Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13520. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\{hf631GdTSD ielsalder}.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=(calcfc,ts) rhf/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29432 0.6963 -0.29065 H -1.83039 1.20492 -1.07066 C -0.42915 1.41225 0.49408 H -0.12456 1.04389 1.45225 H -0.35909 2.47826 0.38089 C -1.29314 -0.69814 -0.29073 H -1.82798 -1.20754 -1.07108 C -0.42681 -1.41265 0.49407 H -0.355 -2.47855 0.381 H -0.12273 -1.04367 1.45217 C 1.53011 -0.68696 -0.23016 H 1.42491 -1.22217 -1.1516 H 2.03825 -1.21931 0.55173 C 1.52936 0.68892 -0.23049 H 2.03723 1.22242 0.5508 H 1.42307 1.22346 -1.15223 Add virtual bond connecting atoms C11 and C8 Dist= 4.17D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.37 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.21 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.349 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.37 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2092 calculate D2E/DX2 analytically ! ! R13 R(10,13) 2.3477 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0737 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3759 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9145 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2783 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.4727 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.8247 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9601 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.5839 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6516 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 85.9114 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 103.4412 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 83.8136 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.2757 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.4685 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.9172 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 119.9625 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.8257 calculate D2E/DX2 analytically ! ! A16 A(6,8,11) 101.5971 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.6511 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 103.4264 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 85.9046 calculate D2E/DX2 analytically ! ! A20 A(8,10,13) 83.825 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 91.77 calculate D2E/DX2 analytically ! ! A22 A(8,11,13) 91.0096 calculate D2E/DX2 analytically ! ! A23 A(8,11,14) 109.1517 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.1707 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.971 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 119.7503 calculate D2E/DX2 analytically ! ! A27 A(10,13,11) 78.8488 calculate D2E/DX2 analytically ! ! A28 A(3,14,11) 109.13 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 91.0301 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 91.7687 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 119.7627 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.9645 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.1663 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 78.8244 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 160.0589 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 5.2921 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -107.7888 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -33.3598 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 171.8735 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 58.7926 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0274 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.6715 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -166.6364 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0077 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,15) 122.3082 calculate D2E/DX2 analytically ! ! D12 D(5,3,4,15) -81.6691 calculate D2E/DX2 analytically ! ! D13 D(14,3,4,15) 21.2517 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,11) -50.5642 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,15) -172.6878 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,16) 72.0935 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,11) 70.0829 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,15) -52.0406 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,16) -167.2593 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,11) -175.5327 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,15) 62.3438 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,16) -52.8749 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,14) -49.3311 calculate D2E/DX2 analytically ! ! D24 D(1,6,8,9) -171.8866 calculate D2E/DX2 analytically ! ! D25 D(1,6,8,10) 33.339 calculate D2E/DX2 analytically ! ! D26 D(1,6,8,11) -58.8135 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,9) -5.3258 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,10) -160.1002 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,11) 107.7473 calculate D2E/DX2 analytically ! ! D30 D(6,8,10,13) -122.3225 calculate D2E/DX2 analytically ! ! D31 D(9,8,10,13) 81.6469 calculate D2E/DX2 analytically ! ! D32 D(11,8,10,13) -21.2546 calculate D2E/DX2 analytically ! ! D33 D(6,8,11,12) -72.1199 calculate D2E/DX2 analytically ! ! D34 D(6,8,11,13) 172.6578 calculate D2E/DX2 analytically ! ! D35 D(6,8,11,14) 50.5512 calculate D2E/DX2 analytically ! ! D36 D(9,8,11,12) 52.8508 calculate D2E/DX2 analytically ! ! D37 D(9,8,11,13) -62.3714 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,14) 175.5219 calculate D2E/DX2 analytically ! ! D39 D(10,8,11,12) 167.2327 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,13) 52.0104 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) -70.0962 calculate D2E/DX2 analytically ! ! D42 D(8,10,13,11) 49.3126 calculate D2E/DX2 analytically ! ! D43 D(8,11,13,10) -21.4352 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,10) -113.8662 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,10) 91.3953 calculate D2E/DX2 analytically ! ! D46 D(8,11,14,3) 0.0106 calculate D2E/DX2 analytically ! ! D47 D(8,11,14,15) 102.7358 calculate D2E/DX2 analytically ! ! D48 D(8,11,14,16) -103.7394 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,3) 103.7803 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -153.4945 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0303 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,3) -102.6973 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0279 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 153.5527 calculate D2E/DX2 analytically ! ! D55 D(3,14,15,4) 21.4335 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,4) -91.3875 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,4) 113.8725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294320 0.696296 -0.290652 2 1 0 -1.830387 1.204924 -1.070664 3 6 0 -0.429148 1.412254 0.494081 4 1 0 -0.124561 1.043888 1.452253 5 1 0 -0.359092 2.478264 0.380892 6 6 0 -1.293139 -0.698141 -0.290735 7 1 0 -1.827981 -1.207539 -1.071078 8 6 0 -0.426814 -1.412647 0.494074 9 1 0 -0.355000 -2.478554 0.380999 10 1 0 -0.122730 -1.043674 1.452174 11 6 0 1.530114 -0.686964 -0.230155 12 1 0 1.424909 -1.222170 -1.151598 13 1 0 2.038246 -1.219310 0.551732 14 6 0 1.529357 0.688918 -0.230493 15 1 0 2.037229 1.222419 0.550804 16 1 0 1.423066 1.223463 -1.152229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 