.494022 4 6 0 -1.327907 -0.662008 -0.237036 5 1 0 -2.436034 0.832578 0.374589 6 1 0 -1.751483 0.912627 -1.276459 7 1 0 -2.133540 -1.192305 0.338002 8 1 0 -1.356354 -1.072972 -1.278191 9 1 0 0.316740 -2.371545 0.462538 10 1 0 0.146194 2.449382 0.453069 11 6 0 1.402726 -0.648380 -0.303567 12 1 0 2.258145 -1.061492 -0.875014 13 6 0 1.344780 0.713006 -0.340816 14 1 0 2.157448 1.164793 -0.944300 15 1 0 0.367922 1.281527 1.797468 16 1 0 0.394223 -1.224106 1.821390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8624388 3.5182238 2.4751765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1583664267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.002678 0.012732 -0.008120 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.264764947604 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0125 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 0.137981798 -0.291066415 -0.012868731 2 6 0.022637271 0.009906805 -0.010556210 3 6 0.004823889 0.014415735 -0.017606326 4 6 -0.033162821 0.357325869 0.004043956 5 1 0.021560216 -0.016240793 -0.006001254 6 1 0.021285167 -0.019401689 0.003077238 7 1 0.002518103 0.021277935 -0.002911808 8 1 0.004268750 0.021254662 0.005122587 9 1 -0.013048589 -0.009441153 0.007484697 10 1 -0.015469680 0.001832864 0.012014675 11 6 -0.012233107 -0.038031142 -0.045364628 12 1 -0.017596005 0.013428063 -0.016147118 13 6 -0.026615158 -0.004152710 -0.054350292 14 1 -0.003814287 -0.022191539 -0.014644918 15 1 -0.055816830 -0.001918611 0.073374324 16 1 -0.037318718 -0.036997882 0.075333809 ------------------------------------------------------------------- Cartesian Forces: Max 0.357325869 RMS 0.074021454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.340328195 RMS 0.044143148 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68214. Iteration 1 RMS(Cart)= 0.08808451 RMS(Int)= 0.06221637 Iteration 2 RMS(Cart)= 0.04487273 RMS(Int)= 0.03187425 Iteration 3 RMS(Cart)= 0.03273915 RMS(Int)= 0.01001512 Iteration 4 RMS(Cart)= 0.01154478 RMS(Int)= 0.00576799 Iteration 5 RMS(Cart)= 0.00012633 RMS(Int)= 0.00576765 Iteration 6 RMS(Cart)= 0.00000105 RMS(Int)= 0.00576765 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83187 -0.08678 -0.36350 0.00000 -0.35563 3.47624 R2 2.34899 0.34033 0.37851 0.00000 0.38424 2.73323 R3 2.10911 0.00393 -0.00790 0.00000 -0.00790 2.10121 R4 2.11646 0.00365 0.00035 0.00000 0.00035 2.11681 R5 2.09987 -0.00684 -0.02079 0.00000 -0.02079 2.07908 R6 2.91795 -0.07004 -0.05846 0.00000 -0.05309 2.86485 R7 2.52194 -0.08918 -0.21584 0.00000 -0.21584 2.30609 R8 3.50041 -0.09878 -0.73744 0.00000 -0.73826 2.76215 R9 2.10748 -0.00387 -0.01227 0.00000 -0.01227 2.09521 R10 2.86531 -0.05429 -0.02334 0.00000 -0.03591 2.82940 R11 2.52079 -0.08866 -0.21712 0.00000 -0.21712 2.30366 R12 2.12199 0.00591 0.00655 0.00000 0.00655 2.12855 R13 2.11591 0.00630 -0.00028 0.00000 -0.00028 2.11563 R14 2.09492 -0.01051 -0.02381 0.00000 -0.02381 2.07111 R15 2.57594 0.01774 -0.07931 0.00000 -0.08756 2.48838 R16 2.09473 -0.00983 -0.02403 0.00000 -0.02403 2.07070 A1 1.80535 -0.01365 -0.12415 0.00000 -0.11164 1.69371 A2 1.98568 -0.00856 0.08447 0.00000 0.08492 2.07060 A3 1.94708 -0.01348 0.03829 0.00000 0.02532 1.97240 A4 1.95695 0.02461 0.03522 0.00000 0.02793 1.98489 A5 1.91509 0.01244 -0.00883 0.00000 -0.00345 1.91164 A6 1.85499 -0.00044 -0.02370 0.00000 -0.02508 1.82990 A7 1.91669 -0.01386 -0.00095 0.00000 0.00039 1.91709 A8 1.87241 0.00563 0.00880 0.00000 0.01443 1.88684 A9 2.02816 -0.00732 -0.02051 0.00000 -0.02713 2.00104 A10 2.01116 0.00818 0.02064 0.00000 0.01121 2.02238 A11 1.63985 0.01491 0.03454 0.00000 0.03589 1.67575 A12 1.99183 -0.00750 -0.03843 0.00000 -0.03396 1.95786 A13 1.92730 -0.01360 0.01219 0.00000 0.01846 1.94576 A14 1.88401 -0.00567 -0.02340 0.00000 -0.02895 1.85506 A15 2.05679 -0.00098 0.01271 0.00000 0.00921 2.06600 A16 1.93125 0.01872 0.01558 0.00000 0.01703 1.94828 A17 1.61987 0.01240 0.01153 0.00000 0.01035 1.63022 A18 2.02795 -0.00703 -0.01866 0.00000 -0.01564 2.01231 A19 2.05196 -0.03356 0.14960 0.00000 0.14276 2.19472 A20 1.91934 0.03152 -0.00401 0.00000 0.00194 1.92127 A21 1.93882 0.01435 0.01669 0.00000 0.02053 1.95935 A22 1.83740 -0.00525 -0.08344 0.00000 -0.08822 1.74918 A23 1.84500 -0.00061 -0.07416 0.00000 -0.07655 1.76845 A24 1.85940 -0.00660 -0.01984 0.00000 -0.02820 1.83120 A25 2.34573 -0.04120 -0.10609 0.00000 -0.09998 2.24575 A26 1.96491 0.02942 0.05109 0.00000 0.03883 2.00374 A27 1.97239 0.01193 0.05476 0.00000 0.06035 2.03275 A28 2.00689 0.02589 0.01905 0.00000 0.02561 2.03251 A29 2.30381 -0.03901 -0.07231 0.00000 -0.07570 2.22811 A30 1.97226 0.01294 0.05294 0.00000 0.04960 2.02186 D1 3.06976 -0.01108 -0.07769 0.00000 -0.06745 3.00231 D2 0.87205 -0.01609 -0.10846 0.00000 -0.09168 0.78037 D3 -1.38052 -0.00494 -0.04622 0.00000 -0.03729 -1.41781 D4 -1.08594 0.00522 -0.06668 0.00000 -0.06627 -1.15221 D5 2.99954 0.00022 -0.09746 0.00000 -0.09050 2.90904 D6 0.74697 0.01136 -0.03522 0.00000 -0.03612 0.71085 D7 1.01244 -0.01144 -0.01405 0.00000 -0.01261 0.99982 D8 -1.18527 -0.01645 -0.04482 0.00000 -0.03684 -1.22211 D9 2.84534 -0.00530 0.01742 0.00000 0.01754 2.86289 D10 0.09572 0.00287 0.10720 0.00000 0.11403 0.20975 D11 2.19697 -0.00280 0.09967 0.00000 0.10249 2.29946 D12 -2.03215 0.01759 0.08295 0.00000 0.08137 -1.95078 D13 -2.05090 0.00845 0.06343 0.00000 0.06895 -1.98196 D14 0.05035 0.00279 0.05590 0.00000 0.05741 0.10776 D15 2.10442 0.02317 0.03918 0.00000 0.03629 2.14071 D16 2.17522 -0.01434 0.07665 0.00000 0.08526 2.26048 D17 -2.00670 -0.02001 0.06911 0.00000 0.07372 -1.93299 D18 0.04736 0.00038 0.05239 0.00000 0.05260 0.09996 D19 -1.00758 -0.01114 0.01367 0.00000 0.02120 -0.98638 D20 2.15888 -0.00197 0.03893 0.00000 0.03889 2.19777 D21 3.13542 -0.00298 -0.00524 0.00000 0.00165 3.13708 D22 0.01869 0.00620 0.02003 0.00000 0.01934 0.03804 D23 1.26559 -0.02212 -0.03784 0.00000 -0.02866 1.23693 D24 -1.85114 -0.01294 -0.01258 0.00000 -0.01097 -1.86212 D25 3.10604 0.01229 -0.03922 0.00000 -0.04199 3.06405 D26 0.96246 -0.00255 -0.06947 0.00000 -0.06319 0.89927 D27 -1.00171 0.00728 0.02697 0.00000 0.02242 -0.97929 D28 -1.06392 0.02346 -0.02739 0.00000 -0.02857 -1.09249 D29 3.07570 0.00862 -0.05764 0.00000 -0.04978 3.02592 D30 1.11152 0.01845 0.03880 0.00000 0.03583 1.14735 D31 1.27643 0.00611 -0.06779 0.00000 -0.07230 1.20414 D32 -0.86714 -0.00872 -0.09804 0.00000 -0.09350 -0.96065 D33 -2.83132 0.00110 -0.00159 0.00000 -0.00789 -2.83921 D34 -2.13763 0.00153 -0.03956 0.00000 -0.04552 -2.18315 D35 0.98318 0.01198 -0.06379 0.00000 -0.07357 0.90961 D36 -0.02686 -0.00746 -0.02987 0.00000 -0.03125 -0.05811 D37 3.09395 0.00299 -0.05410 0.00000 -0.05930 3.03465 D38 1.79026 0.01541 -0.01573 0.00000 -0.01655 1.77370 D39 -1.37212 0.02587 -0.03996 0.00000 -0.04461 -1.41672 D40 0.04625 0.00134 0.05105 0.00000 0.05139 0.09765 D41 -3.11541 -0.00688 0.02997 0.00000 0.03404 -3.08137 D42 -3.11147 0.00872 0.03161 0.00000 0.02494 -3.08653 D43 0.01005 0.00050 0.01053 0.00000 0.00758 0.01763 Item Value Threshold Converged? Maximum Force 0.340328 0.000450 NO RMS Force 0.044143 0.000300 NO Maximum Displacement 0.560561 0.001800 NO RMS Displacement 0.149697 0.001200 NO Predicted change in Energy=-1.974802D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617265 -1.492371 0.546833 2 6 0 2.452331 -1.453846 0.669207 3 6 0 1.433413 0.963053 0.605559 4 6 0 0.400684 -0.068594 0.680672 5 1 0 0.152972 -1.931968 -0.362855 6 1 0 0.132425 -2.027042 1.403470 7 1 0 -0.301718 0.292909 -0.122246 8 1 0 -0.103594 0.194933 1.644848 9 1 0 0.995964 1.980327 0.661123 10 1 0 2.843972 -2.480021 0.732685 11 6 0 2.370790 0.702499 1.743629 12 1 0 2.686779 1.385212 2.540645 13 6 0 2.829151 -0.530121 1.810715 14 1 0 3.470040 -0.755294 2.670522 15 1 0 3.025596 -1.162149 -0.367852 16 1 0 1.966245 1.172065 -0.470768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.839545 0.000000 3 C 2.588175 2.623671 0.000000 4 C 1.446361 2.475543 1.461666 0.000000 5 H 1.111911 2.565308 3.310363 2.149994 0.000000 6 H 1.120166 2.499933 3.357068 2.104738 1.769002 7 H 2.116464 3.355941 1.997366 1.126379 2.283575 8 H 2.138287 3.194230 2.008114 1.119543 2.936053 9 H 3.495154 3.730230 1.108736 2.133733 4.131007 10 H 2.442994 1.100203 3.722982 3.433270 2.956695 11 C 3.053624 2.410572 1.497254 2.367653 4.036881 12 H 4.066775 3.408445 2.343866 3.286226 5.084700 13 C 2.723190 1.516015 2.372774 2.717988 3.721762 14 H 3.632033 2.351376 3.371148 3.721828 4.646383 15 H 2.597259 1.220332 2.828261 3.030748 2.973990 16 H 3.155072 2.903658 1.219047 2.305652 3.596474 6 7 8 9 10 6 H 0.000000 7 H 2.810421 0.000000 8 H 2.247475 1.780863 0.000000 9 H 4.166028 2.268265 2.316112 0.000000 10 H 2.829776 4.279651 4.083573 4.828556 0.000000 11 C 3.546319 3.285050 2.527836 2.166751 3.372587 12 H 4.411505 4.149124 3.163131 2.597233 4.270065 13 C 3.111102 3.770419 3.025593 3.314285 2.228111 14 H 3.789781 4.808788 3.837421 4.200280 2.668681 15 H 3.500866 3.639854 3.960362 3.879865 1.726544 16 H 4.136418 2.457242 3.116866 1.695851 3.944164 11 12 13 14 15 11 C 0.000000 12 H 1.095984 0.000000 13 C 1.316795 2.054646 0.000000 14 H 2.047593 2.283009 1.095768 0.000000 15 H 2.892065 3.881134 2.276885 3.097543 0.000000 16 H 2.299500 3.103741 2.974426 3.980428 2.565419 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 -1.537355 0.432687 -0.240284 2 6 0 -0.098184 1.356053 0.438031 3 6 0 0.324110 -1.233409 0.436271 4 6 0 -0.927206 -0.878644 -0.230674 5 1 0 -2.505461 0.479686 0.304608 6 1 0 -1.786388 0.722108 -1.293369 7 1 0 -1.624595 -1.626230 0.242078 8 1 0 -0.743889 -1.268739 -1.263921 9 1 0 0.531921 -2.319713 0.358465 10 1 0 -0.291841 2.437960 0.388836 11 6 0 1.395231 -0.418273 -0.219491 12 1 0 2.324678 -0.759667 -0.689341 13 6 0 1.149575 0.874189 -0.275555 14 1 0 1.894552 1.479522 -0.804035 15 1 0 0.015268 1.301553 1.651855 16 1 0 0.348733 -1.242098 1.655038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8888405 4.2352256 2.7003219 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6431335447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996565 -0.004187 0.024869 -0.078885 Ang= -9.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881431987325E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0041 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 0.086387787 -0.014926779 0.011537183 2 6 -0.019990002 -0.007726271 -0.018346295 3 6 0.066012261 0.051159442 -0.023556584 4 6 -0.066913144 0.039502616 -0.019610874 5 1 0.019165672 -0.001089086 -0.004327821 6 1 0.016870984 -0.004513958 -0.000028460 7 1 -0.012996082 -0.006390281 -0.005204455 8 1 -0.009839837 -0.007726768 0.009667357 9 1 -0.010044539 0.009391188 0.010867861 10 1 -0.008857428 -0.007917871 0.013799965 11 6 -0.003425230 0.029034840 -0.015554750 12 1 -0.010061997 0.013936603 -0.006768169 13 6 0.003054041 -0.049734198 -0.030958256 14 1 0.002717361 -0.018999272 -0.005246360 15 1 -0.039787107 0.002820527 0.042195684 16 1 -0.012292740 -0.026820733 0.041533974 ------------------------------------------------------------------- Cartesian Forces: Max 0.086387787 RMS 0.027243802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081056012 RMS 0.019034967 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.42685 -0.01252 0.00111 0.00417 0.00471 Eigenvalues --- 0.00778 0.01315 0.01473 0.02032 0.02079 Eigenvalues --- 0.02196 0.02476 0.02516 0.03022 0.03249 Eigenvalues --- 0.03591 0.04296 0.04484 0.04956 0.05575 Eigenvalues --- 0.05890 0.07190 0.07528 0.09344 0.09569 Eigenvalues --- 0.10151 0.10563 0.11258 0.16709 0.18117 Eigenvalues --- 0.20244 0.25450 0.31464 0.31681 0.32203 Eigenvalues --- 0.32378 0.32557 0.33313 0.34482 0.35328 Eigenvalues --- 0.39348 0.63976 RFO step: Lambda=-4.33677686D-01 EMin=-4.26852557D-01 I= 1 Eig= -4.27D-01 Dot1= 3.03D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.25D-02 Dot1= -3.31D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.34D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.28D-02. Quartic linear search produced a step of 0.05025. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06944416 RMS(Int)= 0.01766854 Iteration 2 RMS(Cart)= 0.02543804 RMS(Int)= 0.00150003 Iteration 3 RMS(Cart)= 0.00022073 RMS(Int)= 0.00149012 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00149012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47624 -0.08106 -0.01787 0.03549 0.01638 3.49262 R2 2.73323 0.04859 0.01931 0.34633 0.36802 3.10125 R3 2.10121 -0.00403 -0.00040 0.00582 0.00542 2.10663 R4 2.11681 -0.00517 0.00002 0.00271 0.00273 2.11953 R5 2.07908 0.00503 -0.00104 -0.00918 -0.01023 2.06886 R6 2.86485 -0.03746 -0.00267 -0.12084 -0.12515 2.73970 R7 2.30609 -0.05387 -0.01085 -0.03167 -0.04252 2.26357 R8 2.76215 0.04655 -0.03709 0.30843 0.27395 3.03609 R9 2.09521 0.01312 -0.00062 -0.00498 -0.00560 2.08961 R10 2.82940 -0.01065 -0.00180 -0.10268 -0.10478 2.72462 R11 2.30366 -0.04664 -0.01091 -0.02642 -0.03733 2.26634 R12 2.12855 0.00976 0.00033 0.00224 0.00257 2.13112 R13 2.11563 0.01094 -0.00001 0.00689 0.00688 2.12251 R14 2.07111 0.00086 -0.00120 -0.01403 -0.01523 2.05588 R15 2.48838 0.06092 -0.00440 0.04635 0.03973 2.52811 R16 2.07070 0.00138 -0.00121 -0.01248 -0.01369 2.05701 A1 1.69371 0.03984 -0.00561 0.03164 0.02690 1.72062 A2 2.07060 -0.02125 0.00427 -0.05789 -0.05392 2.01668 A3 1.97240 -0.01801 0.00127 -0.03251 -0.03304 1.93936 A4 1.98489 -0.00726 0.00140 0.03232 0.03268 2.01757 A5 1.91164 -0.00769 -0.00017 0.02027 0.02188 1.93352 A6 1.82990 0.01372 -0.00126 0.01185 0.00818 1.83808 A7 1.91709 -0.00819 0.00002 -0.03328 -0.03054 1.88655 A8 1.88684 0.01259 0.00072 0.02073 0.01766 1.90450 A9 2.00104 -0.01447 -0.00136 0.01022 0.00860 2.00963 A10 2.02238 -0.00150 0.00056 0.00514 0.00550 2.02788 A11 1.67575 0.01422 0.00180 0.00379 0.00501 1.68075 A12 1.95786 -0.00438 -0.00171 -0.00961 -0.00868 1.94918 A13 1.94576 -0.00137 0.00093 -0.03101 -0.03027 1.91549 A14 1.85506 0.00382 -0.00145 -0.00028 0.00170 1.85676 A15 2.06600 -0.00658 0.00046 0.00593 0.00442 2.07041 A16 1.94828 0.00487 0.00086 0.02861 0.02761 1.97590 A17 1.63022 0.01040 0.00052 0.00794 0.00899 1.63921 A18 2.01231 -0.00991 -0.00079 -0.00971 -0.01106 2.00125 A19 2.19472 -0.04555 0.00717 -0.16173 -0.15142 2.04330 A20 1.92127 0.00805 0.00010 0.05942 0.05940 1.98068 A21 1.95935 -0.00049 0.00103 0.01643 0.01603 1.97539 A22 1.74918 0.02326 -0.00443 0.05101 0.04685 1.79603 A23 1.76845 0.02599 -0.00385 0.05589 0.04887 1.81732 A24 1.83120 -0.00464 -0.00142 0.00005 -0.00361 1.82759 A25 2.24575 -0.01812 -0.00502 -0.02433 -0.02972 2.21603 A26 2.00374 -0.00191 0.00195 0.03549 0.03746 2.04121 A27 2.03275 0.02004 0.00303 -0.00948 -0.00682 2.02592 A28 2.03251 0.00464 0.00129 0.03888 0.03957 2.07207 A29 2.22811 -0.02280 -0.00380 -0.03762 -0.04120 2.18691 A30 2.02186 0.01813 0.00249 -0.00181 0.00101 2.02287 D1 3.00231 -0.00445 -0.00339 0.01226 0.01062 3.01293 D2 0.78037 -0.00578 -0.00461 0.01403 0.01245 0.79282 D3 -1.41781 0.00056 -0.00187 0.00256 0.00304 -1.41477 D4 -1.15221 0.00494 -0.00333 0.04695 0.04286 -1.10935 D5 2.90904 0.00361 -0.00455 0.04871 0.04469 2.95373 D6 0.71085 0.00995 -0.00181 0.03725 0.03528 0.74613 D7 0.99982 -0.01063 -0.00063 -0.01658 -0.01661 0.98322 D8 -1.22211 -0.01196 -0.00185 -0.01481 -0.01478 -1.23689 D9 2.86289 -0.00563 0.00088 -0.02628 -0.02419 2.83870 D10 0.20975 -0.00207 0.00573 -0.06227 -0.05401 0.15574 D11 2.29946 0.00296 0.00515 -0.05933 -0.05446 2.24500 D12 -1.95078 0.00205 0.00409 -0.01122 -0.00763 -1.95841 D13 -1.98196 0.00149 0.00346 -0.02847 -0.02258 -2.00453 D14 0.10776 0.00653 0.00288 -0.02554 -0.02304 0.08472 D15 2.14071 0.00561 0.00182 0.02258 0.02380 2.16451 D16 2.26048 -0.00605 0.00428 -0.07708 -0.07054 2.18995 D17 -1.93299 -0.00102 0.00370 -0.07415 -0.07099 -2.00398 D18 0.09996 -0.00194 0.00264 -0.02603 -0.02416 0.07580 D19 -0.98638 0.00190 0.00107 -0.04651 -0.04238 -1.02875 D20 2.19777 0.00237 0.00195 -0.03013 -0.02715 2.17062 D21 3.13708 0.00372 0.00008 -0.02280 -0.02003 3.11705 D22 0.03804 0.00418 0.00097 -0.00642 -0.00480 0.03324 D23 1.23693 -0.01046 -0.00144 -0.02437 -0.02392 1.21301 D24 -1.86212 -0.01000 -0.00055 -0.00799 -0.00869 -1.87080 D25 3.06405 0.00854 -0.00211 0.04782 0.04407 3.10812 D26 0.89927 0.00614 -0.00318 0.02680 0.02393 0.92320 D27 -0.97929 -0.00178 0.00113 -0.00103 -0.00074 -0.98003 D28 -1.09249 0.01617 -0.00144 0.06445 0.06107 -1.03142 D29 3.02592 0.01377 -0.00250 0.04343 0.04093 3.06685 D30 1.14735 0.00585 0.00180 0.01560 0.01626 1.16362 D31 1.20414 0.00000 -0.00363 0.05544 0.05074 1.25487 D32 -0.96065 -0.00240 -0.00470 0.03441 0.03060 -0.93004 D33 -2.83921 -0.01032 -0.00040 0.00658 0.00594 -2.83327 D34 -2.18315 -0.00622 -0.00229 0.02488 0.02227 -2.16087 D35 0.90961 -0.00519 -0.00370 0.06827 0.06289 0.97250 D36 -0.05811 -0.00256 -0.00157 0.00352 0.00241 -0.05569 D37 3.03465 -0.00152 -0.00298 0.04691 0.04303 3.07768 D38 1.77370 0.00781 -0.00083 0.02510 0.02389 1.79759 D39 -1.41672 0.00885 -0.00224 0.06849 0.06451 -1.35222 D40 0.09765 0.00010 0.00258 -0.02940 -0.02702 0.07063 D41 -3.08137 -0.00129 0.00171 -0.04486 -0.04201 -3.12338 D42 -3.08653 -0.00003 0.00125 0.00781 0.00826 -3.07827 D43 0.01763 -0.00143 0.00038 -0.00765 -0.00673 0.01090 Item Value Threshold Converged? Maximum Force 0.081056 0.000450 NO RMS Force 0.019035 0.000300 NO Maximum Displacement 0.320724 0.001800 NO RMS Displacement 0.090969 0.001200 NO Predicted change in Energy=-1.180730D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625616 -1.585021 0.564337 2 6 0 2.465784 -1.458535 0.681267 3 6 0 1.489075 1.046669 0.620422 4 6 0 0.262372 0.011006 0.682616 5 1 0 0.235954 -2.101688 -0.343382 6 1 0 0.203686 -2.154679 1.433515 7 1 0 -0.419453 0.378664 -0.136983 8 1 0 -0.270129 0.273778 1.635996 9 1 0 1.106596 2.082691 0.676103 10 1 0 2.872541 -2.472598 0.750497 11 6 0 2.365567 0.705045 1.713058 12 1 0 2.700922 1.361979 2.512779 13 6 0 2.812016 -0.555167 1.761048 14 1 0 3.458140 -0.799013 2.602444 15 1 0 3.021430 -1.163335 -0.338005 16 1 0 2.042200 1.219796 -0.429523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.848213 0.000000 3 C 2.770289 2.689556 0.000000 4 C 1.641109 2.648505 1.606632 0.000000 5 H 1.114780 2.536867 3.522979 2.348797 0.000000 6 H 1.121608 2.483461 3.544287 2.292920 1.777979 7 H 2.332397 3.517019 2.159252 1.127741 2.573773 8 H 2.325069 3.376038 2.173372 1.123183 3.133193 9 H 3.700804 3.793113 1.105773 2.237105 4.393905 10 H 2.423040 1.094792 3.783668 3.603593 2.878496 11 C 3.096998 2.399107 1.441804 2.442731 4.079454 12 H 4.097333 3.371206 2.269143 3.334839 5.121593 13 C 2.696863 1.449786 2.370038 2.825642 3.668304 14 H 3.576994 2.260678 3.348458 3.815076 4.556023 15 H 2.594604 1.197832 2.854963 3.167515 2.939288 16 H 3.295675 2.930313 1.199294 2.421945 3.781826 6 7 8 9 10 6 H 0.000000 7 H 3.045093 0.000000 8 H 2.482519 1.782346 0.000000 9 H 4.398207 2.427682 2.467577 0.000000 10 H 2.773153 4.444608 4.266505 4.886181 0.000000 11 C 3.595816 3.359392 2.671858 2.134993 3.358714 12 H 4.446109 4.210094 3.283302 2.536667 4.223633 13 C 3.077191 3.862248 3.194120 3.323231 2.168276 14 H 3.714256 4.891535 3.998111 4.188648 2.563889 15 H 3.472856 3.775956 4.098333 3.902780 1.709145 16 H 4.270612 2.617789 3.241633 1.685928 3.964302 11 12 13 14 15 11 C 0.000000 12 H 1.087924 0.000000 13 C 1.337816 2.062254 0.000000 14 H 2.060804 2.291573 1.088524 0.000000 15 H 2.850940 3.821898 2.195392 2.994944 0.000000 16 H 2.227148 3.018488 2.922621 3.908107 2.578096 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 -1.653824 0.142005 -0.196287 2 6 0 -0.381065 1.325913 0.431676 3 6 0 0.724965 -1.125673 0.443133 4 6 0 -0.730662 -1.214388 -0.231068 5 1 0 -2.587330 0.073882 0.409236 6 1 0 -1.990424 0.420913 -1.229203 7 1 0 -1.200776 -2.091680 0.299171 8 1 0 -0.528531 -1.585066 -1.271875 9 1 0 1.225405 -2.109862 0.382582 10 1 0 -0.805283 2.334348 0.390853 11 6 0 1.434368 -0.083489 -0.256438 12 1 0 2.391565 -0.171882 -0.765890 13 6 0 0.856537 1.122469 -0.295532 14 1 0 1.398239 1.891775 -0.842899 15 1 0 -0.206719 1.304522 1.616559 16 1 0 0.801938 -1.067968 1.638562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599156 4.1495097 2.5673638 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8554342826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992627 0.003123 -0.019957 -0.119512 Ang= 13.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.843013694316E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0039 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 0.059693629 0.086015621 0.016226845 2 6 -0.044980741 -0.025659465 -0.045086402 3 6 -0.030623621 -0.002079829 -0.041137209 4 6 0.029508727 -0.015929605 -0.025796459 5 1 0.015381630 0.013514422 0.001024533 6 1 0.014716674 0.010120729 -0.003307391 7 1 0.003760374 -0.014962134 0.001055678 8 1 0.005147804 -0.012672578 -0.001592609 9 1 -0.013166180 0.007740069 0.010974870 10 1 -0.006811515 -0.014392150 0.012943595 11 6 0.019525151 -0.006814415 0.008759759 12 1 -0.006086007 0.015852684 0.000777182 13 6 0.001774077 0.000165456 -0.000274449 14 1 0.005355418 -0.015947950 0.002365268 15 1 -0.036394559 0.003107349 0.030401810 16 1 -0.016800859 -0.028058205 0.032664979 ------------------------------------------------------------------- Cartesian Forces: Max 0.086015621 RMS 0.024065083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094004632 RMS 0.018059715 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01494 0.00110 0.00416 0.00471 0.00767 Eigenvalues --- 0.01317 0.01471 0.02027 0.02073 0.02207 Eigenvalues --- 0.02475 0.02519 0.03010 0.03244 0.03588 Eigenvalues --- 0.04198 0.04498 0.04951 0.05565 0.05914 Eigenvalues --- 0.07196 0.07521 0.09391 0.09561 0.10169 Eigenvalues --- 0.10562 0.11235 0.16734 0.18207 0.20278 Eigenvalues --- 0.25346 0.29550 0.31617 0.32204 0.32307 Eigenvalues --- 0.32386 0.32570 0.33357 0.34532 0.38581 Eigenvalues --- 0.40001 0.65709 RFO step: Lambda=-1.33873406D-01 EMin=-1.49371772D-02 Quartic linear search produced a step of -0.49243. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06829747 RMS(Int)= 0.02116067 Iteration 2 RMS(Cart)= 0.03009420 RMS(Int)= 0.00109889 Iteration 3 RMS(Cart)= 0.00016135 RMS(Int)= 0.00109282 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00109282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49262 -0.09400 -0.00807 -0.38995 -0.39554 3.09708 R2 3.10125 -0.07509 -0.18122 -0.04709 -0.22725 2.87400 R3 2.10663 -0.01247 -0.00267 -0.00371 -0.00638 2.10025 R4 2.11953 -0.01324 -0.00134 -0.00818 -0.00952 2.11001 R5 2.06886 0.01162 0.00504 0.01127 0.01631 2.08516 R6 2.73970 0.00283 0.06163 0.00391 0.06575 2.80545 R7 2.26357 -0.04199 0.02094 -0.13064 -0.10970 2.15387 R8 3.03609 -0.04862 -0.13490 -0.00554 -0.14208 2.89401 R9 2.08961 0.01236 0.00276 0.01204 0.01479 2.10440 R10 2.72462 0.02397 0.05160 0.03499 0.08524 2.80985 R11 2.26634 -0.04040 0.01838 -0.11623 -0.09785 2.16849 R12 2.13112 -0.00792 -0.00127 -0.00404 -0.00531 2.12581 R13 2.12251 -0.00676 -0.00339 0.00180 -0.00158 2.12092 R14 2.05588 0.00827 0.00750 0.00136 0.00886 2.06474 R15 2.52811 0.02124 -0.01956 0.00765 -0.01303 2.51508 R16 2.05701 0.00858 0.00674 0.00294 0.00968 2.06669 A1 1.72062 0.03860 -0.01325 0.14621 0.13761 1.85823 A2 2.01668 -0.01690 0.02655 -0.07710 -0.05095 1.96573 A3 1.93936 -0.01530 0.01627 -0.05460 -0.03934 1.90002 A4 2.01757 -0.01655 -0.01609 -0.03742 -0.05388 1.96369 A5 1.93352 -0.00624 -0.01078 -0.01260 -0.02456 1.90896 A6 1.83808 0.01480 -0.00403 0.03257 0.02837 1.86645 A7 1.88655 0.00319 0.01504 0.00114 0.01510 1.90165 A8 1.90450 -0.00235 -0.00870 0.00381 -0.00295 1.90155 A9 2.00963 -0.01883 -0.00423 -0.03812 -0.04245 1.96718 A10 2.02788 -0.00125 -0.00271 -0.00598 -0.00917 2.01871 A11 1.68075 0.01090 -0.00247 0.03215 0.03028 1.71104 A12 1.94918 0.00859 0.00428 0.00702 0.00986 1.95904 A13 1.91549 -0.00203 0.01491 -0.00525 0.01143 1.92692 A14 1.85676 0.00641 -0.00084 0.01772 0.01357 1.87033 A15 2.07041 -0.01522 -0.00218 -0.02959 -0.03163 2.03878 A16 1.97590 0.00041 -0.01360 0.00898 -0.00402 1.97188 A17 1.63921 0.01215 -0.00443 0.03659 0.03191 1.67112 A18 2.00125 -0.00154 0.00545 -0.02606 -0.01948 1.98177 A19 2.04330 -0.00876 0.07456 -0.10925 -0.03519 2.00811 A20 1.98068 -0.00606 -0.02925 0.00505 -0.02427 1.95641 A21 1.97539 -0.00509 -0.00789 -0.02618 -0.03275 1.94263 A22 1.79603 0.01036 -0.02307 0.08180 0.05781 1.85384 A23 1.81732 0.00886 -0.02407 0.07178 0.04782 1.86514 A24 1.82759 0.00391 0.00178 -0.00236 -0.00201 1.82558 A25 2.21603 -0.01031 0.01464 -0.02666 -0.01032 2.20571 A26 2.04121 -0.00989 -0.01845 -0.00760 -0.02919 2.01202 A27 2.02592 0.02016 0.00336 0.03427 0.03925 2.06518 A28 2.07207 -0.01030 -0.01948 -0.00328 -0.02446 2.04761 A29 2.18691 -0.01000 0.02029 -0.03300 -0.01189 2.17502 A30 2.02287 0.02058 -0.00050 0.03686 0.03712 2.06000 D1 3.01293 0.00258 -0.00523 0.00520 -0.00012 3.01281 D2 0.79282 0.00355 -0.00613 0.00936 0.00307 0.79589 D3 -1.41477 0.00857 -0.00150 0.02635 0.02406 -1.39071 D4 -1.10935 0.00007 -0.02111 0.01987 -0.00095 -1.11030 D5 2.95373 0.00104 -0.02201 0.02403 0.00223 2.95596 D6 0.74613 0.00606 -0.01737 0.04102 0.02323 0.76936 D7 0.98322 -0.00438 0.00818 -0.03483 -0.02663 0.95659 D8 -1.23689 -0.00340 0.00728 -0.03067 -0.02344 -1.26033 D9 2.83870 0.00161 0.01191 -0.01369 -0.00245 2.83625 D10 0.15574 -0.00078 0.02659 -0.03681 -0.01167 0.14407 D11 2.24500 0.00145 0.02682 -0.00669 0.01965 2.26465 D12 -1.95841 -0.00160 0.00376 -0.02537 -0.02227 -1.98067 D13 -2.00453 0.00196 0.01112 -0.02321 -0.01273 -2.01727 D14 0.08472 0.00419 0.01134 0.00691 0.01858 0.10331 D15 2.16451 0.00114 -0.01172 -0.01177 -0.02333 2.14117 D16 2.18995 -0.00099 0.03473 -0.02986 0.00443 2.19437 D17 -2.00398 0.00124 0.03496 0.00026 0.03574 -1.96824 D18 0.07580 -0.00181 0.01190 -0.01842 -0.00618 0.06963 D19 -1.02875 0.01634 0.02087 0.03246 0.05245 -0.97630 D20 2.17062 0.00961 0.01337 0.01871 0.03136 2.20198 D21 3.11705 0.01489 0.00986 0.03221 0.04141 -3.12473 D22 0.03324 0.00817 0.00236 0.01847 0.02032 0.05356 D23 1.21301 -0.00377 0.01178 -0.00942 0.00203 1.21503 D24 -1.87080 -0.01050 0.00428 -0.02317 -0.01906 -1.88986 D25 3.10812 0.00116 -0.02170 0.03766 0.01594 3.12406 D26 0.92320 0.00645 -0.01178 0.03675 0.02553 0.94873 D27 -0.98003 -0.00427 0.00036 -0.01258 -0.01293 -0.99296 D28 -1.03142 0.00443 -0.03007 0.05641 0.02646 -1.00496 D29 3.06685 0.00972 -0.02016 0.05550 0.03605 3.10290 D30 1.16362 -0.00101 -0.00801 0.00617 -0.00241 1.16121 D31 1.25487 -0.00465 -0.02499 0.01093 -0.01444 1.24043 D32 -0.93004 0.00064 -0.01507 0.01003 -0.00485 -0.93490 D33 -2.83327 -0.01009 -0.00292 -0.03930 -0.04331 -2.87658 D34 -2.16087 -0.00562 -0.01097 -0.02034 -0.03271 -2.19359 D35 0.97250 -0.01178 -0.03097 -0.01838 -0.05071 0.92179 D36 -0.05569 -0.00358 -0.00119 -0.00960 -0.01167 -0.06736 D37 3.07768 -0.00975 -0.02119 -0.00764 -0.02966 3.04802 D38 1.79759 0.01088 -0.01176 0.02620 0.01418 1.81178 D39 -1.35222 0.00472 -0.03177 0.02817 -0.00381 -1.35603 D40 0.07063 0.00295 0.01330 -0.01259 -0.00018 0.07044 D41 -3.12338 0.00816 0.02069 -0.00229 0.01803 -3.10536 D42 -3.07827 -0.00266 -0.00407 -0.01111 -0.01685 -3.09512 D43 0.01090 0.00254 0.00331 -0.00081 0.00136 0.01226 Item Value Threshold Converged? Maximum Force 0.094005 0.000450 NO RMS Force 0.018060 0.000300 NO Maximum Displacement 0.274232 0.001800 NO RMS Displacement 0.088104 0.001200 NO Predicted change in Energy=-7.882918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748951 -1.456519 0.574194 2 6 0 2.384973 -1.459589 0.671288 3 6 0 1.454143 1.019832 0.612916 4 6 0 0.314439 -0.001826 0.664025 5 1 0 0.374200 -1.956571 -0.344899 6 1 0 0.334652 -2.021244 1.443775 7 1 0 -0.396569 0.279120 -0.161208 8 1 0 -0.257400 0.195310 1.609432 9 1 0 1.049443 2.055932 0.666052 10 1 0 2.737778 -2.502553 0.744022 11 6 0 2.380306 0.700297 1.731407 12 1 0 2.714996 1.387545 2.512095 13 6 0 2.804078 -0.560572 1.775867 14 1 0 3.459916 -0.853547 2.600552 15 1 0 2.884965 -1.190829 -0.317081 16 1 0 1.983447 1.154805 -0.396248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.638904 0.000000 3 C 2.575095 2.649034 0.000000 4 C 1.520856 2.532239 1.531445 0.000000 5 H 1.111405 2.307127 3.307969 2.200574 0.000000 6 H 1.116570 2.261859 3.345404 2.164825 1.790280 7 H 2.205782 3.384248 2.138470 1.124932 2.371949 8 H 2.193855 3.255909 2.145288 1.122344 2.974714 9 H 3.526478 3.760659 1.113601 2.185086 4.192631 10 H 2.253545 1.103420 3.751281 3.483189 2.659012 11 C 2.941483 2.406030 1.486911 2.429010 3.923577 12 H 3.963520 3.406414 2.309079 3.332925 4.982454 13 C 2.543676 1.484579 2.381692 2.783288 3.514366 14 H 3.437883 2.290164 3.388713 3.790725 4.406131 15 H 2.329704 1.139779 2.792699 2.997316 2.625086 16 H 3.047089 2.852352 1.147516 2.290756 3.503280 6 7 8 9 10 6 H 0.000000 7 H 2.898677 0.000000 8 H 2.300235 1.778077 0.000000 9 H 4.211785 2.435645 2.461649 0.000000 10 H 2.548789 4.287339 4.122923 4.861722 0.000000 11 C 3.416755 3.386800 2.688380 2.178055 3.370603 12 H 4.292689 4.249351 3.327366 2.574623 4.273109 13 C 2.888236 3.834251 3.157801 3.340139 2.200089 14 H 3.531136 4.876754 3.987589 4.244731 2.586002 15 H 3.208473 3.599099 3.937930 3.857091 1.693583 16 H 4.023865 2.546869 3.156704 1.677163 3.904548 11 12 13 14 15 11 C 0.000000 12 H 1.092611 0.000000 13 C 1.330921 2.084496 0.000000 14 H 2.082163 2.363308 1.093647 0.000000 15 H 2.833256 3.831597 2.187281 2.992809 0.000000 16 H 2.211558 3.007955 2.886874 3.897980 2.514160 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 -1.481853 0.191952 -0.206227 2 6 0 -0.421564 1.276055 0.415476 3 6 0 0.613185 -1.162469 0.432109 4 6 0 -0.753578 -1.142173 -0.258450 5 1 0 -2.427957 0.137837 0.374446 6 1 0 -1.753705 0.506393 -1.242544 7 1 0 -1.354092 -1.970620 0.209022 8 1 0 -0.588334 -1.475371 -1.317378 9 1 0 1.067912 -2.176668 0.363321 10 1 0 -0.861056 2.285979 0.348864 11 6 0 1.444191 -0.109014 -0.208643 12 1 0 2.431727 -0.245347 -0.655840 13 6 0 0.893136 1.101703 -0.251713 14 1 0 1.450999 1.903038 -0.744373 15 1 0 -0.341257 1.211805 1.550605 16 1 0 0.614662 -1.113369 1.578573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7733461 4.4811576 2.7243387 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1774131758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999614 -0.010380 0.020176 0.016030 Ang= -3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.144478273515E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0007 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 0.056362749 0.021742846 0.008440336 2 6 -0.040919278 -0.014306008 -0.010074189 3 6 0.000528002 0.016495510 -0.002538704 4 6 -0.002848771 0.009447842 -0.015968688 5 1 0.007053986 0.001980812 -0.002637778 6 1 0.004479496 -0.001020578 0.000383024 7 1 0.000838606 -0.006252943 -0.001523761 8 1 0.001630371 -0.004064340 0.001883652 9 1 -0.008373175 0.005330898 0.011946871 10 1 -0.002153952 -0.010406514 0.013649755 11 6 -0.001046606 0.008302866 -0.009347859 12 1 -0.006832318 0.011287489 -0.003597693 13 6 0.006353174 -0.016035929 -0.008985871 14 1 0.002203980 -0.012657134 -0.002314933 15 1 -0.014234231 0.010598269 0.008733247 16 1 -0.003042032 -0.020443087 0.011952592 ------------------------------------------------------------------- Cartesian Forces: Max 0.056362749 RMS 0.013596960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058613934 RMS 0.009402861 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.99D-02 DEPred=-7.88D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 8.4853D-01 1.7275D+00 Trust test= 8.86D-01 RLast= 5.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03201 0.00112 0.00416 0.00471 0.00862 Eigenvalues --- 0.01317 0.01469 0.02032 0.02060 0.02205 Eigenvalues --- 0.02475 0.02552 0.03104 0.03384 0.03602 Eigenvalues --- 0.04218 0.04536 0.05113 0.05616 0.05936 Eigenvalues --- 0.07223 0.07691 0.09341 0.09570 0.10198 Eigenvalues --- 0.10575 0.11341 0.16931 0.18201 0.19513 Eigenvalues --- 0.20990 0.27327 0.31458 0.31882 0.32215 Eigenvalues --- 0.32383 0.32610 0.33339 0.34571 0.36167 Eigenvalues --- 0.40322 0.65516 RFO step: Lambda=-5.84603036D-02 EMin=-3.20078398D-02 Quartic linear search produced a step of 0.41064. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.10131478 RMS(Int)= 0.05792013 Iteration 2 RMS(Cart)= 0.03695546 RMS(Int)= 0.03282155 Iteration 3 RMS(Cart)= 0.03197701 RMS(Int)= 0.01183867 Iteration 4 RMS(Cart)= 0.01294867 RMS(Int)= 0.00742314 Iteration 5 RMS(Cart)= 0.00013561 RMS(Int)= 0.00742273 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00742273 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00742273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09708 -0.05861 -0.16242 -0.58567 -0.74652 2.35056 R2 2.87400 -0.00439 -0.09332 0.32420 0.24226 3.11626 R3 2.10025 -0.00109 -0.00262 0.02715 0.02453 2.12478 R4 2.11001 -0.00085 -0.00391 0.02021 0.01630 2.12631 R5 2.08516 0.01005 0.00670 -0.00229 0.00440 2.08956 R6 2.80545 -0.01044 0.02700 -0.06272 -0.04534 2.76011 R7 2.15387 -0.01132 -0.04505 0.01045 -0.03460 2.11927 R8 2.89401 -0.01087 -0.05834 0.26834 0.21704 3.11105 R9 2.10440 0.00857 0.00608 -0.01581 -0.00973 2.09467 R10 2.80985 -0.00619 0.03500 -0.08929 -0.05587 2.75399 R11 2.16849 -0.01432 -0.04018 -0.01462 -0.05479 2.11370 R12 2.12581 -0.00097 -0.00218 -0.00938 -0.01156 2.11426 R13 2.12092 0.00004 -0.00065 0.00529 0.00464 2.12557 R14 2.06474 0.00244 0.00364 -0.02058 -0.01695 2.04779 R15 2.51508 0.02883 -0.00535 -0.00950 -0.02698 2.48809 R16 2.06669 0.00297 0.00398 -0.01890 -0.01492 2.05177 A1 1.85823 0.02003 0.05651 0.19500 0.25259 2.11082 A2 1.96573 -0.01022 -0.02092 -0.14020 -0.16524 1.80048 A3 1.90002 -0.00761 -0.01616 -0.07095 -0.09994 1.80008 A4 1.96369 -0.00506 -0.02212 -0.00712 -0.02227 1.94142 A5 1.90896 -0.00313 -0.01009 0.02256 0.01867 1.92763 A6 1.86645 0.00550 0.01165 -0.00109 -0.00253 1.86392 A7 1.90165 0.00063 0.00620 0.01398 0.02876 1.93041 A8 1.90155 0.00445 -0.00121 0.04127 0.03525 1.93680 A9 1.96718 -0.01015 -0.01743 -0.01798 -0.04006 1.92712 A10 2.01871 -0.00401 -0.00377 -0.04234 -0.04990 1.96881 A11 1.71104 0.00971 0.01244 0.03764 0.04936 1.76040 A12 1.95904 -0.00109 0.00405 -0.03584 -0.02553 1.93351 A13 1.92692 0.00030 0.00469 -0.01091 -0.00113 1.92579 A14 1.87033 0.00374 0.00557 0.01042 0.01704 1.88738 A15 2.03878 -0.01048 -0.01299 -0.04253 -0.06478 1.97400 A16 1.97188 -0.00005 -0.00165 0.03884 0.02887 2.00074 A17 1.67112 0.01029 0.01310 0.06942 0.08423 1.75536 A18 1.98177 -0.00346 -0.00800 -0.05761 -0.06121 1.92056 A19 2.00811 -0.00889 -0.01445 -0.23838 -0.23934 1.76877 A20 1.95641 0.00002 -0.00996 0.06461 0.05522 2.01163 A21 1.94263 -0.00166 -0.01345 -0.02399 -0.02917 1.91346 A22 1.85384 0.00629 0.02374 0.13257 0.15065 2.00449 A23 1.86514 0.00479 0.01963 0.09667 0.09387 1.95901 A24 1.82558 0.00077 -0.00082 -0.00403 -0.01485 1.81073 A25 2.20571 -0.01230 -0.00424 -0.05858 -0.06276 2.14295 A26 2.01202 -0.00314 -0.01199 0.03903 0.02641 2.03843 A27 2.06518 0.01538 0.01612 0.02047 0.03664 2.10181 A28 2.04761 -0.00355 -0.01004 0.03775 0.01956 2.06718 A29 2.17502 -0.01134 -0.00488 -0.07298 -0.07400 2.10102 A30 2.06000 0.01498 0.01524 0.03592 0.05499 2.11499 D1 3.01281 -0.00248 -0.00005 0.00504 0.01360 3.02640 D2 0.79589 -0.00092 0.00126 0.02040 0.03171 0.82759 D3 -1.39071 0.00442 0.00988 0.04867 0.06741 -1.32331 D4 -1.11030 -0.00131 -0.00039 0.04349 0.03550 -1.07480 D5 2.95596 0.00025 0.00092 0.05885 0.05361 3.00957 D6 0.76936 0.00559 0.00954 0.08712 0.08931 0.85867 D7 0.95659 -0.00575 -0.01093 -0.09071 -0.09309 0.86349 D8 -1.26033 -0.00419 -0.00963 -0.07535 -0.07499 -1.33532 D9 2.83625 0.00115 -0.00100 -0.04707 -0.03929 2.79697 D10 0.14407 -0.00161 -0.00479 -0.11946 -0.12255 0.02152 D11 2.26465 0.00007 0.00807 -0.07188 -0.06759 2.19706 D12 -1.98067 -0.00004 -0.00914 -0.05112 -0.07092 -2.05160 D13 -2.01727 0.00046 -0.00523 -0.07502 -0.07619 -2.09346 D14 0.10331 0.00214 0.00763 -0.02744 -0.02123 0.08208 D15 2.14117 0.00203 -0.00958 -0.00669 -0.02457 2.11661 D16 2.19437 -0.00118 0.00182 -0.08419 -0.07119 2.12319 D17 -1.96824 0.00050 0.01468 -0.03661 -0.01623 -1.98447 D18 0.06963 0.00039 -0.00254 -0.01586 -0.01956 0.05006 D19 -0.97630 0.00775 0.02154 0.02247 0.05701 -0.91929 D20 2.20198 0.00432 0.01288 -0.00110 0.01827 2.22026 D21 -3.12473 0.00626 0.01700 0.00167 0.02816 -3.09657 D22 0.05356 0.00284 0.00834 -0.02190 -0.01058 0.04298 D23 1.21503 -0.00286 0.00083 0.00446 0.01289 1.22793 D24 -1.88986 -0.00628 -0.00783 -0.01911 -0.02584 -1.91571 D25 3.12406 0.00421 0.00654 0.10712 0.10239 -3.05674 D26 0.94873 0.00536 0.01048 0.08276 0.09737 1.04610 D27 -0.99296 -0.00033 -0.00531 -0.01236 -0.02366 -1.01663 D28 -1.00496 0.00676 0.01087 0.15501 0.14912 -0.85584 D29 3.10290 0.00791 0.01480 0.13066 0.14410 -3.03618 D30 1.16121 0.00222 -0.00099 0.03554 0.02307 1.18427 D31 1.24043 -0.00304 -0.00593 0.05102 0.03523 1.27566 D32 -0.93490 -0.00189 -0.00199 0.02666 0.03021 -0.90468 D33 -2.87658 -0.00758 -0.01779 -0.06846 -0.09083 -2.96741 D34 -2.19359 -0.00635 -0.01343 -0.04065 -0.05766 -2.25124 D35 0.92179 -0.00861 -0.02082 0.00199 -0.03170 0.89009 D36 -0.06736 -0.00342 -0.00479 -0.02279 -0.02760 -0.09496 D37 3.04802 -0.00569 -0.01218 0.01985 -0.00165 3.04637 D38 1.81178 0.00726 0.00582 0.05247 0.05620 1.86797 D39 -1.35603 0.00500 -0.00157 0.09512 0.08215 -1.27388 D40 0.07044 -0.00063 -0.00008 -0.07988 -0.08033 -0.00988 D41 -3.10536 0.00202 0.00740 -0.06028 -0.04406 3.13377 D42 -3.09512 -0.00312 -0.00692 -0.04217 -0.05661 3.13146 D43 0.01226 -0.00047 0.00056 -0.02257 -0.02034 -0.00808 Item Value Threshold Converged? Maximum Force 0.058614 0.000450 NO RMS Force 0.009403 0.000300 NO Maximum Displacement 0.659344 0.001800 NO RMS Displacement 0.150832 0.001200 NO Predicted change in Energy=-7.435893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974860 -1.391958 0.629788 2 6 0 2.215710 -1.461101 0.681799 3 6 0 1.483918 1.105664 0.648404 4 6 0 0.206838 0.067262 0.615570 5 1 0 0.723110 -1.993609 -0.286115 6 1 0 0.647391 -1.999828 1.518227 7 1 0 -0.504806 0.223935 -0.233410 8 1 0 -0.442252 0.161627 1.529328 9 1 0 1.127638 2.152049 0.730897 10 1 0 2.542277 -2.510726 0.801474 11 6 0 2.383811 0.684526 1.714563 12 1 0 2.749889 1.363406 2.475742 13 6 0 2.745172 -0.581541 1.720723 14 1 0 3.418983 -0.970115 2.478247 15 1 0 2.663518 -1.212879 -0.315973 16 1 0 2.036260 1.152880 -0.323077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.243863 0.000000 3 C 2.549040 2.669254 0.000000 4 C 1.649055 2.525044 1.646296 0.000000 5 H 1.124385 1.856954 3.325305 2.307978 0.000000 6 H 1.125195 1.857273 3.331734 2.298203 1.805940 7 H 2.354916 3.328387 2.347353 1.118817 2.535361 8 H 2.287139 3.227432 2.318915 1.124801 3.049418 9 H 3.548739 3.773747 1.108450 2.281997 4.287708 10 H 1.933369 1.105749 3.771184 3.483512 2.181657 11 C 2.733801 2.387169 1.457347 2.515554 3.732700 12 H 3.761688 3.388424 2.237918 3.406954 4.796377 13 C 2.231798 1.460589 2.363745 2.843493 3.179634 14 H 3.093298 2.217242 3.376635 3.855334 3.994618 15 H 1.943734 1.121470 2.774369 2.922638 2.091797 16 H 2.917314 2.806221 1.118519 2.325169 3.409711 6 7 8 9 10 6 H 0.000000 7 H 3.056291 0.000000 8 H 2.420607 1.764949 0.000000 9 H 4.253070 2.704142 2.657786 0.000000 10 H 2.089340 4.223040 4.071690 4.873157 0.000000 11 C 3.203039 3.514378 2.879994 2.167762 3.326932 12 H 4.080278 4.385309 3.539736 2.509609 4.225538 13 C 2.540321 3.876827 3.278507 3.326964 2.146611 14 H 3.108644 4.916804 4.134057 4.248695 2.440013 15 H 2.836960 3.479874 3.865257 3.844166 1.716914 16 H 3.906267 2.707027 3.249155 1.713124 3.865576 11 12 13 14 15 11 C 0.000000 12 H 1.083643 0.000000 13 C 1.316642 2.086359 0.000000 14 H 2.095861 2.427553 1.085751 0.000000 15 H 2.793110 3.799786 2.133867 2.904709 0.000000 16 H 2.119463 2.896027 2.772705 3.777096 2.447513 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 -0.991821 -0.874239 -0.146910 2 6 0 -1.276246 0.227764 0.354974 3 6 0 1.372803 -0.096627 0.402160 4 6 0 0.576765 -1.364725 -0.282343 5 1 0 -1.593325 -1.598430 0.467891 6 1 0 -1.477654 -0.826582 -1.160695 7 1 0 0.805640 -2.362482 0.169152 8 1 0 0.839239 -1.496132 -1.368168 9 1 0 2.468763 -0.234941 0.310484 10 1 0 -2.357986 0.433638 0.254298 11 6 0 0.863850 1.132772 -0.192318 12 1 0 1.511692 1.895143 -0.608700 13 6 0 -0.443495 1.288337 -0.206303 14 1 0 -0.898982 2.180434 -0.625288 15 1 0 -1.171591 0.188140 1.470847 16 1 0 1.263072 -0.058477 1.514630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9603801 4.6880051 2.7980630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0351705454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882567 -0.009136 -0.003197 -0.470088 Ang= -56.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117914645424 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0054 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 -0.404606451 0.033686146 -0.029391140 2 6 0.349564780 -0.011032055 -0.003081103 3 6 -0.064948955 -0.007714651 -0.015190566 4 6 0.071668531 -0.014933382 0.005455787 5 1 -0.029750798 0.002278874 -0.008639145 6 1 -0.030120603 0.003181458 0.006822268 7 1 0.017079486 -0.003713288 -0.000917429 8 1 0.013949137 0.000280019 -0.003231709 9 1 -0.008419890 0.003543659 0.009585122 10 1 0.017036546 -0.022234962 0.009294511 11 6 -0.002251695 0.023199437 0.006986293 12 1 -0.000221298 0.012710516 0.004559611 13 6 0.049013849 -0.009421032 0.028927282 14 1 0.006258821 -0.007704654 0.005417361 15 1 0.018941476 0.010532601 -0.011636103 16 1 -0.003192935 -0.012658686 -0.004961040 ------------------------------------------------------------------- Cartesian Forces: Max 0.404606451 RMS 0.079901838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.393906779 RMS 0.046249746 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.03D-01 DEPred=-7.44D-02 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.04D+00 DXMaxT set to 4.24D-01 ITU= -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71637. Iteration 1 RMS(Cart)= 0.07848484 RMS(Int)= 0.03424660 Iteration 2 RMS(Cart)= 0.03172851 RMS(Int)= 0.01097231 Iteration 3 RMS(Cart)= 0.01507921 RMS(Int)= 0.00142825 Iteration 4 RMS(Cart)= 0.00006484 RMS(Int)= 0.00142772 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00142772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35056 0.39391 0.53478 0.00000 0.53493 2.88549 R2 3.11626 -0.06698 -0.17355 0.00000 -0.17579 2.94048 R3 2.12478 0.01248 -0.01757 0.00000 -0.01757 2.10721 R4 2.12631 0.01243 -0.01168 0.00000 -0.01168 2.11463 R5 2.08956 0.02714 -0.00315 0.00000 -0.00315 2.08641 R6 2.76011 0.04100 0.03248 0.00000 0.03444 2.79456 R7 2.11927 0.02025 0.02479 0.00000 0.02479 2.14406 R8 3.11105 -0.03728 -0.15548 0.00000 -0.15716 2.95389 R9 2.09467 0.00676 0.00697 0.00000 0.00697 2.10164 R10 2.75399 0.03655 0.04002 0.00000 0.04003 2.79402 R11 2.11370 0.00220 0.03925 0.00000 0.03925 2.15295 R12 2.11426 -0.01069 0.00828 0.00000 0.00828 2.12254 R13 2.12557 -0.01065 -0.00333 0.00000 -0.00333 2.12224 R14 2.04779 0.01109 0.01214 0.00000 0.01214 2.05993 R15 2.48809 0.05054 0.01933 0.00000 0.02156 2.50965 R16 2.05177 0.01042 0.01069 0.00000 0.01069 2.06246 A1 2.11082 -0.06669 -0.18095 0.00000 -0.18166 1.92916 A2 1.80048 0.04375 0.11837 0.00000 0.11982 1.92030 A3 1.80008 0.04091 0.07159 0.00000 0.07451 1.87459 A4 1.94142 -0.00059 0.01596 0.00000 0.01461 1.95603 A5 1.92763 -0.00107 -0.01337 0.00000 -0.01481 1.91282 A6 1.86392 -0.00834 0.00182 0.00000 0.00425 1.86817 A7 1.93041 0.02249 -0.02060 0.00000 -0.02257 1.90784 A8 1.93680 -0.01239 -0.02526 0.00000 -0.02394 1.91286 A9 1.92712 0.00193 0.02870 0.00000 0.02964 1.95676 A10 1.96881 -0.00378 0.03575 0.00000 0.03641 2.00522 A11 1.76040 -0.00190 -0.03536 0.00000 -0.03514 1.72526 A12 1.93351 -0.00496 0.01829 0.00000 0.01687 1.95038 A13 1.92579 -0.02305 0.00081 0.00000 0.00002 1.92580 A14 1.88738 0.03548 -0.01221 0.00000 -0.01270 1.87468 A15 1.97400 -0.00903 0.04640 0.00000 0.04811 2.02212 A16 2.00074 -0.00946 -0.02068 0.00000 -0.01902 1.98173 A17 1.75536 0.01280 -0.06034 0.00000 -0.06071 1.69465 A18 1.92056 -0.01029 0.04385 0.00000 0.04318 1.96374 A19 1.76877 0.05960 0.17145 0.00000 0.16953 1.93830 A20 2.01163 -0.02070 -0.03956 0.00000 -0.03989 1.97174 A21 1.91346 -0.01924 0.02090 0.00000 0.01960 1.93305 A22 2.00449 -0.02340 -0.10792 0.00000 -0.10730 1.89719 A23 1.95901 -0.01735 -0.06725 0.00000 -0.06333 1.89567 A24 1.81073 0.01755 0.01064 0.00000 0.01244 1.82317 A25 2.14295 -0.01495 0.04496 0.00000 0.04503 2.18797 A26 2.03843 0.01411 -0.01892 0.00000 -0.01899 2.01944 A27 2.10181 0.00084 -0.02625 0.00000 -0.02616 2.07565 A28 2.06718 -0.02042 -0.01401 0.00000 -0.01259 2.05459 A29 2.10102 0.00575 0.05301 0.00000 0.05238 2.15340 A30 2.11499 0.01467 -0.03940 0.00000 -0.04010 2.07489 D1 3.02640 -0.00338 -0.00974 0.00000 -0.01159 3.01482 D2 0.82759 -0.00604 -0.02271 0.00000 -0.02480 0.80279 D3 -1.32331 0.00755 -0.04829 0.00000 -0.05027 -1.37358 D4 -1.07480 -0.01204 -0.02543 0.00000 -0.02404 -1.09884 D5 3.00957 -0.01470 -0.03841 0.00000 -0.03726 2.97232 D6 0.85867 -0.00111 -0.06398 0.00000 -0.06273 0.79594 D7 0.86349 0.00774 0.06669 0.00000 0.06528 0.92877 D8 -1.33532 0.00508 0.05372 0.00000 0.05207 -1.28325 D9 2.79697 0.01867 0.02814 0.00000 0.02659 2.82356 D10 0.02152 0.00237 0.08779 0.00000 0.08795 0.10947 D11 2.19706 0.00391 0.04842 0.00000 0.04933 2.24639 D12 -2.05160 -0.00044 0.05081 0.00000 0.05314 -1.99846 D13 -2.09346 -0.00488 0.05458 0.00000 0.05401 -2.03945 D14 0.08208 -0.00334 0.01521 0.00000 0.01540 0.09747 D15 2.11661 -0.00769 0.01760 0.00000 0.01920 2.13581 D16 2.12319 0.00658 0.05100 0.00000 0.04912 2.17230 D17 -1.98447 0.00812 0.01162 0.00000 0.01050 -1.97396 D18 0.05006 0.00376 0.01401 0.00000 0.01431 0.06437 D19 -0.91929 0.02017 -0.04084 0.00000 -0.04364 -0.96293 D20 2.22026 0.02029 -0.01309 0.00000 -0.01459 2.20567 D21 -3.09657 0.00290 -0.02017 0.00000 -0.02215 -3.11872 D22 0.04298 0.00303 0.00758 0.00000 0.00690 0.04988 D23 1.22793 0.01047 -0.00924 0.00000 -0.01079 1.21713 D24 -1.91571 0.01059 0.01851 0.00000 0.01826 -1.89745 D25 -3.05674 0.00177 -0.07335 0.00000 -0.07141 -3.12815 D26 1.04610 -0.00128 -0.06976 0.00000 -0.07062 0.97549 D27 -1.01663 0.00528 0.01695 0.00000 0.01831 -0.99831 D28 -0.85584 -0.00100 -0.10682 0.00000 -0.10382 -0.95966 D29 -3.03618 -0.00405 -0.10323 0.00000 -0.10303 -3.13921 D30 1.18427 0.00251 -0.01652 0.00000 -0.01410 1.17018 D31 1.27566 0.00520 -0.02523 0.00000 -0.02359 1.25207 D32 -0.90468 0.00215 -0.02164 0.00000 -0.02279 -0.92748 D33 -2.96741 0.00871 0.06506 0.00000 0.06614 -2.90127 D34 -2.25124 0.01546 0.04130 0.00000 0.04177 -2.20947 D35 0.89009 0.01397 0.02271 0.00000 0.02502 0.91511 D36 -0.09496 0.00607 0.01977 0.00000 0.01963 -0.07533 D37 3.04637 0.00458 0.00118 0.00000 0.00288 3.04925 D38 1.86797 0.00984 -0.04026 0.00000 -0.03992 1.82805 D39 -1.27388 0.00834 -0.05885 0.00000 -0.05667 -1.33056 D40 -0.00988 0.01762 0.05754 0.00000 0.05742 0.04754 D41 3.13377 0.01751 0.03156 0.00000 0.02960 -3.11981 D42 3.13146 0.01616 0.04055 0.00000 0.04182 -3.10991 D43 -0.00808 0.01605 0.01457 0.00000 0.01400 0.00593 Item Value Threshold Converged? Maximum Force 0.393907 0.000450 NO RMS Force 0.046250 0.000300 NO Maximum Displacement 0.470824 0.001800 NO RMS Displacement 0.108237 0.001200 NO Predicted change in Energy=-5.215033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813170 -1.441173 0.589551 2 6 0 2.337661 -1.462347 0.673307 3 6 0 1.462027 1.046843 0.623315 4 6 0 0.283375 0.020536 0.652499 5 1 0 0.473961 -1.970518 -0.331399 6 1 0 0.421827 -2.020185 1.463503 7 1 0 -0.427991 0.265283 -0.181545 8 1 0 -0.314090 0.187342 1.588679 9 1 0 1.071073 2.086302 0.682790 10 1 0 2.684163 -2.507160 0.758723 11 6 0 2.380558 0.697201 1.727895 12 1 0 2.724409 1.382015 2.503166 13 6 0 2.787200 -0.566637 1.760741 14 1 0 3.450248 -0.886303 2.566564 15 1 0 2.823556 -1.197728 -0.317233 16 1 0 2.001170 1.156122 -0.374367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526937 0.000000 3 C 2.571455 2.658057 0.000000 4 C 1.556033 2.533666 1.563130 0.000000 5 H 1.115087 2.177395 3.315452 2.229053 0.000000 6 H 1.119016 2.146163 3.345832 2.200327 1.796346 7 H 2.246567 3.371099 2.197908 1.123197 2.415529 8 H 2.218340 3.254407 2.196647 1.123041 2.994008 9 H 3.538119 3.767923 1.112140 2.211057 4.224087 10 H 2.159991 1.104081 3.760703 3.487737 2.522170 11 C 2.885338 2.403673 1.478529 2.452046 3.872019 12 H 3.909622 3.404167 2.289059 3.352199 4.933432 13 C 2.456276 1.478816 2.377633 2.800377 3.420382 14 H 3.342251 2.270264 3.386192 3.809866 4.293250 15 H 2.218823 1.134586 2.788636 2.979441 2.473460 16 H 3.014369 2.840286 1.139291 2.301049 3.479956 6 7 8 9 10 6 H 0.000000 7 H 2.941384 0.000000 8 H 2.330326 1.775596 0.000000 9 H 4.230162 2.512046 2.519000 0.000000 10 H 2.419096 4.272709 4.115664 4.869057 0.000000 11 C 3.360166 3.423516 2.745991 2.176373 3.361458 12 H 4.237658 4.288634 3.390576 2.557989 4.262673 13 C 2.792158 3.847339 3.196262 3.338436 2.186387 14 H 3.416689 4.890704 4.034750 4.247995 2.546047 15 H 3.100929 3.568104 3.923741 3.854360 1.700507 16 H 3.995124 2.594531 3.186300 1.687570 3.894869 11 12 13 14 15 11 C 0.000000 12 H 1.090068 0.000000 13 C 1.328052 2.086236 0.000000 14 H 2.086884 2.382463 1.091407 0.000000 15 H 2.823039 3.823552 2.171998 2.967493 0.000000 16 H 2.184960 2.975617 2.853844 3.862693 2.494031 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 -1.390704 -0.395495 -0.190656 2 6 0 -0.943099 0.939574 0.399919 3 6 0 1.074796 -0.790395 0.423952 4 6 0 -0.194021 -1.387142 -0.266969 5 1 0 -2.240525 -0.809064 0.401107 6 1 0 -1.776677 -0.193036 -1.221303 7 1 0 -0.421037 -2.384651 0.196725 8 1 0 0.058024 -1.625284 -1.335137 9 1 0 1.925962 -1.502409 0.350409 10 1 0 -1.769727 1.667596 0.324667 11 6 0 1.345360 0.520445 -0.204175 12 1 0 2.295658 0.825994 -0.642149 13 6 0 0.321235 1.365273 -0.238153 14 1 0 0.457711 2.340469 -0.708830 15 1 0 -0.850244 0.897086 1.529900 16 1 0 1.039457 -0.730258 1.561106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7701324 4.5842318 2.7441384 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5798861891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975816 -0.003020 -0.000095 -0.218574 Ang= -25.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964009 0.005584 0.003618 0.265788 Ang= 30.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.432659280384E-02 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0002 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 -0.001033588 0.027429670 0.001792897 2 6 -0.001422902 -0.009801449 -0.010156641 3 6 -0.020988717 0.005867876 -0.005096596 4 6 0.022002454 -0.000468472 -0.011502436 5 1 -0.000875847 0.003478477 -0.002263094 6 1 -0.002933572 0.001268397 0.000559670 7 1 0.005931264 -0.005775290 -0.000927798 8 1 0.005447934 -0.002688494 -0.000170485 9 1 -0.008288934 0.004720114 0.011370964 10 1 0.002158433 -0.012436109 0.012436530 11 6 -0.001558219 0.010658821 -0.005426387 12 1 -0.005022501 0.011597879 -0.001353004 13 6 0.013749479 -0.014703047 -0.000810306 14 1 0.003095446 -0.011134663 -0.000273315 15 1 -0.006721114 0.010259324 0.004351883 16 1 -0.003539616 -0.018273035 0.007468118 ------------------------------------------------------------------- Cartesian Forces: Max 0.027429670 RMS 0.009312566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030085532 RMS 0.007168697 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00416 0.00469 0.00857 0.01314 Eigenvalues --- 0.01488 0.01994 0.02078 0.02204 0.02468 Eigenvalues --- 0.02559 0.02986 0.03435 0.03739 0.04226 Eigenvalues --- 0.04598 0.05205 0.05669 0.05964 0.07230 Eigenvalues --- 0.07825 0.09485 0.09576 0.10252 0.10573 Eigenvalues --- 0.11298 0.16722 0.18138 0.20693 0.25278 Eigenvalues --- 0.26790 0.30352 0.31952 0.32065 0.32289 Eigenvalues --- 0.32408 0.32651 0.33363 0.35381 0.36709 Eigenvalues --- 0.40446 0.68602 RFO step: Lambda=-2.41710651D-02 EMin= 1.12918503D-03 Quartic linear search produced a step of -0.00729. Iteration 1 RMS(Cart)= 0.07696712 RMS(Int)= 0.00398707 Iteration 2 RMS(Cart)= 0.00463586 RMS(Int)= 0.00133238 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00133234 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88549 -0.00299 0.00154 -0.00618 -0.00346 2.88203 R2 2.94048 -0.02305 -0.00048 -0.07267 -0.07301 2.86747 R3 2.10721 0.00048 -0.00005 0.01147 0.01142 2.11863 R4 2.11463 0.00081 -0.00003 0.00864 0.00861 2.12325 R5 2.08641 0.01341 -0.00001 0.03119 0.03118 2.11759 R6 2.79456 -0.00011 0.00008 -0.00175 -0.00254 2.79202 R7 2.14406 -0.00428 0.00007 0.05401 0.05408 2.19814 R8 2.95389 -0.02728 -0.00044 -0.11647 -0.11804 2.83585 R9 2.10164 0.00793 0.00002 0.01209 0.01211 2.11375 R10 2.79402 0.00164 0.00012 0.00793 0.00878 2.80279 R11 2.15295 -0.00997 0.00011 -0.05325 -0.05314 2.09981 R12 2.12254 -0.00433 0.00002 -0.00921 -0.00919 2.11335 R13 2.12224 -0.00344 -0.00001 -0.00134 -0.00135 2.12089 R14 2.05993 0.00474 0.00004 0.00578 0.00582 2.06575 R15 2.50965 0.03009 0.00004 0.02122 0.02117 2.53083 R16 2.06246 0.00494 0.00003 0.00634 0.00637 2.06883 A1 1.92916 0.00625 -0.00052 0.06757 0.06488 1.99403 A2 1.92030 -0.00086 0.00033 -0.04338 -0.04297 1.87733 A3 1.87459 0.00011 0.00019 0.01401 0.01442 1.88902 A4 1.95603 -0.00491 0.00006 -0.01888 -0.01676 1.93927 A5 1.91282 -0.00247 -0.00003 -0.00109 -0.00311 1.90971 A6 1.86817 0.00189 -0.00001 -0.01965 -0.02002 1.84815 A7 1.90784 0.00508 -0.00005 0.07798 0.07882 1.98667 A8 1.91286 0.00183 -0.00008 0.03158 0.02911 1.94197 A9 1.95676 -0.00775 0.00008 -0.04539 -0.04476 1.91200 A10 2.00522 -0.00505 0.00010 -0.05768 -0.05820 1.94702 A11 1.72526 0.00710 -0.00010 0.06296 0.06183 1.78708 A12 1.95038 -0.00121 0.00006 -0.06911 -0.07052 1.87986 A13 1.92580 -0.00143 0.00001 -0.00060 0.00118 1.92698 A14 1.87468 0.00668 -0.00003 0.10605 0.10248 1.97715 A15 2.02212 -0.01158 0.00012 -0.17038 -0.16962 1.85250 A16 1.98173 -0.00208 -0.00007 -0.02602 -0.02771 1.95401 A17 1.69465 0.01017 -0.00017 0.14310 0.14421 1.83886 A18 1.96374 -0.00230 0.00013 -0.06004 -0.05762 1.90613 A19 1.93830 0.00792 0.00051 -0.00604 -0.00973 1.92857 A20 1.97174 -0.00507 -0.00011 -0.02008 -0.01962 1.95213 A21 1.93305 -0.00400 0.00007 -0.03253 -0.03083 1.90222 A22 1.89719 -0.00131 -0.00032 0.02894 0.03084 1.92803 A23 1.89567 -0.00217 -0.00022 -0.00499 -0.00556 1.89011 A24 1.82317 0.00437 0.00002 0.03815 0.03719 1.86036 A25 2.18797 -0.01092 0.00013 -0.07840 -0.07741 2.11056 A26 2.01944 -0.00250 -0.00005 0.01988 0.01819 2.03763 A27 2.07565 0.01337 -0.00008 0.05833 0.05896 2.13461 A28 2.05459 -0.00817 -0.00005 -0.01545 -0.01882 2.03577 A29 2.15340 -0.00675 0.00016 -0.04631 -0.04487 2.10853 A30 2.07489 0.01500 -0.00011 0.06271 0.06390 2.13878 D1 3.01482 -0.00155 -0.00001 -0.01124 -0.01067 3.00415 D2 0.80279 0.00001 -0.00005 -0.01505 -0.01655 0.78625 D3 -1.37358 0.00576 -0.00012 0.08345 0.08316 -1.29042 D4 -1.09884 -0.00406 -0.00008 -0.01868 -0.01869 -1.11754 D5 2.97232 -0.00250 -0.00012 -0.02249 -0.02457 2.94774 D6 0.79594 0.00326 -0.00019 0.07600 0.07513 0.87108 D7 0.92877 -0.00220 0.00020 -0.05711 -0.05674 0.87204 D8 -1.28325 -0.00064 0.00017 -0.06092 -0.06262 -1.34587 D9 2.82356 0.00511 0.00009 0.03757 0.03709 2.86065 D10 0.10947 -0.00063 0.00025 -0.08687 -0.08817 0.02130 D11 2.24639 -0.00010 0.00013 -0.06816 -0.06939 2.17700 D12 -1.99846 -0.00050 0.00013 -0.05458 -0.05520 -2.05366 D13 -2.03945 -0.00058 0.00016 -0.06658 -0.06711 -2.10656 D14 0.09747 -0.00005 0.00004 -0.04787 -0.04834 0.04913 D15 2.13581 -0.00045 0.00004 -0.03430 -0.03415 2.10166 D16 2.17230 0.00177 0.00016 -0.02949 -0.03024 2.14206 D17 -1.97396 0.00229 0.00004 -0.01078 -0.01147 -1.98544 D18 0.06437 0.00189 0.00004 0.00279 0.00272 0.06709 D19 -0.96293 0.01075 -0.00010 0.12857 0.12695 -0.83598 D20 2.20567 0.00666 -0.00003 0.08604 0.08491 2.29058 D21 -3.11872 0.00628 -0.00004 0.04261 0.04337 -3.07535 D22 0.04988 0.00219 0.00003 0.00008 0.00133 0.05122 D23 1.21713 0.00122 -0.00002 0.04393 0.04267 1.25980 D24 -1.89745 -0.00287 0.00006 0.00139 0.00063 -1.89681 D25 -3.12815 0.00206 -0.00023 0.10079 0.09904 -3.02911 D26 0.97549 0.00402 -0.00020 0.11000 0.10902 1.08450 D27 -0.99831 0.00068 0.00004 0.05304 0.05151 -0.94680 D28 -0.95966 0.00300 -0.00033 0.13836 0.13787 -0.82179 D29 -3.13921 0.00496 -0.00030 0.14757 0.14785 -2.99136 D30 1.17018 0.00162 -0.00007 0.09061 0.09035 1.26052 D31 1.25207 -0.00320 -0.00008 0.01845 0.01764 1.26971 D32 -0.92748 -0.00124 -0.00005 0.02766 0.02762 -0.89986 D33 -2.90127 -0.00458 0.00018 -0.02930 -0.02989 -2.93116 D34 -2.20947 -0.00430 0.00012 -0.05441 -0.05636 -2.26583 D35 0.91511 -0.00756 0.00005 -0.06658 -0.06861 0.84650 D36 -0.07533 -0.00269 0.00006 0.00368 0.00244 -0.07289 D37 3.04925 -0.00595 -0.00001 -0.00849 -0.00980 3.03944 D38 1.82805 0.00730 -0.00012 0.12948 0.12871 1.95676 D39 -1.33056 0.00404 -0.00019 0.11731 0.11646 -1.21409 D40 0.04754 0.00135 0.00017 -0.01919 -0.02107 0.02647 D41 -3.11981 0.00492 0.00011 0.01969 0.02000 -3.09981 D42 -3.10991 -0.00193 0.00011 -0.03192 -0.03491 3.13837 D43 0.00593 0.00165 0.00005 0.00697 0.00616 0.01208 Item Value Threshold Converged? Maximum Force 0.030086 0.000450 NO RMS Force 0.007169 0.000300 NO Maximum Displacement 0.267095 0.001800 NO RMS Displacement 0.076748 0.001200 NO Predicted change in Energy=-1.606289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810950 -1.376128 0.599522 2 6 0 2.329079 -1.478967 0.702742 3 6 0 1.412285 1.028113 0.685298 4 6 0 0.280742 0.045610 0.605938 5 1 0 0.497417 -1.919856 -0.329451 6 1 0 0.360883 -1.946522 1.456556 7 1 0 -0.357669 0.255760 -0.287897 8 1 0 -0.372945 0.187534 1.507141 9 1 0 1.018244 2.067799 0.807521 10 1 0 2.703724 -2.526398 0.837749 11 6 0 2.412073 0.687977 1.726708 12 1 0 2.739601 1.433597 2.455916 13 6 0 2.857842 -0.574785 1.744754 14 1 0 3.566777 -0.938389 2.495581 15 1 0 2.809888 -1.170534 -0.310539 16 1 0 1.903425 1.014781 -0.311349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525105 0.000000 3 C 2.479785 2.669507 0.000000 4 C 1.517399 2.555267 1.500666 0.000000 5 H 1.121131 2.148207 3.249188 2.187455 0.000000 6 H 1.123573 2.158851 3.247882 2.167617 1.791417 7 H 2.194594 3.348023 2.162493 1.118335 2.337991 8 H 2.161115 3.274938 2.137532 1.122326 2.927746 9 H 3.456424 3.782700 1.118550 2.161896 4.179158 10 H 2.227659 1.120578 3.784918 3.541158 2.568665 11 C 2.845114 2.398133 1.483173 2.492254 3.833340 12 H 3.880779 3.424205 2.249727 3.375635 4.902174 13 C 2.478603 1.477472 2.404447 2.885002 3.418062 14 H 3.373609 2.244637 3.433088 3.916252 4.285448 15 H 2.205954 1.163205 2.789092 2.952205 2.430918 16 H 2.782020 2.725499 1.111172 2.100906 3.254118 6 7 8 9 10 6 H 0.000000 7 H 2.899910 0.000000 8 H 2.257268 1.796399 0.000000 9 H 4.119241 2.525186 2.441367 0.000000 10 H 2.491602 4.287144 4.156850 4.893710 0.000000 11 C 3.349768 3.452088 2.838129 2.166003 3.347763 12 H 4.252320 4.302196 3.484363 2.466270 4.278003 13 C 2.863481 3.893711 3.327999 3.353473 2.157591 14 H 3.517621 4.957320 4.214988 4.287392 2.452558 15 H 3.118077 3.473938 3.908802 3.866115 1.779944 16 H 3.778126 2.385206 3.028713 1.773207 3.807998 11 12 13 14 15 11 C 0.000000 12 H 1.093146 0.000000 13 C 1.339256 2.133854 0.000000 14 H 2.137656 2.512391 1.094778 0.000000 15 H 2.786162 3.799962 2.140431 2.915662 0.000000 16 H 2.125841 2.921019 2.768608 3.802693 2.365857 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 -0.693076 1.214577 -0.204724 2 6 0 0.726943 1.140205 0.346601 3 6 0 -0.566574 -1.194882 0.367849 4 6 0 -1.429236 -0.112269 -0.211603 5 1 0 -1.248994 1.981721 0.394761 6 1 0 -0.642965 1.619397 -1.251637 7 1 0 -2.401803 -0.051482 0.337115 8 1 0 -1.675840 -0.387600 -1.271317 9 1 0 -1.062963 -2.190986 0.255920 10 1 0 1.311581 2.087883 0.220896 11 6 0 0.813429 -1.198775 -0.175639 12 1 0 1.263472 -2.118067 -0.559477 13 6 0 1.454371 -0.023135 -0.201497 14 1 0 2.460663 0.089980 -0.617575 15 1 0 0.689734 1.021394 1.503124 16 1 0 -0.528029 -1.006576 1.462270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8645588 4.6101213 2.7149662 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9406261911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.778731 0.006531 0.003492 0.627314 Ang= 77.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.542858110919E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9997 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 0.002987941 -0.013497019 -0.001755017 2 6 0.012794949 -0.001832076 -0.021466479 3 6 0.002697812 0.022783214 -0.002012654 4 6 -0.003613097 -0.010601102 0.010203294 5 1 -0.001294939 0.002172873 -0.001356327 6 1 0.000219621 0.001160774 0.000222076 7 1 0.001306277 -0.001370317 -0.001875338 8 1 -0.002235878 -0.000861455 0.000173971 9 1 -0.001385875 0.001828424 0.004433546 10 1 -0.008029805 -0.000934332 0.004247600 11 6 -0.002971848 -0.001434600 0.002651539 12 1 -0.001292119 0.004362123 -0.001119582 13 6 0.000689236 0.001828288 0.003323552 14 1 0.001643921 -0.002987567 -0.001580845 15 1 -0.010890843 -0.002344513 0.015455630 16 1 0.009374646 0.001727285 -0.009544966 ------------------------------------------------------------------- Cartesian Forces: Max 0.022783214 RMS 0.006962237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018586946 RMS 0.004290967 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.76D-03 DEPred=-1.61D-02 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 7.1352D-01 1.7212D+00 Trust test= 6.07D-01 RLast= 5.74D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00411 0.00491 0.00871 0.01306 Eigenvalues --- 0.01529 0.01980 0.02081 0.02217 0.02394 Eigenvalues --- 0.02633 0.03264 0.03561 0.04187 0.04411 Eigenvalues --- 0.04584 0.05255 0.05657 0.06008 0.07316 Eigenvalues --- 0.08550 0.09175 0.09613 0.10236 0.10913 Eigenvalues --- 0.11461 0.16684 0.17985 0.20429 0.25426 Eigenvalues --- 0.28939 0.29982 0.31905 0.32195 0.32312 Eigenvalues --- 0.32462 0.32838 0.33407 0.35371 0.36793 Eigenvalues --- 0.40400 0.63969 RFO step: Lambda=-1.60503485D-02 EMin= 1.18818390D-03 Quartic linear search produced a step of -0.17115. Iteration 1 RMS(Cart)= 0.08784693 RMS(Int)= 0.00706710 Iteration 2 RMS(Cart)= 0.00702407 RMS(Int)= 0.00245190 Iteration 3 RMS(Cart)= 0.00004764 RMS(Int)= 0.00245155 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00245155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88203 -0.00494 0.00059 -0.08011 -0.08119 2.80085 R2 2.86747 0.00465 0.01250 -0.09341 -0.07886 2.78861 R3 2.11863 0.00043 -0.00195 0.00876 0.00680 2.12543 R4 2.12325 -0.00051 -0.00147 0.01015 0.00868 2.13193 R5 2.11759 -0.00130 -0.00534 0.02932 0.02398 2.14157 R6 2.79202 0.00707 0.00043 0.05731 0.05528 2.84730 R7 2.19814 -0.01859 -0.00926 -0.22248 -0.23174 1.96640 R8 2.83585 0.01751 0.02020 0.04275 0.06612 2.90197 R9 2.11375 0.00267 -0.00207 0.00423 0.00215 2.11591 R10 2.80279 0.00089 -0.00150 0.02797 0.02703 2.82982 R11 2.09981 0.01268 0.00909 0.11093 0.12003 2.21984 R12 2.11335 0.00050 0.00157 -0.00532 -0.00375 2.10960 R13 2.12089 0.00133 0.00023 -0.00769 -0.00745 2.11343 R14 2.06575 0.00184 -0.00100 0.01125 0.01026 2.07600 R15 2.53083 0.01017 -0.00362 0.01447 0.00895 2.53978 R16 2.06883 0.00097 -0.00109 0.00818 0.00709 2.07592 A1 1.99403 -0.00174 -0.01110 -0.07501 -0.08763 1.90640 A2 1.87733 0.00191 0.00735 0.07218 0.07716 1.95449 A3 1.88902 0.00070 -0.00247 0.08622 0.08258 1.97160 A4 1.93927 -0.00048 0.00287 -0.02001 -0.01532 1.92395 A5 1.90971 -0.00066 0.00053 -0.03108 -0.02581 1.88390 A6 1.84815 0.00048 0.00343 -0.02528 -0.02707 1.82108 A7 1.98667 -0.00568 -0.01349 -0.02855 -0.03847 1.94820 A8 1.94197 -0.00128 -0.00498 0.06544 0.05905 2.00102 A9 1.91200 -0.00062 0.00766 -0.10589 -0.09997 1.81203 A10 1.94702 0.00387 0.00996 -0.05636 -0.04605 1.90097 A11 1.78708 0.00378 -0.01058 0.15328 0.14256 1.92964 A12 1.87986 0.00055 0.01207 -0.02672 -0.01137 1.86848 A13 1.92698 0.00481 -0.00020 -0.00256 -0.00405 1.92293 A14 1.97715 -0.01078 -0.01754 -0.08062 -0.09843 1.87873 A15 1.85250 0.00502 0.02903 0.05788 0.08123 1.93373 A16 1.95401 0.00213 0.00474 0.02865 0.03091 1.98492 A17 1.83886 -0.00058 -0.02468 0.09837 0.07198 1.91084 A18 1.90613 0.00024 0.00986 -0.08884 -0.07524 1.83089 A19 1.92857 0.00789 0.00167 0.15238 0.15691 2.08548 A20 1.95213 -0.00364 0.00336 -0.04658 -0.04164 1.91049 A21 1.90222 -0.00252 0.00528 -0.00392 0.00519 1.90741 A22 1.92803 -0.00276 -0.00528 -0.07957 -0.08477 1.84325 A23 1.89011 -0.00067 0.00095 -0.08142 -0.08473 1.80538 A24 1.86036 0.00150 -0.00636 0.05374 0.04351 1.90386 A25 2.11056 -0.00495 0.01325 -0.05383 -0.04141 2.06915 A26 2.03763 0.00147 -0.00311 -0.00834 -0.01029 2.02734 A27 2.13461 0.00349 -0.01009 0.06302 0.05209 2.18670 A28 2.03577 0.00319 0.00322 0.02727 0.02753 2.06330 A29 2.10853 -0.00509 0.00768 -0.09461 -0.08594 2.02259 A30 2.13878 0.00188 -0.01094 0.06634 0.05541 2.19419 D1 3.00415 -0.00174 0.00183 -0.08778 -0.08419 2.91996 D2 0.78625 -0.00129 0.00283 -0.04272 -0.03828 0.74796 D3 -1.29042 -0.00078 -0.01423 0.01768 0.00614 -1.28427 D4 -1.11754 -0.00211 0.00320 -0.11041 -0.10940 -1.22694 D5 2.94774 -0.00165 0.00421 -0.06534 -0.06349 2.88425 D6 0.87108 -0.00114 -0.01286 -0.00494 -0.01907 0.85201 D7 0.87204 -0.00024 0.00971 -0.06110 -0.04888 0.82315 D8 -1.34587 0.00021 0.01072 -0.01603 -0.00297 -1.34884 D9 2.86065 0.00072 -0.00635 0.04437 0.04145 2.90210 D10 0.02130 0.00137 0.01509 -0.00976 0.00451 0.02582 D11 2.17700 0.00095 0.01188 -0.03485 -0.02445 2.15255 D12 -2.05366 -0.00098 0.00945 0.00103 0.00710 -2.04656 D13 -2.10656 0.00050 0.01149 -0.03448 -0.02212 -2.12868 D14 0.04913 0.00007 0.00827 -0.05958 -0.05108 -0.00195 D15 2.10166 -0.00186 0.00585 -0.02369 -0.01953 2.08213 D16 2.14206 0.00059 0.00518 0.02707 0.03363 2.17569 D17 -1.98544 0.00017 0.00196 0.00198 0.00467 -1.98077 D18 0.06709 -0.00176 -0.00047 0.03786 0.03622 0.10331 D19 -0.83598 -0.00097 -0.02173 0.09498 0.07734 -0.75865 D20 2.29058 -0.00236 -0.01453 0.02196 0.01260 2.30318 D21 -3.07535 0.00458 -0.00742 0.12586 0.11994 -2.95541 D22 0.05122 0.00319 -0.00023 0.05284 0.05520 0.10641 D23 1.25980 -0.00214 -0.00730 -0.01297 -0.01891 1.24090 D24 -1.89681 -0.00354 -0.00011 -0.08599 -0.08365 -1.98046 D25 -3.02911 0.00153 -0.01695 0.06895 0.05101 -2.97811 D26 1.08450 0.00258 -0.01866 0.07715 0.06087 1.14537 D27 -0.94680 0.00270 -0.00882 0.10390 0.09256 -0.85425 D28 -0.82179 -0.00014 -0.02360 0.04232 0.01700 -0.80479 D29 -2.99136 0.00091 -0.02531 0.05051 0.02686 -2.96450 D30 1.26052 0.00103 -0.01546 0.07726 0.05855 1.31907 D31 1.26971 -0.00278 -0.00302 -0.07576 -0.08186 1.18786 D32 -0.89986 -0.00174 -0.00473 -0.06756 -0.07200 -0.97185 D33 -2.93116 -0.00162 0.00512 -0.04081 -0.04031 -2.97147 D34 -2.26583 -0.00267 0.00965 -0.05498 -0.04145 -2.30728 D35 0.84650 -0.00230 0.01174 -0.02191 -0.00994 0.83656 D36 -0.07289 -0.00309 -0.00042 -0.09986 -0.09892 -0.17181 D37 3.03944 -0.00272 0.00168 -0.06679 -0.06741 2.97203 D38 1.95676 -0.00240 -0.02203 -0.01746 -0.04111 1.91565 D39 -1.21409 -0.00203 -0.01993 0.01561 -0.00960 -1.22369 D40 0.02647 -0.00419 0.00361 -0.14265 -0.13781 -0.11134 D41 -3.09981 -0.00271 -0.00342 -0.06674 -0.06471 3.11867 D42 3.13837 -0.00397 0.00598 -0.11124 -0.10569 3.03268 D43 0.01208 -0.00249 -0.00105 -0.03532 -0.03259 -0.02051 Item Value Threshold Converged? Maximum Force 0.018587 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.367646 0.001800 NO RMS Displacement 0.088863 0.001200 NO Predicted change in Energy=-1.174650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812553 -1.434171 0.589883 2 6 0 2.290282 -1.484454 0.692535 3 6 0 1.420757 1.093509 0.678247 4 6 0 0.372088 -0.025837 0.603422 5 1 0 0.437020 -1.950318 -0.336177 6 1 0 0.294017 -1.968597 1.437390 7 1 0 -0.227588 0.185180 -0.314240 8 1 0 -0.264368 0.153494 1.505388 9 1 0 0.920595 2.080403 0.850249 10 1 0 2.657855 -2.532578 0.917543 11 6 0 2.404961 0.722863 1.744268 12 1 0 2.680745 1.480324 2.490632 13 6 0 2.883081 -0.532381 1.698700 14 1 0 3.623675 -0.961932 2.387010 15 1 0 2.615338 -1.177012 -0.246942 16 1 0 2.051307 1.141096 -0.311720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482144 0.000000 3 C 2.601325 2.720693 0.000000 4 C 1.475669 2.411426 1.535657 0.000000 5 H 1.124731 2.170221 3.355842 2.142589 0.000000 6 H 1.128166 2.185013 3.349975 2.115635 1.779417 7 H 2.126412 3.184485 2.127706 1.116352 2.236635 8 H 2.125698 3.141630 2.099390 1.118382 2.882591 9 H 3.525861 3.822188 1.119690 2.190441 4.229440 10 H 2.172326 1.133270 3.838773 3.406927 2.615903 11 C 2.919104 2.447763 1.497477 2.448398 3.917517 12 H 3.949339 3.489345 2.240968 3.340656 4.979403 13 C 2.515907 1.506726 2.413138 2.785913 3.483459 14 H 3.369731 2.218606 3.463749 3.824955 4.306672 15 H 2.004106 1.040576 2.727318 2.660920 2.313230 16 H 2.996565 2.821196 1.174688 2.240311 3.487601 6 7 8 9 10 6 H 0.000000 7 H 2.824718 0.000000 8 H 2.195378 1.820275 0.000000 9 H 4.139049 2.503244 2.355063 0.000000 10 H 2.485166 4.150817 4.012472 4.929725 0.000000 11 C 3.434271 3.384800 2.739811 2.201255 3.368282 12 H 4.324447 4.243007 3.377110 2.479733 4.310280 13 C 2.972247 3.774001 3.227109 3.376072 2.159101 14 H 3.605798 4.841988 4.139844 4.350181 2.357768 15 H 2.975251 3.153145 3.624033 3.832327 1.787566 16 H 3.977140 2.471264 3.104769 1.873760 3.921080 11 12 13 14 15 11 C 0.000000 12 H 1.098573 0.000000 13 C 1.343992 2.172344 0.000000 14 H 2.176446 2.620013 1.098528 0.000000 15 H 2.760200 3.815761 2.067066 2.828553 0.000000 16 H 2.127692 2.892135 2.744843 3.765397 2.386619 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 -1.431686 -0.231464 -0.198647 2 6 0 -0.859343 1.019867 0.352119 3 6 0 1.002388 -0.964101 0.353998 4 6 0 -0.393913 -1.280567 -0.201372 5 1 0 -2.330705 -0.575118 0.383321 6 1 0 -1.810495 -0.114662 -1.254876 7 1 0 -0.755339 -2.162802 0.379383 8 1 0 -0.189463 -1.595182 -1.254935 9 1 0 1.708552 -1.802000 0.123864 10 1 0 -1.537562 1.907904 0.163145 11 6 0 1.427819 0.355228 -0.212408 12 1 0 2.434344 0.441332 -0.644098 13 6 0 0.525309 1.348672 -0.142705 14 1 0 0.678374 2.379676 -0.489642 15 1 0 -0.781777 0.829829 1.372250 16 1 0 0.960629 -0.794794 1.515671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9534851 4.5488368 2.7041265 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0965214942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816531 -0.009981 -0.000482 -0.577215 Ang= -70.