C 1.370009 2.110659 0.000000 4 H 2.127645 3.049735 1.070775 0.000000 5 H 2.121564 2.427574 1.074290 1.805618 0.000000 6 C 1.394437 2.125695 2.411676 2.727315 3.378324 7 H 2.125663 2.412464 3.357048 3.786523 4.225044 8 C 2.411639 3.357096 2.824901 2.654058 3.893146 9 H 3.378329 4.225174 3.893156 3.688940 4.956819 10 H 2.727189 3.786422 2.653943 2.087563 3.688843 11 C 3.145552 3.946981 2.961409 2.926482 3.736462 12 H 3.437433 4.061315 3.617455 3.783638 4.384563 13 H 3.935118 4.845142 3.607837 3.257413 4.410042 14 C 2.824327 3.501431 2.209969 2.386018 2.672412 15 H 3.476215 4.193795 2.474323 2.349004 2.710788 16 H 2.899035 3.254527 2.485292 3.034917 2.664783 6 7 8 9 10 6 C 0.000000 7 H 1.074466 0.000000 8 C 1.370023 2.110697 0.000000 9 H 2.121603 2.427690 1.074291 0.000000 10 H 2.127670 3.049841 1.070777 1.805614 0.000000 11 C 2.823926 3.500707 2.209228 2.671509 2.385239 12 H 2.898876 3.253919 2.484632 2.663726 3.034250 13 H 3.475557 4.193014 2.473302 2.709700 2.347650 14 C 3.145480 3.946498 2.961110 3.735987 2.926198 15 H 3.935491 4.845105 3.608088 4.410079 3.257771 16 H 3.436932 4.060254 3.616828 4.383747 3.783161 11 12 13 14 15 11 C 0.000000 12 H 1.070780 0.000000 13 H 1.073750 1.810393 0.000000 14 C 1.375883 2.124053 2.124189 0.000000 15 H 2.124337 3.041237 2.441729 1.073770 0.000000 16 H 2.124009 2.445634 3.041229 1.070810 1.810392 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 1.294320 -0.696296 -0.290652 2 1 0 1.830387 -1.204924 -1.070664 3 6 0 0.429148 -1.412253 0.494081 4 1 0 0.124561 -1.043888 1.452253 5 1 0 0.359092 -2.478264 0.380892 6 6 0 1.293139 0.698141 -0.290735 7 1 0 1.827981 1.207539 -1.071078 8 6 0 0.426814 1.412647 0.494074 9 1 0 0.355000 2.478554 0.380999 10 1 0 0.122730 1.043674 1.452174 11 6 0 -1.530114 0.686964 -0.230155 12 1 0 -1.424909 1.222170 -1.151598 13 1 0 -2.038246 1.219310 0.551732 14 6 0 -1.529357 -0.688918 -0.230493 15 1 0 -2.037229 -1.222419 0.550804 16 1 0 -1.423066 -1.223463 -1.152229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454538 3.6239873 2.3545779 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5539712212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589743. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879467960 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0002 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560207. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.23D-02 9.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.34D-03 1.03D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.37D-07 6.79D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.31D-09 4.96D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.36D-12 3.83D-07. 37 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.93D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 307 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22875 -11.22872 -11.22056 -11.21926 -11.21210 Alpha occ. eigenvalues -- -11.21094 -1.09439 -1.01201 -0.97645 -0.84775 Alpha occ. eigenvalues -- -0.79372 -0.71299 -0.66977 -0.63630 -0.59186 Alpha occ. eigenvalues -- -0.56614 -0.56394 -0.51706 -0.50157 -0.48462 Alpha occ. eigenvalues -- -0.47260 -0.29982 -0.29663 Alpha virt. eigenvalues -- 0.13839 0.16908 0.23880 0.25737 0.29447 Alpha virt. eigenvalues -- 0.29542 0.30348 0.31831 0.33102 0.35475 Alpha virt. eigenvalues -- 0.36040 0.39358 0.42362 0.46592 0.49754 Alpha virt. eigenvalues -- 0.53852 0.61817 0.65529 0.69962 0.71516 Alpha virt. eigenvalues -- 0.77688 0.78953 0.79932 0.83026 0.87362 Alpha virt. eigenvalues -- 0.87591 0.89798 0.91263 0.93721 1.00534 Alpha virt. eigenvalues -- 1.03079 1.08327 1.12491 1.13693 1.14727 Alpha virt. eigenvalues -- 1.16686 1.16700 1.18156 1.22729 1.23488 Alpha virt. eigenvalues -- 1.23770 1.26565 1.27147 1.30959 1.34167 Alpha virt. eigenvalues -- 1.37957 1.42223 1.50391 1.53918 1.67251 Alpha virt. eigenvalues -- 1.67422 1.77512 1.81920 1.90725 1.91148 Alpha virt. eigenvalues -- 2.03189 2.06229 2.12325 2.23965 2.26158 Alpha virt. eigenvalues -- 2.27529 2.31332 2.33267 2.38298 2.38898 Alpha virt. eigenvalues -- 2.42801 2.48449 2.54216 2.54708 2.59257 Alpha virt. eigenvalues -- 2.61841 2.62064 2.78970 2.91147 2.93844 Alpha virt. eigenvalues -- 2.97219 2.97403 3.05753 3.07580 3.25841 Alpha virt. eigenvalues -- 3.45652 4.56774 4.68018 4.70886 4.73362 Alpha virt. eigenvalues -- 4.86917 4.97530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893543 0.398181 0.558651 -0.042548 -0.034635 0.534791 2 H 0.398181 0.504997 -0.042110 0.003066 -0.003643 -0.039294 3 C 0.558651 -0.042110 5.134076 0.405037 0.391433 -0.059316 4 H -0.042548 0.003066 0.405037 0.497556 -0.029349 -0.002580 5 H -0.034635 -0.003643 0.391433 -0.029349 0.496387 0.003380 6 C 0.534791 -0.039294 -0.059316 -0.002580 0.003380 4.893588 7 H -0.039292 -0.003240 0.003580 0.000016 -0.000105 0.398183 8 C -0.059315 0.003581 -0.035620 0.000483 0.000500 0.558637 9 H 0.003380 -0.000105 0.000500 -0.000046 -0.000001 -0.034628 10 H -0.002582 0.000016 0.000486 0.002625 -0.000046 -0.042535 11 C -0.029938 -0.000040 -0.021179 -0.006699 0.000775 -0.026199 12 H 0.001414 0.000010 0.000956 0.000021 -0.000027 -0.005126 13 H 0.000387 0.000003 0.001320 0.000399 -0.000023 0.000922 14 C -0.026137 0.000533 0.087733 -0.022041 -0.005720 -0.029963 15 H 0.000918 -0.000029 -0.013623 -0.002877 -0.000125 0.000387 16 H -0.005110 0.000171 -0.012026 0.001067 -0.000488 0.001417 7 8 9 10 11 12 1 C -0.039292 -0.059315 0.003380 -0.002582 -0.029938 0.001414 2 H -0.003240 0.003581 -0.000105 0.000016 -0.000040 0.000010 3 C 0.003580 -0.035620 0.000500 0.000486 -0.021179 0.000956 4 H 0.000016 0.000483 -0.000046 0.002625 -0.006699 0.000021 5 H -0.000105 0.000500 -0.000001 -0.000046 0.000775 -0.000027 6 C 0.398183 0.558637 -0.034628 -0.042535 -0.026199 -0.005126 7 H 0.504992 -0.042108 -0.003641 0.003065 0.000534 0.000171 8 C -0.042108 5.134232 0.391428 0.405055 0.087701 -0.012058 9 H -0.003641 0.391428 0.496372 -0.029345 -0.005736 -0.000490 10 H 0.003065 0.405055 -0.029345 0.497542 -0.022089 0.001070 11 C 0.000534 0.087701 -0.005736 -0.022089 5.137888 0.402541 12 H 0.000171 -0.012058 -0.000490 0.001070 0.402541 0.489042 13 H -0.000029 -0.013662 -0.000127 -0.002889 0.399006 -0.029156 14 C -0.000040 -0.021206 0.000777 -0.006701 0.536573 -0.037105 15 H 0.000003 0.001320 -0.000023 0.000398 -0.041022 0.002879 16 H 0.000010 0.000954 -0.000027 0.000021 -0.037123 -0.003813 13 14 15 16 1 C 0.000387 -0.026137 0.000918 -0.005110 2 H 0.000003 0.000533 -0.000029 0.000171 3 C 0.001320 0.087733 -0.013623 -0.012026 4 H 0.000399 -0.022041 -0.002877 0.001067 5 H -0.000023 -0.005720 -0.000125 -0.000488 6 C 0.000922 -0.029963 0.000387 0.001417 7 H -0.000029 -0.000040 0.000003 0.000010 8 C -0.013662 -0.021206 0.001320 0.000954 9 H -0.000127 0.000777 -0.000023 -0.000027 10 H -0.002889 -0.006701 0.000398 0.000021 11 C 0.399006 0.536573 -0.041022 -0.037123 12 H -0.029156 -0.037105 0.002879 -0.003813 13 H 0.504307 -0.041034 -0.003736 0.002881 14 C -0.041034 5.137753 0.399008 0.402519 15 H -0.003736 0.399008 0.504247 -0.029162 16 H 0.002881 0.402519 -0.029162 0.489089 Mulliken charges: 1 1 C -0.151710 2 H 0.177902 3 C -0.399899 4 H 0.195869 5 H 0.181686 6 C -0.151665 7 H 0.177900 8 C -0.399922 9 H 0.181711 10 H 0.195908 11 C -0.374994 12 H 0.189672 13 H 0.181431 14 C -0.374948 15 H 0.181438 16 H 0.189621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026192 3 C -0.022344 6 C 0.026235 8 C -0.022303 11 C -0.003891 14 C -0.003889 APT charges: 1 1 C -0.509640 2 H 0.530980 3 C -0.899163 4 H 0.355788 5 H 0.553214 6 C -0.509465 7 H 0.530852 8 C -0.898960 9 H 0.553184 10 H 0.355747 11 C -0.939523 12 H 0.422939 13 H 0.485288 14 C -0.939605 15 H 0.485592 16 H 0.422771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021340 3 C 0.009839 6 C 0.021386 8 C 0.009972 11 C -0.031295 14 C -0.031242 Electronic spatial extent (au): = 596.5035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4622 Y= 0.0002 Z= 0.0635 Tot= 0.4665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9774 YY= -35.7289 ZZ= -37.0660 XY= -0.0053 XZ= -2.9966 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7200 YY= 2.5285 ZZ= 1.1915 XY= -0.0053 XZ= -2.9966 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7945 YYY= -0.0019 ZZZ= 0.3637 XYY= -1.6307 XXY= -0.0028 XXZ= -1.9964 XZZ= -1.0597 YZZ= 0.0010 YYZ= -1.2716 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.0206 YYYY= -304.5660 ZZZZ= -101.5779 XXXY= -0.0193 XXXZ= -19.1382 YYYX= -0.0248 YYYZ= -0.0134 ZZZX= -3.8743 ZZZY= -0.0047 XXYY= -119.3553 XXZZ= -80.6326 YYZZ= -70.4530 XXYZ= -0.0061 YYXZ= -5.0606 ZZXY= -0.0020 N-N= 2.275539712212D+02 E-N=-9.969813083471D+02 KE= 2.328303062046D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.806 -0.001 75.077 -6.234 -0.005 46.851 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 -0.002040433 0.002370617 0.001844713 2 1 -0.000449170 0.001133809 -0.001823327 3 6 -0.002527110 0.000683338 0.000462040 4 1 0.000139398 0.000519021 0.000706253 5 1 -0.000643190 0.001548417 0.000386960 6 6 -0.002026894 -0.002365245 0.001859877 7 1 -0.000473218 -0.001144420 -0.001802037 8 6 -0.002533845 -0.000681539 0.000453629 9 1 -0.000641414 -0.001547890 0.000383870 10 1 0.000098468 -0.000528116 0.000715211 11 6 0.004112490 0.002389131 -0.000982927 12 1 0.000646712 -0.000527685 -0.001237868 13 1 0.000828654 -0.000373605 0.000631386 14 6 0.004075646 -0.002356283 -0.001025871 15 1 0.000781246 0.000356844 0.000648580 16 1 0.000652658 0.000523605 -0.001220490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112490 RMS 0.001522098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004904501 RMS 0.001030411 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06656 0.00199 0.00810 0.01048 0.01204 Eigenvalues --- 0.01494 0.01757 0.02045 0.02259 0.02578 Eigenvalues --- 0.02689 0.02741 0.03018 0.03351 0.03449 Eigenvalues --- 0.04142 0.05114 0.05171 0.05756 0.05869 Eigenvalues --- 0.06505 0.06539 0.06646 0.08051 0.11764 Eigenvalues --- 0.14113 0.14201 0.18344 0.34486 0.35285 Eigenvalues --- 0.36907 0.38273 0.38453 0.40067 0.40103 Eigenvalues --- 0.40408 0.40459 0.41037 0.41186 0.51184 Eigenvalues --- 0.51844 0.57014 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D54 D25 1 0.53440 0.53435 -0.16353 0.16340 -0.14979 D4 R16 D28 D1 R3 1 0.14976 -0.14532 -0.13594 0.13592 0.13488 RFO step: Lambda0=5.342598181D-04 Lambda=-7.82835806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01224385 RMS(Int)= 0.00020807 Iteration 2 RMS(Cart)= 0.00015738 RMS(Int)= 0.00012650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00208 0.00000 0.00511 0.00511 2.03556 R2 2.58894 0.00196 0.00000 0.01346 0.01347 2.60241 R3 2.63510 0.00429 0.00000 -0.00280 -0.00278 2.63233 R4 2.02347 0.00059 0.00000 0.00239 0.00239 2.02586 R5 2.03011 0.00145 0.00000 0.00405 0.00405 2.03416 R6 4.17624 0.00488 0.00000 -0.01716 -0.01722 4.15901 R7 4.43897 0.00121 0.00000 0.02610 0.02615 4.46512 R8 2.03045 0.00209 0.00000 0.00512 0.00512 2.03556 R9 2.58897 0.00196 0.00000 0.01344 0.01345 2.60242 R10 2.03012 0.00145 0.00000 0.00405 0.00405 2.03416 R11 2.02347 0.00058 0.00000 0.00238 0.00239 2.02586 R12 4.17484 0.00490 0.00000 -0.01598 -0.01604 4.15879 R13 4.43642 0.00124 0.00000 0.02838 0.02842 4.46484 R14 2.02348 0.00127 0.00000 0.00392 0.00392 2.02740 R15 2.02909 0.00072 0.00000 0.00274 0.00275 2.03184 R16 2.60004 0.00049 0.00000 0.01298 0.01295 2.61299 R17 2.02913 0.00070 0.00000 0.00270 0.00271 2.03184 R18 2.02354 0.00125 0.00000 0.00386 0.00386 2.02740 A1 2.07545 -0.00015 0.00000 -0.00353 -0.00351 2.07194 A2 2.06435 0.00034 0.00000 0.00108 0.00109 2.06543 A3 2.12010 -0.00031 0.00000 -0.00068 -0.00081 2.11929 A4 2.10879 0.00028 0.00000 -0.00313 -0.00353 2.10526 A5 2.09370 -0.00029 0.00000 -0.00773 -0.00811 2.08559 A6 1.77297 0.00114 0.00000 0.01735 0.01737 1.79034 A7 2.00105 -0.00021 0.00000 -0.00800 -0.00833 1.99272 A8 1.49944 -0.00112 0.00000 0.01367 0.01366 1.51310 A9 1.80539 0.00044 0.00000 0.01334 0.01341 1.81880 A10 1.46282 0.00125 0.00000 -0.00764 -0.00765 1.45517 A11 2.06430 0.00034 0.00000 0.00113 0.00113 2.06544 A12 2.12002 -0.00030 0.00000 -0.00061 -0.00075 2.11928 A13 2.07550 -0.00015 0.00000 -0.00358 -0.00356 2.07194 A14 2.09374 -0.00029 0.00000 -0.00778 -0.00815 2.08559 A15 2.10881 0.00028 0.00000 -0.00315 -0.00356 2.10525 A16 1.77320 0.00114 0.00000 0.01719 0.01721 1.79041 A17 2.00104 -0.00021 0.00000 -0.00800 -0.00834 1.99270 A18 1.80513 0.00045 0.00000 0.01358 0.01365 1.81878 A19 1.49932 -0.00112 0.00000 0.01379 0.01378 1.51310 A20 1.46302 0.00125 0.00000 -0.00780 -0.00781 1.45521 A21 1.60169 0.00054 0.00000 0.02467 0.02477 1.62646 A22 1.58842 -0.00057 0.00000 0.01362 0.01366 1.60208 A23 1.90506 0.00015 0.00000 0.00063 0.00057 1.90562 A24 2.01011 0.00005 0.00000 -0.00394 -0.00438 2.00572 A25 2.09389 -0.00041 0.00000 -0.00604 -0.00630 2.08759 A26 2.09004 0.00031 0.00000 -0.00701 -0.00713 2.08291 A27 1.37617 0.00062 0.00000 -0.00703 -0.00710 1.36908 A28 1.90468 0.00017 0.00000 0.00097 0.00090 1.90558 A29 1.58878 -0.00058 0.00000 0.01325 0.01330 1.60207 A30 1.60167 0.00053 0.00000 0.02468 0.02479 1.62645 A31 2.09025 0.00030 0.00000 -0.00720 -0.00732 2.08294 A32 2.09378 -0.00040 0.00000 -0.00592 -0.00619 2.08759 A33 2.01003 0.00005 0.00000 -0.00386 -0.00430 2.00573 A34 1.37575 0.00063 0.00000 -0.00664 -0.00670 1.36904 D1 2.79355 0.00016 0.00000 -0.02567 -0.02559 2.76797 D2 0.09237 0.00080 0.00000 0.02571 0.02562 0.11798 D3 -1.88127 -0.00042 0.00000 0.00033 0.00031 -1.88096 D4 -0.58224 -0.00040 0.00000 -0.04099 -0.04091 -0.62315 D5 2.99976 0.00025 0.00000 0.01039 0.01029 3.01005 D6 1.02612 -0.00097 0.00000 -0.01499 -0.01501 1.01111 D7 0.00048 -0.00001 0.00000 -0.00046 -0.00046 0.00002 D8 2.90897 -0.00062 0.00000 -0.01596 -0.01600 2.89297 D9 -2.90835 0.00061 0.00000 0.01536 0.01540 -2.89295 D10 0.00013 -0.00001 0.00000 -0.00014 -0.00014 0.00000 D11 2.13468 0.00053 0.00000 0.02285 0.02273 2.15741 D12 -1.42540 -0.00011 0.00000 -0.02599 -0.02596 -1.45135 D13 0.37091 -0.00014 0.00000 -0.00535 -0.00541 0.36551 D14 -0.88251 0.00042 0.00000 0.01040 0.01042 -0.87209 D15 -3.01397 0.00030 0.00000 0.01240 0.01250 -3.00147 D16 1.25827 0.00026 0.00000 0.01485 0.01484 1.27311 D17 1.22318 0.00053 0.00000 0.01055 0.01058 1.23376 D18 -0.90828 0.00041 0.00000 0.01255 0.01265 -0.89563 D19 -2.91923 0.00036 0.00000 0.01500 0.01499 -2.90423 D20 -3.06362 0.00007 0.00000 0.00586 0.00582 -3.05781 D21 1.08810 -0.00005 0.00000 0.00787 0.00789 1.09600 D22 -0.92284 -0.00010 0.00000 0.01032 0.01023 -0.91261 D23 -0.86099 -0.00029 0.00000 0.01968 0.01968 -0.84131 D24 -2.99999 -0.00024 0.00000 -0.01020 -0.01010 -3.01009 D25 0.58188 0.00041 0.00000 0.04138 0.04130 0.62317 D26 -1.02649 0.00098 0.00000 0.01534 0.01536 -1.01113 D27 -0.09295 -0.00080 0.00000 -0.02519 -0.02509 -0.11804 D28 -2.79427 -0.00014 0.00000 0.02639 0.02631 -2.76796 D29 1.88054 0.00043 0.00000 0.00035 0.00038 1.88092 D30 -2.13493 -0.00053 0.00000 -0.02266 -0.02254 -2.15747 D31 1.42501 0.00012 0.00000 0.02638 