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.688598257372E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0003 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 -0.018706984 -0.017870773 0.011297052 2 6 0.022369935 -0.024750388 0.054058306 3 6 0.022137552 -0.015165502 -0.011377044 4 6 -0.019619531 0.050531882 -0.005558184 5 1 0.004655890 -0.000933076 -0.001152736 6 1 0.005260565 -0.002300599 0.000319401 7 1 -0.006390926 0.000632567 -0.002550992 8 1 -0.007885385 -0.001211433 0.001617953 9 1 0.003130010 -0.003879621 -0.000655508 10 1 -0.003079678 0.005337265 -0.001833265 11 6 0.000466489 -0.000901340 -0.006249982 12 1 0.001988787 -0.002175039 -0.002836720 13 6 -0.014300812 -0.005875774 0.004019754 14 1 -0.000242371 0.004292559 -0.000784648 15 1 0.030505050 0.012848205 -0.058953379 16 1 -0.020288592 0.001421066 0.020639993 ------------------------------------------------------------------- Cartesian Forces: Max 0.058953379 RMS 0.017458588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066550878 RMS 0.010740610 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.23D-02 DEPred=-1.17D-02 R=-1.05D+00 Trust test=-1.05D+00 RLast= 6.24D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69936. Iteration 1 RMS(Cart)= 0.06181609 RMS(Int)= 0.00248731 Iteration 2 RMS(Cart)= 0.00269099 RMS(Int)= 0.00051822 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00051819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80085 0.03222 0.05678 0.00000 0.05710 2.85794 R2 2.78861 0.03894 0.05515 0.00000 0.05475 2.84336 R3 2.12543 -0.00018 -0.00476 0.00000 -0.00476 2.12068 R4 2.13193 -0.00109 -0.00607 0.00000 -0.00607 2.12586 R5 2.14157 -0.00630 -0.01677 0.00000 -0.01677 2.12480 R6 2.84730 -0.00937 -0.03866 0.00000 -0.03810 2.80920 R7 1.96640 0.06655 0.16207 0.00000 0.16207 2.12847 R8 2.90197 -0.00479 -0.04624 0.00000 -0.04687 2.85510 R9 2.11591 -0.00492 -0.00151 0.00000 -0.00151 2.11440 R10 2.82982 -0.00219 -0.01890 0.00000 -0.01910 2.81072 R11 2.21984 -0.02823 -0.08394 0.00000 -0.08394 2.13590 R12 2.10960 0.00565 0.00262 0.00000 0.00262 2.11222 R13 2.11343 0.00560 0.00521 0.00000 0.00521 2.11865 R14 2.07600 -0.00293 -0.00717 0.00000 -0.00717 2.06883 R15 2.53978 -0.00296 -0.00626 0.00000 -0.00587 2.53391 R16 2.07592 -0.00233 -0.00496 0.00000 -0.00496 2.07096 A1 1.90640 0.01128 0.06129 0.00000 0.06178 1.96818 A2 1.95449 -0.00626 -0.05396 0.00000 -0.05353 1.90096 A3 1.97160 -0.00639 -0.05775 0.00000 -0.05759 1.91401 A4 1.92395 -0.00051 0.01071 0.00000 0.01025 1.93420 A5 1.88390 -0.00165 0.01805 0.00000 0.01715 1.90105 A6 1.82108 0.00313 0.01893 0.00000 0.02004 1.84112 A7 1.94820 0.00231 0.02690 0.00000 0.02614 1.97434 A8 2.00102 -0.01408 -0.04130 0.00000 -0.04095 1.96007 A9 1.81203 0.01014 0.06992 0.00000 0.07027 1.88230 A10 1.90097 0.00617 0.03220 0.00000 0.03215 1.93312 A11 1.92964 -0.00512 -0.09970 0.00000 -0.09962 1.83002 A12 1.86848 0.00040 0.00795 0.00000 0.00733 1.87581 A13 1.92293 -0.00525 0.00284 0.00000 0.00302 1.92595 A14 1.87873 0.00669 0.06883 0.00000 0.06910 1.94783 A15 1.93373 0.00035 -0.05681 0.00000 -0.05571 1.87802 A16 1.98492 -0.00141 -0.02162 0.00000 -0.02106 1.96386 A17 1.91084 -0.00040 -0.05034 0.00000 -0.05000 1.86085 A18 1.83089 0.00043 0.05262 0.00000 0.05175 1.88264 A19 2.08548 -0.02063 -0.10974 0.00000 -0.11034 1.97514 A20 1.91049 0.00786 0.02912 0.00000 0.02880 1.93929 A21 1.90741 0.00117 -0.00363 0.00000 -0.00454 1.90287 A22 1.84325 0.00739 0.05929 0.00000 0.05927 1.90252 A23 1.80538 0.00953 0.05926 0.00000 0.06029 1.86568 A24 1.90386 -0.00492 -0.03043 0.00000 -0.02959 1.87427 A25 2.06915 -0.00363 0.02896 0.00000 0.02910 2.09825 A26 2.02734 0.01021 0.00720 0.00000 0.00704 2.03438 A27 2.18670 -0.00658 -0.03643 0.00000 -0.03630 2.15039 A28 2.06330 0.00357 -0.01925 0.00000 -0.01856 2.04474 A29 2.02259 0.00258 0.06010 0.00000 0.05994 2.08252 A30 2.19419 -0.00569 -0.03875 0.00000 -0.03883 2.15536 D1 2.91996 -0.00230 0.05888 0.00000 0.05852 2.97848 D2 0.74796 -0.00139 0.02677 0.00000 0.02652 0.77449 D3 -1.28427 -0.00122 -0.00430 0.00000 -0.00483 -1.28910 D4 -1.22694 0.00075 0.07651 0.00000 0.07700 -1.14994 D5 2.88425 0.00166 0.04440 0.00000 0.04501 2.92926 D6 0.85201 0.00183 0.01334 0.00000 0.01366 0.86567 D7 0.82315 -0.00387 0.03419 0.00000 0.03363 0.85678 D8 -1.34884 -0.00296 0.00208 0.00000 0.00163 -1.34721 D9 2.90210 -0.00280 -0.02899 0.00000 -0.02972 2.87238 D10 0.02582 -0.00033 -0.00316 0.00000 -0.00296 0.02285 D11 2.15255 0.00102 0.01710 0.00000 0.01745 2.17000 D12 -2.04656 0.00045 -0.00497 0.00000 -0.00426 -2.05082 D13 -2.12868 0.00029 0.01547 0.00000 0.01531 -2.11336 D14 -0.00195 0.00163 0.03572 0.00000 0.03573 0.03378 D15 2.08213 0.00106 0.01366 0.00000 0.01401 2.09614 D16 2.17569 -0.00226 -0.02352 0.00000 -0.02381 2.15188 D17 -1.98077 -0.00091 -0.00326 0.00000 -0.00339 -1.98416 D18 0.10331 -0.00148 -0.02533 0.00000 -0.02510 0.07821 D19 -0.75865 -0.00343 -0.05409 0.00000 -0.05491 -0.81356 D20 2.30318 0.00214 -0.00881 0.00000 -0.00982 2.29336 D21 -2.95541 -0.00091 -0.08388 0.00000 -0.08424 -3.03965 D22 0.10641 0.00466 -0.03860 0.00000 -0.03914 0.06727 D23 1.24090 0.00158 0.01322 0.00000 0.01296 1.25385 D24 -1.98046 0.00714 0.05850 0.00000 0.05805 -1.92241 D25 -2.97811 0.00303 -0.03567 0.00000 -0.03540 -3.01351 D26 1.14537 0.00071 -0.04257 0.00000 -0.04304 1.10233 D27 -0.85425 -0.00068 -0.06473 0.00000 -0.06420 -0.91845 D28 -0.80479 0.00238 -0.01189 0.00000 -0.01152 -0.81631 D29 -2.96450 0.00006 -0.01878 0.00000 -0.01916 -2.98366 D30 1.31907 -0.00133 -0.04094 0.00000 -0.04032 1.27875 D31 1.18786 0.00681 0.05725 0.00000 0.05800 1.24586 D32 -0.97185 0.00450 0.05035 0.00000 0.05036 -0.92149 D33 -2.97147 0.00310 0.02819 0.00000 0.02920 -2.94227 D34 -2.30728 0.00648 0.02899 0.00000 0.02828 -2.27900 D35 0.83656 0.00603 0.00695 0.00000 0.00698 0.84355 D36 -0.17181 0.00370 0.06918 0.00000 0.06898 -0.10283 D37 2.97203 0.00325 0.04714 0.00000 0.04768 3.01971 D38 1.91565 0.00271 0.02875 0.00000 0.02914 1.94479 D39 -1.22369 0.00226 0.00671 0.00000 0.00784 -1.21585 D40 -0.11134 0.01190 0.09638 0.00000 0.09627 -0.01506 D41 3.11867 0.00526 0.04525 0.00000 0.04411 -3.12041 D42 3.03268 0.01141 0.07392 0.00000 0.07418 3.10686 D43 -0.02051 0.00477 0.02279 0.00000 0.02202 0.00151 Item Value Threshold Converged? Maximum Force 0.066551 0.000450 NO RMS Force 0.010741 0.000300 NO Maximum Displacement 0.254769 0.001800 NO RMS Displacement 0.062093 0.001200 NO Predicted change in Energy=-3.300355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811183 -1.393815 0.596243 2 6 0 2.317500 -1.480512 0.699783 3 6 0 1.415721 1.047965 0.683281 4 6 0 0.307542 0.024007 0.604985 5 1 0 0.478898 -1.929449 -0.332221 6 1 0 0.340137 -1.953551 1.450839 7 1 0 -0.319271 0.234179 -0.296278 8 1 0 -0.340852 0.176002 1.506893 9 1 0 0.989160 2.073181 0.820753 10 1 0 2.689305 -2.529230 0.861692 11 6 0 2.410305 0.699306 1.732805 12 1 0 2.722321 1.448979 2.467090 13 6 0 2.865874 -0.561820 1.731848 14 1 0 3.584874 -0.945652 2.464460 15 1 0 2.750156 -1.170841 -0.292966 16 1 0 1.949465 1.050842 -0.313018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512359 0.000000 3 C 2.517009 2.684525 0.000000 4 C 1.504643 2.512468 1.510854 0.000000 5 H 1.122213 2.155698 3.282358 2.173410 0.000000 6 H 1.124954 2.167444 3.279500 2.151108 1.788614 7 H 2.173680 3.299222 2.152203 1.117739 2.306437 8 H 2.149603 3.234548 2.127018 1.121140 2.913289 9 H 3.478813 3.795768 1.118892 2.170316 4.196518 10 H 2.210650 1.124394 3.801338 3.501102 2.582841 11 C 2.868819 2.413991 1.487367 2.479843 3.860702 12 H 3.903075 3.445167 2.247218 3.365878 4.927765 13 C 2.490697 1.486563 2.407040 2.856234 3.439251 14 H 3.374085 2.237498 3.442721 3.890860 4.293759 15 H 2.144767 1.126338 2.767106 2.863624 2.394920 16 H 2.845837 2.751176 1.130267 2.143135 3.323412 6 7 8 9 10 6 H 0.000000 7 H 2.876351 0.000000 8 H 2.236488 1.804238 0.000000 9 H 4.127082 2.518268 2.416404 0.000000 10 H 2.489396 4.246040 4.112957 4.906562 0.000000 11 C 3.376796 3.432798 2.809581 2.176930 3.355610 12 H 4.276070 4.285232 3.453328 2.470607 4.290051 13 C 2.897451 3.859022 3.298192 3.360859 2.158484 14 H 3.545646 4.925040 4.193610 4.307302 2.424588 15 H 3.075984 3.375718 3.822016 3.855535 1.783861 16 H 3.837643 2.411302 3.053354 1.803552 3.839820 11 12 13 14 15 11 C 0.000000 12 H 1.094778 0.000000 13 C 1.340888 2.145810 0.000000 14 H 2.149608 2.545243 1.095905 0.000000 15 H 2.777894 3.805541 2.117586 2.889786 0.000000 16 H 2.126345 2.912871 2.760790 3.791429 2.361648 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 -1.229783 0.698998 -0.202907 2 6 0 0.020821 1.346200 0.348771 3 6 0 0.139213 -1.335671 0.363932 4 6 0 -1.153415 -0.803692 -0.209471 5 1 0 -2.114121 1.050873 0.391645 6 1 0 -1.411022 1.059651 -1.252956 7 1 0 -2.011343 -1.252872 0.348684 8 1 0 -1.214716 -1.168155 -1.267944 9 1 0 0.204070 -2.442808 0.215739 10 1 0 0.041635 2.461051 0.204081 11 6 0 1.319293 -0.617085 -0.186801 12 1 0 2.170340 -1.179127 -0.584753 13 6 0 1.260729 0.722520 -0.183696 14 1 0 2.056732 1.363574 -0.579218 15 1 0 0.021316 1.199948 1.465574 16 1 0 0.115960 -1.159758 1.480184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8353403 4.6401604 2.7111704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9642589198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963635 -0.002976 0.000967 -0.267204 Ang= -31.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941104 0.006508 0.002205 0.338049 Ang= 39.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.801991799332E-02 A.U. after 8 cycles NFock= 7 Conv=0.50D-08 -V/T= 0.9996 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 -0.001991837 -0.013336758 0.002201367 2 6 0.014519530 -0.006262239 -0.002985340 3 6 0.007638314 0.010374559 -0.006099177 4 6 -0.006595867 0.006619624 0.005362164 5 1 0.000591967 0.001298705 -0.001172626 6 1 0.001843183 0.000110110 0.000137459 7 1 -0.001037328 -0.000798711 -0.001924156 8 1 -0.003928027 -0.000842848 0.000499954 9 1 -0.000091657 -0.000144614 0.002879755 10 1 -0.006528790 0.001175977 0.002555776 11 6 -0.001863582 -0.001937577 -0.000232366 12 1 -0.000377900 0.002285923 -0.001643269 13 6 -0.004253522 -0.000436390 0.002903833 14 1 0.000963711 -0.000793298 -0.001464602 15 1 0.000834695 0.000502715 -0.002126102 16 1 0.000277109 0.002184823 0.001107330 ------------------------------------------------------------------- Cartesian Forces: Max 0.014519530 RMS 0.004353407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013484425 RMS 0.002556343 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00424 0.00507 0.00939 0.01361 Eigenvalues --- 0.01512 0.02012 0.02170 0.02301 0.02432 Eigenvalues --- 0.03087 0.03482 0.03804 0.04218 0.04421 Eigenvalues --- 0.04910 0.05293 0.05675 0.06366 0.07866 Eigenvalues --- 0.08962 0.09581 0.10016 0.10300 0.10766 Eigenvalues --- 0.16331 0.17793 0.18524 0.23663 0.26360 Eigenvalues --- 0.28240 0.29613 0.31940 0.32113 0.32211 Eigenvalues --- 0.32418 0.32843 0.33357 0.35617 0.36584 Eigenvalues --- 0.41825 0.62841 RFO step: Lambda=-7.78658075D-03 EMin= 1.37037238D-03 Quartic linear search produced a step of -0.00107. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.06112568 RMS(Int)= 0.00568404 Iteration 2 RMS(Cart)= 0.00483329 RMS(Int)= 0.00316524 Iteration 3 RMS(Cart)= 0.00001267 RMS(Int)= 0.00316522 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00316522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85794 0.00413 0.00003 0.09973 0.09978 2.95772 R2 2.84336 0.01348 0.00003 0.07280 0.07453 2.91790 R3 2.12068 0.00018 0.00000 0.00378 0.00378 2.12446 R4 2.12586 -0.00072 0.00000 -0.00482 -0.00482 2.12103 R5 2.12480 -0.00289 -0.00001 -0.01067 -0.01068 2.11411 R6 2.80920 0.00118 -0.00002 0.01780 0.01834 2.82754 R7 2.12847 0.00233 0.00007 -0.12481 -0.12474 2.00373 R8 2.85510 0.01008 -0.00002 0.04661 0.04793 2.90303 R9 2.11440 0.00026 0.00000 0.00479 0.00479 2.11919 R10 2.81072 -0.00032 -0.00001 -0.00154 -0.00362 2.80709 R11 2.13590 -0.00084 -0.00004 -0.00696 -0.00699 2.12890 R12 2.11222 0.00198 0.00000 0.00326 0.00326 2.11548 R13 2.11865 0.00256 0.00000 0.00667 0.00668 2.12532 R14 2.06883 0.00036 0.00000 0.00475 0.00475 2.07358 R15 2.53391 0.00524 0.00000 0.00031 -0.00155 2.53237 R16 2.07096 -0.00007 0.00000 -0.00219 -0.00219 2.06877 A1 1.96818 0.00195 0.00003 0.04187 0.04089 2.00907 A2 1.90096 -0.00066 -0.00003 -0.03304 -0.03211 1.86885 A3 1.91401 -0.00155 -0.00003 -0.04772 -0.04858 1.86544 A4 1.93420 -0.00036 0.00001 -0.00643 -0.00758 1.92662 A5 1.90105 -0.00053 0.00001 0.01492 0.01784 1.91889 A6 1.84112 0.00106 0.00001 0.02880 0.02769 1.86881 A7 1.97434 -0.00321 0.00001 -0.17705 -0.17535 1.79899 A8 1.96007 -0.00468 -0.00002 -0.08316 -0.08583 1.87424 A9 1.88230 0.00214 0.00003 0.09609 0.09708 1.97938 A10 1.93312 0.00434 0.00001 0.07168 0.05039 1.98351 A11 1.83002 0.00117 -0.00005 0.10265 0.10531 1.93533 A12 1.87581 0.00084 0.00000 0.01443 0.01651 1.89232 A13 1.92595 0.00183 0.00000 0.01363 0.01421 1.94016 A14 1.94783 -0.00537 0.00003 -0.01337 -0.01541 1.93242 A15 1.87802 0.00293 -0.00003 0.00482 0.00460 1.88262 A16 1.96386 0.00088 -0.00001 -0.03259 -0.03248 1.93138 A17 1.86085 -0.00064 -0.00002 0.03318 0.03270 1.89355 A18 1.88264 0.00069 0.00003 -0.00217 -0.00099 1.88165 A19 1.97514 -0.00051 -0.00005 -0.03389 -0.03354 1.94160 A20 1.93929 -0.00005 0.00001 -0.00879 -0.00928 1.93001 A21 1.90287 -0.00116 0.00000 -0.01464 -0.01368 1.88919 A22 1.90252 0.00033 0.00003 0.01640 0.01504 1.91756 A23 1.86568 0.00207 0.00003 0.05027 0.05065 1.91633 A24 1.87427 -0.00062 -0.00001 -0.00601 -0.00682 1.86746 A25 2.09825 -0.00459 0.00001 -0.09599 -0.09537 2.00288 A26 2.03438 0.00407 0.00000 0.06859 0.06649 2.10087 A27 2.15039 0.00052 -0.00002 0.02664 0.02719 2.17758 A28 2.04474 0.00281 -0.00001 -0.01093 -0.00995 2.03480 A29 2.08252 -0.00272 0.00003 -0.00917 -0.01031 2.07221 A30 2.15536 -0.00007 -0.00002 0.02178 0.02069 2.17605 D1 2.97848 -0.00169 0.00003 -0.07158 -0.06190 2.91658 D2 0.77449 -0.00107 0.00001 0.04538 0.04284 0.81732 D3 -1.28910 -0.00072 0.00000 0.01499 0.01617 -1.27293 D4 -1.14994 -0.00129 0.00003 -0.07513 -0.06775 -1.21769 D5 2.92926 -0.00067 0.00002 0.04183 0.03699 2.96624 D6 0.86567 -0.00032 0.00001 0.01144 0.01032 0.87599 D7 0.85678 -0.00123 0.00002 -0.08504 -0.07658 0.78020 D8 -1.34721 -0.00061 0.00000 0.03192 0.02816 -1.31905 D9 2.87238 -0.00026 -0.00001 0.00153 0.00149 2.87388 D10 0.02285 0.00083 0.00000 -0.02459 -0.02366 -0.00081 D11 2.17000 0.00085 0.00001 -0.03475 -0.03492 2.13507 D12 -2.05082 -0.00067 0.00000 -0.05650 -0.05686 -2.10769 D13 -2.11336 0.00055 0.00001 -0.00690 -0.00529 -2.11865 D14 0.03378 0.00057 0.00002 -0.01707 -0.01655 0.01723 D15 2.09614 -0.00095 0.00001 -0.03881 -0.03849 2.05766 D16 2.15188 -0.00022 -0.00001 -0.04685 -0.04527 2.10662 D17 -1.98416 -0.00020 0.00000 -0.05701 -0.05653 -2.04069 D18 0.07821 -0.00171 -0.00001 -0.07876 -0.07847 -0.00026 D19 -0.81356 -0.00146 -0.00002 -0.09250 -0.08960 -0.90316 D20 2.29336 -0.00079 0.00000 -0.03977 -0.03873 2.25463 D21 -3.03965 0.00306 -0.00004 0.15291 0.15868 -2.88097 D22 0.06727 0.00373 -0.00002 0.20563 0.20955 0.27682 D23 1.25385 -0.00102 0.00001 -0.01368 -0.01207 1.24178 D24 -1.92241 -0.00035 0.00003 0.03905 0.03879 -1.88362 D25 -3.01351 0.00195 -0.00002 0.08220 0.08157 -2.93193 D26 1.10233 0.00213 -0.00002 0.10524 0.10586 1.20819 D27 -0.91845 0.00159 -0.00003 0.07742 0.07736 -0.84109 D28 -0.81631 0.00049 -0.00001 0.03994 0.03865 -0.77765 D29 -2.98366 0.00067 -0.00001 0.06298 0.06294 -2.92071 D30 1.27875 0.00013 -0.00002 0.03516 0.03444 1.31319 D31 1.24586 0.00007 0.00003 0.03263 0.03151 1.27736 D32 -0.92149 0.00025 0.00002 0.05567 0.05579 -0.86570 D33 -2.94227 -0.00029 0.00001 0.02785 0.02729 -2.91498 D34 -2.27900 0.00005 0.00001 -0.01398 -0.01448 -2.29348 D35 0.84355 0.00003 0.00000 -0.05657 -0.05788 0.78567 D36 -0.10283 -0.00103 0.00003 -0.03133 -0.03131 -0.13414 D37 3.01971 -0.00105 0.00002 -0.07392 -0.07471 2.94500 D38 1.94479 -0.00087 0.00001 -0.01081 -0.01069 1.93410 D39 -1.21585 -0.00088 0.00000 -0.05340 -0.05409 -1.26994 D40 -0.01506 0.00068 0.00004 0.12104 0.12434 0.10928 D41 -3.12041 0.00003 0.00002 0.06662 0.07082 -3.04959 D42 3.10686 0.00061 0.00003 0.07561 0.07497 -3.10136 D43 0.00151 -0.00004 0.00001 0.02119 0.02145 0.02296 Item Value Threshold Converged? Maximum Force 0.013484 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.238768 0.001800 NO RMS Displacement 0.060402 0.001200 NO Predicted change in Energy=-5.076824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831744 -1.389302 0.594949 2 6 0 2.392136 -1.497183 0.652035 3 6 0 1.406000 1.085856 0.679022 4 6 0 0.273479 0.050261 0.609012 5 1 0 0.497125 -1.930083 -0.332112 6 1 0 0.432996 -1.963174 1.473277 7 1 0 -0.357063 0.236695 -0.297002 8 1 0 -0.397851 0.158801 1.504793 9 1 0 1.006007 2.108468 0.906770 10 1 0 2.562955 -2.580026 0.875316 11 6 0 2.423223 0.685053 1.684594 12 1 0 2.712161 1.477168 2.386816 13 6 0 2.864435 -0.579289 1.735189 14 1 0 3.547831 -0.970559 2.495682 15 1 0 2.867117 -1.218539 -0.254083 16 1 0 1.910022 1.115446 -0.328071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565158 0.000000 3 C 2.542292 2.765011 0.000000 4 C 1.544085 2.623955 1.536217 0.000000 5 H 1.124214 2.178765 3.308223 2.203972 0.000000 6 H 1.122403 2.174814 3.297600 2.196888 1.806830 7 H 2.202886 3.386016 2.186799 1.119466 2.329334 8 H 2.176314 3.354625 2.189796 1.124673 2.922095 9 H 3.515963 3.871300 1.121427 2.204875 4.254842 10 H 2.119792 1.118741 3.849126 3.497288 2.479508 11 C 2.832504 2.414394 1.485450 2.486209 3.823074 12 H 3.868256 3.458127 2.185347 3.338236 4.889613 13 C 2.467408 1.496268 2.452597 2.894419 3.420897 14 H 3.341445 2.238749 3.480882 3.914457 4.268948 15 H 2.211958 1.060330 2.883711 3.013593 2.475732 16 H 2.878960 2.831761 1.126566 2.165876 3.357312 6 7 8 9 10 6 H 0.000000 7 H 2.932150 0.000000 8 H 2.279052 1.803940 0.000000 9 H 4.150607 2.609705 2.475812 0.000000 10 H 2.296690 4.223121 4.082130 4.940349 0.000000 11 C 3.319452 3.443507 2.875365 2.153979 3.366778 12 H 4.226713 4.261665 3.491164 2.345216 4.332172 13 C 2.809916 3.895341 3.352666 3.371064 2.198459 14 H 3.425316 4.950227 4.222051 4.297199 2.487157 15 H 3.076231 3.537639 3.956100 3.985008 1.794910 16 H 3.860617 2.431634 3.098522 1.824327 3.940936 11 12 13 14 15 11 C 0.000000 12 H 1.097291 0.000000 13 C 1.340070 2.162596 0.000000 14 H 2.159550 2.588738 1.094747 0.000000 15 H 2.753030 3.776930 2.089462 2.843602 0.000000 16 H 2.121187 2.853924 2.835503 3.873941 2.523686 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 0.287396 1.373990 -0.193241 2 6 0 1.340245 0.377903 0.397555 3 6 0 -1.258717 -0.565303 0.365262 4 6 0 -1.166534 0.854516 -0.214030 5 1 0 0.356114 2.321715 0.407552 6 1 0 0.620980 1.620091 -1.236287 7 1 0 -1.838699 1.543170 0.357944 8 1 0 -1.525397 0.855081 -1.279913 9 1 0 -2.260017 -1.024266 0.154672 10 1 0 2.316639 0.835355 0.099270 11 6 0 -0.167465 -1.421622 -0.166195 12 1 0 -0.493240 -2.398233 -0.545865 13 6 0 1.088985 -0.959367 -0.224855 14 1 0 1.929503 -1.495633 -0.676983 15 1 0 1.277438 0.274340 1.450945 16 1 0 -1.126784 -0.492318 1.481693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7144063 4.5671341 2.6633063 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2528476650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.809706 -0.002264 -0.004885 0.586811 Ang= -71.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.269563104632E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012026775 0.010163313 -0.009662088 2 6 -0.048656024 -0.005494358 0.047901079 3 6 -0.005211345 -0.009580715 -0.004669183 4 6 0.017053504 -0.011463536 0.004758872 5 1 -0.000499415 0.003760905 0.002274713 6 1 -0.000451657 0.003378808 -0.001301041 7 1 0.002422154 -0.000630691 0.000196608 8 1 0.002650768 0.001146591 -0.002351455 9 1 -0.001213494 -0.003073624 -0.001001486 10 1 0.009280804 0.000102274 0.001177154 11 6 -0.004365847 0.002798780 0.007486313 12 1 0.003636566 -0.002139147 0.002454112 13 6 -0.000063050 -0.000600132 -0.009660931 14 1 0.001261965 0.000907807 -0.000647081 15 1 0.014007265 0.008113701 -0.037068043 16 1 -0.001878969 0.002610025 0.000112458 ------------------------------------------------------------------- Cartesian Forces: Max 0.048656024 RMS 0.012600650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040083795 RMS 0.006060747 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 DE= 5.32D-03 DEPred=-5.08D-03 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.62D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71674. Iteration 1 RMS(Cart)= 0.04275572 RMS(Int)= 0.00242652 Iteration 2 RMS(Cart)= 0.00244414 RMS(Int)= 0.00063059 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00063057 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95772 -0.02034 -0.07151 0.00000 -0.07155 2.88617 R2 2.91790 -0.01960 -0.05342 0.00000 -0.05376 2.86414 R3 2.12446 -0.00354 -0.00271 0.00000 -0.00271 2.12175 R4 2.12103 -0.00259 0.00346 0.00000 0.00346 2.12449 R5 2.11411 0.00155 0.00766 0.00000 0.00766 2.12177 R6 2.82754 -0.00518 -0.01315 0.00000 -0.01331 2.81423 R7 2.00373 0.04008 0.08940 0.00000 0.08940 2.09314 R8 2.90303 -0.01358 -0.03435 0.00000 -0.03459 2.86844 R9 2.11919 -0.00257 -0.00343 0.00000 -0.00343 2.11576 R10 2.80709 0.00055 0.00260 0.00000 0.00307 2.81016 R11 2.12890 -0.00087 0.00501 0.00000 0.00501 2.13391 R12 2.11548 -0.00163 -0.00234 0.00000 -0.00234 2.11314 R13 2.12532 -0.00334 -0.00478 0.00000 -0.00478 2.12054 R14 2.07358 0.00098 -0.00340 0.00000 -0.00340 2.07018 R15 2.53237 -0.00410 0.00111 0.00000 0.00146 2.53382 R16 2.06877 0.00001 0.00157 0.00000 0.00157 2.07034 A1 2.00907 -0.00179 -0.02931 0.00000 -0.02923 1.97984 A2 1.86885 0.00167 0.02301 0.00000 0.02287 1.89173 A3 1.86544 0.00225 0.03482 0.00000 0.03501 1.90045 A4 1.92662 -0.00016 0.00543 0.00000 0.00572 1.93234 A5 1.91889 -0.00214 -0.01279 0.00000 -0.01336 1.90553 A6 1.86881 0.00045 -0.01984 0.00000 -0.01963 1.84917 A7 1.79899 0.00692 0.12568 0.00000 0.12560 1.92459 A8 1.87424 0.00453 0.06152 0.00000 0.06231 1.93655 A9 1.97938 -0.00666 -0.06958 0.00000 -0.06992 1.90946 A10 1.98351 -0.00548 -0.03611 0.00000 -0.03201 1.95150 A11 1.93533 -0.00126 -0.07548 0.00000 -0.07608 1.85925 A12 1.89232 0.00187 -0.01183 0.00000 -0.01235 1.87997 A13 1.94016 -0.00073 -0.01019 0.00000 -0.01032 1.92984 A14 1.93242 -0.00056 0.01104 0.00000 0.01158 1.94400 A15 1.88262 -0.00063 -0.00330 0.00000 -0.00331 1.87931 A16 1.93138 0.00100 0.02328 0.00000 0.02322 1.95460 A17 1.89355 -0.00068 -0.02344 0.00000 -0.02333 1.87022 A18 1.88165 0.00162 0.00071 0.00000 0.00044 1.88209 A19 1.94160 0.00657 0.02404 0.00000 0.02398 1.96557 A20 1.93001 -0.00284 0.00665 0.00000 0.00676 1.93677 A21 1.88919 -0.00050 0.00980 0.00000 0.00960 1.89879 A22 1.91756 -0.00183 -0.01078 0.00000 -0.01052 1.90704 A23 1.91633 -0.00327 -0.03630 0.00000 -0.03636 1.87996 A24 1.86746 0.00166 0.00488 0.00000 0.00505 1.87250 A25 2.00288 0.00899 0.06836 0.00000 0.06827 2.07115 A26 2.10087 -0.00752 -0.04766 0.00000 -0.04729 2.05358 A27 2.17758 -0.00136 -0.01949 0.00000 -0.01957 2.15801 A28 2.03480 0.00209 0.00713 0.00000 0.00689 2.04169 A29 2.07221 -0.00040 0.00739 0.00000 0.00762 2.07984 A30 2.17605 -0.00168 -0.01483 0.00000 -0.01457 2.16148 D1 2.91658 -0.00160 0.04437 0.00000 0.04244 2.95902 D2 0.81732 -0.00084 -0.03070 0.00000 -0.03028 0.78705 D3 -1.27293 -0.00218 -0.01159 0.00000 -0.01187 -1.28480 D4 -1.21769 -0.00173 0.04856 0.00000 0.04712 -1.17057 D5 2.96624 -0.00097 -0.02651 0.00000 -0.02559 2.94065 D6 0.87599 -0.00232 -0.00740 0.00000 -0.00719 0.86880 D7 0.78020 0.00064 0.05489 0.00000 0.05325 0.83345 D8 -1.31905 0.00140 -0.02018 0.00000 -0.01946 -1.33852 D9 2.87388 0.00006 -0.00107 0.00000 -0.00106 2.87282 D10 -0.00081 -0.00025 0.01696 0.00000 0.01682 0.01602 D11 2.13507 -0.00004 0.02503 0.00000 0.02510 2.16017 D12 -2.10769 0.00007 0.04076 0.00000 0.04086 -2.06683 D13 -2.11865 -0.00104 0.00379 0.00000 0.00349 -2.11516 D14 0.01723 -0.00083 0.01186 0.00000 0.01176 0.02899 D15 2.05766 -0.00072 0.02759 0.00000 0.02753 2.08518 D16 2.10662 -0.00019 0.03244 0.00000 0.03213 2.13875 D17 -2.04069 0.00003 0.04051 0.00000 0.04041 -2.00028 D18 -0.00026 0.00014 0.05624 0.00000 0.05617 0.05591 D19 -0.90316 0.00424 0.06422 0.00000 0.06374 -0.83941 D20 2.25463 0.00268 0.02776 0.00000 0.02763 2.28226 D21 -2.88097 -0.00402 -0.11373 0.00000 -0.11507 -2.99604 D22 0.27682 -0.00558 -0.15019 0.00000 -0.15118 0.12564 D23 1.24178 0.00001 0.00865 0.00000 0.00836 1.25014 D24 -1.88362 -0.00155 -0.02780 0.00000 -0.02776 -1.91137 D25 -2.93193 -0.00131 -0.05847 0.00000 -0.05836 -2.99029 D26 1.20819 -0.00090 -0.07587 0.00000 -0.07602 1.13218 D27 -0.84109 0.00011 -0.05545 0.00000 -0.05545 -0.89654 D28 -0.77765 -0.00094 -0.02770 0.00000 -0.02743 -0.80508 D29 -2.92071 -0.00052 -0.04511 0.00000 -0.04509 -2.96580 D30 1.31319 0.00049 -0.02469 0.00000 -0.02452 1.28867 D31 1.27736 0.00034 -0.02258 0.00000 -0.02234 1.25502 D32 -0.86570 0.00075 -0.03999 0.00000 -0.04000 -0.90570 D33 -2.91498 0.00176 -0.01956 0.00000 -0.01944 -2.93441 D34 -2.29348 -0.00243 0.01038 0.00000 0.01042 -2.28305 D35 0.78567 -0.00056 0.04148 0.00000 0.04173 0.82740 D36 -0.13414 -0.00305 0.02244 0.00000 0.02242 -0.11172 D37 2.94500 -0.00119 0.05355 0.00000 0.05373 2.99874 D38 1.93410 -0.00232 0.00767 0.00000 0.00760 1.94170 D39 -1.26994 -0.00046 0.03877 0.00000 0.03891 -1.23103 D40 0.10928 -0.00631 -0.08912 0.00000 -0.08990 0.01938 D41 -3.04959 -0.00463 -0.05076 0.00000 -0.05169 -3.10128 D42 -3.10136 -0.00390 -0.05374 0.00000 -0.05368 3.12815 D43 0.02296 -0.00222 -0.01538 0.00000 -0.01547 0.00750 Item Value Threshold Converged? Maximum Force 0.040084 0.000450 NO RMS Force 0.006061 0.000300 NO Maximum Displacement 0.171285 0.001800 NO RMS Displacement 0.043179 0.001200 NO Predicted change in Energy=-9.672459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816725 -1.392384 0.595505 2 6 0 2.338508 -1.484908 0.686311 3 6 0 1.412614 1.058794 0.682067 4 6 0 0.297694 0.031575 0.605676 5 1 0 0.483962 -1.929763 -0.332465 6 1 0 0.365773 -1.956017 1.457396 7 1 0 -0.330251 0.235066 -0.296937 8 1 0 -0.357409 0.171127 1.505990 9 1 0 0.992706 2.083739 0.845447 10 1 0 2.653595 -2.547504 0.865957 11 6 0 2.414354 0.695582 1.719362 12 1 0 2.719784 1.457649 2.444663 13 6 0 2.866422 -0.566677 1.733191 14 1 0 3.575880 -0.952622 2.473464 15 1 0 2.783934 -1.183591 -0.282023 16 1 0 1.938026 1.069524 -0.317414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527295 0.000000 3 C 2.524054 2.706976 0.000000 4 C 1.515636 2.543844 1.517913 0.000000 5 H 1.122780 2.162207 3.289854 2.182120 0.000000 6 H 1.124231 2.169838 3.284220 2.163466 1.793951 7 H 2.181880 3.323757 2.162072 1.118228 2.313156 8 H 2.156881 3.268377 2.144710 1.122141 2.915743 9 H 3.489537 3.817295 1.119610 2.179887 4.213608 10 H 2.186673 1.122793 3.818277 3.502808 2.554432 11 C 2.859208 2.414017 1.487073 2.482226 3.850823 12 H 3.894061 3.449031 2.230364 3.358881 4.917916 13 C 2.485433 1.489227 2.420863 2.868372 3.435266 14 H 3.366461 2.237931 3.454652 3.899202 4.288123 15 H 2.164154 1.107640 2.799693 2.906204 2.418509 16 H 2.855123 2.773621 1.129219 2.149446 3.333204 6 7 8 9 10 6 H 0.000000 7 H 2.891882 0.000000 8 H 2.247242 1.804265 0.000000 9 H 4.133661 2.544179 2.432532 0.000000 10 H 2.435936 4.242447 4.106914 4.920100 0.000000 11 C 3.360995 3.436625 2.829001 2.170665 3.362015 12 H 4.262532 4.279462 3.464876 2.435627 4.305572 13 C 2.873947 3.870779 3.314975 3.365056 2.172801 14 H 3.513400 4.933922 4.203520 4.306125 2.445064 15 H 3.077291 3.422127 3.860088 3.892959 1.787486 16 H 3.843934 2.416985 3.066095 1.809560 3.872377 11 12 13 14 15 11 C 0.000000 12 H 1.095490 0.000000 13 C 1.340841 2.150719 0.000000 14 H 2.152763 2.557956 1.095577 0.000000 15 H 2.770094 3.796720 2.109141 2.876324 0.000000 16 H 2.124894 2.896698 2.782814 3.815841 2.406936 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 -0.714651 1.217489 -0.200182 2 6 0 0.704080 1.162378 0.362664 3 6 0 -0.549005 -1.237100 0.364093 4 6 0 -1.411649 -0.128332 -0.210834 5 1 0 -1.303389 1.964936 0.395926 6 1 0 -0.674776 1.621067 -1.248720 7 1 0 -2.377410 -0.083272 0.351045 8 1 0 -1.655506 -0.400748 -1.271741 9 1 0 -1.028598 -2.235033 0.197815 10 1 0 1.235753 2.132975 0.173115 11 6 0 0.833716 -1.186103 -0.180762 12 1 0 1.278111 -2.107147 -0.573559 13 6 0 1.453685 0.002715 -0.195076 14 1 0 2.456515 0.162973 -0.606097 15 1 0 0.659119 1.037250 1.462295 16 1 0 -0.486878 -1.079281 1.480501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7772991 4.6393148 2.6964109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7460806184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966166 -0.000104 -0.001430 0.257916 Ang= -29.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933667 0.002521 0.003043 -0.358120 Ang= 41.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.901396393402E-02 A.U. after 8 cycles NFock= 7 Conv=0.94D-08 -V/T= 0.9996 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 0.003158576 -0.006146776 -0.000865156 2 6 -0.003696434 -0.005955531 0.010222615 3 6 0.004119032 0.004422117 -0.005492457 4 6 0.000610010 0.000900383 0.005322730 5 1 0.000299396 0.002042364 -0.000178067 6 1 0.001319929 0.001000359 -0.000336471 7 1 -0.000033318 -0.000754250 -0.001299773 8 1 -0.002051147 -0.000295474 -0.000367197 9 1 -0.000327231 -0.001050622 0.001818558 10 1 -0.002120362 0.001609416 0.002182257 11 6 -0.002657253 -0.000835905 0.001875759 12 1 0.000688433 0.000986509 -0.000599474 13 6 -0.003466388 -0.000280092 -0.000895875 14 1 0.001017418 -0.000290585 -0.001247397 15 1 0.003473397 0.002387091 -0.010977430 16 1 -0.000334059 0.002260995 0.000837380 ------------------------------------------------------------------- Cartesian Forces: Max 0.010977430 RMS 0.003231993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011642979 RMS 0.001735166 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 13 ITU= 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00385 0.00806 0.01023 0.01364 Eigenvalues --- 0.01606 0.02076 0.02214 0.02337 0.03024 Eigenvalues --- 0.03080 0.03510 0.03771 0.04131 0.04667 Eigenvalues --- 0.04790 0.05613 0.05965 0.06511 0.08516 Eigenvalues --- 0.09450 0.09622 0.09827 0.10372 0.15181 Eigenvalues --- 0.16632 0.17446 0.19498 0.23329 0.27406 Eigenvalues --- 0.28904 0.30588 0.31863 0.32149 0.32297 Eigenvalues --- 0.32516 0.33316 0.33423 0.35643 0.37257 Eigenvalues --- 0.42039 0.63254 RFO step: Lambda=-5.50785400D-03 EMin= 1.82669129D-03 Quartic linear search produced a step of 0.00041. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.03542376 RMS(Int)= 0.00123606 Iteration 2 RMS(Cart)= 0.00110961 RMS(Int)= 0.00056803 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00056803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88617 -0.00432 0.00001 -0.01168 -0.01172 2.87445 R2 2.86414 0.00335 0.00001 0.01269 0.01308 2.87722 R3 2.12175 -0.00092 0.00000 -0.00204 -0.00204 2.11971 R4 2.12449 -0.00129 0.00000 -0.00514 -0.00514 2.11934 R5 2.12177 -0.00177 0.00000 -0.00951 -0.00951 2.11226 R6 2.81423 -0.00082 0.00000 0.00826 0.00778 2.82201 R7 2.09314 0.01164 -0.00001 0.07833 0.07831 2.17145 R8 2.86844 0.00306 0.00001 0.04754 0.04788 2.91632 R9 2.11576 -0.00057 0.00000 0.00145 0.00145 2.11720 R10 2.81016 -0.00059 0.00000 0.00805 0.00819 2.81835 R11 2.13391 -0.00088 0.00000 -0.06335 -0.06335 2.07057 R12 2.11314 0.00093 0.00000 0.00392 0.00392 2.11707 R13 2.12054 0.00087 0.00000 0.00177 0.00177 2.12231 R14 2.07018 0.00048 0.00000 0.00247 0.00247 2.07265 R15 2.53382 0.00195 0.00000 -0.00395 -0.00432 2.52950 R16 2.07034 -0.00008 0.00000 0.00283 0.00282 2.07317 A1 1.97984 0.00073 0.00000 -0.01193 -0.01220 1.96764 A2 1.89173 0.00003 0.00000 0.00988 0.00986 1.90158 A3 1.90045 -0.00049 -0.00001 -0.00863 -0.00861 1.89184 A4 1.93234 -0.00029 0.00000 -0.00853 -0.00866 1.92368 A5 1.90553 -0.00080 0.00000 0.00088 0.00105 1.90658 A6 1.84917 0.00083 0.00000 0.02053 0.02053 1.86970 A7 1.92459 -0.00028 -0.00002 -0.03698 -0.03659 1.88800 A8 1.93655 -0.00192 -0.00001 -0.00054 -0.00129 1.93526 A9 1.90946 -0.00038 0.00001 -0.00535 -0.00543 1.90403 A10 1.95150 0.00074 0.00001 0.00834 0.00799 1.95948 A11 1.85925 0.00067 0.00001 0.02071 0.02032 1.87958 A12 1.87997 0.00130 0.00000 0.01576 0.01612 1.89609 A13 1.92984 0.00113 0.00000 -0.04040 -0.04163 1.88821 A14 1.94400 -0.00405 0.00000 -0.05432 -0.05474 1.88927 A15 1.87931 0.00188 0.00000 0.05995 0.06010 1.93942 A16 1.95460 0.00086 0.00000 0.00229 -0.00130 1.95330 A17 1.87022 -0.00066 0.00000 0.02942 0.02995 1.90016 A18 1.88209 0.00103 0.00000 0.01082 0.01195 1.89404 A19 1.96557 0.00159 0.00000 0.03531 0.03536 2.00093 A20 1.93677 -0.00090 0.00000 -0.01426 -0.01440 1.92237 A21 1.89879 -0.00086 0.00000 -0.00235 -0.00251 1.89629 A22 1.90704 -0.00034 0.00000 -0.02571 -0.02551 1.88153 A23 1.87996 0.00047 0.00001 0.00694 0.00655 1.88652 A24 1.87250 0.00001 0.00000 -0.00069 -0.00069 1.87181 A25 2.07115 -0.00070 -0.00001 -0.01683 -0.01714 2.05401 A26 2.05358 0.00047 0.00001 0.00094 0.00125 2.05482 A27 2.15801 0.00025 0.00000 0.01662 0.01633 2.17433 A28 2.04169 0.00261 0.00000 0.03374 0.03342 2.07510 A29 2.07984 -0.00211 0.00000 -0.04429 -0.04421 2.03563 A30 2.16148 -0.00050 0.00000 0.01018 0.01024 2.17172 D1 2.95902 -0.00153 -0.00001 -0.05731 -0.05693 2.90209 D2 0.78705 -0.00091 0.00001 -0.04111 -0.04071 0.74634 D3 -1.28480 -0.00110 0.00000 -0.05685 -0.05637 -1.34117 D4 -1.17057 -0.00138 -0.00001 -0.06915 -0.06915 -1.23971 D5 2.94065 -0.00077 0.00000 -0.05295 -0.05293 2.88772 D6 0.86880 -0.00096 0.00000 -0.06869 -0.06859 0.80021 D7 0.83345 -0.00064 -0.00001 -0.04421 -0.04419 0.78926 D8 -1.33852 -0.00003 0.00000 -0.02800 -0.02797 -1.36649 D9 2.87282 -0.00022 0.00000 -0.04374 -0.04363 2.82919 D10 0.01602 0.00049 0.00000 0.03014 0.03017 0.04618 D11 2.16017 0.00053 0.00000 0.01163 0.01141 2.17158 D12 -2.06683 -0.00052 -0.00001 0.00098 0.00075 -2.06607 D13 -2.11516 0.00014 0.00000 0.03220 0.03238 -2.08278 D14 0.02899 0.00019 0.00000 0.01369 0.01362 0.04262 D15 2.08518 -0.00086 0.00000 0.00304 0.00297 2.08815 D16 2.13875 -0.00022 -0.00001 0.01166 0.01184 2.15059 D17 -2.00028 -0.00018 -0.00001 -0.00685 -0.00692 -2.00720 D18 0.05591 -0.00123 -0.00001 -0.01750 -0.01757 0.03834 D19 -0.83941 0.00007 -0.00001 0.04001 0.04041 -0.79900 D20 2.28226 0.00005 0.00000 0.02073 0.02097 2.30323 D21 -2.99604 0.00130 0.00002 0.08237 0.08292 -2.91312 D22 0.12564 0.00129 0.00002 0.06310 0.06348 0.18911 D23 1.25014 -0.00072 0.00000 0.04298 0.04312 1.29326 D24 -1.91137 -0.00073 0.00000 0.02371 0.02368 -1.88770 D25 -2.99029 0.00098 0.00001 0.04452 0.04293 -2.94736 D26 1.13218 0.00127 0.00001 0.05712 0.05613 1.18830 D27 -0.89654 0.00119 0.00001 0.06772 0.06679 -0.82975 D28 -0.80508 -0.00005 0.00000 -0.02251 -0.02231 -0.82740 D29 -2.96580 0.00025 0.00001 -0.00992 -0.00911 -2.97492 D30 1.28867 0.00017 0.00000 0.00068 0.00155 1.29022 D31 1.25502 0.00006 0.00000 -0.00353 -0.00423 1.25079 D32 -0.90570 0.00035 0.00001 0.00906 0.00897 -0.89673 D33 -2.93441 0.00027 0.00000 0.01966 0.01964 -2.91478 D34 -2.28305 -0.00068 0.00000 0.00347 0.00309 -2.27996 D35 0.82740 -0.00018 -0.00001 0.02900 0.02809 0.85549 D36 -0.11172 -0.00162 0.00000 -0.08907 -0.08894 -0.20066 D37 2.99874 -0.00112 -0.00001 -0.06354 -0.06394 2.93479 D38 1.94170 -0.00129 0.00000 -0.04504 -0.04513 1.89657 D39 -1.23103 -0.00078 -0.00001 -0.01951 -0.02013 -1.25116 D40 0.01938 -0.00125 0.00001 -0.06188 -0.06240 -0.04302 D41 -3.10128 -0.00122 0.00001 -0.04096 -0.04068 3.14123 D42 3.12815 -0.00073 0.00001 -0.03564 -0.03619 3.09197 D43 0.00750 -0.00070 0.00000 -0.01472 -0.01447 -0.00697 Item Value Threshold Converged? Maximum Force 0.011643 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.163074 0.001800 NO RMS Displacement 0.035329 0.001200 NO Predicted change in Energy=-2.525432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820503 -1.412198 0.594423 2 6 0 2.335408 -1.507086 0.693359 3 6 0 1.430207 1.094490 0.659306 4 6 0 0.318536 0.025136 0.611365 5 1 0 0.483454 -1.929524 -0.342053 6 1 0 0.373769 -1.969861 1.458845 7 1 0 -0.310130 0.224940 -0.294138 8 1 0 -0.339153 0.165269 1.510874 9 1 0 0.953224 2.085394 0.873411 10 1 0 2.603867 -2.566749 0.926664 11 6 0 2.406322 0.706219 1.717959 12 1 0 2.695087 1.470338 2.449874 13 6 0 2.863120 -0.551970 1.712839 14 1 0 3.581799 -0.953904 2.437764 15 1 0 2.795743 -1.246720 -0.326784 16 1 0 1.960561 1.155819 -0.297520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521095 0.000000 3 C 2.580588 2.754768 0.000000 4 C 1.522559 2.534205 1.543253 0.000000 5 H 1.121703 2.163392 3.323210 2.181032 0.000000 6 H 1.121509 2.155958 3.338498 2.168244 1.804686 7 H 2.179012 3.312693 2.166552 1.120303 2.296473 8 H 2.161732 3.258585 2.172384 1.123079 2.915164 9 H 3.511211 3.853409 1.120377 2.171672 4.221090 10 H 2.150293 1.117759 3.854040 3.469872 2.551832 11 C 2.874865 2.439991 1.491409 2.459120 3.858525 12 H 3.907145 3.475597 2.224257 3.334174 4.923946 13 C 2.482566 1.493341 2.423634 2.832172 3.432645 14 H 3.351521 2.214148 3.462395 3.865635 4.275390 15 H 2.185767 1.149082 2.884150 2.938417 2.411044 16 H 2.947883 2.865906 1.095697 2.191065 3.420990 6 7 8 9 10 6 H 0.000000 7 H 2.890989 0.000000 8 H 2.251609 1.806231 0.000000 9 H 4.138066 2.533875 2.400724 0.000000 10 H 2.369141 4.216072 4.057904 4.936587 0.000000 11 C 3.370432 3.414568 2.805912 2.174138 3.373054 12 H 4.266805 4.255813 3.433881 2.428501 4.315850 13 C 2.876073 3.834196 3.287821 3.362741 2.178215 14 H 3.504555 4.898987 4.181571 4.312069 2.416825 15 H 3.094731 3.437047 3.898495 3.992283 1.830416 16 H 3.920791 2.454096 3.088715 1.802752 3.971144 11 12 13 14 15 11 C 0.000000 12 H 1.096797 0.000000 13 C 1.338555 2.158978 0.000000 14 H 2.157747 2.581348 1.097072 0.000000 15 H 2.854223 3.886176 2.155755 2.889004 0.000000 16 H 2.112581 2.861228 2.787956 3.815903 2.543733 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 1.171818 0.815956 -0.195044 2 6 0 1.238342 -0.599914 0.356875 3 6 0 -1.314418 0.435231 0.382114 4 6 0 -0.244526 1.374352 -0.213715 5 1 0 1.841110 1.476969 0.415961 6 1 0 1.579756 0.808111 -1.239701 7 1 0 -0.285384 2.341539 0.350163 8 1 0 -0.528923 1.596662 -1.277202 9 1 0 -2.323882 0.852337 0.132614 10 1 0 2.242029 -1.024295 0.108079 11 6 0 -1.115830 -0.925167 -0.195970 12 1 0 -1.993796 -1.436404 -0.609222 13 6 0 0.122237 -1.433779 -0.180757 14 1 0 0.392010 -2.421353 -0.575076 15 1 0 1.149495 -0.561558 1.501875 16 1 0 -1.218145 0.367924 1.471496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7340867 4.6177996 2.6802175 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4677908479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737211 -0.001832 0.001580 0.675658 Ang= -85.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.825419424575E-02 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9996 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 0.002733010 0.007285318 -0.001418219 2 6 0.004294691 0.005989184 -0.009108031 3 6 -0.017063258 -0.013880712 0.022053154 4 6 0.004766180 0.006559723 -0.003717271 5 1 0.000044280 0.000952218 0.000508748 6 1 -0.000875903 0.000169132 -0.000225295 7 1 -0.000135893 -0.001081236 -0.000089472 8 1 0.000766054 0.000596024 -0.001133153 9 1 0.001762241 0.000085400 0.000131746 10 1 0.003416517 0.000408034 0.001195420 11 6 0.000034346 0.002721983 -0.003587307 12 1 0.001705461 -0.001001363 -0.000363466 13 6 -0.002132080 -0.008028295 -0.001853718 14 1 0.000757042 0.002034848 0.000224599 15 1 -0.005384945 -0.003655118 0.013169353 16 1 0.005312256 0.000844858 -0.015787088 ------------------------------------------------------------------- Cartesian Forces: Max 0.022053154 RMS 0.006236442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404791 RMS 0.003141041 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 14 13 DE= 7.60D-04 DEPred=-2.53D-03 R=-3.01D-01 Trust test=-3.01D-01 RLast= 3.28D-01 DXMaxT set to 8.92D-02 ITU= -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60098. Iteration 1 RMS(Cart)= 0.02115122 RMS(Int)= 0.00041909 Iteration 2 RMS(Cart)= 0.00040423 RMS(Int)= 0.00013602 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87445 0.00045 0.00704 0.00000 0.00706 2.88151 R2 2.87722 -0.00350 -0.00786 0.00000 -0.00795 2.86927 R3 2.11971 -0.00088 0.00122 0.00000 0.00122 2.12093 R4 2.11934 0.00009 0.00309 0.00000 0.00309 2.12244 R5 2.11226 0.00068 0.00572 0.00000 0.00572 2.11798 R6 2.82201 -0.00681 -0.00467 0.00000 -0.00455 2.81745 R7 2.17145 -0.01468 -0.04707 0.00000 -0.04707 2.12439 R8 2.91632 -0.01240 -0.02878 0.00000 -0.02886 2.88746 R9 2.11720 -0.00065 -0.00087 0.00000 -0.00087 2.11633 R10 2.81835 -0.00115 -0.00492 0.00000 -0.00496 2.81339 R11 2.07057 0.01640 0.03807 0.00000 0.03807 2.10864 R12 2.11707 -0.00004 -0.00236 0.00000 -0.00236 2.11471 R13 2.12231 -0.00128 -0.00107 0.00000 -0.00107 2.12125 R14 2.07265 -0.00049 -0.00148 0.00000 -0.00148 2.07116 R15 2.52950 -0.00043 0.00260 0.00000 0.00268 2.53219 R16 2.07317 -0.00010 -0.00170 0.00000 -0.00170 2.07147 A1 1.96764 0.00284 0.00733 0.00000 0.00740 1.97504 A2 1.90158 -0.00033 -0.00592 0.00000 -0.00592 1.89566 A3 1.89184 -0.00058 0.00517 0.00000 0.00517 1.89701 A4 1.92368 -0.00114 0.00520 0.00000 0.00523 1.92891 A5 1.90658 -0.00132 -0.00063 0.00000 -0.00067 1.90591 A6 1.86970 0.00043 -0.01234 0.00000 -0.01233 1.85737 A7 1.88800 0.00383 0.02199 0.00000 0.02189 1.90989 A8 1.93526 0.00057 0.00078 0.00000 0.00096 1.93622 A9 1.90403 -0.00130 0.00326 0.00000 0.00328 1.90731 A10 1.95948 -0.00258 -0.00480 0.00000 -0.00472 1.95477 A11 1.87958 -0.00046 -0.01221 0.00000 -0.01212 1.86746 A12 1.89609 -0.00010 -0.00969 0.00000 -0.00978 1.88632 A13 1.88821 0.00002 0.02502 0.00000 0.02534 1.91354 A14 1.88927 0.00488 0.03290 0.00000 0.03301 1.92228 A15 1.93942 -0.00331 -0.03612 0.00000 -0.03617 1.90325 A16 1.95330 -0.00163 0.00078 0.00000 0.00163 1.95493 A17 1.90016 0.00031 -0.01800 0.00000 -0.01813 1.88203 A18 1.89404 -0.00035 -0.00718 0.00000 -0.00746 1.88658 A19 2.00093 -0.00329 -0.02125 0.00000 -0.02127 1.97966 A20 1.92237 0.00117 0.00865 0.00000 0.00869 1.93106 A21 1.89629 0.00052 0.00151 0.00000 0.00154 1.89783 A22 1.88153 0.00140 0.01533 0.00000 0.01529 1.89681 A23 1.88652 0.00083 -0.00394 0.00000 -0.00384 1.88268 A24 1.87181 -0.00049 0.00042 0.00000 0.00042 1.87223 A25 2.05401 0.00147 0.01030 0.00000 0.01037 2.06438 A26 2.05482 0.00019 -0.00075 0.00000 -0.00082 2.05400 A27 2.17433 -0.00166 -0.00981 0.00000 -0.00974 2.16460 A28 2.07510 -0.00233 -0.02008 0.00000 -0.02001 2.05509 A29 2.03563 0.00331 0.02657 0.00000 0.02655 2.06218 A30 2.17172 -0.00093 -0.00615 0.00000 -0.00617 2.16555 D1 2.90209 -0.00068 0.03421 0.00000 0.03412 2.93621 D2 0.74634 -0.00040 0.02446 0.00000 0.02437 0.77071 D3 -1.34117 0.00019 0.03388 0.00000 0.03377 -1.30740 D4 -1.23971 -0.00045 0.04156 0.00000 0.04155 -1.19816 D5 2.88772 -0.00017 0.03181 0.00000 0.03180 2.91953 D6 0.80021 0.00042 0.04122 0.00000 0.04120 0.84141 D7 0.78926 -0.00043 0.02656 0.00000 0.02655 0.81581 D8 -1.36649 -0.00016 0.01681 0.00000 0.01680 -1.34969 D9 2.82919 0.00044 0.02622 0.00000 0.02619 2.85538 D10 0.04618 0.00017 -0.01813 0.00000 -0.01814 0.02804 D11 2.17158 0.00055 -0.00686 0.00000 -0.00681 2.16477 D12 -2.06607 0.00092 -0.00045 0.00000 -0.00040 -2.06647 D13 -2.08278 -0.00056 -0.01946 0.00000 -0.01951 -2.10229 D14 0.04262 -0.00018 -0.00819 0.00000 -0.00817 0.03444 D15 2.08815 0.00019 -0.00179 0.00000 -0.00177 2.08639 D16 2.15059 0.00037 -0.00712 0.00000 -0.00717 2.14343 D17 -2.00720 0.00076 0.00416 0.00000 0.00417 -2.00303 D18 0.03834 0.00112 0.01056 0.00000 0.01058 0.04891 D19 -0.79900 0.00193 -0.02429 0.00000 -0.02439 -0.82339 D20 2.30323 0.00318 -0.01260 0.00000 -0.01266 2.29058 D21 -2.91312 -0.00160 -0.04983 0.00000 -0.04996 -2.96308 D22 0.18911 -0.00035 -0.03815 0.00000 -0.03823 0.15088 D23 1.29326 0.00062 -0.02591 0.00000 -0.02595 1.26731 D24 -1.88770 0.00187 -0.01423 0.00000 -0.01421 -1.90191 D25 -2.94736 0.00057 -0.02580 0.00000 -0.02542 -2.97278 D26 1.18830 0.00024 -0.03373 0.00000 -0.03350 1.15481 D27 -0.82975 -0.00033 -0.04014 0.00000 -0.03993 -0.86967 D28 -0.82740 0.00149 0.01341 0.00000 0.01337 -0.81403 D29 -2.97492 0.00116 0.00548 0.00000 0.00529 -2.96962 D30 1.29022 0.00059 -0.00093 0.00000 -0.00114 1.28908 D31 1.25079 0.00215 0.00254 0.00000 0.00271 1.25350 D32 -0.89673 0.00182 -0.00539 0.00000 -0.00537 -0.90209 D33 -2.91478 0.00125 -0.01180 0.00000 -0.01180 -2.92657 D34 -2.27996 -0.00055 -0.00186 0.00000 -0.00177 -2.28173 D35 0.85549 -0.00089 -0.01688 0.00000 -0.01667 0.83882 D36 -0.20066 0.00164 0.05345 0.00000 0.05343 -0.14723 D37 2.93479 0.00130 0.03843 0.00000 0.03853 2.97333 D38 1.89657 0.00078 0.02712 0.00000 0.02714 1.92372 D39 -1.25116 0.00044 0.01210 0.00000 0.01224 -1.23892 D40 -0.04302 0.00300 0.03750 0.00000 0.03764 -0.00539 D41 3.14123 0.00155 0.02445 0.00000 0.02439 -3.11757 D42 3.09197 0.00265 0.02175 0.00000 0.02189 3.11385 D43 -0.00697 0.00119 0.00870 0.00000 0.00864 0.00167 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.097927 0.001800 NO RMS Displacement 0.021218 0.001200 NO Predicted change in Energy=-5.966155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818161 -1.400350 0.595034 2 6 0 2.337211 -1.493833 0.689108 3 6 0 1.419650 1.072899 0.673008 4 6 0 0.305847 0.028901 0.607925 5 1 0 0.483664 -1.929772 -0.336359 6 1 0 0.368888 -1.961576 1.457957 7 1 0 -0.322400 0.230943 -0.295829 8 1 0 -0.350276 0.168668 1.507930 9 1 0 0.976631 2.084961 0.856517 10 1 0 2.633631 -2.555828 0.890255 11 6 0 2.411293 0.699937 1.718961 12 1 0 2.710084 1.462907 2.446863 13 6 0 2.865271 -0.560776 1.725177 14 1 0 3.578507 -0.953132 2.459308 15 1 0 2.788656 -1.208357 -0.300070 16 1 0 1.947500 1.103999 -0.309597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524829 0.000000 3 C 2.546533 2.725856 0.000000 4 C 1.518352 2.540030 1.527980 0.000000 5 H 1.122350 2.162699 3.303169 2.181672 0.000000 6 H 1.123145 2.164303 3.305795 2.165301 1.798264 7 H 2.180742 3.319411 2.163856 1.119056 2.306528 8 H 2.158805 3.264501 2.155775 1.122515 2.915529 9 H 3.498697 3.832359 1.119916 2.176955 4.217114 10 H 2.172145 1.120784 3.832571 3.489859 2.553211 11 C 2.865744 2.424606 1.488783 2.473377 3.854279 12 H 3.899601 3.459920 2.227978 3.349391 4.920726 13 C 2.484505 1.490932 2.421936 2.854229 3.434550 14 H 3.360807 2.228626 3.457793 3.886169 4.283413 15 H 2.172769 1.124177 2.832877 2.918837 2.415522 16 H 2.892322 2.810341 1.115843 2.166266 3.368575 6 7 8 9 10 6 H 0.000000 7 H 2.891502 0.000000 8 H 2.248918 1.805050 0.000000 9 H 4.135885 2.540229 2.420166 0.000000 10 H 2.409248 4.232140 4.087554 4.927851 0.000000 11 C 3.364995 3.428179 2.820114 2.172639 3.366926 12 H 4.264530 4.270369 3.452890 2.433313 4.310349 13 C 2.874991 3.856492 3.304395 3.364738 2.175082 14 H 3.510172 4.920354 4.195103 4.309143 2.433793 15 H 3.084359 3.427867 3.875301 3.932821 1.804601 16 H 3.874791 2.432048 3.075390 1.806847 3.912129 11 12 13 14 15 11 C 0.000000 12 H 1.096011 0.000000 13 C 1.339975 2.154115 0.000000 14 H 2.154794 2.567404 1.096173 0.000000 15 H 2.803655 3.832424 2.127641 2.881522 0.000000 16 H 2.119768 2.882433 2.784615 3.815600 2.460615 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 1.128309 0.859304 -0.198116 2 6 0 1.248133 -0.554502 0.360362 3 6 0 -1.308929 0.389748 0.371286 4 6 0 -0.299019 1.376926 -0.212054 5 1 0 1.787549 1.539392 0.404007 6 1 0 1.534747 0.868362 -1.245103 7 1 0 -0.374432 2.341301 0.350600 8 1 0 -0.596211 1.586563 -1.274020 9 1 0 -2.349172 0.753477 0.171766 10 1 0 2.273353 -0.953969 0.147036 11 6 0 -1.076931 -0.970799 -0.186892 12 1 0 -1.935871 -1.520993 -0.587829 13 6 0 0.179389 -1.436832 -0.189329 14 1 0 0.471622 -2.412902 -0.593659 15 1 0 1.133767 -0.522960 1.478261 16 1 0 -1.171061 0.338662 1.477400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7371629 4.6520985 2.6897140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6300782755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.749532 -0.000748 0.000631 0.661968 Ang= -82.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.000201 -0.001427 -0.018418 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.963150196557E-02 A.U. after 7 cycles NFock= 6 Conv=0.92D-08 -V/T= 0.9996 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 0.003043983 -0.000656751 -0.001020730 2 6 -0.000297448 -0.000750656 0.002202589 3 6 -0.004345463 -0.002911462 0.005102856 4 6 0.002618742 0.003332432 0.001779773 5 1 0.000205875 0.001609667 0.000101590 6 1 0.000456856 0.000657071 -0.000300410 7 1 -0.000069072 -0.000891925 -0.000815173 8 1 -0.000911022 0.000063532 -0.000677220 9 1 0.000542290 -0.000681199 0.001175932 10 1 0.000082253 0.001229459 0.001750368 11 6 -0.001617461 0.000443861 -0.000383566 12 1 0.001089565 0.000180022 -0.000511962 13 6 -0.003025605 -0.003301660 -0.001350387 14 1 0.000894173 0.000634468 -0.000681563 15 1 -0.000286072 -0.000430241 -0.000907107 16 1 0.001618406 0.001473382 -0.005464991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005464991 RMS 0.001867262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005619093 RMS 0.001017144 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 14 13 15 ITU= 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00394 0.00824 0.01126 0.01560 Eigenvalues --- 0.01734 0.02192 0.02313 0.02817 0.03024 Eigenvalues --- 0.03219 0.03515 0.03707 0.04155 0.04726 Eigenvalues --- 0.05491 0.05691 0.06448 0.07075 0.08831 Eigenvalues --- 0.09358 0.09609 0.10303 0.13260 0.14979 Eigenvalues --- 0.16900 0.17782 0.22999 0.26075 0.28525 Eigenvalues --- 0.30051 0.30891 0.31846 0.32341 0.32461 Eigenvalues --- 0.32893 0.33350 0.34390 0.35415 0.37518 Eigenvalues --- 0.42053 0.62993 RFO step: Lambda=-2.21459144D-03 EMin= 2.17192992D-03 Quartic linear search produced a step of -0.00007. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02841984 RMS(Int)= 0.00071334 Iteration 2 RMS(Cart)= 0.00066196 RMS(Int)= 0.00009727 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00009726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88151 -0.00254 0.00000 -0.00925 -0.00921 2.87230 R2 2.86927 0.00052 0.00000 0.00103 0.00107 2.87034 R3 2.12093 -0.00090 0.00000 -0.00249 -0.00249 2.11844 R4 2.12244 -0.00074 0.00000 -0.00343 -0.00343 2.11900 R5 2.11798 -0.00083 0.00000 -0.00275 -0.00275 2.11523 R6 2.81745 -0.00338 0.00000 -0.01052 -0.01054 2.80692 R7 2.12439 0.00057 0.00000 0.01711 0.01711 2.14150 R8 2.88746 -0.00349 0.00000 -0.01161 -0.01162 2.87584 R9 2.11633 -0.00064 0.00000 0.00215 0.00215 2.11848 R10 2.81339 -0.00085 0.00000 -0.00153 -0.00154 2.81185 R11 2.10864 0.00562 0.00000 0.05002 0.05002 2.15865 R12 2.11471 0.00054 0.00000 0.00287 0.00287 2.11758 R13 2.12125 0.00000 0.00000 0.00033 0.00033 2.12158 R14 2.07116 0.00008 0.00000 0.00203 0.00203 2.07319 R15 2.53219 0.00080 0.00000 -0.00235 -0.00239 2.52980 R16 2.07147 -0.00010 0.00000 0.00102 0.00102 2.07249 A1 1.97504 0.00157 0.00000 0.01122 0.01115 1.98619 A2 1.89566 -0.00011 0.00000 -0.00776 -0.00771 1.88796 A3 1.89701 -0.00054 0.00000 -0.01087 -0.01085 1.88616 A4 1.92891 -0.00065 0.00000 -0.00548 -0.00544 1.92347 A5 1.90591 -0.00097 0.00000 -0.00256 -0.00249 1.90342 A6 1.85737 0.00067 0.00000 0.01570 0.01567 1.87303 A7 1.90989 0.00137 0.00000 -0.01643 -0.01642 1.89347 A8 1.93622 -0.00092 0.00000 0.00599 0.00582 1.94204 A9 1.90731 -0.00075 0.00000 -0.01488 -0.01492 1.89239 A10 1.95477 -0.00064 0.00000 -0.00501 -0.00500 1.94977 A11 1.86746 0.00021 0.00000 0.01248 0.01230 1.87976 A12 1.88632 0.00075 0.00000 0.01813 0.01822 1.90454 A13 1.91354 0.00062 0.00000 -0.00320 -0.00307 1.91048 A14 1.92228 -0.00043 0.00000 0.01236 0.01206 1.93434 A15 1.90325 -0.00022 0.00000 0.00543 0.00493 1.90817 A16 1.95493 -0.00032 0.00000 -0.01946 -0.01934 1.93559 A17 1.88203 -0.00024 0.00000 -0.02218 -0.02205 1.85998 A18 1.88658 0.00059 0.00000 0.02732 0.02711 1.91369 A19 1.97966 -0.00041 0.00000 0.00069 0.00049 1.98014 A20 1.93106 -0.00006 0.00000 -0.00787 -0.00786 1.92321 A21 1.89783 -0.00031 0.00000 0.00141 0.00140 1.89923 A22 1.89681 0.00038 0.00000 -0.00454 -0.00451 1.89230 A23 1.88268 0.00063 0.00000 0.01410 0.01414 1.89681 A24 1.87223 -0.00020 0.00000 -0.00344 -0.00345 1.86878 A25 2.06438 0.00012 0.00000 -0.01506 -0.01498 2.04940 A26 2.05400 0.00040 0.00000 0.00888 0.00873 2.06273 A27 2.16460 -0.00052 0.00000 0.00619 0.00626 2.17086 A28 2.05509 0.00055 0.00000 0.00413 0.00394 2.05903 A29 2.06218 0.00007 0.00000 -0.00633 -0.00629 2.05589 A30 2.16555 -0.00061 0.00000 0.00258 0.00262 2.16818 D1 2.93621 -0.00115 0.00000 -0.03442 -0.03445 2.90176 D2 0.77071 -0.00066 0.00000 -0.02064 -0.02066 0.75005 D3 -1.30740 -0.00055 0.00000 -0.03727 -0.03720 -1.34460 D4 -1.19816 -0.00100 0.00000 -0.03948 -0.03953 -1.23769 D5 2.91953 -0.00051 0.00000 -0.02571 -0.02574 2.89379 D6 0.84141 -0.00039 0.00000 -0.04234 -0.04227 0.79914 D7 0.81581 -0.00056 0.00000 -0.03085 -0.03087 0.78494 D8 -1.34969 -0.00007 0.00000 -0.01708 -0.01707 -1.36676 D9 2.85538 0.00005 0.00000 -0.03371 -0.03361 2.82177 D10 0.02804 0.00038 0.00000 0.00058 0.00060 0.02864 D11 2.16477 0.00053 0.00000 -0.01078 -0.01079 2.15399 D12 -2.06647 0.00006 0.00000 -0.01867 -0.01865 -2.08513 D13 -2.10229 -0.00011 0.00000 0.00674 0.00677 -2.09552 D14 0.03444 0.00004 0.00000 -0.00461 -0.00462 0.02983 D15 2.08639 -0.00042 0.00000 -0.01251 -0.01248 2.07390 D16 2.14343 0.00003 0.00000 -0.00763 -0.00762 2.13581 D17 -2.00303 0.00019 0.00000 -0.01899 -0.01900 -2.02203 D18 0.04891 -0.00028 0.00000 -0.02688 -0.02687 0.02204 D19 -0.82339 0.00081 0.00000 0.01545 0.01548 -0.80791 D20 2.29058 0.00131 0.00000 0.02998 0.02991 2.32048 D21 -2.96308 0.00016 0.00000 0.03591 0.03600 -2.92708 D22 0.15088 0.00067 0.00000 0.05044 0.05043 0.20131 D23 1.26731 -0.00019 0.00000 0.01217 0.01222 1.27953 D24 -1.90191 0.00031 0.00000 0.02670 0.02665 -1.87526 D25 -2.97278 0.00080 0.00000 0.04574 0.04570 -2.92708 D26 1.15481 0.00088 0.00000 0.05880 0.05880 1.21361 D27 -0.86967 0.00058 0.00000 0.05771 0.05772 -0.81196 D28 -0.81403 0.00053 0.00000 0.02737 0.02732 -0.78671 D29 -2.96962 0.00061 0.00000 0.04043 0.04042 -2.92921 D30 1.28908 0.00032 0.00000 0.03934 0.03933 1.32842 D31 1.25350 0.00086 0.00000 0.07124 0.07121 1.32471 D32 -0.90209 0.00094 0.00000 0.08430 0.08431 -0.81779 D33 -2.92657 0.00065 0.00000 0.08321 0.08323 -2.84335 D34 -2.28173 -0.00061 0.00000 -0.03502 -0.03496 -2.31670 D35 0.83882 -0.00045 0.00000 -0.03441 -0.03437 0.80445 D36 -0.14723 -0.00033 0.00000 -0.04376 -0.04375 -0.19097 D37 2.97333 -0.00018 0.00000 -0.04314 -0.04316 2.93017 D38 1.92372 -0.00044 0.00000 -0.06515 -0.06538 1.85833 D39 -1.23892 -0.00029 0.00000 -0.06453 -0.06479 -1.30371 D40 -0.00539 0.00046 0.00000 0.01613 0.01606 0.01067 D41 -3.11757 -0.00009 0.00000 0.00081 0.00077 -3.11680 D42 3.11385 0.00064 0.00000 0.01651 0.01642 3.13027 D43 0.00167 0.00009 0.00000 0.00119 0.00113 0.00280 Item Value Threshold Converged? Maximum Force 0.005619 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.123230 0.001800 NO RMS Displacement 0.028452 0.001200 NO Predicted change in Energy=-9.620183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824791 -1.398556 0.593134 2 6 0 2.337099 -1.503472 0.703509 3 6 0 1.411081 1.073435 0.686061 4 6 0 0.306900 0.029292 0.605333 5 1 0 0.506036 -1.918044 -0.347738 6 1 0 0.373581 -1.959056 1.453149 7 1 0 -0.301661 0.227867 -0.314399 8 1 0 -0.376048 0.159285 1.486874 9 1 0 0.962259 2.074698 0.915813 10 1 0 2.603044 -2.565053 0.938497 11 6 0 2.421533 0.696772 1.711321 12 1 0 2.734873 1.472663 2.420831 13 6 0 2.869293 -0.564772 1.724242 14 1 0 3.595050 -0.954376 2.448304 15 1 0 2.788256 -1.250300 -0.304744 16 1 0 1.916232 1.169209 -0.333999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519956 0.000000 3 C 2.542264 2.738296 0.000000 4 C 1.518917 2.545724 1.521830 0.000000 5 H 1.121032 2.151693 3.291928 2.177181 0.000000 6 H 1.121328 2.150563 3.295577 2.162583 1.806217 7 H 2.176640 3.316132 2.156245 1.120574 2.293125 8 H 2.160475 3.277132 2.161203 1.122689 2.908466 9 H 3.490918 3.839084 1.121051 2.170157 4.212682 10 H 2.154571 1.119331 3.837069 3.480503 2.543710 11 C 2.861874 2.421546 1.487967 2.477985 3.840067 12 H 3.902920 3.459017 2.218386 3.357739 4.912187 13 C 2.480845 1.485356 2.426505 2.858449 3.421904 14 H 3.363523 2.219968 3.462259 3.895648 4.276507 15 H 2.164107 1.133231 2.877160 2.936447 2.378289 16 H 2.940108 2.897719 1.142311 2.184424 3.394109 6 7 8 9 10 6 H 0.000000 7 H 2.891852 0.000000 8 H 2.247321 1.804113 0.000000 9 H 4.111745 2.553762 2.405407 0.000000 10 H 2.366982 4.219889 4.074031 4.921381 0.000000 11 C 3.363656 3.426251 2.857573 2.158934 3.357038 12 H 4.276541 4.272183 3.503579 2.402018 4.303237 13 C 2.871602 3.852179 3.333593 3.355167 2.165504 14 H 3.518179 4.920832 4.234880 4.295976 2.420305 15 H 3.069719 3.425297 3.899955 3.984926 1.818936 16 H 3.919147 2.409473 3.096785 1.814388 4.004457 11 12 13 14 15 11 C 0.000000 12 H 1.097085 0.000000 13 C 1.338712 2.157417 0.000000 14 H 2.155592 2.575107 1.096713 0.000000 15 H 2.826675 3.853069 2.143198 2.884053 0.000000 16 H 2.159134 2.889870 2.855061 3.881914 2.572024 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 0.827410 1.147378 -0.190540 2 6 0 1.361765 -0.168739 0.350355 3 6 0 -1.371701 -0.006203 0.353766 4 6 0 -0.689048 1.231514 -0.210156 5 1 0 1.253364 1.978775 0.429182 6 1 0 1.214856 1.277197 -1.234766 7 1 0 -1.034520 2.123423 0.373654 8 1 0 -1.029892 1.378885 -1.269656 9 1 0 -2.464674 0.024635 0.106350 10 1 0 2.449503 -0.241365 0.096482 11 6 0 -0.742118 -1.245676 -0.176682 12 1 0 -1.409987 -2.029792 -0.554451 13 6 0 0.594364 -1.322489 -0.184659 14 1 0 1.160804 -2.177695 -0.572664 15 1 0 1.271738 -0.154737 1.479918 16 1 0 -1.295225 0.005959 1.493449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7241452 4.6668599 2.6793401 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5579953329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989046 0.000465 0.001029 -0.147602 Ang= 16.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.991751131895E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9995 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 0.000002246 0.000791101 -0.000553412 2 6 0.000672395 -0.001572824 -0.004491165 3 6 0.001936135 0.003072213 -0.006109099 4 6 0.001869298 0.000764256 -0.000863974 5 1 -0.001177687 0.000447423 0.000008413 6 1 -0.001383220 -0.000357008 -0.000103606 7 1 -0.000334993 -0.000792281 -0.000269391 8 1 0.000076774 0.000394372 -0.000504496 9 1 0.000161313 -0.000519566 0.000404758 10 1 0.002189241 0.000057840 0.000665793 11 6 -0.001935005 0.002145149 -0.002184994 12 1 0.001355830 -0.000903029 -0.000158444 13 6 0.000183441 -0.001374253 -0.000923725 14 1 0.000676998 0.001118670 -0.000254640 15 1 -0.000465019 -0.001337898 0.005158882 16 1 -0.003827746 -0.001934164 0.010179100 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179100 RMS 0.002331416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010944598 RMS 0.001523376 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 12 11 14 13 15 16 DE= -2.86D-04 DEPred=-9.62D-04 R= 2.97D-01 Trust test= 2.97D-01 RLast= 2.67D-01 DXMaxT set to 8.92D-02 ITU= 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00347 0.00822 0.01146 0.01519 Eigenvalues --- 0.01783 0.02189 0.02269 0.03002 0.03197 Eigenvalues --- 0.03347 0.03522 0.03638 0.04603 0.05131 Eigenvalues --- 0.05620 0.05906 0.06572 0.07726 0.09207 Eigenvalues --- 0.09572 0.09986 0.11521 0.14651 0.15647 Eigenvalues --- 0.17537 0.22599 0.24940 0.27321 0.28510 Eigenvalues --- 0.29868 0.30560 0.31751 0.32341 0.32524 Eigenvalues --- 0.32662 0.33341 0.34797 0.35450 0.37333 Eigenvalues --- 0.42896 0.62776 RFO step: Lambda=-1.20218480D-03 EMin= 2.33626583D-03 Quartic linear search produced a step of -0.34685. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.03460217 RMS(Int)= 0.00064759 Iteration 2 RMS(Cart)= 0.00080754 RMS(Int)= 0.00015943 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87230 0.00281 0.00319 0.00521 0.00834 2.88064 R2 2.87034 0.00089 -0.00037 0.00615 0.00589 2.87623 R3 2.11844 0.00012 0.00086 -0.00099 -0.00013 2.11832 R4 2.11900 0.00066 0.00119 -0.00089 0.00030 2.11930 R5 2.11523 0.00061 0.00095 0.00254 0.00349 2.11872 R6 2.80692 0.00012 0.00365 -0.00871 -0.00517 2.80175 R7 2.14150 -0.00507 -0.00593 -0.02899 -0.03492 2.10657 R8 2.87584 -0.00079 0.00403 0.00496 0.00914 2.88499 R9 2.11848 -0.00045 -0.00074 0.00150 0.00076 2.11924 R10 2.81185 -0.00174 0.00053 -0.00418 -0.00364 2.80821 R11 2.15865 -0.01094 -0.01735 -0.02384 -0.04119 2.11746 R12 2.11758 0.00026 -0.00099 0.00394 0.00294 2.12052 R13 2.12158 -0.00040 -0.00011 -0.00073 -0.00084 2.12073 R14 2.07319 -0.00035 -0.00070 0.00106 0.00036 2.07355 R15 2.52980 0.00144 0.00083 -0.00312 -0.00240 2.52740 R16 2.07249 -0.00012 -0.00035 0.00212 0.00176 2.07425 A1 1.98619 -0.00020 -0.00387 0.00473 0.00039 1.98658 A2 1.88796 0.00062 0.00267 -0.00210 0.00073 1.88869 A3 1.88616 0.00098 0.00376 -0.00092 0.00296 1.88913 A4 1.92347 -0.00026 0.00189 -0.00557 -0.00363 1.91984 A5 1.90342 -0.00078 0.00086 -0.00247 -0.00142 1.90201 A6 1.87303 -0.00034 -0.00543 0.00664 0.00114 1.87417 A7 1.89347 0.00245 0.00570 0.01413 0.02036 1.91383 A8 1.94204 -0.00093 -0.00202 0.02471 0.02218 1.96421 A9 1.89239 0.00084 0.00517 -0.02431 -0.01916 1.87324 A10 1.94977 -0.00064 0.00173 -0.03592 -0.03424 1.91553 A11 1.87976 -0.00067 -0.00427 0.00409 -0.00013 1.87964 A12 1.90454 -0.00101 -0.00632 0.01662 0.01057 1.91511 A13 1.91048 0.00037 0.00106 -0.01389 -0.01267 1.89780 A14 1.93434 0.00034 -0.00418 0.02033 0.01610 1.95044 A15 1.90817 -0.00027 -0.00171 -0.00661 -0.00832 1.89985 A16 1.93559 0.00031 0.00671 -0.01972 -0.01300 1.92259 A17 1.85998 0.00057 0.00765 0.00391 0.01148 1.87146 A18 1.91369 -0.00133 -0.00940 0.01529 0.00608 1.91977 A19 1.98014 0.00109 -0.00017 0.00554 0.00513 1.98527 A20 1.92321 -0.00075 0.00272 -0.00965 -0.00689 1.91632 A21 1.89923 -0.00015 -0.00049 0.00390 0.00353 1.90276 A22 1.89230 0.00049 0.00157 -0.00231 -0.00067 1.89163 A23 1.89681 -0.00081 -0.00490 0.00716 0.00232 1.89913 A24 1.86878 0.00008 0.00120 -0.00505 -0.00389 1.86489 A25 2.04940 0.00119 0.00520 0.00659 0.01177 2.06117 A26 2.06273 0.00043 -0.00303 0.00099 -0.00244 2.06029 A27 2.17086 -0.00161 -0.00217 -0.00700 -0.00918 2.16168 A28 2.05903 0.00092 -0.00137 0.01790 0.01615 2.07518 A29 2.05589 0.00051 0.00218 -0.01031 -0.00793 2.04797 A30 2.16818 -0.00143 -0.00091 -0.00746 -0.00817 2.16001 D1 2.90176 -0.00080 0.01195 -0.06940 -0.05726 2.84450 D2 0.75005 -0.00108 0.00717 -0.05011 -0.04296 0.70709 D3 -1.34460 0.00019 0.01290 -0.07008 -0.05703 -1.40163 D4 -1.23769 -0.00082 0.01371 -0.07491 -0.06111 -1.29881 D5 2.89379 -0.00109 0.00893 -0.05562 -0.04682 2.84696 D6 0.79914 0.00017 0.01466 -0.07560 -0.06089 0.73825 D7 0.78494 -0.00039 0.01071 -0.06868 -0.05783 0.72711 D8 -1.36676 -0.00066 0.00592 -0.04939 -0.04354 -1.41030 D9 2.82177 0.00061 0.01166 -0.06937 -0.05761 2.76417 D10 0.02864 -0.00059 -0.00021 0.00094 0.00078 0.02942 D11 2.15399 0.00025 0.00374 -0.00530 -0.00160 2.15239 D12 -2.08513 -0.00017 0.00647 -0.01462 -0.00816 -2.09328 D13 -2.09552 -0.00106 -0.00235 0.00449 0.00225 -2.09327 D14 0.02983 -0.00022 0.00160 -0.00175 -0.00013 0.02970 D15 2.07390 -0.00064 0.00433 -0.01107 -0.00668 2.06722 D16 2.13581 -0.00003 0.00264 0.00113 0.00381 2.13962 D17 -2.02203 0.00080 0.00659 -0.00510 0.00143 -2.02060 D18 0.02204 0.00039 0.00932 -0.01442 -0.00512 0.01692 D19 -0.80791 0.00118 -0.00537 0.06393 0.05869 -0.74922 D20 2.32048 0.00134 -0.01037 0.07452 0.06413 2.38461 D21 -2.92708 -0.00087 -0.01249 0.05351 0.04140 -2.88568 D22 0.20131 -0.00071 -0.01749 0.06410 0.04685 0.24816 D23 1.27953 0.00100 -0.00424 0.05984 0.05578 1.33531 D24 -1.87526 0.00116 -0.00924 0.07042 0.06122 -1.81404 D25 -2.92708 0.00030 -0.01585 0.05513 0.03922 -2.88786 D26 1.21361 0.00017 -0.02040 0.06545 0.04509 1.25870 D27 -0.81196 0.00025 -0.02002 0.06883 0.04881 -0.76315 D28 -0.78671 0.00118 -0.00948 0.03437 0.02482 -0.76189 D29 -2.92921 0.00105 -0.01402 0.04469 0.03069 -2.89852 D30 1.32842 0.00113 -0.01364 0.04807 0.03441 1.36282 D31 1.32471 -0.00044 -0.02470 0.06205 0.03722 1.36193 D32 -0.81779 -0.00056 -0.02924 0.07237 0.04309 -0.77470 D33 -2.84335 -0.00049 -0.02887 0.07576 0.04681 -2.79654 D34 -2.31670 -0.00103 0.01213 -0.05171 -0.03977 -2.35647 D35 0.80445 -0.00093 0.01192 -0.02137 -0.00962 0.79483 D36 -0.19097 -0.00011 0.01517 -0.06893 -0.05386 -0.24484 D37 2.93017 0.00000 0.01497 -0.03858 -0.02370 2.90646 D38 1.85833 -0.00004 0.02268 -0.06655 -0.04391 1.81442 D39 -1.30371 0.00007 0.02247 -0.03620 -0.01375 -1.31746 D40 0.01067 0.00013 -0.00557 -0.02812 -0.03356 -0.02289 D41 -3.11680 -0.00005 -0.00027 -0.03944 -0.03939 3.12700 D42 3.13027 0.00028 -0.00569 0.00470 -0.00125 3.12902 D43 0.00280 0.00010 -0.00039 -0.00662 -0.00708 -0.00428 Item Value Threshold Converged? Maximum Force 0.010945 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.138171 0.001800 NO RMS Displacement 0.034532 0.001200 NO Predicted change in Energy=-7.797329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817375 -1.401731 0.580757 2 6 0 2.331327 -1.513528 0.719166 3 6 0 1.407230 1.079512 0.700383 4 6 0 0.303060 0.030722 0.592845 5 1 0 0.514092 -1.909936 -0.371246 6 1 0 0.344919 -1.966005 1.426993 7 1 0 -0.285556 0.231081 -0.341266 8 1 0 -0.402825 0.158607 1.455865 9 1 0 0.943405 2.064672 0.968676 10 1 0 2.607002 -2.560198 1.011614 11 6 0 2.428653 0.702111 1.711613 12 1 0 2.771640 1.473558 2.412499 13 6 0 2.884098 -0.555386 1.706369 14 1 0 3.646573 -0.930878 2.400966 15 1 0 2.772125 -1.315137 -0.285327 16 1 0 1.889199 1.202129 -0.303719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524371 0.000000 3 C 2.553195 2.752847 0.000000 4 C 1.522034 2.552358 1.526668 0.000000 5 H 1.120965 2.156033 3.298922 2.177191 0.000000 6 H 1.121488 2.156750 3.306303 2.164364 1.807049 7 H 2.175467 3.319074 2.161109 1.122130 2.285671 8 H 2.165492 3.288517 2.166822 1.122243 2.908254 9 H 3.490317 3.846050 1.121452 2.165235 4.216303 10 H 2.174960 1.121178 3.844971 3.492332 2.591412 11 C 2.881181 2.429708 1.486043 2.494104 3.850537 12 H 3.929595 3.461782 2.224461 3.389219 4.928874 13 C 2.500929 1.482620 2.421991 2.871448 3.430484 14 H 3.396943 2.213098 3.456633 3.920849 4.296062 15 H 2.139778 1.114751 2.927270 2.945982 2.336639 16 H 2.951473 2.935398 1.120513 2.166070 3.403003 6 7 8 9 10 6 H 0.000000 7 H 2.889883 0.000000 8 H 2.252539 1.802410 0.000000 9 H 4.100560 2.566777 2.383856 0.000000 10 H 2.375421 4.241275 4.080235 4.915162 0.000000 11 C 3.397322 3.435566 2.894490 2.148137 3.341327 12 H 4.323285 4.298071 3.566717 2.403432 4.273262 13 C 2.918103 3.854613 3.372892 3.342931 2.139798 14 H 3.594584 4.932709 4.298583 4.281577 2.380271 15 H 3.040888 3.426855 3.909473 4.042258 1.805408 16 H 3.926479 2.381995 3.072205 1.804853 4.049746 11 12 13 14 15 11 C 0.000000 12 H 1.097275 0.000000 13 C 1.337444 2.151251 0.000000 14 H 2.150625 2.558702 1.097646 0.000000 15 H 2.859202 3.880089 2.134623 2.851050 0.000000 16 H 2.145365 2.868835 2.849410 3.866963 2.667682 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 1.049966 0.965217 -0.182587 2 6 0 1.306704 -0.448048 0.327779 3 6 0 -1.350509 0.271113 0.341571 4 6 0 -0.420971 1.356028 -0.196606 5 1 0 1.630367 1.679621 0.457199 6 1 0 1.457543 1.041564 -1.224598 7 1 0 -0.572883 2.286225 0.412353 8 1 0 -0.723808 1.602866 -1.248648 9 1 0 -2.404320 0.524067 0.053213 10 1 0 2.335558 -0.776577 0.026834 11 6 0 -0.986342 -1.073071 -0.176962 12 1 0 -1.793060 -1.724374 -0.536157 13 6 0 0.304736 -1.422052 -0.167737 14 1 0 0.676201 -2.394656 -0.515421 15 1 0 1.275462 -0.409688 1.441432 16 1 0 -1.302563 0.275825 1.461048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7290297 4.6347742 2.6481874 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4178136934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994657 -0.001338 -0.000737 0.103220 Ang= -11.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.102551181467E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9995 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 0.002511624 0.003112521 0.002956511 2 6 -0.004843925 -0.004707641 0.002493779 3 6 -0.008281297 0.001281028 0.004255436 4 6 0.004506922 -0.000474441 -0.000642059 5 1 -0.000802894 0.000264555 0.000274298 6 1 -0.000996839 -0.000157116 -0.000393819 7 1 0.000375735 -0.000482558 0.000462844 8 1 0.000640414 0.000079376 -0.000191636 9 1 -0.000070856 0.000492480 -0.000316087 10 1 -0.000888461 -0.000802263 -0.000738943 11 6 -0.000536511 0.000697988 -0.003801804 12 1 0.000203231 -0.000320119 -0.000488663 13 6 0.000169865 -0.001009011 0.001383008 14 1 0.000140371 0.000837405 0.000197831 15 1 0.005466804 0.001399450 -0.004651864 16 1 0.002405818 -0.000211653 -0.000798833 ------------------------------------------------------------------- Cartesian Forces: Max 0.008281297 RMS 0.002373808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006602520 RMS 0.001368590 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 15 16 17 DE= -3.38D-04 DEPred=-7.80D-04 R= 4.33D-01 Trust test= 4.33D-01 RLast= 2.77D-01 DXMaxT set to 8.92D-02 ITU= 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00289 0.00817 0.01214 0.01518 Eigenvalues --- 0.02007 0.02172 0.02276 0.02962 0.03215 Eigenvalues --- 0.03422 0.03609 0.03981 0.04921 0.05398 Eigenvalues --- 0.05611 0.06403 0.07349 0.07588 0.09242 Eigenvalues --- 0.09602 0.09937 0.11574 0.14601 0.15845 Eigenvalues --- 0.18867 0.23601 0.25181 0.27783 0.28898 Eigenvalues --- 0.29452 0.30600 0.31856 0.32332 0.32531 Eigenvalues --- 0.32981 0.33341 0.35189 0.35402 0.36994 Eigenvalues --- 0.43614 0.63421 RFO step: Lambda=-1.01320018D-03 EMin= 2.38663571D-03 Quartic linear search produced a step of -0.31786. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.02951207 RMS(Int)= 0.00058054 Iteration 2 RMS(Cart)= 0.00069260 RMS(Int)= 0.00013588 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88064 -0.00108 -0.00265 -0.02337 -0.02600 2.85465 R2 2.87623 -0.00133 -0.00187 -0.01802 -0.01987 2.85636 R3 2.11832 -0.00014 0.00004 -0.00148 -0.00144 2.11688 R4 2.11930 0.00020 -0.00010 -0.00044 -0.00054 2.11877 R5 2.11872 0.00034 -0.00111 0.00088 -0.00023 2.11849 R6 2.80175 0.00159 0.00164 -0.00853 -0.00684 2.79490 R7 2.10657 0.00660 0.01110 0.00960 0.02070 2.12728 R8 2.88499 -0.00407 -0.00291 -0.01697 -0.01988 2.86511 R9 2.11924 0.00039 -0.00024 -0.00123 -0.00147 2.11776 R10 2.80821 -0.00131 0.00116 -0.00657 -0.00549 2.80272 R11 2.11746 0.00173 0.01309 0.00538 0.01848 2.13594 R12 2.12052 -0.00067 -0.00093 0.00504 0.00410 2.12462 R13 2.12073 -0.00054 0.00027 -0.00247 -0.00220 2.11853 R14 2.07355 -0.00047 -0.00011 0.00316 0.00305 2.07659 R15 2.52740 0.00258 0.00076 -0.00018 0.00055 2.52795 R16 2.07425 -0.00006 -0.00056 0.00286 0.00230 2.07655 A1 1.98658 0.00198 -0.00012 0.01750 0.01733 2.00391 A2 1.88869 -0.00008 -0.00023 0.00555 0.00536 1.89406 A3 1.88913 -0.00003 -0.00094 0.00058 -0.00023 1.88890 A4 1.91984 -0.00126 0.00115 -0.01624 -0.01515 1.90469 A5 1.90201 -0.00066 0.00045 -0.01047 -0.01007 1.89193 A6 1.87417 -0.00002 -0.00036 0.00274 0.00225 1.87642 A7 1.91383 0.00018 -0.00647 0.00814 0.00153 1.91536 A8 1.96421 -0.00370 -0.00705 0.00124 -0.00559 1.95863 A9 1.87324 0.00326 0.00609 0.02160 0.02752 1.90075 A10 1.91553 0.00230 0.01088 -0.02063 -0.00980 1.90573 A11 1.87964 -0.00092 0.00004 0.00281 0.00262 1.88226 A12 1.91511 -0.00103 -0.00336 -0.01218 -0.01561 1.89951 A13 1.89780 0.00131 0.00403 0.02041 0.02442 1.92222 A14 1.95044 -0.00256 -0.00512 0.00318 -0.00244 1.94800 A15 1.89985 0.00115 0.00264 0.00264 0.00523 1.90508 A16 1.92259 0.00129 0.00413 -0.00647 -0.00231 1.92028 A17 1.87146 -0.00026 -0.00365 0.01046 0.00647 1.87793 A18 1.91977 -0.00082 -0.00193 -0.02930 -0.03115 1.88862 A19 1.98527 0.00234 -0.00163 0.02154 0.01978 2.00505 A20 1.91632 -0.00099 0.00219 -0.01942 -0.01716 1.89916 A21 1.90276 -0.00053 -0.00112 0.00797 0.00682 1.90959 A22 1.89163 -0.00044 0.00021 -0.00359 -0.00321 1.88842 A23 1.89913 -0.00096 -0.00074 -0.00396 -0.00488 1.89425 A24 1.86489 0.00048 0.00124 -0.00400 -0.00279 1.86210 A25 2.06117 -0.00088 -0.00374 0.00101 -0.00263 2.05855 A26 2.06029 0.00204 0.00078 0.01673 0.01727 2.07756 A27 2.16168 -0.00115 0.00292 -0.01801 -0.01500 2.14668 A28 2.07518 0.00011 -0.00513 0.01424 0.00877 2.08395 A29 2.04797 0.00084 0.00252 0.00442 0.00675 2.05472 A30 2.16001 -0.00094 0.00260 -0.01837 -0.01594 2.14407 D1 2.84450 0.00030 0.01820 -0.06147 -0.04332 2.80118 D2 0.70709 -0.00023 0.01366 -0.04172 -0.02808 0.67901 D3 -1.40163 0.00113 0.01813 -0.04180 -0.02362 -1.42525 D4 -1.29881 -0.00005 0.01943 -0.06646 -0.04707 -1.34588 D5 2.84696 -0.00058 0.01488 -0.04671 -0.03183 2.81514 D6 0.73825 0.00078 0.01935 -0.04679 -0.02736 0.71088 D7 0.72711 -0.00012 0.01838 -0.06000 -0.04169 0.68542 D8 -1.41030 -0.00066 0.01384 -0.04025 -0.02645 -1.43675 D9 2.76417 0.00070 0.01831 -0.04033 -0.02199 2.74218 D10 0.02942 -0.00025 -0.00025 -0.00247 -0.00279 0.02663 D11 2.15239 0.00008 0.00051 -0.00651 -0.00611 2.14627 D12 -2.09328 -0.00021 0.00259 -0.01775 -0.01528 -2.10856 D13 -2.09327 -0.00059 -0.00072 -0.00985 -0.01048 -2.10375 D14 0.02970 -0.00026 0.00004 -0.01389 -0.01381 0.01590 D15 2.06722 -0.00055 0.00212 -0.02513 -0.02297 2.04425 D16 2.13962 0.00055 -0.00121 0.00237 0.00111 2.14072 D17 -2.02060 0.00088 -0.00046 -0.00167 -0.00222 -2.02282 D18 0.01692 0.00059 0.00163 -0.01291 -0.01138 0.00553 D19 -0.74922 0.00031 -0.01865 0.03855 0.02002 -0.72920 D20 2.38461 0.00014 -0.02038 0.07874 0.05875 2.44337 D21 -2.88568 0.00097 -0.01316 0.04210 0.02880 -2.85688 D22 0.24816 0.00080 -0.01489 0.08229 0.06754 0.31569 D23 1.33531 0.00133 -0.01773 0.05832 0.04046 1.37577 D24 -1.81404 0.00116 -0.01946 0.09851 0.07920 -1.73484 D25 -2.88786 -0.00002 -0.01247 0.04540 0.03304 -2.85482 D26 1.25870 -0.00001 -0.01433 0.05845 0.04419 1.30288 D27 -0.76315 0.00017 -0.01551 0.06724 0.05177 -0.71138 D28 -0.76189 0.00084 -0.00789 0.05322 0.04537 -0.71652 D29 -2.89852 0.00085 -0.00976 0.06626 0.05652 -2.84200 D30 1.36282 0.00103 -0.01094 0.07505 0.06410 1.42692 D31 1.36193 -0.00106 -0.01183 0.02026 0.00836 1.37029 D32 -0.77470 -0.00105 -0.01370 0.03331 0.01951 -0.75519 D33 -2.79654 -0.00087 -0.01488 0.04210 0.02709 -2.76945 D34 -2.35647 -0.00061 0.01264 -0.09379 -0.08093 -2.43740 D35 0.79483 -0.00155 0.00306 -0.06425 -0.06105 0.73378 D36 -0.24484 0.00023 0.01712 -0.07024 -0.05315 -0.29799 D37 2.90646 -0.00070 0.00753 -0.04070 -0.03327 2.87320 D38 1.81442 0.00020 0.01396 -0.07919 -0.06516 1.74926 D39 -1.31746 -0.00074 0.00437 -0.04965 -0.04527 -1.36274 D40 -0.02289 0.00115 0.01067 0.01454 0.02532 0.00243 D41 3.12700 0.00132 0.01252 -0.02852 -0.01561 3.11138 D42 3.12902 0.00015 0.00040 0.04579 0.04617 -3.10799 D43 -0.00428 0.00032 0.00225 0.00273 0.00524 0.00096 Item Value Threshold Converged? Maximum Force 0.006603 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.099761 0.001800 NO RMS Displacement 0.029483 0.001200 NO Predicted change in Energy=-6.571563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824772 -1.396186 0.576139 2 6 0 2.321936 -1.529304 0.726920 3 6 0 1.380311 1.090255 0.720277 4 6 0 0.309417 0.024678 0.592048 5 1 0 0.518705 -1.887001 -0.383176 6 1 0 0.336528 -1.959140 1.413873 7 1 0 -0.262119 0.213725 -0.357510 8 1 0 -0.418413 0.147600 1.435830 9 1 0 0.919248 2.066274 1.021467 10 1 0 2.578264 -2.569481 1.057223 11 6 0 2.425583 0.699459 1.697199 12 1 0 2.816032 1.474497 2.371303 13 6 0 2.874577 -0.560672 1.698402 14 1 0 3.666296 -0.910647 2.375308 15 1 0 2.806189 -1.356156 -0.274446 16 1 0 1.874991 1.241690 -0.284670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510615 0.000000 3 C 2.551820 2.783666 0.000000 4 C 1.511522 2.546230 1.516151 0.000000 5 H 1.120206 2.147534 3.289989 2.156242 0.000000 6 H 1.121204 2.144414 3.296873 2.147479 1.807700 7 H 2.155190 3.300224 2.151164 1.124301 2.241293 8 H 2.160522 3.289997 2.153144 1.121078 2.885581 9 H 3.492258 3.870720 1.120673 2.173570 4.214479 10 H 2.163977 1.121058 3.865526 3.477602 2.604287 11 C 2.865502 2.433017 1.483136 2.480897 3.828044 12 H 3.927920 3.459907 2.221447 3.398654 4.915744 13 C 2.481785 1.478999 2.432102 2.854243 3.412074 14 H 3.398091 2.215226 3.459547 3.914523 4.297655 15 H 2.156643 1.125706 3.001254 2.981842 2.350787 16 H 2.966873 2.983535 1.130291 2.168127 3.411440 6 7 8 9 10 6 H 0.000000 7 H 2.866621 0.000000 8 H 2.238028 1.801352 0.000000 9 H 4.086257 2.594059 2.375362 0.000000 10 H 2.350553 4.220839 4.062751 4.923803 0.000000 11 C 3.393019 3.417823 2.908811 2.143325 3.334494 12 H 4.342175 4.302439 3.619034 2.402093 4.258768 13 C 2.911763 3.829533 3.378517 3.344009 2.129372 14 H 3.620919 4.915786 4.322888 4.270974 2.381784 15 H 3.051759 3.447599 3.947706 4.117397 1.815887 16 H 3.936652 2.372605 3.068690 1.816419 4.101254 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 C 1.337732 2.144327 0.000000 14 H 2.142812 2.532168 1.098865 0.000000 15 H 2.873638 3.874620 2.128286 2.821252 0.000000 16 H 2.127198 2.827358 2.860114 3.862229 2.759716 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 0.847104 1.135883 -0.170760 2 6 0 1.379961 -0.192119 0.313422 3 6 0 -1.395540 0.020866 0.318188 4 6 0 -0.660267 1.246561 -0.187535 5 1 0 1.267498 1.946097 0.478611 6 1 0 1.226153 1.307259 -1.211938 7 1 0 -0.966370 2.125036 0.443841 8 1 0 -1.006282 1.464184 -1.231436 9 1 0 -2.470120 0.057941 0.002258 10 1 0 2.438776 -0.323487 -0.030705 11 6 0 -0.766711 -1.231960 -0.166264 12 1 0 -1.427537 -2.051238 -0.481930 13 6 0 0.567415 -1.330091 -0.168476 14 1 0 1.097720 -2.238121 -0.487478 15 1 0 1.380026 -0.196556 1.439119 16 1 0 -1.371628 0.014047 1.448206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7160761 4.6925858 2.6465038 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5341873068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995586 -0.001205 0.000055 -0.093841 Ang= -10.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.105590958524E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9995 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 -0.003315292 -0.002608922 0.000980859 2 6 0.005130858 -0.004399139 -0.000082596 3 6 0.002753693 0.002584053 -0.000861224 4 6 -0.004065585 0.005463680 -0.004139886 5 1 -0.000798144 -0.001752245 -0.000614776 6 1 -0.001315437 -0.001709466 0.000185588 7 1 -0.000405704 0.000631403 0.000862147 8 1 -0.000437413 -0.000364578 0.000918160 9 1 -0.001270738 -0.000185967 -0.001033212 10 1 -0.000542725 -0.001786657 -0.001905060 11 6 0.002476135 0.001456442 0.000348568 12 1 -0.001007930 -0.000545170 -0.000151743 13 6 0.004329774 0.003561717 0.002125351 14 1 -0.000782977 -0.000147683 0.000089083 15 1 0.000971000 -0.000511904 0.000639240 16 1 -0.001719514 0.000314436 0.002639502 ------------------------------------------------------------------- Cartesian Forces: Max 0.005463680 RMS 0.002150504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007791955 RMS 0.001579855 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -3.04D-04 DEPred=-6.57D-04 R= 4.63D-01 Trust test= 4.63D-01 RLast= 2.75D-01 DXMaxT set to 8.92D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00293 0.00861 0.01225 0.01559 Eigenvalues --- 0.02029 0.02185 0.02410 0.02963 0.03215 Eigenvalues --- 0.03335 0.03603 0.04036 0.04785 0.05505 Eigenvalues --- 0.05939 0.06416 0.07356 0.07941 0.09210 Eigenvalues --- 0.09592 0.10676 0.11614 0.14920 0.15692 Eigenvalues --- 0.18567 0.23025 0.24984 0.27182 0.28208 Eigenvalues --- 0.30596 0.31526 0.31916 0.32359 0.32498 Eigenvalues --- 0.33340 0.34249 0.34874 0.35732 0.37795 Eigenvalues --- 0.46725 0.65808 RFO step: Lambda=-4.54497961D-04 EMin= 2.38933228D-03 Quartic linear search produced a step of -0.32999. Iteration 1 RMS(Cart)= 0.01395669 RMS(Int)= 0.00013420 Iteration 2 RMS(Cart)= 0.00013532 RMS(Int)= 0.00005266 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85465 0.00779 0.00858 0.00731 0.01589 2.87054 R2 2.85636 0.00743 0.00656 0.00209 0.00863 2.86500 R3 2.11688 0.00151 0.00047 0.00193 0.00241 2.11929 R4 2.11877 0.00157 0.00018 0.00139 0.00157 2.12034 R5 2.11849 0.00097 0.00007 0.00017 0.00024 2.11874 R6 2.79490 0.00585 0.00226 0.01280 0.01505 2.80996 R7 2.12728 -0.00023 -0.00683 0.00282 -0.00401 2.12327 R8 2.86511 0.00291 0.00656 0.00035 0.00689 2.87200 R9 2.11776 0.00008 0.00049 0.00006 0.00055 2.11831 R10 2.80272 0.00263 0.00181 -0.00071 0.00112 2.80384 R11 2.13594 -0.00306 -0.00610 -0.00664 -0.01273 2.12321 R12 2.12462 -0.00042 -0.00135 -0.00118 -0.00253 2.12209 R13 2.11853 0.00094 0.00073 0.00105 0.00178 2.12031 R14 2.07659 -0.00084 -0.00101 -0.00038 -0.00138 2.07521 R15 2.52795 0.00260 -0.00018 -0.00248 -0.00265 2.52530 R16 2.07655 -0.00046 -0.00076 0.00013 -0.00063 2.07592 A1 2.00391 -0.00047 -0.00572 0.01079 0.00508 2.00899 A2 1.89406 -0.00006 -0.00177 -0.00284 -0.00461 1.88945 A3 1.88890 0.00044 0.00008 0.00211 0.00207 1.89097 A4 1.90469 0.00062 0.00500 -0.00602 -0.00099 1.90370 A5 1.89193 0.00026 0.00332 0.00232 0.00563 1.89756 A6 1.87642 -0.00083 -0.00074 -0.00746 -0.00815 1.86827 A7 1.91536 -0.00065 -0.00050 0.00220 0.00166 1.91702 A8 1.95863 -0.00098 0.00184 0.00015 0.00186 1.96049 A9 1.90075 0.00095 -0.00908 0.01466 0.00564 1.90639 A10 1.90573 0.00224 0.00324 0.00791 0.01116 1.91689 A11 1.88226 -0.00083 -0.00086 -0.00142 -0.00218 1.88007 A12 1.89951 -0.00074 0.00515 -0.02380 -0.01860 1.88090 A13 1.92222 -0.00145 -0.00806 -0.01556 -0.02360 1.89862 A14 1.94800 0.00078 0.00081 0.00835 0.00932 1.95731 A15 1.90508 0.00005 -0.00173 0.00510 0.00330 1.90838 A16 1.92028 0.00100 0.00076 0.00461 0.00540 1.92568 A17 1.87793 -0.00018 -0.00214 0.00257 0.00050 1.87843 A18 1.88862 -0.00022 0.01028 -0.00504 0.00513 1.89374 A19 2.00505 0.00000 -0.00653 0.00548 -0.00104 2.00400 A20 1.89916 0.00089 0.00566 -0.00128 0.00436 1.90352 A21 1.90959 -0.00071 -0.00225 -0.00352 -0.00579 1.90379 A22 1.88842 -0.00018 0.00106 0.00624 0.00721 1.89564 A23 1.89425 0.00014 0.00161 -0.00639 -0.00471 1.88954 A24 1.86210 -0.00015 0.00092 -0.00083 0.00011 1.86222 A25 2.05855 -0.00097 0.00087 -0.00654 -0.00568 2.05287 A26 2.07756 0.00130 -0.00570 0.01046 0.00482 2.08238 A27 2.14668 -0.00031 0.00495 -0.00392 0.00102 2.14770 A28 2.08395 0.00032 -0.00289 0.00757 0.00477 2.08873 A29 2.05472 -0.00031 -0.00223 -0.00339 -0.00557 2.04915 A30 2.14407 0.00001 0.00526 -0.00434 0.00097 2.14505 D1 2.80118 0.00079 0.01430 -0.01822 -0.00393 2.79725 D2 0.67901 -0.00095 0.00927 -0.02992 -0.02063 0.65838 D3 -1.42525 -0.00003 0.00779 -0.01006 -0.00228 -1.42753 D4 -1.34588 0.00122 0.01553 -0.02075 -0.00522 -1.35110 D5 2.81514 -0.00052 0.01050 -0.03245 -0.02193 2.79321 D6 0.71088 0.00040 0.00903 -0.01259 -0.00358 0.70730 D7 0.68542 0.00044 0.01376 -0.02995 -0.01618 0.66924 D8 -1.43675 -0.00130 0.00873 -0.04165 -0.03289 -1.46964 D9 2.74218 -0.00038 0.00726 -0.02179 -0.01454 2.72764 D10 0.02663 -0.00041 0.00092 -0.00040 0.00057 0.02720 D11 2.14627 0.00003 0.00202 0.01046 0.01253 2.15881 D12 -2.10856 -0.00005 0.00504 0.00680 0.01189 -2.09667 D13 -2.10375 -0.00048 0.00346 0.00035 0.00380 -2.09995 D14 0.01590 -0.00003 0.00456 0.01121 0.01576 0.03165 D15 2.04425 -0.00011 0.00758 0.00755 0.01511 2.05936 D16 2.14072 0.00003 -0.00037 0.01124 0.01093 2.15165 D17 -2.02282 0.00047 0.00073 0.02211 0.02289 -1.99993 D18 0.00553 0.00039 0.00376 0.01844 0.02225 0.02778 D19 -0.72920 0.00076 -0.00661 0.02895 0.02229 -0.70691 D20 2.44337 0.00005 -0.01939 0.03466 0.01513 2.45850 D21 -2.85688 0.00066 -0.00950 0.02054 0.01102 -2.84586 D22 0.31569 -0.00005 -0.02229 0.02625 0.00386 0.31955 D23 1.37577 0.00082 -0.01335 0.03133 0.01803 1.39380 D24 -1.73484 0.00011 -0.02613 0.03704 0.01087 -1.72397 D25 -2.85482 0.00005 -0.01090 0.02794 0.01702 -2.83779 D26 1.30288 -0.00096 -0.01458 0.02123 0.00664 1.30953 D27 -0.71138 -0.00077 -0.01708 0.02226 0.00519 -0.70619 D28 -0.71652 0.00085 -0.01497 0.02862 0.01364 -0.70288 D29 -2.84200 -0.00017 -0.01865 0.02191 0.00326 -2.83874 D30 1.42692 0.00003 -0.02115 0.02294 0.00181 1.42873 D31 1.37029 0.00110 -0.00276 0.03089 0.02816 1.39846 D32 -0.75519 0.00008 -0.00644 0.02418 0.01778 -0.73741 D33 -2.76945 0.00028 -0.00894 0.02522 0.01633 -2.75312 D34 -2.43740 0.00065 0.02671 -0.03133 -0.00471 -2.44211 D35 0.73378 -0.00018 0.02015 -0.03137 -0.01127 0.72251 D36 -0.29799 0.00004 0.01754 -0.04221 -0.02467 -0.32266 D37 2.87320 -0.00079 0.01098 -0.04224 -0.03123 2.84197 D38 1.74926 0.00026 0.02150 -0.03946 -0.01800 1.73126 D39 -1.36274 -0.00057 0.01494 -0.03950 -0.02457 -1.38730 D40 0.00243 0.00030 -0.00835 0.00494 -0.00351 -0.00108 D41 3.11138 0.00104 0.00515 -0.00104 0.00395 3.11533 D42 -3.10799 -0.00056 -0.01524 0.00493 -0.01033 -3.11832 D43 0.00096 0.00018 -0.00173 -0.00105 -0.00287 -0.00191 Item Value Threshold Converged? Maximum Force 0.007792 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.046894 0.001800 NO RMS Displacement 0.013936 0.001200 NO Predicted change in Energy=-3.313328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820045 -1.397128 0.573060 2 6 0 2.323352 -1.542269 0.735654 3 6 0 1.382541 1.093700 0.721967 4 6 0 0.306386 0.029240 0.585592 5 1 0 0.522218 -1.885447 -0.391596 6 1 0 0.318795 -1.967704 1.398987 7 1 0 -0.268883 0.220228 -0.359728 8 1 0 -0.417900 0.150789 1.433860 9 1 0 0.900942 2.055473 1.037575 10 1 0 2.571050 -2.583102 1.070874 11 6 0 2.436430 0.702725 1.690421 12 1 0 2.826822 1.480892 2.359745 13 6 0 2.885546 -0.555862 1.695863 14 1 0 3.680225 -0.902959 2.370237 15 1 0 2.820815 -1.375491 -0.257904 16 1 0 1.863935 1.266505 -0.278419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519024 0.000000 3 C 2.557890 2.798865 0.000000 4 C 1.516090 2.561310 1.519797 0.000000 5 H 1.121480 2.152335 3.294768 2.160441 0.000000 6 H 1.122036 2.153892 3.310907 2.156282 1.803977 7 H 2.161411 3.320533 2.158754 1.122961 2.249605 8 H 2.160911 3.296726 2.153476 1.122018 2.891776 9 H 3.484649 3.880484 1.120961 2.159492 4.209135 10 H 2.172642 1.121187 3.879841 3.491209 2.612136 11 C 2.875862 2.442205 1.483728 2.492252 3.833750 12 H 3.937308 3.468523 2.217698 3.406979 4.920702 13 C 2.496940 1.486964 2.434862 2.868294 3.422075 14 H 3.413895 2.218487 3.461617 3.928962 4.308830 15 H 2.166575 1.123584 3.020875 3.001184 2.358278 16 H 2.984906 3.021360 1.123553 2.168708 3.427508 6 7 8 9 10 6 H 0.000000 7 H 2.868012 0.000000 8 H 2.243201 1.801107 0.000000 9 H 4.081111 2.586324 2.350363 0.000000 10 H 2.357759 4.239163 4.066909 4.930188 0.000000 11 C 3.420600 3.428504 2.918503 2.147990 3.346435 12 H 4.371048 4.309083 3.626935 2.405679 4.271142 13 C 2.944425 3.844241 3.388327 3.345305 2.144580 14 H 3.657351 4.930488 4.333799 4.272321 2.396142 15 H 3.058775 3.478925 3.959908 4.139528 1.812831 16 H 3.957430 2.377019 3.063248 1.811537 4.140058 11 12 13 14 15 11 C 0.000000 12 H 1.098154 0.000000 13 C 1.336329 2.143024 0.000000 14 H 2.141821 2.532025 1.098532 0.000000 15 H 2.874492 3.874409 2.119714 2.805173 0.000000 16 H 2.126483 2.816562 2.874456 3.875675 2.810015 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 0.785209 1.186549 -0.166623 2 6 0 1.399948 -0.120217 0.304432 3 6 0 -1.398170 -0.056273 0.314055 4 6 0 -0.730524 1.216046 -0.181158 5 1 0 1.161474 2.010381 0.494770 6 1 0 1.159533 1.399667 -1.202686 7 1 0 -1.086683 2.075722 0.447451 8 1 0 -1.083483 1.413941 -1.227667 9 1 0 -2.465854 -0.060040 -0.027400 10 1 0 2.462610 -0.189039 -0.046386 11 6 0 -0.700276 -1.275949 -0.162160 12 1 0 -1.319335 -2.126605 -0.476953 13 6 0 0.635712 -1.305912 -0.165817 14 1 0 1.211992 -2.185768 -0.482878 15 1 0 1.408617 -0.141335 1.427785 16 1 0 -1.400271 -0.062386 1.437590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6911303 4.6642021 2.6227223 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3003588090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.001108 0.000001 -0.026649 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108790423162E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9995 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 0.001387718 -0.001448595 0.000281761 2 6 0.001576837 0.002315637 0.003224533 3 6 -0.002200677 0.000624997 0.001360211 4 6 0.000631559 0.001546560 -0.000975392 5 1 -0.000284383 -0.000963685 -0.000148343 6 1 -0.000429032 -0.000399869 0.000068980 7 1 0.000172830 0.000598922 0.000452604 8 1 -0.000256573 -0.000422898 0.000397139 9 1 0.000193999 0.000887007 -0.000465707 10 1 -0.000977416 -0.000430057 -0.001004152 11 6 -0.000145664 0.001552317 -0.001028694 12 1 -0.000345571 -0.000157121 0.000065113 13 6 0.000761231 -0.003037740 -0.000688651 14 1 -0.000532451 -0.000141718 0.000030482 15 1 0.000292870 -0.000942936 -0.001061869 16 1 0.000154724 0.000419179 -0.000508016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224533 RMS 0.001075537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002806464 RMS 0.000612350 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 DE= -3.20D-04 DEPred=-3.31D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.5000D-01 3.4097D-01 Trust test= 9.66D-01 RLast= 1.14D-01 DXMaxT set to 1.50D-01 ITU= 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00276 0.00892 0.01316 0.01636 Eigenvalues --- 0.02044 0.02295 0.02505 0.02984 0.03091 Eigenvalues --- 0.03275 0.03606 0.04019 0.05084 0.05656 Eigenvalues --- 0.06133 0.06463 0.06954 0.07797 0.09208 Eigenvalues --- 0.09612 0.10732 0.11684 0.14853 0.15585 Eigenvalues --- 0.17974 0.24529 0.25137 0.27943 0.28330 Eigenvalues --- 0.30597 0.31646 0.32339 0.32479 0.33044 Eigenvalues --- 0.33340 0.34255 0.35206 0.37390 0.38430 Eigenvalues --- 0.44065 0.61918 RFO step: Lambda=-2.75123776D-04 EMin= 2.20589111D-03 Quartic linear search produced a step of -0.01776. Iteration 1 RMS(Cart)= 0.01868107 RMS(Int)= 0.00027530 Iteration 2 RMS(Cart)= 0.00028939 RMS(Int)= 0.00006693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87054 -0.00009 -0.00028 0.00551 0.00524 2.87578 R2 2.86500 0.00255 -0.00015 0.00657 0.00643 2.87142 R3 2.11929 0.00062 -0.00004 0.00224 0.00219 2.12148 R4 2.12034 0.00045 -0.00003 0.00236 0.00233 2.12268 R5 2.11874 -0.00012 0.00000 0.00163 0.00162 2.12036 R6 2.80996 -0.00144 -0.00027 -0.01151 -0.01180 2.79815 R7 2.12327 0.00093 0.00007 0.00258 0.00265 2.12592 R8 2.87200 -0.00029 -0.00012 -0.00276 -0.00288 2.86912 R9 2.11831 0.00055 -0.00001 0.00078 0.00077 2.11908 R10 2.80384 0.00041 -0.00002 0.00079 0.00079 2.80463 R11 2.12321 0.00058 0.00023 -0.00637 -0.00614 2.11707 R12 2.12209 -0.00037 0.00004 -0.00211 -0.00207 2.12002 R13 2.12031 0.00042 -0.00003 0.00199 0.00196 2.12226 R14 2.07521 -0.00019 0.00002 -0.00045 -0.00042 2.07479 R15 2.52530 0.00281 0.00005 0.00310 0.00313 2.52843 R16 2.07592 -0.00032 0.00001 -0.00056 -0.00055 2.07537 A1 2.00899 0.00016 -0.00009 0.00276 0.00253 2.01152 A2 1.88945 -0.00013 0.00008 0.00312 0.00321 1.89266 A3 1.89097 0.00000 -0.00004 0.00626 0.00629 1.89726 A4 1.90370 0.00035 0.00002 -0.00074 -0.00068 1.90302 A5 1.89756 -0.00014 -0.00010 -0.00074 -0.00085 1.89672 A6 1.86827 -0.00028 0.00014 -0.01183 -0.01171 1.85656 A7 1.91702 -0.00090 -0.00003 -0.02358 -0.02360 1.89341 A8 1.96049 -0.00037 -0.00003 0.00714 0.00698 1.96747 A9 1.90639 0.00000 -0.00010 0.00162 0.00129 1.90768 A10 1.91689 0.00105 -0.00020 0.01210 0.01199 1.92888 A11 1.88007 -0.00036 0.00004 -0.01565 -0.01583 1.86424 A12 1.88090 0.00061 0.00033 0.01813 0.01837 1.89927 A13 1.89862 0.00090 0.00042 0.01663 0.01705 1.91567 A14 1.95731 -0.00130 -0.00017 0.00489 0.00447 1.96179 A15 1.90838 0.00020 -0.00006 -0.00767 -0.00772 1.90066 A16 1.92568 0.00049 -0.00010 0.00276 0.00252 1.92820 A17 1.87843 -0.00055 -0.00001 -0.00233 -0.00232 1.87611 A18 1.89374 0.00028 -0.00009 -0.01480 -0.01484 1.87890 A19 2.00400 0.00077 0.00002 0.00802 0.00790 2.01190 A20 1.90352 0.00050 -0.00008 0.00232 0.00225 1.90577 A21 1.90379 -0.00082 0.00010 -0.00455 -0.00436 1.89943 A22 1.89564 -0.00079 -0.00013 -0.00309 -0.00317 1.89247 A23 1.88954 0.00020 0.00008 -0.00395 -0.00385 1.88569 A24 1.86222 0.00010 0.00000 0.00078 0.00075 1.86297 A25 2.05287 -0.00051 0.00010 -0.00177 -0.00162 2.05125 A26 2.08238 0.00087 -0.00009 0.00913 0.00895 2.09133 A27 2.14770 -0.00034 -0.00002 -0.00727 -0.00725 2.14045 A28 2.08873 0.00016 -0.00008 0.00635 0.00612 2.09485 A29 2.04915 -0.00024 0.00010 -0.00373 -0.00357 2.04558 A30 2.14505 0.00008 -0.00002 -0.00247 -0.00243 2.14262 D1 2.79725 0.00032 0.00007 -0.01762 -0.01762 2.77964 D2 0.65838 -0.00012 0.00037 -0.02114 -0.02079 0.63758 D3 -1.42753 -0.00065 0.00004 -0.04947 -0.04937 -1.47690 D4 -1.35110 0.00078 0.00009 -0.01430 -0.01429 -1.36539 D5 2.79321 0.00035 0.00039 -0.01783 -0.01746 2.77574 D6 0.70730 -0.00018 0.00006 -0.04615 -0.04604 0.66126 D7 0.66924 0.00039 0.00029 -0.02328 -0.02307 0.64617 D8 -1.46964 -0.00005 0.00058 -0.02681 -0.02625 -1.49588 D9 2.72764 -0.00058 0.00026 -0.05514 -0.05482 2.67282 D10 0.02720 0.00022 -0.00001 -0.00505 -0.00514 0.02207 D11 2.15881 0.00010 -0.00022 -0.00172 -0.00198 2.15682 D12 -2.09667 0.00005 -0.00021 -0.00202 -0.00226 -2.09893 D13 -2.09995 0.00001 -0.00007 -0.01050 -0.01059 -2.11054 D14 0.03165 -0.00011 -0.00028 -0.00716 -0.00744 0.02421 D15 2.05936 -0.00017 -0.00027 -0.00746 -0.00771 2.05165 D16 2.15165 0.00023 -0.00019 0.00442 0.00417 2.15583 D17 -1.99993 0.00011 -0.00041 0.00776 0.00732 -1.99260 D18 0.02778 0.00005 -0.00040 0.00746 0.00705 0.03483 D19 -0.70691 0.00003 -0.00040 0.02579 0.02539 -0.68152 D20 2.45850 -0.00032 -0.00027 0.01935 0.01906 2.47756 D21 -2.84586 0.00070 -0.00020 0.04242 0.04227 -2.80359 D22 0.31955 0.00035 -0.00007 0.03598 0.03593 0.35548 D23 1.39380 0.00021 -0.00032 0.04421 0.04394 1.43775 D24 -1.72397 -0.00014 -0.00019 0.03776 0.03761 -1.68637 D25 -2.83779 0.00024 -0.00030 0.01400 0.01363 -2.82416 D26 1.30953 -0.00034 -0.00012 0.00779 0.00763 1.31716 D27 -0.70619 -0.00015 -0.00009 0.01059 0.01043 -0.69576 D28 -0.70288 0.00063 -0.00024 0.03230 0.03206 -0.67082 D29 -2.83874 0.00005 -0.00006 0.02609 0.02606 -2.81269 D30 1.42873 0.00024 -0.00003 0.02889 0.02885 1.45758 D31 1.39846 0.00028 -0.00050 0.01164 0.01111 1.40957 D32 -0.73741 -0.00030 -0.00032 0.00543 0.00511 -0.73229 D33 -2.75312 -0.00011 -0.00029 0.00823 0.00791 -2.74521 D34 -2.44211 -0.00020 0.00008 -0.02396 -0.02389 -2.46600 D35 0.72251 -0.00064 0.00020 -0.02827 -0.02813 0.69438 D36 -0.32266 0.00040 0.00044 0.00256 0.00298 -0.31968 D37 2.84197 -0.00004 0.00055 -0.00175 -0.00126 2.84070 D38 1.73126 0.00019 0.00032 -0.00747 -0.00714 1.72412 D39 -1.38730 -0.00026 0.00044 -0.01178 -0.01138 -1.39869 D40 -0.00108 0.00019 0.00006 -0.00067 -0.00059 -0.00167 D41 3.11533 0.00055 -0.00007 0.00614 0.00610 3.12143 D42 -3.11832 -0.00028 0.00018 -0.00531 -0.00515 -3.12347 D43 -0.00191 0.00008 0.00005 0.00149 0.00154 -0.00037 Item Value Threshold Converged? Maximum Force 0.002806 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.095776 0.001800 NO RMS Displacement 0.018636 0.001200 NO Predicted change in Energy=-1.413648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824483 -1.397841 0.569219 2 6 0 2.329074 -1.544130 0.744358 3 6 0 1.368735 1.104165 0.735498 4 6 0 0.306382 0.030546 0.580905 5 1 0 0.530402 -1.886099 -0.397964 6 1 0 0.309240 -1.973987 1.384276 7 1 0 -0.259375 0.225429 -0.368055 8 1 0 -0.427178 0.143156 1.423790 9 1 0 0.891850 2.065173 1.061856 10 1 0 2.546500 -2.587102 1.096385 11 6 0 2.439684 0.707821 1.683477 12 1 0 2.839501 1.482998 2.350335 13 6 0 2.894824 -0.550373 1.685048 14 1 0 3.697811 -0.891086 2.352323 15 1 0 2.832931 -1.426174 -0.254546 16 1 0 1.847455 1.287095 -0.260717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521797 0.000000 3 C 2.565910 2.817055 0.000000 4 C 1.519491 2.568580 1.518273 0.000000 5 H 1.122641 2.158023 3.305937 2.163769 0.000000 6 H 1.123271 2.161944 3.319407 2.159529 1.798059 7 H 2.165234 3.326991 2.154240 1.121867 2.254594 8 H 2.161393 3.302346 2.150021 1.123052 2.890264 9 H 3.498527 3.897882 1.121367 2.171127 4.227797 10 H 2.158145 1.122046 3.891378 3.483666 2.605597 11 C 2.878239 2.442430 1.484144 2.495064 3.834863 12 H 3.941053 3.464564 2.216836 3.414263 4.922997 13 C 2.499918 1.480718 2.442967 2.873436 3.422513 14 H 3.419397 2.210308 3.466950 3.935622 4.311219 15 H 2.171002 1.124986 3.086530 3.033720 2.352390 16 H 2.990677 3.042691 1.120304 2.159201 3.438405 6 7 8 9 10 6 H 0.000000 7 H 2.869045 0.000000 8 H 2.241912 1.801564 0.000000 9 H 4.093678 2.598965 2.359021 0.000000 10 H 2.337547 4.234130 4.050219 4.937886 0.000000 11 C 3.438082 3.424384 2.933459 2.150490 3.348523 12 H 4.391609 4.309774 3.650322 2.406750 4.268952 13 C 2.966882 3.842665 3.403665 3.352813 2.148516 14 H 3.686761 4.930151 4.352858 4.275300 2.404032 15 H 3.058570 3.507568 3.988473 4.205973 1.804110 16 H 3.963176 2.361650 3.052886 1.807702 4.164108 11 12 13 14 15 11 C 0.000000 12 H 1.097930 0.000000 13 C 1.337986 2.140155 0.000000 14 H 2.141668 2.524475 1.098239 0.000000 15 H 2.909383 3.904961 2.129057 2.798232 0.000000 16 H 2.113335 2.800022 2.873895 3.872501 2.886698 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 0.784293 1.189277 -0.161212 2 6 0 1.406474 -0.123023 0.293351 3 6 0 -1.409831 -0.058385 0.300367 4 6 0 -0.734908 1.216883 -0.172205 5 1 0 1.160609 2.010434 0.505429 6 1 0 1.155777 1.425156 -1.194701 7 1 0 -1.092991 2.065837 0.467824 8 1 0 -1.086014 1.429427 -1.217574 9 1 0 -2.476308 -0.073603 -0.045839 10 1 0 2.460486 -0.168190 -0.088756 11 6 0 -0.698091 -1.277862 -0.156781 12 1 0 -1.309055 -2.135854 -0.466658 13 6 0 0.639589 -1.306447 -0.158224 14 1 0 1.214860 -2.188937 -0.468715 15 1 0 1.466709 -0.136595 1.416642 16 1 0 -1.419226 -0.070336 1.420568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6692155 4.6663595 2.6057054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1813473423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000926 -0.000628 -0.001204 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108972959014E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9995 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 0.000955696 0.001614302 -0.000506399 2 6 -0.003598384 -0.002982740 -0.000897416 3 6 0.001176649 -0.001184573 0.001718380 4 6 -0.000070343 -0.000046038 0.001486892 5 1 0.000509999 -0.000157135 0.000079701 6 1 0.000706015 0.000500220 0.000153703 7 1 -0.000204110 0.000195002 -0.000091430 8 1 -0.000206743 -0.000624894 -0.000094852 9 1 -0.000571284 -0.000532181 -0.000097079 10 1 0.000698676 -0.000070123 0.000334388 11 6 -0.000372288 -0.000454442 0.000375399 12 1 -0.000234276 0.000286360 0.000100675 13 6 0.000286900 0.000987502 0.000245367 14 1 0.000057700 0.000059401 0.000258138 15 1 0.000006854 0.000768826 0.000201524 16 1 0.000858938 0.001640512 -0.003266992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598384 RMS 0.001058306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540037 RMS 0.000578500 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.83D-05 DEPred=-1.41D-04 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.59D-01 DXMaxT set to 1.50D-01 ITU= 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 0 Eigenvalues --- 0.00224 0.00265 0.00901 0.01326 0.01635 Eigenvalues --- 0.02040 0.02297 0.02759 0.02898 0.03269 Eigenvalues --- 0.03586 0.03920 0.04290 0.05076 0.05314 Eigenvalues --- 0.06059 0.06329 0.07512 0.07753 0.09214 Eigenvalues --- 0.09617 0.10874 0.11726 0.13868 0.16094 Eigenvalues --- 0.17645 0.24577 0.25038 0.28043 0.29439 Eigenvalues --- 0.30997 0.31771 0.32097 0.32337 0.32564 Eigenvalues --- 0.33394 0.34529 0.35392 0.37508 0.38257 Eigenvalues --- 0.45397 0.60503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-6.92474885D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53694 0.46306 Iteration 1 RMS(Cart)= 0.00943555 RMS(Int)= 0.00010547 Iteration 2 RMS(Cart)= 0.00009839 RMS(Int)= 0.00002857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87578 -0.00208 -0.00243 -0.00383 -0.00626 2.86952 R2 2.87142 -0.00073 -0.00298 0.00228 -0.00068 2.87074 R3 2.12148 -0.00013 -0.00102 0.00126 0.00024 2.12172 R4 2.12268 -0.00047 -0.00108 0.00135 0.00027 2.12295 R5 2.12036 0.00031 -0.00075 0.00056 -0.00019 2.12017 R6 2.79815 0.00120 0.00547 -0.00094 0.00453 2.80268 R7 2.12592 -0.00010 -0.00123 0.00306 0.00183 2.12774 R8 2.86912 0.00006 0.00133 -0.00256 -0.00121 2.86791 R9 2.11908 -0.00024 -0.00036 0.00168 0.00132 2.12040 R10 2.80463 -0.00021 -0.00036 -0.00377 -0.00416 2.80047 R11 2.11707 0.00354 0.00284 0.00246 0.00530 2.12237 R12 2.12002 0.00021 0.00096 -0.00111 -0.00016 2.11987 R13 2.12226 0.00000 -0.00091 0.00188 0.00097 2.12324 R14 2.07479 0.00018 0.00020 0.00022 0.00042 2.07520 R15 2.52843 -0.00007 -0.00145 0.00298 0.00152 2.52995 R16 2.07537 0.00018 0.00026 -0.00022 0.00004 2.07541 A1 2.01152 0.00100 -0.00117 0.00651 0.00540 2.01692 A2 1.89266 -0.00057 -0.00149 0.00171 0.00021 1.89287 A3 1.89726 -0.00063 -0.00291 -0.00263 -0.00558 1.89168 A4 1.90302 0.00009 0.00031 0.00003 0.00029 1.90332 A5 1.89672 -0.00030 0.00039 -0.00119 -0.00077 1.89595 A6 1.85656 0.00037 0.00542 -0.00538 0.00005 1.85662 A7 1.89341 0.00085 0.01093 0.00211 0.01303 1.90645 A8 1.96747 -0.00068 -0.00323 -0.00260 -0.00582 1.96166 A9 1.90768 0.00016 -0.00060 0.00492 0.00429 1.91197 A10 1.92888 -0.00019 -0.00555 0.00880 0.00321 1.93209 A11 1.86424 0.00005 0.00733 -0.00465 0.00272 1.86696 A12 1.89927 -0.00016 -0.00851 -0.00866 -0.01712 1.88215 A13 1.91567 -0.00049 -0.00790 -0.00679 -0.01470 1.90096 A14 1.96179 -0.00068 -0.00207 -0.00178 -0.00380 1.95798 A15 1.90066 0.00036 0.00358 0.00683 0.01035 1.91101 A16 1.92820 0.00031 -0.00117 0.00252 0.00131 1.92951 A17 1.87611 -0.00032 0.00108 -0.00994 -0.00884 1.86726 A18 1.87890 0.00087 0.00687 0.00917 0.01597 1.89487 A19 2.01190 -0.00003 -0.00366 0.00581 0.00224 2.01414 A20 1.90577 0.00015 -0.00104 0.00149 0.00042 1.90619 A21 1.89943 -0.00043 0.00202 -0.00671 -0.00473 1.89470 A22 1.89247 -0.00018 0.00147 -0.00235 -0.00092 1.89155 A23 1.88569 0.00056 0.00178 0.00242 0.00420 1.88989 A24 1.86297 -0.00007 -0.00035 -0.00112 -0.00146 1.86151 A25 2.05125 -0.00041 0.00075 -0.00734 -0.00662 2.04462 A26 2.09133 0.00018 -0.00414 0.00956 0.00545 2.09678 A27 2.14045 0.00023 0.00336 -0.00205 0.00127 2.14173 A28 2.09485 0.00003 -0.00283 0.00321 0.00045 2.09529 A29 2.04558 0.00016 0.00165 0.00093 0.00255 2.04813 A30 2.14262 -0.00018 0.00112 -0.00413 -0.00304 2.13958 D1 2.77964 -0.00039 0.00816 -0.00406 0.00413 2.78376 D2 0.63758 -0.00030 0.00963 -0.01504 -0.00538 0.63221 D3 -1.47690 0.00023 0.02286 -0.00576 0.01713 -1.45977 D4 -1.36539 -0.00002 0.00662 0.00182 0.00845 -1.35694 D5 2.77574 0.00007 0.00809 -0.00916 -0.00105 2.77469 D6 0.66126 0.00061 0.02132 0.00012 0.02146 0.68272 D7 0.64617 -0.00021 0.01068 -0.00502 0.00569 0.65186 D8 -1.49588 -0.00012 0.01215 -0.01599 -0.00381 -1.49970 D9 2.67282 0.00042 0.02539 -0.00671 0.01869 2.69151 D10 0.02207 0.00032 0.00238 0.00247 0.00489 0.02695 D11 2.15682 0.00017 0.00092 0.00467 0.00561 2.16243 D12 -2.09893 -0.00006 0.00105 0.00043 0.00148 -2.09745 D13 -2.11054 0.00029 0.00490 -0.00438 0.00055 -2.10999 D14 0.02421 0.00015 0.00345 -0.00217 0.00127 0.02549 D15 2.05165 -0.00009 0.00357 -0.00642 -0.00285 2.04880 D16 2.15583 -0.00004 -0.00193 0.00264 0.00075 2.15658 D17 -1.99260 -0.00018 -0.00339 0.00485 0.00147 -1.99113 D18 0.03483 -0.00042 -0.00326 0.00060 -0.00265 0.03218 D19 -0.68152 0.00031 -0.01176 0.00855 -0.00322 -0.68473 D20 2.47756 0.00010 -0.00882 0.00809 -0.00075 2.47680 D21 -2.80359 -0.00018 -0.01957 0.00129 -0.01828 -2.82187 D22 0.35548 -0.00039 -0.01664 0.00083 -0.01581 0.33967 D23 1.43775 -0.00004 -0.02035 0.00702 -0.01328 1.42447 D24 -1.68637 -0.00025 -0.01741 0.00656 -0.01081 -1.69717 D25 -2.82416 -0.00002 -0.00631 0.01992 0.01359 -2.81057 D26 1.31716 -0.00005 -0.00353 0.01573 0.01218 1.32933 D27 -0.69576 -0.00017 -0.00483 0.01700 0.01217 -0.68359 D28 -0.67082 -0.00046 -0.01484 0.01696 0.00211 -0.66871 D29 -2.81269 -0.00050 -0.01207 0.01276 0.00070 -2.81199 D30 1.45758 -0.00062 -0.01336 0.01403 0.00069 1.45827 D31 1.40957 0.00044 -0.00515 0.03183 0.02670 1.43627 D32 -0.73229 0.00041 -0.00237 0.02764 0.02528 -0.70701 D33 -2.74521 0.00028 -0.00366 0.02890 0.02528 -2.71994 D34 -2.46600 0.00037 0.01106 -0.01494 -0.00386 -2.46986 D35 0.69438 0.00021 0.01302 -0.02446 -0.01140 0.68298 D36 -0.31968 -0.00053 -0.00138 -0.02316 -0.02454 -0.34422 D37 2.84070 -0.00069 0.00059 -0.03268 -0.03208 2.80862 D38 1.72412 -0.00024 0.00331 -0.02837 -0.02508 1.69904 D39 -1.39869 -0.00040 0.00527 -0.03789 -0.03262 -1.43131 D40 -0.00167 -0.00029 0.00027 0.01150 0.01179 0.01012 D41 3.12143 -0.00006 -0.00283 0.01204 0.00925 3.13068 D42 -3.12347 -0.00044 0.00239 0.00152 0.00389 -3.11958 D43 -0.00037 -0.00022 -0.00071 0.00207 0.00135 0.00099 Item Value Threshold Converged? Maximum Force 0.003540 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.053809 0.001800 NO RMS Displacement 0.009428 0.001200 NO Predicted change in Energy=-1.067926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825984 -1.397121 0.569437 2 6 0 2.325807 -1.554337 0.747226 3 6 0 1.372828 1.105620 0.731141 4 6 0 0.310867 0.031965 0.580435 5 1 0 0.529432 -1.886171 -0.396738 6 1 0 0.310296 -1.970781 1.386163 7 1 0 -0.257268 0.226964 -0.366982 8 1 0 -0.422926 0.141100 1.424261 9 1 0 0.883273 2.056343 1.070984 10 1 0 2.549428 -2.597424 1.094673 11 6 0 2.443167 0.705441 1.674747 12 1 0 2.844361 1.484236 2.336908 13 6 0 2.891078 -0.556138 1.687278 14 1 0 3.688989 -0.893875 2.362146 15 1 0 2.838886 -1.421802 -0.246231 16 1 0 1.838114 1.315570 -0.269261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518484 0.000000 3 C 2.566886 2.825561 0.000000 4 C 1.519130 2.569855 1.517632 0.000000 5 H 1.122767 2.155396 3.306696 2.163766 0.000000 6 H 1.123416 2.154984 3.319980 2.158747 1.798310 7 H 2.165171 3.329680 2.152934 1.121784 2.255021 8 H 2.157922 3.299760 2.153009 1.123568 2.886668 9 H 3.490165 3.901632 1.122066 2.160184 4.221709 10 H 2.164915 1.121943 3.902445 3.491315 2.609708 11 C 2.873631 2.445539 1.481945 2.489536 3.830128 12 H 3.937006 3.468272 2.210711 3.407767 4.918471 13 C 2.494280 1.483115 2.445551 2.868528 3.418989 14 H 3.415239 2.214145 3.467384 3.929806 4.310324 15 H 2.172026 1.125954 3.080981 3.031121 2.360481 16 H 3.014385 3.083416 1.123109 2.168434 3.461220 6 7 8 9 10 6 H 0.000000 7 H 2.868053 0.000000 8 H 2.235868 1.800935 0.000000 9 H 4.079874 2.591372 2.345020 0.000000 10 H 2.343365 4.241597 4.055000 4.943095 0.000000 11 C 3.434324 3.419056 2.931844 2.150055 3.355099 12 H 4.388911 4.302540 3.648575 2.403276 4.276690 13 C 2.958432 3.839962 3.396754 3.352038 2.152848 14 H 3.678020 4.927206 4.342654 4.271174 2.409806 15 H 3.059389 3.509868 3.984046 4.202020 1.806626 16 H 3.984314 2.363311 3.059362 1.804639 4.204498 11 12 13 14 15 11 C 0.000000 12 H 1.098151 0.000000 13 C 1.338791 2.141805 0.000000 14 H 2.140654 2.523776 1.098260 0.000000 15 H 2.893426 3.888148 2.119093 2.793745 0.000000 16 H 2.125444 2.798767 2.905179 3.902779 2.914666 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 0.769529 1.196283 -0.157823 2 6 0 1.413310 -0.102979 0.293019 3 6 0 -1.412121 -0.076650 0.299282 4 6 0 -0.749500 1.204275 -0.173341 5 1 0 1.133597 2.023290 0.508600 6 1 0 1.140246 1.435595 -1.190955 7 1 0 -1.120803 2.050189 0.463027 8 1 0 -1.095307 1.413987 -1.221598 9 1 0 -2.471351 -0.096122 -0.070428 10 1 0 2.471550 -0.139229 -0.077887 11 6 0 -0.681250 -1.284234 -0.152080 12 1 0 -1.284089 -2.149112 -0.459502 13 6 0 0.657463 -1.295477 -0.161153 14 1 0 1.239523 -2.171283 -0.477925 15 1 0 1.458170 -0.130775 1.417736 16 1 0 -1.456115 -0.083850 1.421506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6863472 4.6508885 2.6057558 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1766998992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000066 0.001156 -0.006139 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109690727137E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 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 -0.000590999 -0.000249485 -0.000704382 2 6 0.000275037 0.000843384 -0.000301277 3 6 -0.000968209 0.000119467 0.000447331 4 6 -0.000247795 -0.001067997 0.000288953 5 1 0.000417357 -0.000096755 0.000017814 6 1 0.000193060 0.000412555 0.000121250 7 1 -0.000284280 0.000058171 -0.000242324 8 1 0.000179273 -0.000128699 -0.000169843 9 1 0.000294034 0.000165625 0.000205587 10 1 -0.000138621 0.000372077 0.000266982 11 6 0.001034966 -0.001198282 0.000723197 12 1 0.000213132 -0.000017788 0.000279995 13 6 -0.000267007 0.001305276 0.000200972 14 1 0.000018075 -0.000134870 0.000038316 15 1 -0.000702616 -0.000381566 -0.000111200 16 1 0.000574594 -0.000001113 -0.001061371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305276 RMS 0.000506874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001526735 RMS 0.000344487 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -7.18D-05 DEPred=-1.07D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 2.5227D-01 2.9916D-01 Trust test= 6.72D-01 RLast= 9.97D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00221 0.00300 0.00908 0.01350 0.01630 Eigenvalues --- 0.02049 0.02278 0.02723 0.03070 0.03282 Eigenvalues --- 0.03568 0.04077 0.04339 0.05069 0.05941 Eigenvalues --- 0.06125 0.06624 0.07509 0.07803 0.09216 Eigenvalues --- 0.09640 0.10869 0.11776 0.15264 0.16102 Eigenvalues --- 0.18453 0.24717 0.24765 0.27349 0.28309 Eigenvalues --- 0.30951 0.31831 0.32137 0.32405 0.32544 Eigenvalues --- 0.33454 0.34700 0.35489 0.37168 0.39611 Eigenvalues --- 0.45769 0.62886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.09299952D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60985 0.21854 0.17161 Iteration 1 RMS(Cart)= 0.00475791 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86952 -0.00034 0.00154 -0.00083 0.00071 2.87023 R2 2.87074 -0.00069 -0.00084 0.00063 -0.00021 2.87053 R3 2.12172 -0.00008 -0.00047 -0.00027 -0.00074 2.12098 R4 2.12295 -0.00021 -0.00051 0.00007 -0.00044 2.12251 R5 2.12017 -0.00029 -0.00020 0.00029 0.00009 2.12026 R6 2.80268 0.00018 0.00026 0.00261 0.00287 2.80555 R7 2.12774 -0.00027 -0.00117 0.00125 0.00008 2.12783 R8 2.86791 0.00086 0.00097 0.00062 0.00159 2.86950 R9 2.12040 0.00007 -0.00065 -0.00019 -0.00084 2.11956 R10 2.80047 0.00101 0.00149 0.00146 0.00295 2.80342 R11 2.12237 0.00118 -0.00101 0.00694 0.00592 2.12829 R12 2.11987 0.00036 0.00042 0.00019 0.00060 2.12047 R13 2.12324 -0.00026 -0.00072 0.00026 -0.00046 2.12278 R14 2.07520 0.00023 -0.00009 0.00033 0.00024 2.07545 R15 2.52995 -0.00153 -0.00113 -0.00152 -0.00265 2.52729 R16 2.07541 0.00008 0.00008 0.00017 0.00025 2.07566 A1 2.01692 -0.00027 -0.00254 0.00143 -0.00108 2.01583 A2 1.89287 -0.00023 -0.00063 -0.00192 -0.00255 1.89032 A3 1.89168 0.00013 0.00110 -0.00326 -0.00218 1.88951 A4 1.90332 0.00046 0.00000 0.00294 0.00295 1.90626 A5 1.89595 -0.00019 0.00044 -0.00071 -0.00028 1.89567 A6 1.85662 0.00012 0.00199 0.00154 0.00353 1.86014 A7 1.90645 -0.00021 -0.00103 -0.00020 -0.00124 1.90521 A8 1.96166 0.00075 0.00107 0.00136 0.00245 1.96411 A9 1.91197 -0.00069 -0.00189 -0.00025 -0.00214 1.90983 A10 1.93209 -0.00051 -0.00331 -0.00222 -0.00554 1.92655 A11 1.86696 0.00021 0.00166 -0.00282 -0.00114 1.86582 A12 1.88215 0.00042 0.00353 0.00397 0.00750 1.88965 A13 1.90096 0.00022 0.00281 0.00159 0.00439 1.90536 A14 1.95798 0.00037 0.00072 0.00060 0.00135 1.95934 A15 1.91101 -0.00020 -0.00271 0.00006 -0.00265 1.90836 A16 1.92951 -0.00037 -0.00094 0.00073 -0.00021 1.92930 A17 1.86726 0.00011 0.00385 -0.00135 0.00250 1.86976 A18 1.89487 -0.00014 -0.00368 -0.00175 -0.00543 1.88944 A19 2.01414 -0.00030 -0.00223 0.00035 -0.00185 2.01229 A20 1.90619 0.00013 -0.00055 0.00112 0.00056 1.90676 A21 1.89470 -0.00002 0.00259 -0.00299 -0.00040 1.89430 A22 1.89155 0.00014 0.00090 0.00046 0.00136 1.89291 A23 1.88989 0.00012 -0.00098 0.00202 0.00103 1.89092 A24 1.86151 -0.00006 0.00044 -0.00109 -0.00064 1.86087 A25 2.04462 0.00048 0.00286 -0.00037 0.00249 2.04711 A26 2.09678 -0.00043 -0.00366 0.00020 -0.00344 2.09334 A27 2.14173 -0.00005 0.00075 0.00019 0.00093 2.14265 A28 2.09529 0.00001 -0.00122 0.00178 0.00057 2.09587 A29 2.04813 -0.00012 -0.00038 -0.00272 -0.00312 2.04502 A30 2.13958 0.00010 0.00160 0.00103 0.00262 2.14220 D1 2.78376 -0.00023 0.00141 -0.00954 -0.00812 2.77565 D2 0.63221 0.00005 0.00567 -0.00748 -0.00181 0.63039 D3 -1.45977 -0.00050 0.00179 -0.01319 -0.01141 -1.47118 D4 -1.35694 0.00001 -0.00085 -0.00617 -0.00701 -1.36394 D5 2.77469 0.00029 0.00341 -0.00411 -0.00070 2.77399 D6 0.68272 -0.00026 -0.00047 -0.00982 -0.01030 0.67242 D7 0.65186 0.00009 0.00174 -0.00707 -0.00533 0.64653 D8 -1.49970 0.00038 0.00599 -0.00501 0.00098 -1.49872 D9 2.69151 -0.00017 0.00212 -0.01073 -0.00862 2.68289 D10 0.02695 -0.00005 -0.00103 0.00325 0.00223 0.02918 D11 2.16243 0.00003 -0.00185 0.00499 0.00314 2.16557 D12 -2.09745 0.00002 -0.00019 0.00266 0.00246 -2.09498 D13 -2.10999 0.00008 0.00160 0.00244 0.00405 -2.10594 D14 0.02549 0.00016 0.00078 0.00418 0.00496 0.03045 D15 2.04880 0.00015 0.00244 0.00185 0.00428 2.05308 D16 2.15658 -0.00021 -0.00101 -0.00058 -0.00159 2.15499 D17 -1.99113 -0.00013 -0.00183 0.00116 -0.00067 -1.99180 D18 0.03218 -0.00014 -0.00018 -0.00117 -0.00135 0.03083 D19 -0.68473 -0.00003 -0.00310 0.00739 0.00428 -0.68046 D20 2.47680 -0.00007 -0.00298 0.00237 -0.00060 2.47620 D21 -2.82187 0.00007 -0.00012 0.00830 0.00817 -2.81370 D22 0.33967 0.00003 0.00000 0.00329 0.00329 0.34296 D23 1.42447 -0.00015 -0.00236 0.01059 0.00822 1.43270 D24 -1.69717 -0.00018 -0.00224 0.00557 0.00334 -1.69383 D25 -2.81057 0.00015 -0.00764 -0.00155 -0.00918 -2.81976 D26 1.32933 0.00007 -0.00606 -0.00363 -0.00968 1.31965 D27 -0.68359 0.00000 -0.00654 -0.00365 -0.01018 -0.69377 D28 -0.66871 0.00009 -0.00632 0.00090 -0.00542 -0.67414 D29 -2.81199 0.00001 -0.00474 -0.00117 -0.00592 -2.81791 D30 1.45827 -0.00006 -0.00522 -0.00120 -0.00642 1.45185 D31 1.43627 0.00001 -0.01232 -0.00087 -0.01319 1.42308 D32 -0.70701 -0.00007 -0.01074 -0.00294 -0.01369 -0.72070 D33 -2.71994 -0.00013 -0.01122 -0.00297 -0.01419 -2.73412 D34 -2.46986 -0.00013 0.00560 0.00042 0.00603 -2.46383 D35 0.68298 -0.00004 0.00927 -0.00136 0.00792 0.69090 D36 -0.34422 0.00015 0.00906 0.00340 0.01247 -0.33176 D37 2.80862 0.00024 0.01273 0.00162 0.01436 2.82298 D38 1.69904 -0.00002 0.01101 0.00114 0.01216 1.71119 D39 -1.43131 0.00007 0.01468 -0.00063 0.01405 -1.41726 D40 0.01012 -0.00015 -0.00450 -0.00304 -0.00754 0.00257 D41 3.13068 -0.00011 -0.00465 0.00220 -0.00245 3.12823 D42 -3.11958 -0.00006 -0.00064 -0.00492 -0.00555 -3.12513 D43 0.00099 -0.00002 -0.00079 0.00033 -0.00046 0.00053 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.019843 0.001800 NO RMS Displacement 0.004762 0.001200 NO Predicted change in Energy=-2.713658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824956 -1.396509 0.567278 2 6 0 2.325424 -1.551023 0.745206 3 6 0 1.372126 1.105047 0.732153 4 6 0 0.308421 0.031919 0.581519 5 1 0 0.532369 -1.885600 -0.399629 6 1 0 0.312552 -1.971199 1.385031 7 1 0 -0.262768 0.228190 -0.364175 8 1 0 -0.423505 0.138557 1.426960 9 1 0 0.887254 2.060036 1.065218 10 1 0 2.549074 -2.592167 1.098565 11 6 0 2.442188 0.706673 1.679281 12 1 0 2.840424 1.484060 2.345086 13 6 0 2.892614 -0.552562 1.686217 14 1 0 3.691000 -0.894164 2.358786 15 1 0 2.835414 -1.426737 -0.250954 16 1 0 1.844776 1.305069 -0.270352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518860 0.000000 3 C 2.566001 2.821994 0.000000 4 C 1.519019 2.569202 1.518474 0.000000 5 H 1.122375 2.153517 3.306069 2.165568 0.000000 6 H 1.123185 2.153503 3.318469 2.158270 1.800183 7 H 2.165732 3.330925 2.154923 1.122103 2.258674 8 H 2.157345 3.297890 2.154333 1.123325 2.889175 9 H 3.492783 3.900062 1.121622 2.163855 4.223715 10 H 2.164358 1.121991 3.897288 3.489081 2.609774 11 C 2.876694 2.446082 1.483504 2.492656 3.832643 12 H 3.939593 3.469376 2.213843 3.410267 4.920893 13 C 2.497895 1.484632 2.443315 2.870545 3.420307 14 H 3.417025 2.213572 3.466980 3.931685 4.309147 15 H 2.170797 1.125998 3.085067 3.034202 2.353015 16 H 3.006690 3.069143 1.126243 2.169558 3.452462 6 7 8 9 10 6 H 0.000000 7 H 2.868453 0.000000 8 H 2.234862 1.800565 0.000000 9 H 4.084534 2.592561 2.353939 0.000000 10 H 2.338737 4.242696 4.049805 4.940217 0.000000 11 C 3.434083 3.423659 2.932340 2.150926 3.351269 12 H 4.387557 4.306634 3.647817 2.405136 4.272508 13 C 2.959723 3.843190 3.397279 3.351533 2.150197 14 H 3.677242 4.930159 4.343267 4.273360 2.403199 15 H 3.055768 3.514304 3.985736 4.205380 1.805940 16 H 3.977680 2.368589 3.063775 1.808472 4.190277 11 12 13 14 15 11 C 0.000000 12 H 1.098280 0.000000 13 C 1.337387 2.141182 0.000000 14 H 2.141013 2.525791 1.098390 0.000000 15 H 2.903768 3.900280 2.126049 2.797571 0.000000 16 H 2.125099 2.804259 2.894291 3.893268 2.905943 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 0.787782 1.185727 -0.158198 2 6 0 1.409819 -0.124473 0.292781 3 6 0 -1.411292 -0.054318 0.300853 4 6 0 -0.730824 1.217206 -0.174491 5 1 0 1.167183 2.004341 0.509373 6 1 0 1.162246 1.415711 -1.191846 7 1 0 -1.089966 2.070605 0.459420 8 1 0 -1.072349 1.430050 -1.223260 9 1 0 -2.473878 -0.059708 -0.058199 10 1 0 2.464788 -0.180562 -0.085053 11 6 0 -0.701913 -1.275199 -0.154137 12 1 0 -1.318305 -2.129524 -0.464637 13 6 0 0.635074 -1.307496 -0.159279 14 1 0 1.206724 -2.190695 -0.474931 15 1 0 1.463207 -0.146173 1.417303 16 1 0 -1.441522 -0.062719 1.426659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6763933 4.6564189 2.6053425 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1608212627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000226 -0.000514 0.007840 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109904045428E-01 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 0.9995 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 0.000288811 0.000139225 -0.000197085 2 6 0.000651362 0.000902282 0.000308780 3 6 0.000461297 -0.000157076 -0.000736020 4 6 0.000213124 -0.000493722 0.000367362 5 1 0.000012342 -0.000056195 -0.000019085 6 1 -0.000117317 0.000254397 -0.000004796 7 1 0.000000717 0.000111395 -0.000072129 8 1 0.000153990 0.000028581 -0.000053468 9 1 0.000054249 -0.000048115 0.000061668 10 1 -0.000142493 0.000136842 0.000108006 11 6 -0.000450254 0.000351853 -0.000104833 12 1 0.000036009 -0.000010187 0.000051993 13 6 -0.000269901 -0.001294956 -0.000622964 14 1 0.000013538 0.000049090 0.000014047 15 1 -0.000440526 0.000123670 0.000391385 16 1 -0.000464947 -0.000037085 0.000507139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294956 RMS 0.000358968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200482 RMS 0.000193658 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -2.13D-05 DEPred=-2.71D-05 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 4.2426D-01 1.6082D-01 Trust test= 7.86D-01 RLast= 5.36D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00251 0.00353 0.00909 0.01405 0.01639 Eigenvalues --- 0.02048 0.02194 0.02937 0.03126 0.03265 Eigenvalues --- 0.03690 0.04062 0.04480 0.05107 0.05936 Eigenvalues --- 0.06257 0.06625 0.07463 0.07943 0.09189 Eigenvalues --- 0.09573 0.10483 0.11409 0.15220 0.16524 Eigenvalues --- 0.18408 0.24408 0.25440 0.28029 0.30943 Eigenvalues --- 0.31305 0.32012 0.32313 0.32461 0.32682 Eigenvalues --- 0.33363 0.34918 0.36177 0.37375 0.40763 Eigenvalues --- 0.49442 0.62977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-5.95964131D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67756 0.18164 0.06999 0.07080 Iteration 1 RMS(Cart)= 0.00270891 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87023 -0.00030 0.00028 -0.00079 -0.00051 2.86972 R2 2.87053 -0.00053 -0.00029 -0.00111 -0.00141 2.86912 R3 2.12098 0.00004 0.00005 -0.00026 -0.00021 2.12077 R4 2.12251 -0.00008 -0.00006 0.00022 0.00016 2.12267 R5 2.12026 -0.00012 -0.00012 -0.00021 -0.00033 2.11993 R6 2.80555 -0.00120 -0.00073 -0.00194 -0.00267 2.80288 R7 2.12783 -0.00053 -0.00047 -0.00060 -0.00108 2.12675 R8 2.86950 -0.00031 -0.00014 0.00022 0.00008 2.86958 R9 2.11956 -0.00005 0.00003 0.00035 0.00038 2.11994 R10 2.80342 -0.00026 -0.00042 0.00110 0.00068 2.80409 R11 2.12829 -0.00065 -0.00222 0.00010 -0.00212 2.12617 R12 2.12047 0.00008 -0.00003 0.00043 0.00040 2.12087 R13 2.12278 -0.00014 -0.00013 -0.00035 -0.00048 2.12230 R14 2.07545 0.00004 -0.00011 0.00030 0.00020 2.07565 R15 2.52729 0.00029 0.00042 0.00000 0.00042 2.52771 R16 2.07566 0.00000 -0.00005 0.00008 0.00004 2.07569 A1 2.01583 -0.00002 -0.00059 -0.00099 -0.00157 2.01427 A2 1.89032 0.00004 0.00056 -0.00094 -0.00038 1.88995 A3 1.88951 0.00010 0.00104 0.00163 0.00266 1.89217 A4 1.90626 0.00003 -0.00094 0.00259 0.00165 1.90791 A5 1.89567 -0.00016 0.00026 -0.00292 -0.00266 1.89301 A6 1.86014 0.00002 -0.00032 0.00078 0.00046 1.86061 A7 1.90521 -0.00010 0.00024 -0.00233 -0.00209 1.90311 A8 1.96411 0.00022 -0.00047 0.00128 0.00082 1.96493 A9 1.90983 -0.00022 0.00000 -0.00296 -0.00295 1.90687 A10 1.92655 -0.00014 0.00048 0.00022 0.00070 1.92725 A11 1.86582 0.00017 0.00110 0.00193 0.00304 1.86886 A12 1.88965 0.00007 -0.00131 0.00190 0.00060 1.89025 A13 1.90536 0.00006 -0.00055 -0.00002 -0.00058 1.90477 A14 1.95934 -0.00010 -0.00022 -0.00028 -0.00048 1.95886 A15 1.90836 -0.00007 -0.00006 0.00054 0.00048 1.90884 A16 1.92930 -0.00004 -0.00030 -0.00204 -0.00233 1.92697 A17 1.86976 -0.00003 0.00060 -0.00200 -0.00139 1.86837 A18 1.88944 0.00018 0.00055 0.00376 0.00431 1.89375 A19 2.01229 0.00003 -0.00028 0.00060 0.00033 2.01262 A20 1.90676 0.00011 -0.00040 0.00069 0.00029 1.90704 A21 1.89430 -0.00004 0.00110 0.00000 0.00110 1.89540 A22 1.89291 -0.00016 -0.00009 0.00044 0.00035 1.89327 A23 1.89092 0.00002 -0.00065 -0.00158 -0.00223 1.88869 A24 1.86087 0.00003 0.00036 -0.00023 0.00013 1.86100 A25 2.04711 0.00007 0.00024 -0.00012 0.00012 2.04724 A26 2.09334 -0.00004 -0.00029 0.00042 0.00014 2.09348 A27 2.14265 -0.00003 0.00004 -0.00027 -0.00024 2.14241 A28 2.09587 -0.00009 -0.00068 -0.00124 -0.00192 2.09395 A29 2.04502 0.00010 0.00090 0.00134 0.00223 2.04725 A30 2.14220 -0.00001 -0.00025 -0.00008 -0.00033 2.14187 D1 2.77565 -0.00006 0.00328 0.00168 0.00496 2.78061 D2 0.63039 0.00004 0.00281 0.00220 0.00502 0.63541 D3 -1.47118 -0.00004 0.00476 0.00100 0.00576 -1.46542 D4 -1.36394 0.00000 0.00208 0.00365 0.00573 -1.35821 D5 2.77399 0.00010 0.00161 0.00417 0.00579 2.77978 D6 0.67242 0.00002 0.00356 0.00297 0.00653 0.67894 D7 0.64653 0.00009 0.00255 0.00492 0.00747 0.65400 D8 -1.49872 0.00019 0.00208 0.00544 0.00752 -1.49120 D9 2.68289 0.00012 0.00403 0.00424 0.00827 2.69116 D10 0.02918 0.00013 -0.00104 -0.00114 -0.00218 0.02700 D11 2.16557 0.00003 -0.00166 0.00041 -0.00126 2.16432 D12 -2.09498 0.00011 -0.00084 0.00050 -0.00034 -2.09533 D13 -2.10594 0.00007 -0.00063 -0.00123 -0.00186 -2.10780 D14 0.03045 -0.00003 -0.00125 0.00032 -0.00093 0.02952 D15 2.05308 0.00004 -0.00043 0.00041 -0.00002 2.05306 D16 2.15499 0.00012 0.00011 -0.00195 -0.00184 2.15316 D17 -1.99180 0.00002 -0.00051 -0.00040 -0.00091 -1.99271 D18 0.03083 0.00009 0.00031 -0.00031 0.00000 0.03083 D19 -0.68046 0.00001 -0.00272 -0.00229 -0.00502 -0.68547 D20 2.47620 0.00000 -0.00105 -0.00306 -0.00411 2.47209 D21 -2.81370 0.00008 -0.00305 -0.00034 -0.00340 -2.81709 D22 0.34296 0.00007 -0.00138 -0.00111 -0.00249 0.34047 D23 1.43270 -0.00009 -0.00389 -0.00389 -0.00779 1.42490 D24 -1.69383 -0.00010 -0.00222 -0.00466 -0.00689 -1.70072 D25 -2.81976 0.00006 0.00008 0.00436 0.00445 -2.81531 D26 1.31965 0.00002 0.00087 0.00270 0.00357 1.32321 D27 -0.69377 0.00005 0.00083 0.00357 0.00440 -0.68937 D28 -0.67414 -0.00002 -0.00082 0.00155 0.00074 -0.67340 D29 -2.81791 -0.00006 -0.00003 -0.00011 -0.00015 -2.81806 D30 1.45185 -0.00002 -0.00007 0.00076 0.00069 1.45254 D31 1.42308 0.00010 -0.00029 0.00647 0.00618 1.42926 D32 -0.72070 0.00006 0.00049 0.00480 0.00529 -0.71541 D33 -2.73412 0.00009 0.00046 0.00568 0.00613 -2.72799 D34 -2.46383 -0.00001 0.00029 0.00086 0.00115 -2.46268 D35 0.69090 0.00000 0.00104 -0.00183 -0.00079 0.69012 D36 -0.33176 -0.00003 -0.00077 -0.00083 -0.00161 -0.33336 D37 2.82298 -0.00002 -0.00002 -0.00353 -0.00354 2.81944 D38 1.71119 0.00002 0.00012 -0.00217 -0.00206 1.70913 D39 -1.41726 0.00003 0.00087 -0.00486 -0.00400 -1.42125 D40 0.00257 -0.00004 0.00081 0.00169 0.00250 0.00507 D41 3.12823 -0.00003 -0.00094 0.00251 0.00156 3.12979 D42 -3.12513 -0.00003 0.00161 -0.00116 0.00045 -3.12468 D43 0.00053 -0.00002 -0.00015 -0.00033 -0.00049 0.00004 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.012111 0.001800 NO RMS Displacement 0.002709 0.001200 NO Predicted change in Energy=-7.576943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825382 -1.397201 0.568162 2 6 0 2.325944 -1.549543 0.744873 3 6 0 1.373309 1.104016 0.730595 4 6 0 0.309651 0.030747 0.580218 5 1 0 0.532714 -1.889439 -0.396990 6 1 0 0.311820 -1.967807 1.388159 7 1 0 -0.261543 0.226163 -0.365901 8 1 0 -0.421593 0.140344 1.425534 9 1 0 0.888134 2.058062 1.066589 10 1 0 2.549274 -2.591618 1.095122 11 6 0 2.442874 0.705593 1.678823 12 1 0 2.840299 1.482862 2.345422 13 6 0 2.892412 -0.554184 1.687376 14 1 0 3.689272 -0.895664 2.361847 15 1 0 2.832067 -1.420328 -0.251988 16 1 0 1.842301 1.307588 -0.271652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518591 0.000000 3 C 2.565676 2.819413 0.000000 4 C 1.518274 2.567073 1.518515 0.000000 5 H 1.122262 2.152917 3.307388 2.166057 0.000000 6 H 1.123269 2.155332 3.315908 2.155688 1.800470 7 H 2.165454 3.328970 2.155381 1.122315 2.259996 8 H 2.157331 3.296662 2.152505 1.123072 2.890037 9 H 3.491590 3.896872 1.121825 2.163609 4.225061 10 H 2.162435 1.121816 3.895316 3.486809 2.604989 11 C 2.876037 2.443680 1.483862 2.492587 3.833001 12 H 3.938693 3.467246 2.214329 3.410097 4.921197 13 C 2.497184 1.483219 2.443917 2.870295 3.419892 14 H 3.416241 2.213781 3.467475 3.931192 4.308436 15 H 2.167941 1.125428 3.076647 3.026676 2.351194 16 H 3.009201 3.070900 1.125119 2.169106 3.457124 6 7 8 9 10 6 H 0.000000 7 H 2.866876 0.000000 8 H 2.232396 1.800617 0.000000 9 H 4.079603 2.594154 2.349865 0.000000 10 H 2.341199 4.239714 4.049549 4.937583 0.000000 11 C 3.431172 3.424123 2.930671 2.149702 3.350169 12 H 4.383683 4.307202 3.645338 2.403584 4.271924 13 C 2.957586 3.843477 3.396110 3.350572 2.149336 14 H 3.674880 4.930318 4.341567 4.271833 2.404256 15 H 3.056381 3.506328 3.979458 4.197227 1.807373 16 H 3.978135 2.367387 3.060738 1.806802 4.191860 11 12 13 14 15 11 C 0.000000 12 H 1.098384 0.000000 13 C 1.337608 2.141330 0.000000 14 H 2.141040 2.525551 1.098410 0.000000 15 H 2.898110 3.895525 2.124848 2.800394 0.000000 16 H 2.127777 2.806385 2.899433 3.898837 2.901990 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 0.784456 1.187670 -0.159149 2 6 0 1.408169 -0.120514 0.294455 3 6 0 -1.410552 -0.058403 0.301214 4 6 0 -0.733497 1.214867 -0.174463 5 1 0 1.163722 2.007971 0.506234 6 1 0 1.154787 1.417105 -1.194498 7 1 0 -1.094985 2.067908 0.458970 8 1 0 -1.077417 1.424755 -1.222775 9 1 0 -2.472050 -0.068059 -0.061580 10 1 0 2.464413 -0.171595 -0.079992 11 6 0 -0.697145 -1.277369 -0.153778 12 1 0 -1.310787 -2.133394 -0.465407 13 6 0 0.640157 -1.305342 -0.159725 14 1 0 1.214180 -2.186519 -0.476789 15 1 0 1.454811 -0.139279 1.418760 16 1 0 -1.446203 -0.064344 1.425753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6767585 4.6609059 2.6074917 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1851219128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000183 0.000278 -0.001539 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109955026608E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9995 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 -0.000078317 0.000105928 0.000074254 2 6 0.000078405 -0.000216241 -0.000002339 3 6 0.000257789 0.000007778 0.000072256 4 6 -0.000008476 0.000130817 0.000029468 5 1 -0.000071650 -0.000034147 -0.000063242 6 1 0.000131874 -0.000003025 -0.000051041 7 1 0.000071504 0.000112577 0.000026102 8 1 -0.000080212 -0.000111342 0.000047117 9 1 -0.000007337 -0.000024811 0.000017231 10 1 0.000127305 -0.000003225 0.000026149 11 6 -0.000404709 0.000405881 -0.000204566 12 1 -0.000006898 -0.000036853 -0.000036534 13 6 -0.000023743 -0.000171892 -0.000142529 14 1 -0.000022413 -0.000015514 -0.000030539 15 1 -0.000018473 -0.000023495 0.000121854 16 1 0.000055349 -0.000122436 0.000116359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405881 RMS 0.000122968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442247 RMS 0.000077221 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -5.10D-06 DEPred=-7.58D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 4.2426D-01 8.8017D-02 Trust test= 6.73D-01 RLast= 2.93D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00251 0.00405 0.00909 0.01567 0.01652 Eigenvalues --- 0.02045 0.02387 0.02968 0.03129 0.03425 Eigenvalues --- 0.03629 0.03975 0.04366 0.05118 0.06099 Eigenvalues --- 0.06252 0.06772 0.07472 0.08266 0.09074 Eigenvalues --- 0.09376 0.09964 0.11295 0.15639 0.16506 Eigenvalues --- 0.18438 0.24383 0.26308 0.29093 0.30893 Eigenvalues --- 0.31304 0.31961 0.32378 0.32434 0.32749 Eigenvalues --- 0.33649 0.35048 0.36607 0.37308 0.41667 Eigenvalues --- 0.47086 0.63730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.23478031D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70829 0.22381 0.03095 0.01473 0.02222 Iteration 1 RMS(Cart)= 0.00164128 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86972 0.00009 0.00021 0.00059 0.00081 2.87053 R2 2.86912 0.00013 0.00031 -0.00006 0.00025 2.86937 R3 2.12077 0.00009 0.00006 0.00012 0.00018 2.12095 R4 2.12267 -0.00010 -0.00008 -0.00023 -0.00031 2.12236 R5 2.11993 0.00004 0.00006 -0.00005 0.00001 2.11994 R6 2.80288 -0.00011 0.00068 -0.00147 -0.00079 2.80208 R7 2.12675 -0.00012 0.00018 -0.00100 -0.00082 2.12593 R8 2.86958 -0.00004 -0.00002 -0.00025 -0.00027 2.86931 R9 2.11994 -0.00001 -0.00012 -0.00013 -0.00025 2.11969 R10 2.80409 -0.00044 -0.00026 -0.00095 -0.00122 2.80288 R11 2.12617 -0.00010 0.00016 0.00027 0.00043 2.12659 R12 2.12087 -0.00004 -0.00011 -0.00001 -0.00012 2.12075 R13 2.12230 0.00008 0.00009 0.00004 0.00013 2.12243 R14 2.07565 -0.00005 -0.00008 -0.00003 -0.00011 2.07554 R15 2.52771 0.00026 -0.00007 0.00072 0.00065 2.52836 R16 2.07569 -0.00003 -0.00002 0.00005 0.00003 2.07573 A1 2.01427 0.00004 0.00028 0.00014 0.00042 2.01469 A2 1.88995 -0.00001 0.00020 0.00038 0.00059 1.89053 A3 1.89217 -0.00005 -0.00056 -0.00135 -0.00191 1.89025 A4 1.90791 0.00000 -0.00068 0.00076 0.00008 1.90799 A5 1.89301 0.00002 0.00084 -0.00028 0.00056 