0.02634 1.45135 D32 -0.37096 0.00014 0.00000 0.00542 0.00548 -0.36549 D33 -1.25873 -0.00026 0.00000 -0.01455 -0.01453 -1.27326 D34 3.01345 -0.00030 0.00000 -0.01202 -0.01212 3.00133 D35 0.88228 -0.00043 0.00000 -0.01030 -0.01032 0.87196 D36 0.92242 0.00010 0.00000 -0.01003 -0.00995 0.91247 D37 -1.08859 0.00006 0.00000 -0.00751 -0.00754 -1.09612 D38 3.06344 -0.00007 0.00000 -0.00578 -0.00574 3.05769 D39 2.91876 -0.00036 0.00000 -0.01469 -0.01468 2.90408 D40 0.90775 -0.00041 0.00000 -0.01216 -0.01227 0.89548 D41 -1.22341 -0.00053 0.00000 -0.01044 -0.01048 -1.23389 D42 0.86067 0.00029 0.00000 -0.01948 -0.01948 0.84119 D43 -0.37412 0.00020 0.00000 0.00485 0.00491 -0.36921 D44 -1.98734 -0.00012 0.00000 -0.02869 -0.02865 -2.01599 D45 1.59515 0.00010 0.00000 0.01232 0.01223 1.60738 D46 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00008 D47 1.79308 -0.00047 0.00000 0.01361 0.01353 1.80661 D48 -1.81059 -0.00058 0.00000 -0.02885 -0.02879 -1.83939 D49 1.81131 0.00058 0.00000 0.02833 0.02828 1.83959 D50 -2.67898 0.00011 0.00000 0.04205 0.04191 -2.63707 D51 0.00053 0.00000 0.00000 -0.00041 -0.00041 0.00012 D52 -1.79241 0.00047 0.00000 -0.01415 -0.01407 -1.80647 D53 0.00049 0.00000 0.00000 -0.00043 -0.00043 0.00005 D54 2.68000 -0.00011 0.00000 -0.04289 -0.04275 2.63725 D55 0.37409 -0.00020 0.00000 -0.00479 -0.00486 0.36923 D56 -1.59501 -0.00011 0.00000 -0.01238 -0.01230 -1.60731 D57 1.98745 0.00012 0.00000 0.02859 0.02855 2.01600 Item Value Threshold Converged? Maximum Force 0.004905 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.056514 0.001800 NO RMS Displacement 0.012249 0.001200 NO Predicted change in Energy=-1.294935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308779 0.695521 -0.284953 2 1 0 -1.849088 1.206420 -1.064281 3 6 0 -0.422957 1.414268 0.486558 4 1 0 -0.130102 1.060018 1.455070 5 1 0 -0.367234 2.483218 0.372763 6 6 0 -1.307748 -0.697446 -0.284867 7 1 0 -1.847285 -1.209243 -1.064140 8 6 0 -0.420851 -1.414774 0.486737 9 1 0 -0.363568 -2.483659 0.373102 10 1 0 -0.128543 -1.059968 1.455209 11 6 0 1.530719 -0.690292 -0.227231 12 1 0 1.454815 -1.220567 -1.156782 13 1 0 2.049705 -1.216687 0.553553 14 6 0 1.529727 0.692444 -0.227418 15 1 0 2.047990 1.219818 0.553186 16 1 0 1.452949 1.222354 -1.157105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077174 0.000000 3 C 1.377138 2.117109 0.000000 4 H 2.133030 3.053436 1.072041 0.000000 5 H 2.124843 2.427179 1.076433 1.803640 0.000000 6 C 1.392967 2.127261 2.416048 2.739144 3.381370 7 H 2.127262 2.415664 3.363954 3.800615 4.229599 8 C 2.416044 3.363953 2.829043 2.673350 3.900027 9 H 3.381367 4.229601 3.900031 3.712521 4.966879 10 H 2.739135 3.800608 2.673352 2.119987 3.712524 11 C 3.160152 3.965005 2.958973 2.941436 3.746116 12 H 3.474037 4.100561 3.628905 3.812453 4.401976 13 H 3.954623 4.867178 3.611159 3.278365 4.423073 14 C 2.839091 3.518650 2.200856 2.391842 2.676855 15 H 3.499324 4.219431 2.479482 2.362841 2.731674 16 H 2.943696 3.303380 2.501496 3.058735 2.691346 6 7 8 9 10 6 C 0.000000 7 H 1.077173 0.000000 8 C 1.377142 2.117115 0.000000 9 H 2.124843 2.427183 1.076434 0.000000 10 H 2.133028 3.053436 1.072039 1.803632 0.000000 11 C 2.839061 3.518613 2.200739 2.676731 2.391739 12 H 2.943747 3.303419 2.501399 2.691183 3.058645 13 H 3.499293 4.219421 2.479385 2.731606 2.362690 14 C 3.160119 3.964936 2.958908 3.746040 2.941434 15 H 3.954644 4.867159 3.611186 4.423097 3.278470 16 H 3.473885 4.100347 3.628745 4.401795 3.812386 11 12 13 14 15 11 C 0.000000 12 H 1.072855 0.000000 13 H 1.075203 1.810844 0.000000 14 C 1.382736 2.128130 2.127222 0.000000 15 H 2.127237 3.038309 2.436505 1.075203 0.000000 16 H 2.128127 2.442921 3.038320 1.072855 1.810849 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 1.306745 -0.696327 -0.284661 2 1 0 1.847066 -1.207608 -1.063729 3 6 0 0.420173 -1.414486 0.486539 4 1 0 0.127134 -1.059989 1.454904 5 1 0 0.363854 -2.483410 0.372797 6 6 0 1.306552 0.696640 -0.284675 7 1 0 1.846716 1.208056 -1.063763 8 6 0 0.419770 1.414558 0.486513 9 1 0 0.363177 2.483469 0.372777 10 1 0 0.126851 1.059997 1.454890 11 6 0 -1.531942 0.691198 -0.228204 12 1 0 -1.455338 1.221360 -1.157762 13 1 0 -2.050932 1.217962 0.552329 14 6 0 -1.531782 -0.691538 -0.228291 15 1 0 -2.050683 -1.218543 0.552137 16 1 0 -1.454942 -1.221561 -1.157908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431482 3.5995421 2.3375728 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9664053368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\{hf631GdTSDielsalder}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000608 0.000298 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19589715. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879605361 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0006 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 -0.000149470 -0.000226195 -0.000090513 2 1 -0.000027287 0.000010066 -0.000004318 3 6 0.000269196 0.000090817 0.000004113 4 1 -0.000044013 0.000056577 0.000059709 5 1 -0.000011383 0.000027590 0.000016646 6 6 -0.000148898 0.000226234 -0.000089203 7 1 -0.000028257 -0.000010265 -0.000003527 8 6 0.000264831 -0.000092678 0.000005748 9 1 -0.000010748 -0.000027460 0.000015986 10 1 -0.000046230 -0.000056313 0.000061384 11 6 -0.000146816 -0.000297324 0.000009229 12 1 0.000053877 -0.000012636 -0.000012354 13 1 0.000062338 0.000011602 0.000014138 14 6 -0.000152040 0.000298544 0.000009638 15 1 0.000058665 -0.000012097 0.000015672 16 1 0.000056233 0.000013536 -0.000012347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298544 RMS 0.000110066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298626 RMS 0.000049014 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06814 0.00199 0.00812 0.01048 0.01204 Eigenvalues --- 0.01498 0.01757 0.02054 0.02258 0.02578 Eigenvalues --- 0.02688 0.02746 0.03025 0.03351 0.03459 Eigenvalues --- 0.04142 0.05134 0.05170 0.05758 0.05867 Eigenvalues --- 0.06501 0.06542 0.06644 0.08050 0.11771 Eigenvalues --- 0.14111 0.14198 0.18342 0.34485 0.35282 Eigenvalues --- 0.36890 0.38271 0.38439 0.40066 0.40104 Eigenvalues --- 0.40408 0.40457 0.41037 0.41185 0.51165 Eigenvalues --- 0.51842 0.56976 Eigenvectors required to have negative eigenvalues: R6 R12 D50 D54 D25 1 -0.53283 -0.53268 0.16401 -0.16398 0.15060 D4 R16 D28 D1 R3 1 -0.15055 0.14684 0.13662 -0.13656 -0.13513 RFO step: Lambda0=6.666046804D-07 Lambda=-1.02902940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072963 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 0.00002 0.00000 0.00006 0.00006 2.03563 R2 2.60241 0.00026 0.00000 0.00012 0.00012 2.60253 R3 2.63233 -0.00004 0.00000 0.00014 0.00014 2.63246 R4 2.02586 0.00002 0.00000 0.00009 0.00009 2.02595 R5 2.03416 0.00003 0.00000 0.00007 0.00007 2.03423 R6 4.15901 -0.00004 0.00000 0.00226 0.00226 4.16128 R7 4.46512 0.00001 0.00000 0.00052 0.00052 4.46564 R8 2.03556 0.00002 0.00000 0.00006 0.00006 2.03563 R9 2.60242 0.00026 0.00000 0.00011 0.00011 2.60253 R10 2.03416 0.00003 0.00000 0.00006 0.00006 2.03423 R11 2.02586 0.00002 0.00000 0.00009 0.00009 2.02595 R12 4.15879 -0.00004 0.00000 0.00245 0.00245 4.16125 R13 4.46484 0.00001 0.00000 0.00078 0.00078 4.46562 R14 2.02740 0.00001 0.00000 0.00003 0.00003 2.02743 R15 2.03184 0.00004 0.00000 0.00008 0.00008 2.03192 R16 2.61299 0.00030 0.00000 0.00008 0.00008 2.61307 R17 2.03184 0.00004 0.00000 0.00008 0.00008 2.03192 R18 2.02740 0.00001 0.00000 0.00003 0.00003 2.02743 A1 2.07194 -0.00001 0.00000 -0.00022 -0.00022 2.07172 A2 2.06543 -0.00002 0.00000 -0.00031 -0.00031 2.06513 A3 2.11929 0.00003 0.00000 0.00055 0.00055 2.11984 A4 2.10526 -0.00001 0.00000 0.00022 0.00022 2.10547 A5 2.08559 0.00002 0.00000 -0.00009 -0.00009 2.08551 A6 1.79034 -0.00001 0.00000 0.00002 0.00002 1.79036 A7 1.99272 -0.00002 0.00000 -0.00016 -0.00016 1.99256 A8 1.51310 0.00002 0.00000 -0.00019 -0.00019 1.51291 A9 1.81880 0.00001 0.00000 0.00025 0.00025 1.81905 A10 1.45517 -0.00001 0.00000 0.00070 0.00070 1.45588 A11 2.06544 -0.00002 0.00000 -0.00031 -0.00031 2.06513 A12 2.11928 0.00003 0.00000 0.00056 0.00056 2.11984 A13 2.07194 -0.00001 0.00000 -0.00022 -0.00022 2.07172 A14 2.08559 0.00002 0.00000 -0.00008 -0.00008 2.08551 A15 2.10525 -0.00001 0.00000 0.00022 0.00022 2.10547 A16 1.79041 -0.00001 0.00000 -0.00005 -0.00005 1.79036 A17 1.99270 -0.00002 0.00000 -0.00015 -0.00015 1.99255 A18 1.81878 0.00001 0.00000 0.00027 0.00027 1.81905 A19 1.51310 0.00002 0.00000 -0.00018 -0.00019 1.51291 A20 1.45521 -0.00001 0.00000 0.00066 0.00066 1.45587 A21 1.62646 0.00002 0.00000 -0.00013 -0.00013 1.62633 A22 1.60208 0.00001 0.00000 -0.00014 -0.00014 1.60195 A23 1.90562 0.00001 0.00000 0.00012 0.00012 1.90575 A24 2.00572 0.00000 0.00000 0.00010 0.00010 2.00582 A25 2.08759 -0.00001 0.00000 0.00031 0.00031 2.08790 A26 2.08291 0.00000 0.00000 -0.00033 -0.00033 2.08258 A27 1.36908 0.00000 0.00000 0.00059 0.00059 1.36967 A28 1.90558 0.00001 0.00000 0.00015 0.00015 1.90574 A29 1.60207 0.00001 0.00000 -0.00013 -0.00013 1.60195 A30 1.62645 0.00002 0.00000 -0.00013 -0.00013 1.62633 A31 2.08294 0.00000 0.00000 -0.00036 -0.00036 2.08258 A32 2.08759 -0.00001 0.00000 0.00031 0.00031 2.08790 A33 2.00573 0.00000 0.00000 0.00009 0.00009 2.00582 A34 1.36904 0.00000 0.00000 0.00062 0.00062 1.36966 D1 2.76797 -0.00003 0.00000 -0.00043 -0.00043 2.76754 D2 0.11798 0.00001 0.00000 -0.00031 -0.00031 0.11768 D3 -1.88096 -0.00002 0.00000 -0.00059 -0.00059 -1.88155 D4 -0.62315 -0.00004 0.00000 -0.00036 -0.00036 -0.62351 D5 3.01005 0.00000 0.00000 -0.00024 -0.00024 3.00981 D6 1.01111 -0.00002 0.00000 -0.00052 -0.00052 1.01059 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.89297 0.00000 0.00000 0.00008 0.00008 2.89305 D9 -2.89295 0.00000 0.00000 -0.00009 -0.00009 -2.89304 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15741 0.00000 0.00000 -0.00056 -0.00056 2.15685 D12 -1.45135 -0.00002 0.00000 -0.00067 -0.00067 -1.45202 D13 0.36551 0.00000 0.00000 -0.00048 -0.00048 0.36502 D14 -0.87209 0.00003 0.00000 0.00080 0.00080 -0.87129 D15 -3.00147 0.00003 0.00000 0.00121 0.00121 -3.00027 D16 1.27311 0.00003 0.00000 0.00114 0.00114 1.27424 D17 1.23376 0.00002 0.00000 0.00098 0.00098 1.23474 D18 -0.89563 0.00002 0.00000 0.00139 0.00139 -0.89424 D19 -2.90423 0.00002 0.00000 0.00132 0.00132 -2.90292 D20 -3.05781 0.00001 0.00000 0.00078 0.00078 -3.05702 D21 1.09600 0.00000 0.00000 0.00119 0.00119 1.09718 D22 -0.91261 0.00000 0.00000 0.00111 0.00111 -0.91149 D23 -0.84131 0.00002 0.00000 0.00100 0.00101 -0.84031 D24 -3.01009 0.00000 0.00000 0.00028 0.00028 -3.00981 D25 0.62317 0.00004 0.00000 0.00034 0.00034 0.62352 D26 -1.01113 0.00002 0.00000 0.00054 0.00054 -1.01059 D27 -0.11804 -0.00001 0.00000 0.00036 0.00036 -0.11768 D28 -2.76796 0.00003 0.00000 0.00043 0.00043 -2.76753 D29 1.88092 0.00002 0.00000 0.00062 0.00062 1.88154 D30 -2.15747 0.00000 0.00000 0.00061 0.00061 -2.15686 D31 1.45135 0.00002 0.00000 0.00066 0.00066 1.45202 D32 -0.36549 0.00000 0.00000 0.00046 0.00046 -0.36502 D33 -1.27326 -0.00003 0.00000 -0.00099 -0.00099 -1.27425 D34 3.00133 -0.00003 0.00000 -0.00107 -0.00107 3.00026 D35 0.87196 -0.00003 0.00000 -0.00068 -0.00068 0.87128 D36 0.91247 0.00000 0.00000 -0.00099 -0.00099 0.91149 D37 -1.09612 0.00000 0.00000 -0.00106 -0.00106 -1.09719 D38 3.05769 -0.00001 0.00000 -0.00067 -0.00067 3.05702 D39 2.90408 -0.00002 0.00000 -0.00117 -0.00117 2.90291 D40 0.89548 -0.00002 0.00000 -0.00125 -0.00125 0.89423 D41 -1.23389 -0.00002 0.00000 -0.00086 -0.00086 -1.23474 D42 0.84119 -0.00002 0.00000 -0.00088 -0.00089 0.84030 D43 -0.36921 0.00000 0.00000 0.00049 0.00049 -0.36872 D44 -2.01599 -0.00002 0.00000 0.00069 0.00069 -2.01530 D45 1.60738 0.00002 0.00000 0.00045 0.00045 1.60784 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 1.80661 0.00001 0.00000 -0.00031 -0.00031 1.80630 D48 -1.83939 -0.00002 0.00000 -0.00019 -0.00019 -1.83957 D49 1.83959 0.00002 0.00000 0.00000 0.00000 1.83959 D50 -2.63707 0.00003 0.00000 -0.00023 -0.00023 -2.63730 D51 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D52 -1.80647 -0.00001 0.00000 0.00018 0.00018 -1.80629 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 2.63725 -0.00003 0.00000 0.00007 0.00007 2.63731 D55 0.36923 0.00000 0.00000 -0.00051 -0.00051 0.36872 D56 -1.60731 -0.00002 0.00000 -0.00052 -0.00052 -1.60783 D57 2.01600 0.00002 0.00000 -0.00070 -0.00070 2.01530 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002903 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.812098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309143 0.695543 -0.284612 2 1 0 -1.849862 1.206154 -1.063891 3 6 0 -0.423324 1.414977 0.486374 4 1 0 -0.130125 1.061554 1.455134 5 1 0 -0.367978 2.483911 0.371921 6 6 0 -1.308126 -0.697495 -0.284493 7 1 0 -1.848097 -1.209029 -1.063686 8 6 0 -0.421258 -1.415503 0.486617 9 1 0 -0.364351 -2.484375 0.372348 10 1 0 -0.128580 -1.061488 1.455318 11 6 0 1.531485 -0.690296 -0.227413 12 1 0 1.455809 -1.220823 -1.156855 13 1 0 2.050275 -1.216432 0.553737 14 6 0 1.530484 0.692483 -0.227538 15 1 0 2.048510 1.219513 0.553516 16 1 0 1.454030 1.222733 -1.157074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077208 0.000000 3 C 1.377200 2.117059 0.000000 4 H 2.133252 3.053505 1.072086 0.000000 5 H 2.124874 2.426973 1.076468 1.803614 0.000000 6 C 1.393038 2.127162 2.416537 2.740118 3.381731 7 H 2.127162 2.415183 3.364234 3.801504 4.229600 8 C 2.416536 3.364234 2.830481 2.675556 3.901464 9 H 3.381731 4.229601 3.901464 3.714957 4.968287 10 H 2.740117 3.801503 2.675557 2.123043 3.714958 11 C 3.161169 3.966072 2.960228 2.942940 3.747366 12 H 3.475374 4.101990 3.630260 3.814043 4.403227 13 H 3.955270 4.867926 3.612138 3.279616 4.424199 14 C 2.840202 3.519954 2.202052 2.392743 2.678193 15 H 3.500120 4.220603 2.480460 2.363116 2.733330 16 H 2.945206 3.305246 2.502466 3.059274 2.692230 6 7 8 9 10 6 C 0.000000 7 H 1.077208 0.000000 8 C 1.377201 2.117060 0.000000 9 H 2.124874 2.426974 1.076468 0.000000 10 H 2.133252 3.053504 1.072086 1.803613 0.000000 11 C 2.840194 3.519945 2.202038 2.678176 2.392736 12 H 2.945204 3.305241 2.502455 2.692213 3.059269 13 H 3.500112 4.220594 2.480445 2.733313 2.363105 14 C 3.161169 3.966068 2.960222 3.747357 2.942943 15 H 3.955273 4.867926 3.612137 4.424195 3.279624 16 H 3.475367 4.101979 3.630250 4.403214 3.814042 11 12 13 14 15 11 C 0.000000 12 H 1.072869 0.000000 13 H 1.075247 1.810949 0.000000 14 C 1.382779 2.128367 2.127094 0.000000 15 H 2.127095 3.038405 2.435945 1.075248 0.000000 16 H 2.128368 2.443557 3.038406 1.072869 1.810949 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 1.306971 -0.696505 -0.284589 2 1 0 1.847484 -1.207570 -1.063713 3 6 0 0.420478 -1.415238 0.486277 4 1 0 0.127333 -1.061522 1.454946 5 1 0 0.364389 -2.484141 0.371903 6 6 0 1.306952 0.696534 -0.284590 7 1 0 1.847451 1.207613 -1.063715 8 6 0 0.420440 1.415243 0.486276 9 1 0 0.364323 2.484146 0.371904 10 1 0 0.127310 1.061521 1.454947 11 6 0 -1.532675 0.691374 -0.228094 12 1 0 -1.456427 1.221767 -1.157566 13 1 0 -2.051248 1.217949 0.552904 14 6 0 -1.532664 -0.691405 -0.228100 15 1 0 -2.051229 -1.217996 0.552893 16 1 0 -1.456399 -1.221790 -1.157575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410456 3.5970793 2.3357477 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9151100316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\final project\{hf631GdTSDielsalder}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000080 0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19589715. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879605593 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0006 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 -0.000001062 0.000008680 0.000006975 2 1 0.000000942 0.000000521 -0.000000549 3 6 -0.000014410 0.000001605 0.000001124 4 1 -0.000000827 0.000003878 -0.000002415 5 1 0.000000724 -0.000000108 -0.000001205 6 6 -0.000001140 -0.000008792 0.000007214 7 1 0.000000920 -0.000000513 -0.000000535 8 6 -0.000014940 -0.000001751 0.000001140 9 1 0.000000650 0.000000173 -0.000001306 10 1 -0.000000813 -0.000003746 -0.000002269 11 6 0.000014939 0.000013779 -0.000004763 12 1 0.000001618 0.000000346 0.000001333 13 1 -0.000001077 0.000000142 -0.000000805 14 6 0.000014199 -0.000013710 -0.000004473 15 1 -0.000001497 -0.000000194 -0.000000713 16 1 0.000001775 -0.000000310 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014940 RMS 0.000005778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013996 RMS 0.000002697 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07053 0.00200 0.00817 0.01048 0.01204 Eigenvalues --- 0.01516 0.01757 0.02056 0.02259 0.02578 Eigenvalues --- 0.02688 0.02745 0.03039 0.03351 0.03452 Eigenvalues --- 0.04142 0.05094 0.05170 0.05745 0.05867 Eigenvalues --- 0.06496 0.06539 0.06644 0.08050 0.11776 Eigenvalues --- 0.14110 0.14198 0.18342 0.34485 0.35282 Eigenvalues --- 0.36915 0.38271 0.38446 0.40066 0.40105 Eigenvalues --- 0.40408 0.40457 0.41037 0.41186 0.51164 Eigenvalues --- 0.51842 0.56979 Eigenvectors required to have negative eigenvalues: R12 R6 D50 D54 R16 1 -0.53689 -0.53605 0.16133 -0.16055 0.14756 D25 D4 R3 D28 D1 1 0.14475 -0.14458 -0.13575 0.13202 -0.13189 RFO step: Lambda0=6.263735447D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R2 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R3 2.63246 0.00001 0.00000 -0.00002 -0.00002 2.63244 R4 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 R5 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R6 4.16128 0.00001 0.00000 -0.00010 -0.00010 4.16117 R7 4.46564 0.00000 0.00000 -0.00003 -0.00003 4.46561 R8 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R9 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R10 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R11 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 R12 4.16125 0.00001 0.00000 -0.00008 -0.00008 4.16117 R13 4.46562 0.00000 0.00000 -0.00002 -0.00002 4.46561 R14 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R15 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R16 2.61307 -0.00001 0.00000 0.00002 0.00002 2.61310 R17 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R18 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 A1 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A2 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06512 A3 2.11984 0.00000 0.00000 0.00001 0.00001 2.11985 A4 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10547 A5 2.08551 0.00000 0.00000 -0.00002 -0.00002 2.08548 A6 1.79036 0.00000 0.00000 0.00006 0.00006 1.79042 A7 1.99256 0.00000 0.00000 -0.00002 -0.00002 1.99254 A8 1.51291 0.00000 0.00000 0.00005 0.00005 1.51295 A9 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A10 1.45588 0.00000 0.00000 -0.00002 -0.00002 1.45586 A11 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06512 A12 2.11984 0.00000 0.00000 0.00001 0.00001 2.11985 A13 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A14 2.08551 0.00000 0.00000 -0.00002 -0.00002 2.08548 A15 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A16 1.79036 0.00000 0.00000 0.00006 0.00006 1.79042 A17 1.99255 0.00000 0.00000 -0.00002 -0.00002 1.99254 A18 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A19 1.51291 0.00000 0.00000 0.00004 0.00004 1.51295 A20 1.45587 0.00000 0.00000 -0.00001 -0.00001 1.45586 A21 1.62633 0.00000 0.00000 0.00007 0.00007 1.62640 A22 1.60195 0.00000 0.00000 0.00002 0.00002 1.60196 A23 1.90575 0.00000 0.00000 0.00001 0.00001 1.90576 A24 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A25 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A26 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A27 1.36967 0.00000 0.00000 0.00001 0.00001 1.36968 A28 1.90574 0.00000 0.00000 0.00002 0.00002 1.90575 A29 1.60195 0.00000 0.00000 0.00001 0.00001 1.60196 A30 1.62633 0.00000 0.00000 0.00007 0.00007 1.62640 A31 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A32 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A33 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A34 1.36966 0.00000 0.00000 0.00001 0.00001 1.36968 D1 2.76754 0.00000 0.00000 -0.00011 -0.00011 2.76743 D2 0.11768 0.00000 0.00000 0.00000 0.00000 0.11768 D3 -1.88155 0.00000 0.00000 -0.00002 -0.00002 -1.88156 D4 -0.62351 0.00000 0.00000 -0.00017 -0.00017 -0.62368 D5 3.00981 0.00000 0.00000 -0.00006 -0.00006 3.00975 D6 1.01059 0.00000 0.00000 -0.00008 -0.00008 1.01051 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89298 D9 -2.89304 0.00000 0.00000 0.00006 0.00006 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15685 0.00000 0.00000 0.00008 0.00008 2.15693 D12 -1.45202 0.00000 0.00000 -0.00003 -0.00003 -1.45205 D13 0.36502 0.00000 0.00000 -0.00002 -0.00002 0.36500 D14 -0.87129 0.00000 0.00000 0.00006 0.00006 -0.87122 D15 -3.00027 0.00000 0.00000 0.00007 0.00007 -3.00020 D16 1.27424 0.00000 0.00000 0.00008 0.00008 1.27432 D17 1.23474 0.00000 0.00000 0.00007 0.00007 1.23481 D18 -0.89424 0.00000 0.00000 0.00008 0.00008 -0.89416 D19 -2.90292 0.00000 0.00000 0.00009 0.00009 -2.90282 D20 -3.05702 0.00000 0.00000 0.00007 0.00007 -3.05696 D21 1.09718 0.00000 0.00000 0.00007 0.00007 1.09725 D22 -0.91149 0.00000 0.00000 0.00009 0.00009 -0.91141 D23 -0.84031 0.00000 0.00000 0.00009 0.00009 -0.84022 D24 -3.00981 0.00000 0.00000 0.00006 0.00006 -3.00975 D25 0.62352 0.00000 0.00000 0.00017 0.00017 0.62368 D26 -1.01059 0.00000 0.00000 0.00008 0.00008 -1.01051 D27 -0.11768 0.00000 0.00000 0.00000 0.00000 -0.11768 D28 -2.76753 0.00000 0.00000 0.00011 0.00011 -2.76743 D29 1.88154 0.00000 0.00000 0.00002 0.00002 1.88156 D30 -2.15686 0.00000 0.00000 -0.00007 -0.00007 -2.15693 D31 1.45202 0.00000 0.00000 0.00003 0.00003 1.45205 D32 -0.36502 0.00000 0.00000 0.00002 0.00002 -0.36500 D33 -1.27425 0.00000 0.00000 -0.00008 -0.00008 -1.27433 D34 3.00026 0.00000 0.00000 -0.00007 -0.00007 3.00019 D35 0.87128 0.00000 0.00000 -0.00006 -0.00006 0.87122 D36 0.91149 0.00000 0.00000 -0.00008 -0.00008 0.91140 D37 -1.09719 0.00000 0.00000 -0.00007 -0.00007 -1.09726 D38 3.05702 0.00000 0.00000 -0.00007 -0.00007 3.05695 D39 2.90291 0.00000 0.00000 -0.00009 -0.00009 2.90282 D40 0.89423 0.00000 0.00000 -0.00008 -0.00008 0.89416 D41 -1.23474 0.00000 0.00000 -0.00007 -0.00007 -1.23482 D42 0.84030 0.00000 0.00000 -0.00008 -0.00008 0.84022 D43 -0.36872 0.00000 0.00000 0.00002 0.00002 -0.36869 D44 -2.01530 0.00000 0.00000 -0.00006 -0.00006 -2.01536 D45 1.60784 0.00000 0.00000 0.00004 0.00004 1.60788 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 1.80630 0.00000 0.00000 0.00002 0.00002 1.80632 D48 -1.83957 0.00000 0.00000 -0.00009 -0.00009 -1.83967 D49 1.83959 0.00000 0.00000 0.00009 0.00009 1.83967 D50 -2.63730 0.00000 0.00000 0.00011 0.00011 -2.63719 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -1.80629 0.00000 0.00000 -0.00002 -0.00002 -1.80632 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.63731 0.00000 0.00000 -0.00012 -0.00012 2.63720 D55 0.36872 0.00000 0.00000 -0.00002 -0.00002 0.36869 D56 -1.60783 0.00000 0.00000 -0.00005 -0.00005 -1.60788 D57 2.01530 0.00000 0.00000 0.00006 0.00006 2.01536 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.725539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3772 -DE/DX = 0.0 ! ! R3 R(1,6) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0721 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0765 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2021 -DE/DX = 0.0 ! ! R7 R(4,15) 2.3631 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3772 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0765 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0721 -DE/DX = 0.0 ! ! R12 R(8,11) 2.202 -DE/DX = 0.0 ! ! R13 R(10,13) 2.3631 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0729 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0752 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3828 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0752 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7007 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.323 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.4579 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.6347 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.4906 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.5799 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.165 -DE/DX = 0.0 ! ! A8 A(4,3,14) 86.6831 -DE/DX = 0.0 ! ! A9 A(5,3,14) 104.2241 -DE/DX = 0.0 ! ! A10 A(3,4,15) 83.4156 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.323 -DE/DX = 0.0 ! ! A12 A(1,6,8) 121.4578 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.7007 -DE/DX = 0.0 ! ! A14 A(6,8,9) 119.4906 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.6346 -DE/DX = 0.0 ! ! A16 A(6,8,11) 102.5801 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.1649 -DE/DX = 0.0 ! ! A18 A(9,8,11) 104.2238 -DE/DX = 0.0 ! ! A19 A(10,8,11) 86.6835 -DE/DX = 0.0 ! ! A20 A(8,10,13) 83.4153 -DE/DX = 0.0 ! ! A21 A(8,11,12) 93.1819 -DE/DX = 0.0 ! ! A22 A(8,11,13) 91.7847 -DE/DX = 0.0 ! ! A23 A(8,11,14) 109.1912 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.9251 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.6279 -DE/DX = 0.0 ! ! A26 A(13,11,14) 119.3229 -DE/DX = 0.0 ! ! A27 A(10,13,11) 78.4761 -DE/DX = 0.0 ! ! A28 A(3,14,11) 109.1907 -DE/DX = 0.0 ! ! A29 A(3,14,15) 91.7848 -DE/DX = 0.0 ! ! A30 A(3,14,16) 93.1817 -DE/DX = 0.0 ! ! A31 A(11,14,15) 119.323 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.6279 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.9251 -DE/DX = 0.0 ! ! A34 A(4,15,14) 78.4759 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 158.5683 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 6.7424 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -107.8047 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.7246 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 172.4495 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 57.9024 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 165.7593 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -165.7592 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,4,15) 123.5781 -DE/DX = 0.0 ! ! D12 D(5,3,4,15) -83.1945 -DE/DX = 0.0 ! ! D13 D(14,3,4,15) 20.9143 -DE/DX = 0.0 ! ! D14 D(1,3,14,11) -49.921 -DE/DX = 0.0 ! ! D15 D(1,3,14,15) -171.9026 -DE/DX = 0.0 ! ! D16 D(1,3,14,16) 73.0087 -DE/DX = 0.0 ! ! D17 D(4,3,14,11) 70.7454 -DE/DX = 0.0 ! ! D18 D(4,3,14,15) -51.2361 -DE/DX = 0.0 ! ! D19 D(4,3,14,16) -166.3248 -DE/DX = 0.0 ! ! D20 D(5,3,14,11) -175.1545 -DE/DX = 0.0 ! ! D21 D(5,3,14,15) 62.8639 -DE/DX = 0.0 ! ! D22 D(5,3,14,16) -52.2248 -DE/DX = 0.0 ! ! D23 D(3,4,15,14) -48.1461 -DE/DX = 0.0 ! ! D24 D(1,6,8,9) -172.4497 -DE/DX = 0.0 ! ! D25 D(1,6,8,10) 35.7249 -DE/DX = 0.0 ! ! D26 D(1,6,8,11) -57.9026 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) -6.7426 -DE/DX = 0.0 ! ! D28 D(7,6,8,10) -158.568 -DE/DX = 0.0 ! ! D29 D(7,6,8,11) 107.8044 -DE/DX = 0.0 ! ! D30 D(6,8,10,13) -123.5787 -DE/DX = 0.0 ! ! D31 D(9,8,10,13) 83.1943 -DE/DX = 0.0 ! ! D32 D(11,8,10,13) -20.9143 -DE/DX = 0.0 ! ! D33 D(6,8,11,12) -73.009 -DE/DX = 0.0 ! ! D34 D(6,8,11,13) 171.9023 -DE/DX = 0.0 ! ! D35 D(6,8,11,14) 49.9208 -DE/DX = 0.0 ! ! D36 D(9,8,11,12) 52.2245 -DE/DX = 0.0 ! ! D37 D(9,8,11,13) -62.8642 -DE/DX = 0.0 ! ! D38 D(9,8,11,14) 175.1543 -DE/DX = 0.0 ! ! D39 D(10,8,11,12) 166.3245 -DE/DX = 0.0 ! ! D40 D(10,8,11,13) 51.2358 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) -70.7457 -DE/DX = 0.0 ! ! D42 D(8,10,13,11) 48.1457 -DE/DX = 0.0 ! ! D43 D(8,11,13,10) -21.1259 -DE/DX = 0.0 ! ! D44 D(12,11,13,10) -115.4683 -DE/DX = 0.0 ! ! D45 D(14,11,13,10) 92.1222 -DE/DX = 0.0 ! ! D46 D(8,11,14,3) 0.0002 -DE/DX = 0.0 ! ! D47 D(8,11,14,15) 103.4932 -DE/DX = 0.0 ! ! D48 D(8,11,14,16) -105.3998 -DE/DX = 0.0 ! ! D49 D(12,11,14,3) 105.4006 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -151.1063 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0006 -DE/DX = 0.0 ! ! D52 D(13,11,14,3) -103.493 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 151.107 -DE/DX = 0.0 ! ! D55 D(3,14,15,4) 21.1259 -DE/DX = 0.0 ! ! D56 D(11,14,15,4) -92.1218 -DE/DX = 0.0 ! ! D57 D(16,14,15,4) 115.4682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309143 0.695543 -0.284612 2 1 0 -1.849862 1.206154 -1.063891 3 6 0 -0.423324 1.414977 0.486374 4 1 0 -0.130125 1.061554 1.455134 5 1 0 -0.367978 2.483911 0.371921 6 6 0 -1.308126 -0.697495 -0.284493 7 1 0 -1.848097 -1.209029 -1.063686 8 6 0 -0.421258 -1.415503 0.486617 9 1 0 -0.364351 -2.484375 0.372348 10 1 0 -0.128580 -1.061488 1.455318 11 6 0 1.531485 -0.690296 -0.227413 12 1 0 1.455809 -1.220823 -1.156855 13 1 0 2.050275 -1.216432 0.553737 14 6 0 1.530484 0.692483 -0.227538 15 1 0 2.048510 1.219513 0.553516 16 1 0 1.454030 1.222733 -1.157074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077208 0.000000 3 C 1.377200 2.117059 0.000000 4 H 2.133252 3.053505 1.072086 0.000000 5 H 2.124874 2.426973 1.076468 1.803614 0.000000 6 C 1.393038 2.127162 2.416537 2.740118 3.381731 7 H 2.127162 2.415183 3.364234 3.801504 4.229600 8 C 2.416536 3.364234 2.830481 2.675556 3.901464 9 H 3.381731 4.229601 3.901464 3.714957 4.968287 10 H 2.740117 3.801503 2.675557 2.123043 3.714958 11 C 3.161169 3.966072 2.960228 2.942940 3.747366 12 H 3.475374 4.101990 3.630260 3.814043 4.403227 13 H 3.955270 4.867926 3.612138 3.279616 4.424199 14 C 2.840202 3.519954 2.202052 2.392743 2.678193 15 H 3.500120 4.220603 2.480460 2.363116 2.733330 16 H 2.945206 3.305246 2.502466 3.059274 2.692230 6 7 8 9 10 6 C 0.000000 7 H 1.077208 0.000000 8 C 1.377201 2.117060 0.000000 9 H 2.124874 2.426974 1.076468 0.000000 10 H 2.133252 3.053504 1.072086 1.803613 0.000000 11 C 2.840194 3.519945 2.202038 2.678176 2.392736 12 H 2.945204 3.305241 2.502455 2.692213 3.059269 13 H 3.500112 4.220594 2.480445 2.733313 2.363105 14 C 3.161169 3.966068 2.960222 3.747357 2.942943 15 H 3.955273 4.867926 3.612137 4.424195 3.279624 16 H 3.475367 4.101979 3.630250 4.403214 3.814042 11 12 13 14 15 11 C 0.000000 12 H 1.072869 0.000000 