1.89357 A6 1.86061 0.00000 -0.00012 0.00035 0.00024 1.86084 A7 1.90311 0.00016 0.00074 0.00037 0.00111 1.90422 A8 1.96493 -0.00016 -0.00035 -0.00056 -0.00090 1.96402 A9 1.90687 0.00005 0.00082 -0.00118 -0.00036 1.90652 A10 1.92725 0.00002 -0.00021 -0.00049 -0.00070 1.92655 A11 1.86886 -0.00005 -0.00056 0.00066 0.00010 1.86897 A12 1.89025 -0.00001 -0.00046 0.00125 0.00079 1.89104 A13 1.90477 -0.00001 0.00004 -0.00027 -0.00023 1.90454 A14 1.95886 -0.00001 0.00009 -0.00072 -0.00063 1.95823 A15 1.90884 0.00002 -0.00017 0.00015 -0.00002 1.90882 A16 1.92697 -0.00002 0.00059 0.00034 0.00093 1.92790 A17 1.86837 0.00005 0.00061 0.00077 0.00138 1.86975 A18 1.89375 -0.00003 -0.00115 -0.00019 -0.00134 1.89241 A19 2.01262 0.00001 -0.00023 -0.00029 -0.00051 2.01211 A20 1.90704 0.00006 -0.00019 0.00107 0.00088 1.90792 A21 1.89540 -0.00006 -0.00002 -0.00113 -0.00115 1.89425 A22 1.89327 -0.00007 -0.00009 -0.00161 -0.00170 1.89156 A23 1.88869 0.00006 0.00051 0.00166 0.00217 1.89086 A24 1.86100 0.00001 0.00004 0.00036 0.00041 1.86141 A25 2.04724 -0.00001 0.00008 0.00140 0.00147 2.04871 A26 2.09348 0.00003 -0.00021 -0.00074 -0.00095 2.09253 A27 2.14241 -0.00002 0.00012 -0.00066 -0.00054 2.14187 A28 2.09395 0.00009 0.00037 0.00086 0.00123 2.09518 A29 2.04725 -0.00008 -0.00045 -0.00043 -0.00088 2.04637 A30 2.14187 -0.00002 0.00008 -0.00041 -0.00032 2.14154 D1 2.78061 -0.00005 -0.00066 -0.00155 -0.00221 2.77840 D2 0.63541 -0.00008 -0.00068 -0.00081 -0.00149 0.63392 D3 -1.46542 0.00000 -0.00044 -0.00122 -0.00166 -1.46708 D4 -1.35821 -0.00003 -0.00119 -0.00016 -0.00134 -1.35956 D5 2.77978 -0.00006 -0.00121 0.00058 -0.00063 2.77915 D6 0.67894 0.00003 -0.00097 0.00018 -0.00080 0.67815 D7 0.65400 -0.00006 -0.00151 -0.00025 -0.00176 0.65224 D8 -1.49120 -0.00009 -0.00154 0.00049 -0.00105 -1.49224 D9 2.69116 0.00000 -0.00130 0.00009 -0.00121 2.68994 D10 0.02700 0.00000 0.00042 0.00130 0.00171 0.02871 D11 2.16432 -0.00005 -0.00001 -0.00020 -0.00021 2.16411 D12 -2.09533 -0.00004 -0.00007 0.00019 0.00012 -2.09521 D13 -2.10780 -0.00002 0.00048 0.00009 0.00057 -2.10722 D14 0.02952 -0.00006 0.00005 -0.00140 -0.00135 0.02817 D15 2.05306 -0.00006 -0.00001 -0.00101 -0.00102 2.05204 D16 2.15316 -0.00003 0.00052 -0.00058 -0.00006 2.15310 D17 -1.99271 -0.00007 0.00009 -0.00208 -0.00198 -1.99469 D18 0.03083 -0.00007 0.00003 -0.00169 -0.00165 0.02918 D19 -0.68547 0.00004 0.00073 0.00132 0.00205 -0.68342 D20 2.47209 0.00005 0.00084 -0.00019 0.00066 2.47275 D21 -2.81709 -0.00006 0.00017 0.00159 0.00176 -2.81533 D22 0.34047 -0.00005 0.00029 0.00008 0.00036 0.34084 D23 1.42490 0.00000 0.00123 0.00034 0.00156 1.42647 D24 -1.70072 0.00001 0.00135 -0.00117 0.00017 -1.70055 D25 -2.81531 0.00001 -0.00148 -0.00221 -0.00369 -2.81900 D26 1.32321 -0.00001 -0.00100 -0.00215 -0.00315 1.32006 D27 -0.68937 -0.00002 -0.00127 -0.00261 -0.00388 -0.69325 D28 -0.67340 -0.00002 -0.00064 -0.00246 -0.00309 -0.67649 D29 -2.81806 -0.00005 -0.00016 -0.00240 -0.00256 -2.82062 D30 1.45254 -0.00005 -0.00043 -0.00285 -0.00328 1.44926 D31 1.42926 -0.00005 -0.00214 -0.00306 -0.00520 1.42405 D32 -0.71541 -0.00008 -0.00166 -0.00300 -0.00466 -0.72007 D33 -2.72799 -0.00008 -0.00194 -0.00346 -0.00539 -2.73338 D34 -2.46268 0.00001 -0.00007 0.00259 0.00252 -2.46017 D35 0.69012 0.00002 0.00074 0.00318 0.00392 0.69404 D36 -0.33336 -0.00002 0.00046 0.00198 0.00244 -0.33092 D37 2.81944 -0.00001 0.00127 0.00258 0.00385 2.82328 D38 1.70913 0.00001 0.00086 0.00299 0.00385 1.71298 D39 -1.42125 0.00002 0.00167 0.00358 0.00525 -1.41600 D40 0.00507 0.00001 -0.00064 -0.00245 -0.00309 0.00198 D41 3.12979 0.00000 -0.00077 -0.00085 -0.00162 3.12817 D42 -3.12468 0.00002 0.00022 -0.00183 -0.00162 -3.12630 D43 0.00004 0.00001 0.00009 -0.00024 -0.00015 -0.00011 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006702 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-2.222540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825358 -1.396654 0.567791 2 6 0 2.326303 -1.549576 0.744423 3 6 0 1.373469 1.104082 0.730265 4 6 0 0.309328 0.031314 0.581167 5 1 0 0.531801 -1.888536 -0.397383 6 1 0 0.313638 -1.968067 1.388152 7 1 0 -0.261825 0.228496 -0.364536 8 1 0 -0.421737 0.138792 1.427001 9 1 0 0.888431 2.058957 1.063649 10 1 0 2.550405 -2.591084 1.095888 11 6 0 2.441328 0.706016 1.679559 12 1 0 2.838331 1.482114 2.347677 13 6 0 2.891929 -0.553758 1.686284 14 1 0 3.688986 -0.895329 2.360505 15 1 0 2.831779 -1.421217 -0.252387 16 1 0 1.844794 1.304041 -0.271867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519019 0.000000 3 C 2.565250 2.819573 0.000000 4 C 1.518407 2.567888 1.518373 0.000000 5 H 1.122357 2.153800 3.306926 2.166306 0.000000 6 H 1.123104 2.154144 3.315743 2.156100 1.800571 7 H 2.166175 3.330125 2.153933 1.122253 2.261138 8 H 2.156637 3.296698 2.154063 1.123140 2.889234 9 H 3.491576 3.897549 1.121692 2.163211 4.224275 10 H 2.163640 1.121824 3.895268 3.487741 2.607335 11 C 2.875519 2.444464 1.483218 2.491407 3.832973 12 H 3.937939 3.467526 2.214667 3.408993 4.921049 13 C 2.496441 1.482798 2.442975 2.869393 3.419577 14 H 3.415482 2.212841 3.466546 3.930241 4.308158 15 H 2.167722 1.124995 3.077241 3.027774 2.351448 16 H 3.006332 3.067218 1.125345 2.169137 3.454310 6 7 8 9 10 6 H 0.000000 7 H 2.868442 0.000000 8 H 2.231847 1.800895 0.000000 9 H 4.080760 2.591021 2.352785 0.000000 10 H 2.340234 4.241640 4.049134 4.938226 0.000000 11 C 3.429679 3.422482 2.929619 2.149717 3.350140 12 H 4.381610 4.305651 3.644201 2.404909 4.270927 13 C 2.955797 3.842388 3.395178 3.350814 2.148466 14 H 3.672765 4.929273 4.340377 4.272323 2.402334 15 H 3.054741 3.507779 3.979867 4.197638 1.807099 16 H 3.975775 2.367114 3.062861 1.807798 4.188155 11 12 13 14 15 11 C 0.000000 12 H 1.098327 0.000000 13 C 1.337952 2.141281 0.000000 14 H 2.141178 2.525076 1.098428 0.000000 15 H 2.899998 3.897398 2.124748 2.799745 0.000000 16 H 2.126394 2.807283 2.895214 3.894567 2.898543 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 0.781492 1.189311 -0.159050 2 6 0 1.408981 -0.117620 0.294390 3 6 0 -1.410027 -0.061691 0.302193 4 6 0 -0.736650 1.212787 -0.175010 5 1 0 1.158596 2.011095 0.505892 6 1 0 1.152219 1.418105 -1.194219 7 1 0 -1.101420 2.064280 0.458516 8 1 0 -1.079427 1.422162 -1.223871 9 1 0 -2.472381 -0.072880 -0.057628 10 1 0 2.464878 -0.167703 -0.081190 11 6 0 -0.695002 -1.278189 -0.154765 12 1 0 -1.305911 -2.135557 -0.467867 13 6 0 0.642707 -1.303270 -0.159207 14 1 0 1.218702 -2.183187 -0.476253 15 1 0 1.456752 -0.135544 1.418227 16 1 0 -1.441008 -0.068740 1.427089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6790902 4.6600233 2.6083518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1929391904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000017 -0.000139 -0.001103 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109965467763E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9995 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 0.000127354 -0.000066409 0.000027488 2 6 -0.000343137 -0.000096653 -0.000131905 3 6 0.000025757 0.000115948 -0.000057525 4 6 -0.000029938 -0.000122726 -0.000096505 5 1 -0.000006416 0.000019246 0.000011596 6 1 -0.000061409 -0.000008960 -0.000013381 7 1 -0.000046020 -0.000030047 -0.000000866 8 1 0.000031445 0.000067499 0.000000962 9 1 0.000026463 0.000057876 -0.000013855 10 1 0.000007714 -0.000032293 -0.000027036 11 6 0.000197437 -0.000205964 0.000001328 12 1 -0.000037669 0.000012895 -0.000046695 13 6 0.000093039 0.000285390 0.000258880 14 1 0.000005119 0.000032420 0.000015981 15 1 0.000128600 0.000009016 -0.000093315 16 1 -0.000118338 -0.000037238 0.000164847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343137 RMS 0.000105997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326235 RMS 0.000055249 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.04D-06 DEPred=-2.22D-06 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.78D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00247 0.00428 0.00972 0.01490 0.01677 Eigenvalues --- 0.02116 0.02387 0.02939 0.03137 0.03466 Eigenvalues --- 0.03839 0.04164 0.04515 0.05397 0.06045 Eigenvalues --- 0.06565 0.06834 0.07495 0.08038 0.08722 Eigenvalues --- 0.09416 0.10586 0.11382 0.16062 0.16757 Eigenvalues --- 0.18643 0.25513 0.26645 0.29055 0.31181 Eigenvalues --- 0.31414 0.32058 0.32229 0.32535 0.32852 Eigenvalues --- 0.33697 0.35500 0.36295 0.37288 0.41630 Eigenvalues --- 0.48996 0.64662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.70878917D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57799 0.30884 0.07901 0.02678 0.00738 Iteration 1 RMS(Cart)= 0.00077771 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87053 -0.00005 -0.00026 -0.00052 -0.00078 2.86975 R2 2.86937 0.00001 0.00007 -0.00019 -0.00012 2.86925 R3 2.12095 -0.00002 -0.00003 0.00008 0.00005 2.12100 R4 2.12236 0.00002 0.00013 -0.00009 0.00004 2.12240 R5 2.11994 0.00002 0.00003 -0.00001 0.00002 2.11996 R6 2.80208 0.00033 0.00051 0.00063 0.00114 2.80322 R7 2.12593 0.00014 0.00045 -0.00012 0.00033 2.12626 R8 2.86931 0.00009 0.00006 0.00051 0.00056 2.86987 R9 2.11969 0.00003 0.00008 0.00008 0.00016 2.11985 R10 2.80288 0.00008 0.00037 -0.00049 -0.00013 2.80275 R11 2.12659 -0.00020 -0.00018 -0.00059 -0.00077 2.12582 R12 2.12075 0.00002 -0.00002 -0.00002 -0.00003 2.12072 R13 2.12243 -0.00001 0.00001 -0.00003 -0.00002 2.12240 R14 2.07554 -0.00003 0.00001 -0.00004 -0.00003 2.07551 R15 2.52836 -0.00016 -0.00024 -0.00008 -0.00032 2.52804 R16 2.07573 0.00000 -0.00003 -0.00005 -0.00008 2.07565 A1 2.01469 -0.00001 0.00000 -0.00020 -0.00020 2.01448 A2 1.89053 0.00002 -0.00012 0.00064 0.00052 1.89106 A3 1.89025 0.00003 0.00062 -0.00029 0.00033 1.89058 A4 1.90799 -0.00002 -0.00032 0.00012 -0.00020 1.90779 A5 1.89357 -0.00001 0.00008 -0.00015 -0.00007 1.89350 A6 1.86084 -0.00001 -0.00027 -0.00013 -0.00040 1.86044 A7 1.90422 -0.00003 -0.00029 0.00040 0.00011 1.90433 A8 1.96402 0.00003 0.00025 0.00021 0.00045 1.96448 A9 1.90652 0.00006 0.00053 0.00008 0.00061 1.90712 A10 1.92655 0.00001 0.00038 -0.00055 -0.00016 1.92638 A11 1.86897 -0.00002 -0.00037 -0.00013 -0.00050 1.86846 A12 1.89104 -0.00005 -0.00053 -0.00002 -0.00055 1.89049 A13 1.90454 0.00005 0.00012 0.00075 0.00087 1.90541 A14 1.95823 0.00002 0.00030 0.00001 0.00031 1.95854 A15 1.90882 -0.00005 -0.00003 -0.00094 -0.00097 1.90785 A16 1.92790 -0.00002 -0.00013 -0.00035 -0.00048 1.92742 A17 1.86975 -0.00001 -0.00044 -0.00013 -0.00058 1.86917 A18 1.89241 0.00001 0.00014 0.00063 0.00078 1.89319 A19 2.01211 0.00000 0.00023 -0.00004 0.00018 2.01229 A20 1.90792 -0.00002 -0.00043 0.00051 0.00008 1.90800 A21 1.89425 0.00005 0.00041 -0.00023 0.00018 1.89443 A22 1.89156 0.00003 0.00064 -0.00086 -0.00022 1.89134 A23 1.89086 -0.00005 -0.00073 0.00042 -0.00031 1.89055 A24 1.86141 -0.00001 -0.00015 0.00023 0.00008 1.86148 A25 2.04871 -0.00007 -0.00067 -0.00019 -0.00086 2.04785 A26 2.09253 0.00004 0.00046 0.00000 0.00046 2.09300 A27 2.14187 0.00003 0.00021 0.00019 0.00040 2.14227 A28 2.09518 -0.00006 -0.00032 -0.00032 -0.00065 2.09453 A29 2.04637 0.00007 0.00021 0.00042 0.00063 2.04700 A30 2.14154 -0.00001 0.00011 -0.00010 0.00001 2.14155 D1 2.77840 0.00002 0.00062 -0.00056 0.00006 2.77846 D2 0.63392 0.00000 0.00016 -0.00028 -0.00012 0.63380 D3 -1.46708 0.00001 0.00031 -0.00045 -0.00014 -1.46721 D4 -1.35956 0.00000 0.00010 -0.00004 0.00006 -1.35950 D5 2.77915 -0.00001 -0.00036 0.00024 -0.00012 2.77903 D6 0.67815 0.00000 -0.00021 0.00007 -0.00014 0.67801 D7 0.65224 0.00002 0.00004 -0.00001 0.00003 0.65227 D8 -1.49224 0.00000 -0.00042 0.00027 -0.00014 -1.49239 D9 2.68994 0.00001 -0.00027 0.00010 -0.00016 2.68978 D10 0.02871 -0.00001 -0.00059 0.00098 0.00039 0.02911 D11 2.16411 0.00002 0.00008 0.00021 0.00030 2.16440 D12 -2.09521 0.00002 -0.00011 0.00064 0.00053 -2.09468 D13 -2.10722 -0.00001 -0.00017 0.00018 0.00001 -2.10722 D14 0.02817 0.00001 0.00050 -0.00059 -0.00009 0.02808 D15 2.05204 0.00002 0.00031 -0.00016 0.00015 2.05219 D16 2.15310 0.00001 0.00028 0.00035 0.00063 2.15373 D17 -1.99469 0.00004 0.00095 -0.00042 0.00053 -1.99416 D18 0.02918 0.00004 0.00076 0.00001 0.00077 0.02995 D19 -0.68342 -0.00003 -0.00042 -0.00093 -0.00135 -0.68477 D20 2.47275 -0.00001 0.00021 -0.00067 -0.00045 2.47229 D21 -2.81533 -0.00002 -0.00050 -0.00119 -0.00169 -2.81702 D22 0.34084 -0.00001 0.00013 -0.00092 -0.00079 0.34004 D23 1.42647 0.00003 0.00004 -0.00071 -0.00067 1.42579 D24 -1.70055 0.00004 0.00067 -0.00045 0.00022 -1.70032 D25 -2.81900 -0.00002 0.00127 -0.00093 0.00034 -2.81866 D26 1.32006 -0.00001 0.00117 -0.00089 0.00027 1.32034 D27 -0.69325 0.00000 0.00140 -0.00093 0.00047 -0.69279 D28 -0.67649 0.00001 0.00139 -0.00083 0.00056 -0.67593 D29 -2.82062 0.00001 0.00129 -0.00080 0.00050 -2.82012 D30 1.44926 0.00003 0.00152 -0.00084 0.00069 1.44994 D31 1.42405 0.00000 0.00175 -0.00066 0.00109 1.42514 D32 -0.72007 0.00001 0.00165 -0.00063 0.00102 -0.71905 D33 -2.73338 0.00002 0.00188 -0.00067 0.00121 -2.73217 D34 -2.46017 -0.00003 -0.00137 0.00008 -0.00129 -2.46146 D35 0.69404 -0.00005 -0.00175 -0.00041 -0.00216 0.69188 D36 -0.33092 0.00003 -0.00109 0.00080 -0.00029 -0.33121 D37 2.82328 0.00002 -0.00148 0.00031 -0.00116 2.82212 D38 1.71298 0.00001 -0.00162 0.00082 -0.00080 1.71218 D39 -1.41600 0.00000 -0.00200 0.00033 -0.00167 -1.41767 D40 0.00198 0.00003 0.00119 0.00107 0.00226 0.00424 D41 3.12817 0.00002 0.00052 0.00080 0.00132 3.12949 D42 -3.12630 0.00002 0.00079 0.00055 0.00135 -3.12495 D43 -0.00011 0.00000 0.00012 0.00028 0.00041 0.00030 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.003086 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.802068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825372 -1.396973 0.567466 2 6 0 2.325876 -1.549622 0.744525 3 6 0 1.373529 1.104070 0.730549 4 6 0 0.309370 0.030932 0.581202 5 1 0 0.531681 -1.888440 -0.397910 6 1 0 0.313139 -1.968704 1.387313 7 1 0 -0.261731 0.228461 -0.364440 8 1 0 -0.421580 0.138444 1.427115 9 1 0 0.889212 2.059202 1.064526 10 1 0 2.550185 -2.591213 1.095651 11 6 0 2.442044 0.706092 1.679037 12 1 0 2.839323 1.482984 2.346045 13 6 0 2.891844 -0.553777 1.687098 14 1 0 3.688515 -0.895151 2.361809 15 1 0 2.832352 -1.421040 -0.251946 16 1 0 1.843187 1.304328 -0.271851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518606 0.000000 3 C 2.565597 2.819439 0.000000 4 C 1.518341 2.567318 1.518671 0.000000 5 H 1.122383 2.153854 3.307150 2.166119 0.000000 6 H 1.123125 2.154047 3.316279 2.156009 1.800340 7 H 2.166167 3.329729 2.154012 1.122236 2.260950 8 H 2.156708 3.296060 2.154079 1.123128 2.889235 9 H 3.492318 3.897437 1.121776 2.164185 4.224976 10 H 2.163370 1.121836 3.895245 3.487342 2.607484 11 C 2.876126 2.444393 1.483152 2.491863 3.833378 12 H 3.938717 3.467736 2.214036 3.409367 4.921483 13 C 2.496971 1.483399 2.443097 2.869506 3.420373 14 H 3.416003 2.213759 3.466562 3.930243 4.309091 15 H 2.167945 1.125169 3.077278 3.027837 2.352201 16 H 3.006232 3.067742 1.124938 2.168370 3.453941 6 7 8 9 10 6 H 0.000000 7 H 2.868214 0.000000 8 H 2.231921 1.800923 0.000000 9 H 4.081676 2.591954 2.353499 0.000000 10 H 2.340291 4.241380 4.048739 4.938235 0.000000 11 C 3.431017 3.422620 2.930193 2.149376 3.350262 12 H 4.383483 4.305472 3.644957 2.403591 4.271553 13 C 2.956621 3.842622 3.394929 3.350491 2.148880 14 H 3.673598 4.929440 4.339914 4.271679 2.403243 15 H 3.055085 3.508113 3.979863 4.197735 1.806915 16 H 3.975753 2.365744 3.061852 1.807153 4.188693 11 12 13 14 15 11 C 0.000000 12 H 1.098312 0.000000 13 C 1.337780 2.141346 0.000000 14 H 2.140992 2.525252 1.098387 0.000000 15 H 2.899263 3.896532 2.124989 2.800231 0.000000 16 H 2.126612 2.806703 2.896501 3.896037 2.899393 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 0.792723 1.182267 -0.158686 2 6 0 1.407606 -0.130287 0.294397 3 6 0 -1.410645 -0.048769 0.301755 4 6 0 -0.725069 1.219628 -0.175231 5 1 0 1.176869 2.000645 0.506470 6 1 0 1.165878 1.408326 -1.193607 7 1 0 -1.082364 2.074323 0.458212 8 1 0 -1.065708 1.431975 -1.224178 9 1 0 -2.473019 -0.051090 -0.058436 10 1 0 2.463207 -0.190161 -0.080620 11 6 0 -0.706703 -1.272076 -0.154012 12 1 0 -1.326123 -2.123723 -0.465953 13 6 0 0.630543 -1.309431 -0.159768 14 1 0 1.198109 -2.194604 -0.477245 15 1 0 1.455113 -0.149662 1.418396 16 1 0 -1.442691 -0.054023 1.426225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782528 4.6602415 2.6079583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1899635606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000018 0.000062 0.004623 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109969525913E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 0.9995 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 -0.000052764 0.000011286 0.000018855 2 6 0.000163600 0.000017201 0.000123215 3 6 -0.000180171 -0.000010967 -0.000047943 4 6 0.000028188 0.000135349 0.000023844 5 1 0.000039503 0.000013208 0.000001300 6 1 -0.000042789 -0.000008869 0.000007253 7 1 -0.000053794 -0.000034314 -0.000001951 8 1 0.000020415 0.000047908 -0.000001652 9 1 -0.000049059 -0.000041104 -0.000006931 10 1 0.000001158 -0.000022823 -0.000000563 11 6 0.000052338 -0.000018290 0.000066370 12 1 0.000009326 -0.000004349 0.000004854 13 6 -0.000046176 -0.000095146 -0.000114936 14 1 -0.000002469 -0.000025474 -0.000022714 15 1 0.000038025 0.000025138 -0.000014307 16 1 0.000074666 0.000011245 -0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180171 RMS 0.000057299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162331 RMS 0.000037103 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -4.06D-07 DEPred=-7.80D-07 R= 5.20D-01 Trust test= 5.20D-01 RLast= 6.56D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 0 1 0 0 0 0 -1 0 -1 0 -1 1 0 -1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00250 0.00420 0.00945 0.01680 0.01770 Eigenvalues --- 0.02330 0.02651 0.02989 0.03135 0.03639 Eigenvalues --- 0.03864 0.04205 0.04540 0.05629 0.06372 Eigenvalues --- 0.06703 0.07009 0.07521 0.08275 0.09406 Eigenvalues --- 0.09686 0.10643 0.11429 0.16510 0.16985 Eigenvalues --- 0.18825 0.26182 0.27973 0.30584 0.31325 Eigenvalues --- 0.31486 0.32079 0.32501 0.32565 0.32885 Eigenvalues --- 0.34528 0.35578 0.37091 0.37836 0.42439 Eigenvalues --- 0.49102 0.65535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.46599043D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40220 0.33540 0.17882 0.05757 0.02601 Iteration 1 RMS(Cart)= 0.00036148 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86975 0.00011 0.00028 0.00000 0.00028 2.87003 R2 2.86925 0.00006 0.00013 0.00001 0.00015 2.86940 R3 2.12100 -0.00002 -0.00004 0.00002 -0.00002 2.12098 R4 2.12240 0.00003 0.00006 -0.00003 0.00002 2.12242 R5 2.11996 0.00002 0.00001 0.00002 0.00003 2.11999 R6 2.80322 -0.00016 -0.00032 -0.00007 -0.00039 2.80283 R7 2.12626 0.00003 0.00011 -0.00002 0.00009 2.12635 R8 2.86987 -0.00011 -0.00031 0.00009 -0.00023 2.86964 R9 2.11985 -0.00002 -0.00004 -0.00003 -0.00007 2.11978 R10 2.80275 0.00012 0.00026 0.00004 0.00030 2.80305 R11 2.12582 0.00006 0.00037 -0.00022 0.00015 2.12597 R12 2.12072 0.00002 0.00000 0.00005 0.00005 2.12077 R13 2.12240 -0.00001 0.00003 -0.00002 0.00001 2.12241 R14 2.07551 0.00000 0.00002 -0.00005 -0.00003 2.07548 R15 2.52804 0.00005 0.00006 -0.00005 0.00001 2.52805 R16 2.07565 -0.00001 0.00003 -0.00002 0.00001 2.07566 A1 2.01448 0.00005 0.00017 0.00003 0.00020 2.01469 A2 1.89106 -0.00002 -0.00037 -0.00015 -0.00052 1.89054 A3 1.89058 0.00000 0.00014 0.00014 0.00028 1.89086 A4 1.90779 -0.00002 -0.00012 0.00007 -0.00004 1.90775 A5 1.89350 -0.00001 0.00012 -0.00013 0.00000 1.89350 A6 1.86044 0.00001 0.00005 0.00004 0.00008 1.86052 A7 1.90433 0.00002 -0.00015 0.00030 0.00015 1.90448 A8 1.96448 -0.00005 -0.00017 -0.00005 -0.00022 1.96426 A9 1.90712 0.00002 0.00003 0.00009 0.00013 1.90725 A10 1.92638 0.00001 0.00037 -0.00016 0.00021 1.92659 A11 1.86846 -0.00001 0.00005 -0.00012 -0.00007 1.86840 A12 1.89049 0.00000 -0.00012 -0.00007 -0.00019 1.89030 A13 1.90541 -0.00006 -0.00053 0.00016 -0.00037 1.90504 A14 1.95854 -0.00002 -0.00002 -0.00018 -0.00020 1.95834 A15 1.90785 0.00006 0.00061 0.00001 0.00062 1.90847 A16 1.92742 0.00006 0.00024 0.00004 0.00028 1.92770 A17 1.86917 0.00001 0.00003 0.00021 0.00025 1.86942 A18 1.89319 -0.00005 -0.00033 -0.00021 -0.00055 1.89264 A19 2.01229 -0.00003 0.00004 -0.00006 -0.00001 2.01228 A20 1.90800 -0.00001 -0.00032 0.00012 -0.00020 1.90780 A21 1.89443 0.00004 0.00011 0.00003 0.00015 1.89458 A22 1.89134 0.00004 0.00052 0.00023 0.00075 1.89208 A23 1.89055 -0.00002 -0.00022 -0.00026 -0.00048 1.89006 A24 1.86148 -0.00001 -0.00015 -0.00007 -0.00021 1.86127 A25 2.04785 0.00001 0.00005 -0.00005 0.00000 2.04785 A26 2.09300 0.00000 0.00005 0.00001 0.00006 2.09306 A27 2.14227 -0.00001 -0.00010 0.00004 -0.00006 2.14221 A28 2.09453 0.00003 0.00021 0.00001 0.00022 2.09475 A29 2.04700 -0.00005 -0.00025 0.00001 -0.00024 2.04675 A30 2.14155 0.00002 0.00004 -0.00002 0.00002 2.14157 D1 2.77846 0.00001 0.00034 -0.00008 0.00026 2.77872 D2 0.63380 0.00002 0.00009 -0.00005 0.00004 0.63384 D3 -1.46721 0.00003 0.00033 0.00000 0.00033 -1.46688 D4 -1.35950 0.00000 0.00002 -0.00008 -0.00006 -1.35956 D5 2.77903 0.00001 -0.00023 -0.00005 -0.00028 2.77874 D6 0.67801 0.00002 0.00001 0.00000 0.00001 0.67802 D7 0.65227 0.00000 -0.00004 -0.00005 -0.00009 0.65218 D8 -1.49239 0.00000 -0.00029 -0.00002 -0.00031 -1.49270 D9 2.68978 0.00002 -0.00005 0.00004 -0.00002 2.68977 D10 0.02911 -0.00001 -0.00056 0.00026 -0.00030 0.02881 D11 2.16440 0.00002 -0.00010 0.00061 0.00051 2.16491 D12 -2.09468 0.00001 -0.00039 0.00061 0.00023 -2.09445 D13 -2.10722 0.00001 -0.00010 0.00038 0.00027 -2.10694 D14 0.02808 0.00003 0.00036 0.00073 0.00109 0.02916 D15 2.05219 0.00003 0.00007 0.00073 0.00080 2.05299 D16 2.15373 0.00001 -0.00017 0.00037 0.00020 2.15393 D17 -1.99416 0.00003 0.00030 0.00072 0.00101 -1.99315 D18 0.02995 0.00003 0.00001 0.00072 0.00073 0.03067 D19 -0.68477 0.00002 0.00058 -0.00001 0.00056 -0.68421 D20 2.47229 0.00001 0.00046 0.00001 0.00047 2.47276 D21 -2.81702 0.00002 0.00062 -0.00024 0.00038 -2.81664 D22 0.34004 0.00001 0.00050 -0.00022 0.00028 0.34033 D23 1.42579 0.00002 0.00043 0.00003 0.00046 1.42625 D24 -1.70032 0.00001 0.00031 0.00005 0.00036 -1.69996 D25 -2.81866 0.00000 0.00063 -0.00039 0.00024 -2.81842 D26 1.32034 0.00000 0.00062 -0.00068 -0.00006 1.32027 D27 -0.69279 0.00001 0.00064 -0.00058 0.00005 -0.69273 D28 -0.67593 0.00002 0.00056 -0.00036 0.00020 -0.67573 D29 -2.82012 0.00002 0.00054 -0.00064 -0.00010 -2.82022 D30 1.44994 0.00003 0.00056 -0.00055 0.00001 1.44995 D31 1.42514 -0.00002 0.00054 -0.00074 -0.00020 1.42494 D32 -0.71905 -0.00001 0.00053 -0.00103 -0.00050 -0.71955 D33 -2.73217 0.00000 0.00055 -0.00093 -0.00039 -2.73256 D34 -2.46146 0.00003 -0.00014 0.00029 0.00015 -2.46130 D35 0.69188 0.00003 0.00012 0.00033 0.00045 0.69233 D36 -0.33121 -0.00002 -0.00066 0.00039 -0.00027 -0.33148 D37 2.82212 -0.00002 -0.00039 0.00043 0.00004 2.82216 D38 1.71218 0.00000 -0.00068 0.00055 -0.00013 1.71205 D39 -1.41767 0.00000 -0.00041 0.00059 0.00017 -1.41750 D40 0.00424 0.00000 -0.00055 -0.00015 -0.00070 0.00354 D41 3.12949 0.00001 -0.00043 -0.00017 -0.00060 3.12889 D42 -3.12495 0.00000 -0.00027 -0.00011 -0.00038 -3.12533 D43 0.00030 0.00001 -0.00015 -0.00013 -0.00028 0.00002 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.067794D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5183 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1231 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1218 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4834 -DE/DX = -0.0002 ! ! R7 R(2,15) 1.1252 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5187 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.1218 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4832 -DE/DX = 0.0001 ! ! R11 R(3,16) 1.1249 -DE/DX = 0.0001 ! ! R12 R(4,7) 1.1222 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1231 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3378 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.4214 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.3497 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.3224 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.3083 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.4897 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.5954 -DE/DX = 0.0 ! ! A7 A(1,2,10) 109.1103 -DE/DX = 0.0 ! ! A8 A(1,2,13) 112.5563 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.2702 -DE/DX = 0.0 ! ! A10 A(10,2,13) 110.3735 -DE/DX = 0.0 ! ! A11 A(10,2,15) 107.0551 -DE/DX = 0.0 ! ! A12 A(13,2,15) 108.3171 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1721 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 112.216 -DE/DX = 0.0 ! ! A15 A(4,3,16) 109.3119 -DE/DX = 0.0001 ! ! A16 A(9,3,11) 110.4333 -DE/DX = 0.0001 ! ! A17 A(9,3,16) 107.0957 -DE/DX = 0.0 ! ! A18 A(11,3,16) 108.4717 -DE/DX = 0.0 ! ! A19 A(1,4,3) 115.296 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.3206 -DE/DX = 0.0 ! ! A21 A(1,4,8) 108.5429 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.3657 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.3203 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.6551 -DE/DX = 0.0 ! ! A25 A(3,11,12) 117.3332 -DE/DX = 0.0 ! ! A26 A(3,11,13) 119.9199 -DE/DX = 0.0 ! ! A27 A(12,11,13) 122.7433 -DE/DX = 0.0 ! ! A28 A(2,13,11) 120.0078 -DE/DX = 0.0 ! ! A29 A(2,13,14) 117.2842 -DE/DX = 0.0 ! ! A30 A(11,13,14) 122.7018 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 159.194 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 36.3142 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -84.0652 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -77.8935 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 159.2266 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 38.8473 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 37.3723 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -85.5075 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 154.1131 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 1.6677 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.0111 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.0161 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.7347 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 1.6087 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.5815 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.3995 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -114.2571 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 1.7158 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -39.2347 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 141.652 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) -161.4035 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) 19.4831 -DE/DX = 0.0 ! ! D23 D(15,2,13,11) 81.692 -DE/DX = 0.0 ! ! D24 D(15,2,13,14) -97.4214 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -161.4974 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 75.6496 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -39.6937 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -38.728 -DE/DX = 0.0 ! ! D29 D(11,3,4,7) -161.581 -DE/DX = 0.0 ! ! D30 D(11,3,4,8) 83.0756 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 81.6544 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -41.1986 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -156.5419 -DE/DX = 0.0 ! ! D34 D(4,3,11,12) -141.031 -DE/DX = 0.0 ! ! D35 D(4,3,11,13) 39.6417 -DE/DX = 0.0 ! ! D36 D(9,3,11,12) -18.977 -DE/DX = 0.0 ! ! D37 D(9,3,11,13) 161.6957 -DE/DX = 0.0 ! ! D38 D(16,3,11,12) 98.1008 -DE/DX = 0.0 ! ! D39 D(16,3,11,13) -81.2265 -DE/DX = 0.0 ! ! D40 D(3,11,13,2) 0.2431 -DE/DX = 0.0 ! ! D41 D(3,11,13,14) 179.3066 -DE/DX = 0.0 ! ! D42 D(12,11,13,2) -179.0465 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) 0.0171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825372 -1.396973 0.567466 2 6 0 2.325876 -1.549622 0.744525 3 6 0 1.373529 1.104070 0.730549 4 6 0 0.309370 0.030932 0.581202 5 1 0 0.531681 -1.888440 -0.397910 6 1 0 0.313139 -1.968704 1.387313 7 1 0 -0.261731 0.228461 -0.364440 8 1 0 -0.421580 0.138444 1.427115 9 1 0 0.889212 2.059202 1.064526 10 1 0 2.550185 -2.591213 1.095651 11 6 0 2.442044 0.706092 1.679037 12 1 0 2.839323 1.482984 2.346045 13 6 0 2.891844 -0.553777 1.687098 14 1 0 3.688515 -0.895151 2.361809 15 1 0 2.832352 -1.421040 -0.251946 16 1 0 1.843187 1.304328 -0.271851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518606 0.000000 3 C 2.565597 2.819439 0.000000 4 C 1.518341 2.567318 1.518671 0.000000 5 H 1.122383 2.153854 3.307150 2.166119 0.000000 6 H 1.123125 2.154047 3.316279 2.156009 1.800340 7 H 2.166167 3.329729 2.154012 1.122236 2.260950 8 H 2.156708 3.296060 2.154079 1.123128 2.889235 9 H 3.492318 3.897437 1.121776 2.164185 4.224976 10 H 2.163370 1.121836 3.895245 3.487342 2.607484 11 C 2.876126 2.444393 1.483152 2.491863 3.833378 12 H 3.938717 3.467736 2.214036 3.409367 4.921483 13 C 2.496971 1.483399 2.443097 2.869506 3.420373 14 H 3.416003 2.213759 3.466562 3.930243 4.309091 15 H 2.167945 1.125169 3.077278 3.027837 2.352201 16 H 3.006232 3.067742 1.124938 2.168370 3.453941 6 7 8 9 10 6 H 0.000000 7 H 2.868214 0.000000 8 H 2.231921 1.800923 0.000000 9 H 4.081676 2.591954 2.353499 0.000000 10 H 2.340291 4.241380 4.048739 4.938235 0.000000 11 C 3.431017 3.422620 2.930193 2.149376 3.350262 12 H 4.383483 4.305472 3.644957 2.403591 4.271553 13 C 2.956621 3.842622 3.394929 3.350491 2.148880 14 H 3.673598 4.929440 4.339914 4.271679 2.403243 15 H 3.055085 3.508113 3.979863 4.197735 1.806915 16 H 3.975753 2.365744 3.061852 1.807153 4.188693 11 12 13 14 15 11 C 0.000000 12 H 1.098312 0.000000 13 C 1.337780 2.141346 0.000000 14 H 2.140992 2.525252 1.098387 0.000000 15 H 2.899263 3.896532 2.124989 2.800231 0.000000 16 H 2.126612 2.806703 2.896501 3.896037 2.899393 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 0.792723 1.182267 -0.158686 2 6 0 1.407606 -0.130287 0.294397 3 6 0 -1.410645 -0.048769 0.301755 4 6 0 -0.725069 1.219628 -0.175231 5 1 0 1.176869 2.000645 0.506470 6 1 0 1.165878 1.408326 -1.193607 7 1 0 -1.082364 2.074323 0.458212 8 1 0 -1.065708 1.431975 -1.224178 9 1 0 -2.473019 -0.051090 -0.058436 10 1 0 2.463207 -0.190161 -0.080620 11 6 0 -0.706703 -1.272076 -0.154012 12 1 0 -1.326123 -2.123723 -0.465953 13 6 0 0.630543 -1.309431 -0.159768 14 1 0 1.198109 -2.194604 -0.477245 15 1 0 1.455113 -0.149662 1.418396 16 1 0 -1.442691 -0.054023 1.426225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782528 4.6602415 2.6079583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42114 -1.15815 -1.15419 -0.88322 -0.83654 Alpha occ. eigenvalues -- -0.64857 -0.62432 -0.60061 -0.53229 -0.50165 Alpha occ. eigenvalues -- -0.50146 -0.47879 -0.47296 -0.42287 -0.42030 Alpha occ. eigenvalues -- -0.39666 -0.35150 Alpha virt. eigenvalues -- 0.04864 0.13673 0.14324 0.14436 0.15821 Alpha virt. eigenvalues -- 0.15986 0.16472 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18070 0.18461 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149845 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924707 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922432 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.924540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917506 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917611 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167249 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876078 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.167015 0.000000 0.000000 0.000000 14 H 0.000000 0.876173 0.000000 0.000000 15 H 0.000000 0.000000 0.913263 0.000000 16 H 0.000000 0.000000 0.000000 0.913107 Mulliken charges: 1 1 C -0.149785 2 C -0.129161 3 C -0.129307 4 C -0.149845 5 H 0.075293 6 H 0.077568 7 H 0.075460 8 H 0.077780 9 H 0.082494 10 H 0.082389 11 C -0.167249 12 H 0.123922 13 C -0.167015 14 H 0.123827 15 H 0.086737 16 H 0.086893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003075 2 C 0.039965 3 C 0.040080 4 C 0.003395 11 C -0.043327 13 C -0.043188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0088 Y= 0.2123 Z= 0.1184 Tot= 0.2433 N-N= 1.451899635606D+02 E-N=-2.459501962379D+02 KE=-2.164127180133D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C6H10|YC8512|28-Jan-2016| 0||# opt=(calcfc,noeigen) freq am1 geom=connectivity||Title Card Requi red||0,1|C,0.8253718461,-1.3969730352,0.5674661349|C,2.3258755825,-1.5 496222369,0.7445247126|C,1.3735293955,1.1040695889,0.7305485219|C,0.30 93702184,0.0309322096,0.5812018904|H,0.5316814933,-1.8884400294,-0.397 9096171|H,0.3131387428,-1.968704438,1.3873132198|H,-0.2617312356,0.228 4610899,-0.3644401111|H,-0.4215802405,0.1384437584,1.427114663|H,0.889 2121103,2.05920181,1.0645257209|H,2.5501854758,-2.5912131694,1.0956511 395|C,2.4420440588,0.7060921787,1.6790367908|H,2.8393229342,1.48298365 3,2.3460445073|C,2.8918439852,-0.5537773072,1.6870981961|H,3.688514613 6,-0.8951507524,2.3618091529|H,2.8323516817,-1.4210402783,-0.251946332 3|H,1.8431867979,1.3043283882,-0.2718505394||Version=EM64W-G09RevD.01| State=1-A|HF=-0.010997|RMSD=2.419e-009|RMSF=5.730e-005|Dipole=-0.05021 46,-0.0194184,-0.079126|PG=C01 [X(C6H10)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 12:35:36 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8253718461,-1.3969730352,0.5674661349 C,0,2.3258755825,-1.5496222369,0.7445247126 C,0,1.3735293955,1.1040695889,0.7305485219 C,0,0.3093702184,0.0309322096,0.5812018904 H,0,0.5316814933,-1.8884400294,-0.3979096171 H,0,0.3131387428,-1.968704438,1.3873132198 H,0,-0.2617312356,0.2284610899,-0.3644401111 H,0,-0.4215802405,0.1384437584,1.427114663 H,0,0.8892121103,2.05920181,1.0645257209 H,0,2.5501854758,-2.5912131694,1.0956511395 C,0,2.4420440588,0.7060921787,1.6790367908 H,0,2.8393229342,1.482983653,2.3460445073 C,0,2.8918439852,-0.5537773072,1.6870981961 H,0,3.6885146136,-0.8951507524,2.3618091529 H,0,2.8323516817,-1.4210402783,-0.2519463323 H,0,1.8431867979,1.3043283882,-0.2718505394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5186 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5183 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1231 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1218 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4834 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1252 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5187 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1218 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4832 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1249 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1222 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1231 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3378 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.4214 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.3497 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.3224 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.3083 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.4897 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5954 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.1103 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 112.5563 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.2702 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 110.3735 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 107.0551 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 108.3171 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1721 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.216 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 109.3119 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 110.4333 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 107.0957 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 108.4717 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 115.296 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.3206 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 108.5429 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.3657 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.3203 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.6551 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 117.3332 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 119.9199 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 122.7433 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 120.0078 calculate D2E/DX2 analytically ! ! A29 A(2,13,14) 117.2842 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 122.7018 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 159.194 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 36.3142 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -84.0652 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -77.8935 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 159.2266 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 38.8473 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 37.3723 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -85.5075 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 154.1131 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 1.6677 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.0111 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.0161 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.7347 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 1.6087 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.5815 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 123.3995 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -114.2571 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 1.7158 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -39.2347 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 141.652 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) -161.4035 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) 19.4831 calculate D2E/DX2 analytically ! ! D23 D(15,2,13,11) 81.692 calculate D2E/DX2 analytically ! ! D24 D(15,2,13,14) -97.4214 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -161.4974 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 75.6496 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -39.6937 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -38.728 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,7) -161.581 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,8) 83.0756 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 81.6544 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -41.1986 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -156.5419 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,12) -141.031 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,13) 39.6417 calculate D2E/DX2 analytically ! ! D36 D(9,3,11,12) -18.977 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,13) 161.6957 calculate D2E/DX2 analytically ! ! D38 D(16,3,11,12) 98.1008 calculate D2E/DX2 analytically ! ! D39 D(16,3,11,13) -81.2265 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,2) 0.2431 calculate D2E/DX2 analytically ! ! D41 D(3,11,13,14) 179.3066 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,2) -179.0465 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) 0.0171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825372 -1.396973 0.567466 2 6 0 2.325876 -1.549622 0.744525 3 6 0 1.373529 1.104070 0.730549 4 6 0 0.309370 0.030932 0.581202 5 1 0 0.531681 -1.888440 -0.397910 6 1 0 0.313139 -1.968704 1.387313 7 1 0 -0.261731 0.228461 -0.364440 8 1 0 -0.421580 0.138444 1.427115 9 1 0 0.889212 2.059202 1.064526 10 1 0 2.550185 -2.591213 1.095651 11 6 0 2.442044 0.706092 1.679037 12 1 0 2.839323 1.482984 2.346045 13 6 0 2.891844 -0.553777 1.687098 14 1 0 3.688515 -0.895151 2.361809 15 1 0 2.832352 -1.421040 -0.251946 16 1 0 1.843187 1.304328 -0.271851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518606 0.000000 3 C 2.565597 2.819439 0.000000 4 C 1.518341 2.567318 1.518671 0.000000 5 H 1.122383 2.153854 3.307150 2.166119 0.000000 6 H 1.123125 2.154047 3.316279 2.156009 1.800340 7 H 2.166167 3.329729 2.154012 1.122236 2.260950 8 H 2.156708 3.296060 2.154079 1.123128 2.889235 9 H 3.492318 3.897437 1.121776 2.164185 4.224976 10 H 2.163370 1.121836 3.895245 3.487342 2.607484 11 C 2.876126 2.444393 1.483152 2.491863 3.833378 12 H 3.938717 3.467736 2.214036 3.409367 4.921483 13 C 2.496971 1.483399 2.443097 2.869506 3.420373 14 H 3.416003 2.213759 3.466562 3.930243 4.309091 15 H 2.167945 1.125169 3.077278 3.027837 2.352201 16 H 3.006232 3.067742 1.124938 2.168370 3.453941 6 7 8 9 10 6 H 0.000000 7 H 2.868214 0.000000 8 H 2.231921 1.800923 0.000000 9 H 4.081676 2.591954 2.353499 0.000000 10 H 2.340291 4.241380 4.048739 4.938235 0.000000 11 C 3.431017 3.422620 2.930193 2.149376 3.350262 12 H 4.383483 4.305472 3.644957 2.403591 4.271553 13 C 2.956621 3.842622 3.394929 3.350491 2.148880 14 H 3.673598 4.929440 4.339914 4.271679 2.403243 15 H 3.055085 3.508113 3.979863 4.197735 1.806915 16 H 3.975753 2.365744 3.061852 1.807153 4.188693 11 12 13 14 15 11 C 0.000000 12 H 1.098312 0.000000 13 C 1.337780 2.141346 0.000000 14 H 2.140992 2.525252 1.098387 0.000000 15 H 2.899263 3.896532 2.124989 2.800231 0.000000 16 H 2.126612 2.806703 2.896501 3.896037 2.899393 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 0.792723 1.182267 -0.158686 2 6 0 1.407606 -0.130287 0.294397 3 6 0 -1.410645 -0.048769 0.301755 4 6 0 -0.725069 1.219628 -0.175231 5 1 0 1.176869 2.000645 0.506470 6 1 0 1.165878 1.408326 -1.193607 7 1 0 -1.082364 2.074323 0.458212 8 1 0 -1.065708 1.431975 -1.224178 9 1 0 -2.473019 -0.051090 -0.058436 10 1 0 2.463207 -0.190161 -0.080620 11 6 0 -0.706703 -1.272076 -0.154012 12 1 0 -1.326123 -2.123723 -0.465953 13 6 0 0.630543 -1.309431 -0.159768 14 1 0 1.198109 -2.194604 -0.477245 15 1 0 1.455113 -0.149662 1.418396 16 1 0 -1.442691 -0.054023 1.426225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782528 4.6602415 2.6079583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1899635606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\TS AM1 optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109969525913E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.78D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=5.79D-07 Max=2.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42114 -1.15815 -1.15419 -0.88322 -0.83654 Alpha occ. eigenvalues -- -0.64857 -0.62432 -0.60061 -0.53229 -0.50165 Alpha occ. eigenvalues -- -0.50146 -0.47879 -0.47296 -0.42287 -0.42030 Alpha occ. eigenvalues -- -0.39666 -0.35150 Alpha virt. eigenvalues -- 0.04864 0.13673 0.14324 0.14436 0.15821 Alpha virt. eigenvalues -- 0.15986 0.16472 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18070 0.18461 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149845 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924707 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922432 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.924540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917506 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917611 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167249 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876078 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.167015 0.000000 0.000000 0.000000 14 H 0.000000 0.876173 0.000000 0.000000 15 H 0.000000 0.000000 0.913263 0.000000 16 H 0.000000 0.000000 0.000000 0.913107 Mulliken charges: 1 1 C -0.149785 2 C -0.129161 3 C -0.129307 4 C -0.149845 5 H 0.075293 6 H 0.077568 7 H 0.075460 8 H 0.077780 9 H 0.082494 10 H 0.082389 11 C -0.167249 12 H 0.123922 13 C -0.167015 14 H 0.123827 15 H 0.086737 16 H 0.086893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003075 2 C 0.039965 3 C 0.040080 4 C 0.003395 11 C -0.043327 13 C -0.043188 APT charges: 1 1 C -0.023093 2 C -0.015456 3 C -0.015241 4 C -0.023213 5 H 0.010792 6 H 0.014250 7 H 0.011142 8 H 0.014353 9 H 0.024770 10 H 0.024631 11 C -0.129212 12 H 0.097157 13 C -0.128227 14 H 0.096944 15 H 0.020084 16 H 0.020321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001949 2 C 0.029259 3 C 0.029850 4 C 0.002282 11 C -0.032055 13 C -0.031283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0088 Y= 0.2123 Z= 0.1184 Tot= 0.2433 N-N= 1.451899635606D+02 E-N=-2.459501962393D+02 KE=-2.164127180104D+01 Exact polarizability: 63.508 -0.542 44.314 0.011 3.810 36.649 Approx polarizability: 43.787 -0.458 27.382 -0.012 2.671 24.154 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 --- -53.8144 -8.9700 -3.3770 -0.0506 0.0063 0.0200 Low frequencies --- 6.2342 152.2148 380.6709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7997739 0.3978926 2.1357354 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 -- -53.8089 152.2148 380.6708 Red. masses -- 1.5939 1.7327 1.9376 Frc consts -- 0.0027 0.0237 0.1654 IR Inten -- 0.0565 0.0168 0.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.14 0.00 0.02 0.05 0.05 0.02 0.00 2 6 0.02 -0.02 -0.06 0.08 0.00 -0.13 -0.03 0.00 0.03 3 6 0.01 0.02 0.05 -0.08 0.00 -0.13 -0.04 0.00 -0.03 4 6 0.00 -0.04 -0.13 0.00 0.02 0.06 0.05 -0.02 0.00 5 1 -0.18 -0.09 0.41 -0.01 -0.05 0.14 0.05 0.02 -0.01 6 1 0.16 0.33 0.26 -0.03 0.16 0.07 0.06 -0.01 0.00 7 1 -0.16 0.09 -0.40 0.03 -0.05 0.19 0.05 -0.03 0.01 8 1 0.16 -0.33 -0.24 0.02 0.20 0.09 0.06 0.00 0.00 9 1 -0.02 0.00 0.15 0.01 -0.01 -0.42 0.05 -0.03 -0.31 10 1 -0.02 0.00 -0.20 -0.01 0.00 -0.40 0.06 0.02 0.31 11 6 -0.02 0.00 0.05 0.00 -0.02 0.07 0.00 -0.06 0.18 12 1 -0.04 -0.01 0.09 0.03 -0.10 0.22 0.00 -0.16 0.45 13 6 -0.02 0.00 -0.04 0.00 -0.02 0.08 0.00 0.06 -0.18 14 1 -0.04 0.00 -0.07 -0.03 -0.10 0.23 0.01 0.16 -0.45 15 1 0.17 -0.11 -0.07 0.38 -0.02 -0.14 -0.34 -0.08 0.04 16 1 0.13 0.11 0.05 -0.40 -0.01 -0.14 -0.34 0.10 -0.04 4 5 6 A A A Frequencies -- 485.3329 549.6140 727.7649 Red. masses -- 2.6416 4.5158 1.6301 Frc consts -- 0.3666 0.8037 0.5087 IR Inten -- 2.8744 0.0085 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.01 0.20 0.19 -0.06 -0.02 -0.04 0.05 2 6 0.18 -0.01 0.07 -0.04 0.14 -0.03 0.05 0.01 0.09 3 6 -0.18 0.00 0.07 -0.04 -0.14 0.03 0.04 -0.01 -0.09 4 6 -0.01 -0.13 0.00 0.19 -0.20 0.06 -0.01 0.03 -0.06 5 1 0.00 0.02 -0.18 0.14 0.22 -0.05 0.00 0.10 -0.13 6 1 -0.08 -0.29 -0.08 0.17 0.28 -0.05 -0.01 -0.29 -0.01 7 1 0.01 0.01 -0.19 0.11 -0.21 0.04 0.01 -0.10 0.16 8 1 0.06 -0.31 -0.07 0.17 -0.29 0.04 -0.02 0.31 0.01 9 1 -0.13 -0.02 -0.10 -0.04 0.14 0.03 -0.06 0.00 0.26 10 1 0.12 -0.02 -0.10 -0.06 -0.13 -0.04 -0.06 0.00 -0.25 11 6 0.00 0.14 -0.02 -0.17 -0.14 -0.09 -0.06 -0.10 0.01 12 1 0.10 0.17 -0.30 -0.06 -0.17 -0.19 -0.01 -0.21 0.21 13 6 0.01 0.14 -0.01 -0.17 0.14 0.09 -0.06 0.10 0.00 14 1 -0.09 0.18 -0.29 -0.05 0.17 0.20 0.00 0.21 -0.23 15 1 0.37 -0.02 0.05 -0.03 0.26 -0.03 0.42 -0.08 0.05 16 1 -0.37 0.00 0.05 -0.04 -0.26 0.03 0.43 0.06 -0.06 7 8 9 A A A Frequencies -- 769.2177 787.1163 957.6835 Red. masses -- 1.3229 1.1953 1.3545 Frc consts -- 0.4612 0.4363 0.7320 IR Inten -- 13.2024 27.9458 0.3345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.05 0.00 0.00 -0.05 0.01 0.03 0.05 2 6 -0.07 0.01 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.01 3 6 0.07 0.00 0.02 0.02 -0.01 0.01 -0.02 -0.01 0.00 4 6 0.02 0.05 0.04 0.00 0.00 -0.05 0.01 -0.03 -0.05 5 1 0.20 0.18 -0.27 -0.14 -0.11 0.19 0.04 0.16 -0.14 6 1 -0.17 -0.28 -0.10 0.16 0.24 0.07 0.00 -0.20 -0.02 7 1 -0.19 0.18 -0.27 0.13 -0.11 0.19 0.02 -0.16 0.14 8 1 0.16 -0.27 -0.09 -0.15 0.24 0.06 0.02 0.20 0.01 9 1 0.16 0.02 -0.27 0.04 -0.06 -0.07 -0.04 -0.10 0.06 10 1 -0.17 0.04 -0.29 -0.04 -0.06 -0.06 -0.03 0.10 -0.05 11 6 0.00 -0.06 0.01 0.00 -0.03 0.07 0.01 -0.02 0.10 12 1 -0.06 0.08 -0.24 0.00 0.19 -0.52 0.02 0.20 -0.54 13 6 -0.01 -0.06 0.01 0.00 -0.03 0.07 0.01 0.02 -0.10 14 1 0.06 0.08 -0.25 0.01 0.18 -0.51 0.01 -0.21 0.53 15 1 0.24 -0.03 -0.01 0.06 0.15 0.00 0.00 -0.23 -0.02 16 1 -0.22 -0.01 -0.01 -0.07 0.15 0.01 0.02 0.24 0.01 10 11 12 A A A Frequencies -- 965.6885 983.1622 1048.9245 Red. masses -- 1.7168 2.4240 2.1890 Frc consts -- 0.9433 1.3805 1.4190 IR Inten -- 5.9651 0.2229 2.8061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.04 -0.06 -0.10 -0.03 0.13 0.10 -0.07 2 6 -0.10 0.03 0.08 0.14 -0.01 -0.02 0.01 -0.07 0.09 3 6 0.10 0.02 0.08 0.14 0.00 0.02 -0.07 -0.07 0.09 4 6 0.05 -0.07 -0.04 -0.05 0.11 0.04 -0.11 0.15 -0.05 5 1 -0.29 -0.07 0.12 -0.09 -0.24 0.18 0.11 0.03 0.02 6 1 0.20 0.01 0.07 -0.09 0.11 0.01 0.36 0.06 0.03 7 1 0.27 -0.08 0.13 -0.10 0.25 -0.20 0.00 0.20 -0.08 8 1 -0.21 0.03 0.07 -0.08 -0.13 -0.02 -0.28 0.03 0.01 9 1 0.21 0.10 -0.31 0.23 0.06 -0.30 -0.04 -0.44 -0.01 10 1 -0.20 0.11 -0.29 0.24 -0.08 0.30 -0.07 -0.42 -0.12 11 6 0.01 0.04 -0.06 -0.08 -0.15 0.02 0.02 -0.03 -0.04 12 1 -0.10 0.01 0.25 -0.04 -0.02 -0.37 0.14 -0.17 0.08 13 6 -0.01 0.05 -0.06 -0.07 0.15 -0.02 0.00 0.00 -0.05 14 1 0.10 0.00 0.28 -0.04 0.02 0.36 0.01 -0.08 0.17 15 1 0.29 -0.05 0.04 -0.15 0.06 0.01 0.26 -0.07 0.06 16 1 -0.31 -0.04 0.05 -0.14 -0.06 -0.01 -0.21 -0.07 0.07 13 14 15 A A A Frequencies -- 1049.1591 1116.3400 1124.4403 Red. masses -- 1.7147 1.5399 1.7111 Frc consts -- 1.1120 1.1307 1.2747 IR Inten -- 0.7076 0.2977 1.4416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.03 -0.01 0.04 -0.03 0.01 -0.02 0.09 2 6 0.13 -0.03 0.02 0.09 0.03 0.04 0.01 0.02 -0.11 3 6 0.11 -0.01 0.02 -0.08 0.04 0.02 -0.01 -0.02 0.11 4 6 -0.05 -0.06 -0.05 0.01 0.04 -0.01 0.01 0.03 -0.09 5 1 -0.21 0.35 -0.18 -0.25 0.19 -0.05 0.21 0.00 -0.06 6 1 -0.05 -0.06 -0.03 0.16 0.01 0.03 -0.03 -0.22 0.00 7 1 -0.27 -0.29 0.17 0.23 0.17 -0.06 0.26 0.04 0.05 8 1 -0.17 0.10 0.03 -0.17 -0.02 0.03 -0.07 0.22 0.00 9 1 0.16 -0.07 -0.22 -0.11 0.52 0.11 0.06 -0.26 -0.11 10 1 0.16 -0.11 0.19 0.12 0.46 0.09 0.10 0.33 0.13 11 6 -0.04 0.05 -0.03 -0.04 -0.10 -0.01 -0.02 -0.03 -0.10 12 1 -0.30 0.16 0.18 -0.16 0.00 -0.06 0.11 -0.20 0.09 13 6 -0.04 -0.06 0.01 0.03 -0.11 -0.03 -0.01 0.01 0.10 14 1 -0.34 -0.20 -0.13 0.13 -0.04 -0.04 0.16 0.19 -0.10 15 1 -0.04 -0.05 0.02 0.11 -0.21 0.03 -0.24 -0.35 -0.08 16 1 -0.14 0.02 0.01 -0.08 -0.26 0.02 -0.25 0.32 0.08 16 17 18 A A A Frequencies -- 1161.7093 1178.4909 1199.0009 Red. masses -- 1.2856 1.1804 1.1966 Frc consts -- 1.0222 0.9659 1.0136 IR Inten -- 0.9293 1.0168 0.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 0.02 -0.05 0.01 -0.04 -0.08 2 6 -0.04 -0.04 -0.02 0.01 0.01 0.06 0.00 0.02 -0.01 3 6 0.04 -0.04 -0.02 0.02 -0.01 -0.06 -0.01 -0.02 0.01 4 6 0.00 0.02 -0.03 0.01 -0.02 0.05 0.01 0.04 0.07 5 1 0.06 -0.06 0.02 0.19 -0.15 0.07 -0.34 0.05 0.03 6 1 0.14 -0.09 0.00 -0.19 0.28 -0.06 0.46 -0.11 0.07 7 1 -0.10 -0.07 0.03 0.19 0.13 -0.06 -0.40 -0.08 -0.02 8 1 -0.12 -0.04 0.00 -0.21 -0.27 0.06 0.49 0.10 -0.07 9 1 0.05 0.21 -0.04 -0.01 -0.40 0.01 0.00 -0.26 0.01 10 1 -0.04 0.17 -0.04 0.01 0.42 -0.02 0.02 0.31 0.00 11 6 0.02 0.06 0.06 -0.02 0.01 0.00 -0.01 0.01 -0.01 12 1 0.33 -0.10 -0.11 -0.16 0.10 0.02 -0.07 0.03 0.03 13 6 -0.02 0.07 0.06 -0.02 0.00 0.00 -0.01 -0.01 0.01 14 1 -0.31 -0.07 -0.10 -0.19 -0.10 -0.03 -0.02 0.00 -0.01 15 1 -0.09 -0.52 -0.02 0.11 -0.33 0.05 0.02 -0.16 -0.01 16 1 0.05 -0.56 -0.01 0.13 0.25 -0.05 0.01 0.14 0.02 19 20 21 A A A Frequencies -- 1207.5067 1213.3643 1219.8647 Red. masses -- 1.0885 1.1741 1.2020 Frc consts -- 0.9351 1.0185 1.0539 IR Inten -- 0.4136 1.0577 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.03 0.02 -0.03 0.00 0.04 -0.05 2 6 0.00 -0.01 0.02 0.01 -0.02 0.06 0.00 -0.06 0.01 3 6 0.00 0.00 0.02 -0.01 -0.01 0.06 0.01 0.06 -0.02 4 6 -0.04 -0.01 -0.04 0.03 0.01 -0.03 -0.01 -0.04 0.06 5 1 0.38 -0.26 0.08 0.22 -0.15 0.04 -0.24 0.12 -0.03 6 1 -0.14 0.16 -0.06 -0.21 0.21 -0.05 -0.07 0.11 -0.04 7 1 -0.37 -0.24 0.09 -0.25 -0.15 0.04 -0.16 -0.06 0.01 8 1 0.09 0.13 -0.05 0.19 0.18 -0.05 -0.13 -0.16 0.06 9 1 -0.01 0.14 0.01 0.01 0.28 -0.02 0.00 0.25 0.01 10 1 0.01 0.07 0.01 0.00 0.22 -0.02 -0.02 -0.30 -0.01 11 6 -0.01 0.00 0.00 -0.01 -0.02 -0.03 0.01 -0.01 -0.02 12 1 -0.34 0.23 0.08 0.37 -0.31 -0.03 0.26 -0.18 -0.04 13 6 0.01 0.00 0.00 0.01 -0.02 -0.03 0.01 0.01 0.03 14 1 0.40 0.23 0.08 -0.33 -0.24 -0.02 0.29 0.19 0.03 15 1 0.06 -0.19 0.01 0.12 0.18 0.05 -0.03 -0.47 0.00 16 1 -0.08 -0.17 0.02 -0.11 0.26 0.05 0.03 0.45 -0.01 22 23 24 A A A Frequencies -- 1291.7241 1356.5897 1388.5092 Red. masses -- 1.0635 1.3307 1.1081 Frc consts -- 1.0455 1.4429 1.2587 IR Inten -- 0.0187 0.0965 0.7984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.00 0.01 0.05 -0.01 0.00 2 6 -0.01 0.00 -0.03 0.01 -0.08 0.00 0.03 -0.01 0.03 3 6 0.01 0.00 -0.03 0.02 0.08 0.00 0.03 0.01 -0.03 4 6 -0.03 0.00 0.02 0.02 0.00 -0.01 0.05 0.01 0.00 5 1 0.22 -0.16 0.10 -0.10 0.13 -0.09 -0.22 -0.02 0.15 6 1 0.41 -0.35 0.08 -0.10 0.11 -0.01 -0.22 -0.10 -0.10 7 1 -0.22 -0.15 0.10 -0.11 -0.13 0.09 -0.22 0.02 -0.16 8 1 -0.43 -0.33 0.08 -0.11 -0.11 0.01 -0.22 0.12 0.10 9 1 -0.01 0.20 0.02 0.05 -0.36 -0.09 -0.13 -0.10 0.39 10 1 0.03 0.21 0.02 0.07 0.35 0.10 -0.13 0.11 -0.41 11 6 -0.01 0.00 0.00 -0.06 0.05 0.03 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.37 -0.22 -0.09 -0.02 0.00 0.00 13 6 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 0.38 0.20 0.09 -0.02 0.00 0.00 15 1 0.02 0.28 -0.02 0.11 0.28 0.00 -0.41 0.07 0.03 16 1 0.00 0.27 -0.03 0.09 -0.29 0.00 -0.39 -0.05 -0.02 25 26 27 A A A Frequencies -- 1391.8430 1395.7143 1397.2059 Red. masses -- 1.1963 1.1377 3.4421 Frc consts -- 1.3655 1.3058 3.9591 IR Inten -- 0.1074 0.0179 0.3228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 0.04 -0.01 0.26 -0.15 0.05 2 6 -0.06 0.06 -0.03 -0.03 0.01 -0.02 -0.05 0.13 -0.01 3 6 0.06 0.06 -0.03 -0.04 -0.03 0.02 0.05 0.12 0.00 4 6 -0.02 -0.01 0.00 0.06 -0.03 0.01 -0.26 -0.15 0.05 5 1 -0.06 -0.08 0.13 -0.20 -0.17 0.35 0.01 0.19 -0.21 6 1 -0.10 -0.11 -0.06 -0.22 -0.34 -0.17 0.02 0.30 0.06 7 1 0.03 -0.06 0.09 -0.19 0.16 -0.35 -0.06 0.23 -0.33 8 1 0.07 -0.08 -0.04 -0.21 0.33 0.15 -0.06 0.41 0.09 9 1 -0.13 -0.11 0.44 0.06 0.00 -0.24 0.10 0.17 -0.21 10 1 0.13 -0.12 0.44 0.06 -0.01 0.22 -0.07 0.18 -0.13 11 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.08 -0.06 -0.04 -0.01 0.02 0.01 0.17 -0.12 -0.08 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 14 1 -0.09 -0.06 -0.04 0.02 0.00 0.00 -0.18 -0.11 -0.08 15 1 0.45 -0.10 -0.04 0.24 0.00 -0.02 -0.05 0.01 0.00 16 1 -0.46 -0.07 -0.03 0.27 0.00 0.02 0.13 0.00 0.00 28 29 30 A A A Frequencies -- 1409.6669 1422.9476 1441.3724 Red. masses -- 1.2464 2.0928 1.9969 Frc consts -- 1.4592 2.4967 2.4444 IR Inten -- 0.7438 0.1439 0.7565 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.01 -0.09 0.16 -0.05 -0.10 -0.03 0.00 2 6 0.03 0.06 0.02 0.05 -0.10 0.02 0.06 0.16 0.02 3 6 -0.02 0.06 0.02 0.05 0.10 -0.02 -0.05 0.16 0.02 4 6 -0.06 0.03 -0.02 -0.10 -0.15 0.05 0.10 -0.03 0.00 5 1 -0.20 -0.19 0.37 0.30 -0.25 0.19 0.33 -0.14 -0.07 6 1 -0.25 -0.32 -0.18 0.32 -0.34 0.01 0.27 0.02 0.12 7 1 0.18 -0.19 0.38 0.31 0.22 -0.19 -0.33 -0.13 -0.07 8 1 0.23 -0.33 -0.16 0.32 0.31 -0.01 -0.27 0.04 0.11 9 1 0.06 -0.05 -0.20 0.00 -0.09 0.10 0.00 -0.37 -0.09 10 1 -0.06 -0.04 -0.19 0.00 0.09 -0.11 -0.02 -0.37 -0.08 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.06 -0.02 12 1 0.04 -0.06 -0.03 0.09 -0.07 -0.03 0.08 -0.11 -0.06 13 6 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 14 1 -0.05 -0.06 -0.03 0.10 0.06 0.03 -0.09 -0.11 -0.06 15 1 -0.17 -0.05 0.02 -0.12 0.09 0.02 -0.11 -0.24 0.02 16 1 0.17 -0.06 0.02 -0.12 -0.09 -0.01 0.11 -0.24 0.02 31 32 33 A A A Frequencies -- 1470.2351 1867.3286 2993.0349 Red. masses -- 3.7254 9.1603 1.0842 Frc consts -- 4.7446 18.8192 5.7226 IR Inten -- 0.3204 0.3480 0.0327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 2 6 0.11 0.22 0.05 0.06 0.04 0.02 -0.02 0.00 0.03 3 6 0.10 -0.22 -0.05 -0.06 0.05 0.02 -0.01 0.00 -0.03 4 6 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.04 5 1 0.16 -0.18 0.11 0.03 -0.02 0.02 0.14 0.30 0.22 6 1 0.10 -0.08 0.02 0.02 -0.01 0.00 -0.16 -0.10 0.41 7 1 0.17 0.17 -0.11 -0.03 -0.02 0.02 0.12 -0.28 -0.19 8 1 0.09 0.07 -0.02 -0.01 -0.01 0.00 -0.13 0.09 -0.39 9 1 0.02 0.24 0.12 -0.03 0.18 0.09 0.18 0.00 0.05 10 1 0.00 -0.24 -0.12 0.04 0.18 0.09 0.22 -0.01 -0.06 11 6 -0.11 0.20 0.07 0.59 -0.10 -0.03 0.00 0.00 0.00 12 1 0.38 -0.15 -0.05 0.10 0.25 0.09 -0.01 -0.01 0.00 13 6 -0.13 -0.20 -0.07 -0.60 -0.07 -0.03 0.00 0.00 0.00 14 1 0.39 0.13 0.05 -0.09 0.25 0.09 -0.01 0.01 0.00 15 1 -0.14 -0.17 0.03 0.00 0.06 -0.01 -0.02 0.00 -0.38 16 1 -0.13 0.17 -0.03 0.00 0.06 -0.01 -0.02 0.00 0.30 34 35 36 A A A Frequencies -- 3001.9300 3013.7678 3028.7687 Red. masses -- 1.0864 1.0920 1.0975 Frc consts -- 5.7682 5.8436 5.9316 IR Inten -- 0.7306 0.1221 1.4623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 0.05 2 6 -0.02 0.00 0.05 -0.02 0.00 0.04 -0.01 0.00 0.02 3 6 0.03 0.00 0.05 -0.02 0.00 -0.05 0.01 0.00 0.02 4 6 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.02 0.06 5 1 0.05 0.10 0.07 -0.11 -0.23 -0.17 -0.16 -0.33 -0.25 6 1 -0.07 -0.04 0.18 0.10 0.07 -0.26 0.16 0.11 -0.41 7 1 -0.07 0.16 0.11 -0.09 0.22 0.15 0.15 -0.35 -0.24 8 1 0.09 -0.06 0.26 0.08 -0.06 0.23 -0.15 0.10 -0.43 9 1 -0.34 0.00 -0.09 0.33 0.00 0.09 -0.18 0.00 -0.05 10 1 0.33 -0.02 -0.09 0.31 -0.02 -0.09 0.17 -0.01 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 15 1 -0.04 0.01 -0.53 -0.03 0.01 -0.46 -0.02 0.01 -0.22 16 1 0.03 0.00 -0.54 -0.03 0.00 0.49 0.02 0.00 -0.23 37 38 39 A A A Frequencies -- 3084.9128 3085.5333 3086.1711 Red. masses -- 1.0489 1.0483 1.0499 Frc consts -- 5.8812 5.8803 5.8916 IR Inten -- 1.1632 0.9948 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.02 -0.04 0.01 2 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.01 3 6 0.00 0.00 0.00 -0.04 0.00 0.01 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.01 0.00 5 1 0.13 0.28 0.24 -0.04 -0.09 -0.08 0.18 0.39 0.34 6 1 0.10 0.06 -0.31 -0.04 -0.02 0.11 0.17 0.09 -0.51 7 1 -0.01 0.01 0.01 0.15 -0.37 -0.29 -0.03 0.07 0.05 8 1 0.00 0.00 -0.01 0.12 -0.06 0.40 -0.03 0.02 -0.09 9 1 0.04 0.00 0.01 0.58 0.00 0.21 0.28 0.00 0.10 10 1 0.67 -0.04 -0.25 0.06 0.00 -0.02 -0.36 0.02 0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.46 0.00 0.00 0.06 0.00 0.00 -0.31 16 1 0.00 0.00 -0.03 -0.01 0.00 -0.38 0.00 0.00 -0.21 40 41 42 A A A Frequencies -- 3087.0808 3189.1417 3201.8881 Red. masses -- 1.0518 1.0750 1.0867 Frc consts -- 5.9059 6.4416 6.5638 IR Inten -- 0.3992 28.9666 14.0629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.16 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 -0.04 0.20 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.39 0.31 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.15 0.08 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 0.00 0.16 0.01 0.00 0.00 0.02 0.00 0.01 10 1 0.10 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 -0.04 -0.05 -0.02 12 1 0.00 0.00 0.00 0.39 0.53 0.20 0.41 0.55 0.20 13 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.03 -0.05 -0.02 14 1 0.00 0.00 0.00 0.37 -0.58 -0.21 -0.36 0.55 0.20 15 1 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.01 16 1 0.00 0.00 -0.36 0.00 0.00 0.02 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.77248 387.26345 692.01306 X 0.98649 -0.16380 0.00013 Y 0.16380 0.98649 0.00353 Z -0.00071 -0.00346 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22452 0.22366 0.12516 Rotational constants (GHZ): 4.67825 4.66024 2.60796 1 imaginary frequencies ignored. Zero-point vibrational energy 388084.3 (Joules/Mol) 92.75438 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.00 547.70 698.28 790.77 1047.09 (Kelvin) 1106.73 1132.48 1377.89 1389.41 1414.55 1509.17 1509.50 1606.16 1617.82 1671.44 1695.58 1725.09 1737.33 1745.76 1755.11 1858.50 1951.83 1997.75 2002.55 2008.12 2010.27 2028.19 2047.30 2073.81 2115.34 2686.67 4306.30 4319.10 4336.13 4357.72 4438.50 4439.39 4440.31 4441.62 4588.46 4606.80 Zero-point correction= 0.147814 (Hartree/Particle) Thermal correction to Energy= 0.152723 Thermal correction to Enthalpy= 0.153667 Thermal correction to Gibbs Free Energy= 0.119484 Sum of electronic and zero-point Energies= 0.136817 Sum of electronic and thermal Energies= 0.141726 Sum of electronic and thermal Enthalpies= 0.142670 Sum of electronic and thermal Free Energies= 0.108487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.835 18.715 71.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.139 Vibrational 94.058 12.753 6.676 Vibration 1 0.619 1.900 2.644 Vibration 2 0.750 1.511 1.036 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.109936D-54 -54.958859 -126.547449 Total V=0 0.107273D+14 13.030492 30.003817 Vib (Bot) 0.326792D-67 -67.485729 -155.391633 Vib (Bot) 1 0.133127D+01 0.124265 0.286131 Vib (Bot) 2 0.474743D+00 -0.323541 -0.744982 Vib (Bot) 3 0.343022D+00 -0.464678 -1.069961 Vib (Bot) 4 0.285638D+00 -0.544184 -1.253030 Vib (V=0) 0.318876D+01 0.503622 1.159633 Vib (V=0) 1 0.192207D+01 0.283768 0.653401 Vib (V=0) 2 0.118948D+01 0.075357 0.173515 Vib (V=0) 3 0.110635D+01 0.043894 0.101069 Vib (V=0) 4 0.107584D+01 0.031747 0.073100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115099D+06 5.061072 11.653550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052764 0.000011286 0.000018855 2 6 0.000163600 0.000017201 0.000123215 3 6 -0.000180172 -0.000010967 -0.000047943 4 6 0.000028188 0.000135349 0.000023844 5 1 0.000039503 0.000013208 0.000001300 6 1 -0.000042789 -0.000008869 0.000007253 7 1 -0.000053794 -0.000034314 -0.000001951 8 1 0.000020415 0.000047908 -0.000001652 9 1 -0.000049058 -0.000041104 -0.000006931 10 1 0.000001158 -0.000022823 -0.000000563 11 6 0.000052338 -0.000018290 0.000066370 12 1 0.000009326 -0.000004349 0.000004853 13 6 -0.000046176 -0.000095146 -0.000114936 14 1 -0.000002468 -0.000025474 -0.000022714 15 1 0.000038025 0.000025138 -0.000014307 16 1 0.000074666 0.000011245 -0.000034693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180172 RMS 0.000057299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162331 RMS 0.000037103 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00014 0.00202 0.00815 0.01666 0.01806 Eigenvalues --- 0.03073 0.03415 0.03687 0.03844 0.03939 Eigenvalues --- 0.04158 0.04401 0.04843 0.07165 0.07993 Eigenvalues --- 0.08249 0.08475 0.08527 0.09302 0.10077 Eigenvalues --- 0.11160 0.11275 0.11376 0.17116 0.17972 Eigenvalues --- 0.18966 0.31320 0.31876 0.31879 0.31924 Eigenvalues --- 0.31941 0.31993 0.33935 0.34571 0.35926 Eigenvalues --- 0.36569 0.39703 0.40885 0.42214 0.44534 Eigenvalues --- 0.51540 0.77217 Eigenvalue 1 is -1.43D-04 should be greater than 0.000000 Eigenvector: D18 D17 D15 D16 D12 1 -0.24344 -0.23753 -0.23710 -0.23709 -0.23682 D14 D11 D13 D10 D8 1 -0.23118 -0.23090 -0.23075 -0.23046 0.17681 Angle between quadratic step and forces= 86.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01186410 RMS(Int)= 0.00008297 Iteration 2 RMS(Cart)= 0.00009989 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86975 0.00011 0.00000 0.00055 0.00054 2.87029 R2 2.86925 0.00006 0.00000 0.00009 0.00007 2.86932 R3 2.12100 -0.00002 0.00000 0.00005 0.00005 2.12105 R4 2.12240 0.00003 0.00000 0.00004 0.00004 2.12244 R5 2.11996 0.00002 0.00000 0.00012 0.00012 2.12008 R6 2.80322 -0.00016 0.00000 -0.00053 -0.00052 2.80270 R7 2.12626 0.00003 0.00000 0.00032 0.00032 2.12658 R8 2.86987 -0.00011 0.00000 -0.00058 -0.00059 2.86928 R9 2.11985 -0.00002 0.00000 -0.00013 -0.00013 2.11972 R10 2.80275 0.00012 0.00000 0.00044 0.00046 2.80321 R11 2.12582 0.00006 0.00000 -0.00003 -0.00003 2.12579 R12 2.12072 0.00002 0.00000 -0.00003 -0.00003 2.12068 R13 2.12240 -0.00001 0.00000 0.00001 0.00001 2.12242 R14 2.07551 0.00000 0.00000 -0.00007 -0.00007 2.07544 R15 2.52804 0.00005 0.00000 0.00003 0.00005 2.52809 R16 2.07565 -0.00001 0.00000 0.00011 0.00011 2.07576 A1 2.01448 0.00005 0.00000 0.00136 0.00126 2.01574 A2 1.89106 -0.00002 0.00000 -0.00108 -0.00105 1.89001 A3 1.89058 0.00000 0.00000 0.00066 0.00069 1.89127 A4 1.90779 -0.00002 0.00000 -0.00007 -0.00004 1.90775 A5 1.89350 -0.00001 0.00000 -0.00076 -0.00074 1.89277 A6 1.86044 0.00001 0.00000 -0.00021 -0.00022 1.86022 A7 1.90433 0.00002 0.00000 -0.00030 -0.00028 1.90405 A8 1.96448 -0.00005 0.00000 0.00274 0.00269 1.96716 A9 1.90712 0.00002 0.00000 -0.00053 -0.00053 1.90660 A10 1.92638 0.00001 0.00000 -0.00012 -0.00011 1.92628 A11 1.86846 -0.00001 0.00000 -0.00042 -0.00043 1.86804 A12 1.89049 0.00000 0.00000 -0.00153 -0.00151 1.88898 A13 1.90541 -0.00006 0.00000 -0.00017 -0.00015 1.90526 A14 1.95854 -0.00002 0.00000 -0.00287 -0.00292 1.95562 A15 1.90785 0.00006 0.00000 0.00124 0.00125 1.90910 A16 1.92742 0.00006 0.00000 0.00060 0.00062 1.92804 A17 1.86917 0.00001 0.00000 0.00067 0.00067 1.86984 A18 1.89319 -0.00005 0.00000 0.00071 0.00072 1.89391 A19 2.01229 -0.00003 0.00000 -0.00126 -0.00136 2.01094 A20 1.90800 -0.00001 0.00000 -0.00029 -0.00025 1.90775 A21 1.89443 0.00004 0.00000 0.00088 0.00091 1.89534 A22 1.89134 0.00004 0.00000 0.00139 0.00142 1.89276 A23 1.89055 -0.00002 0.00000 -0.00076 -0.00073 1.88982 A24 1.86148 -0.00001 0.00000 0.00011 0.00010 1.86158 A25 2.04785 0.00001 0.00000 0.00048 0.00048 2.04834 A26 2.09300 0.00000 0.00000 -0.00058 -0.00060 2.09240 A27 2.14227 -0.00001 0.00000 0.00012 0.00013 2.14240 A28 2.09453 0.00003 0.00000 0.00115 0.00113 2.09566 A29 2.04700 -0.00005 0.00000 -0.00091 -0.00090 2.04609 A30 2.14155 0.00002 0.00000 -0.00026 -0.00025 2.14130 D1 2.77846 0.00001 0.00000 -0.01988 -0.01988 2.75858 D2 0.63380 0.00002 0.00000 -0.02137 -0.02138 0.61243 D3 -1.46721 0.00003 0.00000 -0.02085 -0.02085 -1.48806 D4 -1.35950 0.00000 0.00000 -0.01985 -0.01986 -1.37936 D5 2.77903 0.00001 0.00000 -0.02135 -0.02136 2.75767 D6 0.67801 0.00002 0.00000 -0.02083 -0.02083 0.65718 D7 0.65227 0.00000 0.00000 -0.02032 -0.02032 0.63195 D8 -1.49239 0.00000 0.00000 -0.02181 -0.02181 -1.51420 D9 2.68978 0.00002 0.00000 -0.02130 -0.02128 2.66850 D10 0.02911 -0.00001 0.00000 0.02807 0.02807 0.05718 D11 2.16440 0.00002 0.00000 0.02878 0.02878 2.19318 D12 -2.09468 0.00001 0.00000 0.02925 0.02926 -2.06541 D13 -2.10722 0.00001 0.00000 0.02858 0.02858 -2.07863 D14 0.02808 0.00003 0.00000 0.02929 0.02929 0.05737 D15 2.05219 0.00003 0.00000 0.02976 0.02977 2.08196 D16 2.15373 0.00001 0.00000 0.02928 0.02927 2.18300 D17 -1.99416 0.00003 0.00000 0.03000 0.02998 -1.96418 D18 0.02995 0.00003 0.00000 0.03046 0.03046 0.06041 D19 -0.68477 0.00002 0.00000 0.00511 0.00513 -0.67964 D20 2.47229 0.00001 0.00000 0.00685 0.00686 2.47915 D21 -2.81702 0.00002 0.00000 0.00367 0.00369 -2.81334 D22 0.34004 0.00001 0.00000 0.00541 0.00541 0.34546 D23 1.42579 0.00002 0.00000 0.00514 0.00514 1.43094 D24 -1.70032 0.00001 0.00000 0.00687 0.00687 -1.69346 D25 -2.81866 0.00000 0.00000 -0.01814 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 12:35:39 2016.