13 H 1.075247 1.810949 0.000000 14 C 1.382779 2.128367 2.127094 0.000000 15 H 2.127095 3.038405 2.435945 1.075248 0.000000 16 H 2.128368 2.443557 3.038406 1.072869 1.810949 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 1.306971 -0.696505 -0.284589 2 1 0 1.847484 -1.207570 -1.063713 3 6 0 0.420478 -1.415238 0.486277 4 1 0 0.127333 -1.061522 1.454946 5 1 0 0.364389 -2.484141 0.371903 6 6 0 1.306952 0.696534 -0.284590 7 1 0 1.847451 1.207613 -1.063715 8 6 0 0.420440 1.415243 0.486276 9 1 0 0.364323 2.484146 0.371904 10 1 0 0.127310 1.061521 1.454947 11 6 0 -1.532675 0.691374 -0.228094 12 1 0 -1.456427 1.221767 -1.157566 13 1 0 -2.051248 1.217949 0.552904 14 6 0 -1.532664 -0.691405 -0.228100 15 1 0 -2.051229 -1.217996 0.552893 16 1 0 -1.456399 -1.221790 -1.157575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410456 3.5970793 2.3357477 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23003 -11.23000 -11.22310 -11.22185 -11.21337 Alpha occ. eigenvalues -- -11.21220 -1.09226 -1.01123 -0.97435 -0.84738 Alpha occ. eigenvalues -- -0.79360 -0.71190 -0.66752 -0.63499 -0.58984 Alpha occ. eigenvalues -- -0.56482 -0.56184 -0.51608 -0.50094 -0.48401 Alpha occ. eigenvalues -- -0.47226 -0.30030 -0.29615 Alpha virt. eigenvalues -- 0.13917 0.16532 0.23871 0.25716 0.29471 Alpha virt. eigenvalues -- 0.29535 0.30227 0.31744 0.33079 0.35450 Alpha virt. eigenvalues -- 0.36045 0.39367 0.42303 0.46329 0.49413 Alpha virt. eigenvalues -- 0.53907 0.61427 0.65568 0.69925 0.71590 Alpha virt. eigenvalues -- 0.77646 0.79163 0.80232 0.83112 0.86888 Alpha virt. eigenvalues -- 0.87492 0.89982 0.91133 0.93557 1.00474 Alpha virt. eigenvalues -- 1.02782 1.07857 1.12348 1.13522 1.14204 Alpha virt. eigenvalues -- 1.16273 1.16456 1.17900 1.22479 1.23136 Alpha virt. eigenvalues -- 1.23485 1.26128 1.26849 1.30476 1.33271 Alpha virt. eigenvalues -- 1.37965 1.41638 1.49725 1.54231 1.65883 Alpha virt. eigenvalues -- 1.67096 1.77443 1.81458 1.90515 1.90896 Alpha virt. eigenvalues -- 2.03749 2.07381 2.11250 2.23679 2.25855 Alpha virt. eigenvalues -- 2.28801 2.30954 2.34149 2.37629 2.38947 Alpha virt. eigenvalues -- 2.42310 2.48524 2.53198 2.53743 2.58945 Alpha virt. eigenvalues -- 2.61376 2.61911 2.78154 2.89980 2.93518 Alpha virt. eigenvalues -- 2.96613 2.96945 3.04221 3.06675 3.25215 Alpha virt. eigenvalues -- 3.44421 4.56153 4.67643 4.70943 4.72742 Alpha virt. eigenvalues -- 4.86856 4.97598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895485 0.397995 0.546846 -0.042138 -0.034833 0.543220 2 H 0.397995 0.505751 -0.042140 0.003034 -0.003747 -0.039305 3 C 0.546846 -0.042140 5.130506 0.403951 0.390982 -0.059267 4 H -0.042138 0.003034 0.403951 0.499287 -0.029703 -0.002451 5 H -0.034833 -0.003747 0.390982 -0.029703 0.499137 0.003432 6 C 0.543220 -0.039305 -0.059267 -0.002451 0.003432 4.895487 7 H -0.039305 -0.003250 0.003524 0.000016 -0.000103 0.397995 8 C -0.059267 0.003524 -0.035433 0.000487 0.000496 0.546846 9 H 0.003432 -0.000103 0.000496 -0.000050 -0.000002 -0.034833 10 H -0.002451 0.000016 0.000487 0.002755 -0.000050 -0.042138 11 C -0.029579 -0.000060 -0.020873 -0.006416 0.000758 -0.024951 12 H 0.001383 0.000011 0.000988 0.000021 -0.000027 -0.004658 13 H 0.000384 0.000003 0.001366 0.000374 -0.000023 0.000881 14 C -0.024950 0.000627 0.103105 -0.022602 -0.006157 -0.029579 15 H 0.000881 -0.000028 -0.014284 -0.002690 -0.000063 0.000384 16 H -0.004658 0.000134 -0.012152 0.001024 -0.000408 0.001383 7 8 9 10 11 12 1 C -0.039305 -0.059267 0.003432 -0.002451 -0.029579 0.001383 2 H -0.003250 0.003524 -0.000103 0.000016 -0.000060 0.000011 3 C 0.003524 -0.035433 0.000496 0.000487 -0.020873 0.000988 4 H 0.000016 0.000487 -0.000050 0.002755 -0.006416 0.000021 5 H -0.000103 0.000496 -0.000002 -0.000050 0.000758 -0.000027 6 C 0.397995 0.546846 -0.034833 -0.042138 -0.024951 -0.004658 7 H 0.505751 -0.042140 -0.003747 0.003034 0.000627 0.000134 8 C -0.042140 5.130508 0.390982 0.403951 0.103105 -0.012153 9 H -0.003747 0.390982 0.499137 -0.029703 -0.006158 -0.000408 10 H 0.003034 0.403951 -0.029703 0.499287 -0.022603 0.001024 11 C 0.000627 0.103105 -0.006158 -0.022603 5.135850 0.401449 12 H 0.000134 -0.012153 -0.000408 0.001024 0.401449 0.490390 13 H -0.000028 -0.014284 -0.000063 -0.002690 0.398313 -0.029196 14 C -0.000060 -0.020873 0.000758 -0.006416 0.521324 -0.037008 15 H 0.000003 0.001366 -0.000023 0.000374 -0.041006 0.002886 16 H 0.000011 0.000988 -0.000027 0.000021 -0.037008 -0.003915 13 14 15 16 1 C 0.000384 -0.024950 0.000881 -0.004658 2 H 0.000003 0.000627 -0.000028 0.000134 3 C 0.001366 0.103105 -0.014284 -0.012152 4 H 0.000374 -0.022602 -0.002690 0.001024 5 H -0.000023 -0.006157 -0.000063 -0.000408 6 C 0.000881 -0.029579 0.000384 0.001383 7 H -0.000028 -0.000060 0.000003 0.000011 8 C -0.014284 -0.020873 0.001366 0.000988 9 H -0.000063 0.000758 -0.000023 -0.000027 10 H -0.002690 -0.006416 0.000374 0.000021 11 C 0.398313 0.521324 -0.041006 -0.037008 12 H -0.029196 -0.037008 0.002886 -0.003915 13 H 0.505661 -0.041006 -0.003873 0.002886 14 C -0.041006 5.135848 0.398313 0.401449 15 H -0.003873 0.398313 0.505661 -0.029196 16 H 0.002886 0.401449 -0.029196 0.490390 Mulliken charges: 1 1 C -0.152447 2 H 0.177538 3 C -0.398103 4 H 0.195100 5 H 0.180311 6 C -0.152447 7 H 0.177538 8 C -0.398103 9 H 0.180311 10 H 0.195101 11 C -0.372774 12 H 0.189079 13 H 0.181294 14 C -0.372773 15 H 0.181294 16 H 0.189079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025091 3 C -0.022691 6 C 0.025091 8 C -0.022690 11 C -0.002400 14 C -0.002400 Electronic spatial extent (au): = 599.9980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5040 Y= 0.0000 Z= 0.0492 Tot= 0.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7033 YY= -35.8476 ZZ= -37.1063 XY= -0.0001 XZ= -2.8666 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4842 YY= 2.3714 ZZ= 1.1128 XY= -0.0001 XZ= -2.8666 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1573 YYY= 0.0000 ZZZ= 0.3673 XYY= -1.3978 XXY= 0.0000 XXZ= -2.2261 XZZ= -1.1980 YZZ= 0.0000 YYZ= -1.2625 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9591 YYYY= -306.7801 ZZZZ= -100.8532 XXXY= -0.0003 XXXZ= -18.7321 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -3.5038 ZZZY= 0.0000 XXYY= -120.0198 XXZZ= -80.9234 YYZZ= -70.5823 XXYZ= -0.0001 YYXZ= -4.8979 ZZXY= 0.0000 N-N= 2.269151100316D+02 E-N=-9.956253343903D+02 KE= 2.327359770436D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|6-31G(d)|C6H10|JD2613|17-Nov-20 15|0||# opt=(calcfc,ts) rhf/6-31g(d) geom=connectivity||Title Card Req uired||0,1|C,-1.3091427681,0.695542526,-0.2846122943|H,-1.8498615405,1 .2061535033,-1.0638912889|C,-0.4233244175,1.4149768346,0.48637423|H,-0 .1301250974,1.0615544232,1.4551343008|H,-0.3679776172,2.4839106248,0.3 719206046|C,-1.3081258729,-0.69749543,-0.284493351|H,-1.8480973428,-1. 2090286561,-1.0636856394|C,-0.421257566,-1.4155031142,0.4866169642|H,- 0.3643509973,-2.4843749279,0.3723483537|H,-0.1285801432,-1.0614881139, 1.4553183308|C,1.5314854625,-0.6902959503,-0.2274132888|H,1.455809339, -1.2208232962,-1.1568553586|H,2.0502749615,-1.2164316546,0.5537370184| C,1.5304837322,0.6924828209,-0.2275379267|H,2.0485103342,1.2195125397, 0.5535161665|H,1.4540295235,1.222733301,-1.1570741311||Version=EM64W-G 09RevD.01|State=1-A|HF=-232.8796056|RMSD=2.900e-009|RMSF=5.778e-006|Di pole=0.1982838,0.0001434,0.0193924|Quadrupole=-2.5913227,1.7631039,0.8 282188,-0.0029925,2.1305389,0.0014707|PG=C01 [X(C6H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 20:15:56 2015.