Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4776. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition stat e opt3.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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 1.44035 -0.00046 0.30489 H 1.80348 -0.00079 1.31775 C 1.06994 -1.20811 -0.254 H 1.35742 -2.1296 0.21741 H 0.89502 -1.27458 -1.31049 C 1.07073 1.20776 -0.25335 H 0.89572 1.27519 -1.30974 H 1.35863 2.12874 0.2188 C -1.44036 0.00018 -0.30485 H -1.80373 -0.00004 -1.31764 C -1.07012 1.20821 0.25337 H -1.3573 2.12927 -0.21903 H -0.89537 1.27565 1.30981 C -1.07061 -1.20767 0.25398 H -0.89473 -1.27432 1.31026 H -1.35867 -2.12899 -0.21737 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1063 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0992 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.968 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0423 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7548 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6319 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9982 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1624 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9426 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.771 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.036 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6418 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9978 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.9017 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.1713 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1043 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1014 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9715 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6464 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1505 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9166 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0315 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7722 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.0018 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.626 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.888 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.1729 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7702 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0448 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0022 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4213 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6637 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1211 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7332 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0244 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1908 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.6675 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.4022 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1552 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -28.0196 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.7152 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1577 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0371 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.0474 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.843 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8389 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.7544 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.3553 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0456 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.8699 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.7602 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9643 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.7554 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.1328 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.1271 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.664 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.7758 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.7651 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.4439 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.668 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1669 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.3669 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.6349 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1603 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.6941 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0379 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.1398 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.7089 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4123 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1878 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.9634 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.74 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440354 -0.000461 0.304891 2 1 0 1.803483 -0.000790 1.317753 3 6 0 1.069937 -1.208113 -0.254000 4 1 0 1.357423 -2.129605 0.217410 5 1 0 0.895025 -1.274578 -1.310489 6 6 0 1.070726 1.207762 -0.253353 7 1 0 0.895721 1.275193 -1.309742 8 1 0 1.358629 2.128743 0.218802 9 6 0 -1.440364 0.000179 -0.304853 10 1 0 -1.803725 -0.000038 -1.317636 11 6 0 -1.070122 1.208210 0.253374 12 1 0 -1.357299 2.129273 -0.219028 13 1 0 -0.895365 1.275654 1.309806 14 6 0 -1.070614 -1.207667 0.253978 15 1 0 -0.894728 -1.274322 1.310264 16 1 0 -1.358667 -2.128990 -0.217366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381301 2.113321 0.000000 4 H 2.132553 2.437535 1.074255 0.000000 5 H 2.128430 3.058674 1.072931 1.810900 0.000000 6 C 1.381327 2.113268 2.415875 3.382577 2.703779 7 H 2.128605 3.058740 2.704025 3.760054 2.549771 8 H 2.132510 2.437314 3.382527 4.258348 3.759821 9 C 2.944542 3.627037 2.786425 3.554765 2.844354 10 H 3.627209 4.467351 3.293736 4.109049 2.984586 11 C 2.786760 3.294266 3.267399 4.127382 3.531531 12 H 3.554873 4.109672 4.126844 5.069343 4.224980 13 H 2.844980 2.985491 3.532280 4.226603 4.071256 14 C 2.786557 3.293721 2.200000 2.597436 2.513120 15 H 2.843607 2.983669 2.512213 2.645378 3.173572 16 H 3.554983 4.109138 2.597589 2.750668 2.646519 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810877 0.000000 9 C 2.786841 2.844777 3.555187 0.000000 10 H 3.294533 2.985512 4.110088 1.075993 0.000000 11 C 2.200001 2.512440 2.597577 1.381317 2.113317 12 H 2.597242 2.644846 2.750992 2.132442 2.437253 13 H 2.512686 3.173330 2.645475 2.128611 3.058751 14 C 3.267570 3.532178 4.127237 1.381267 2.113242 15 H 3.531097 4.070646 4.224897 2.128539 3.058747 16 H 4.127609 4.226583 5.069736 2.132531 2.437439 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810906 0.000000 14 C 2.415877 3.382468 2.704138 0.000000 15 H 2.703839 3.759942 2.549976 1.072902 0.000000 16 H 3.382567 4.258263 3.760120 1.074233 1.810898 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 -1.440354 -0.000461 -0.304891 2 1 0 -1.803483 -0.000790 -1.317753 3 6 0 -1.069937 -1.208113 0.254000 4 1 0 -1.357423 -2.129605 -0.217410 5 1 0 -0.895025 -1.274578 1.310489 6 6 0 -1.070726 1.207762 0.253353 7 1 0 -0.895721 1.275193 1.309742 8 1 0 -1.358629 2.128743 -0.218802 9 6 0 1.440364 0.000179 0.304853 10 1 0 1.803725 -0.000037 1.317636 11 6 0 1.070122 1.208210 -0.253374 12 1 0 1.357299 2.129273 0.219028 13 1 0 0.895365 1.275654 -1.309806 14 6 0 1.070614 -1.207667 -0.253978 15 1 0 0.894728 -1.274322 -1.310264 16 1 0 1.358667 -2.128990 0.217366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619640 3.6639046 2.3301807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7238290191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185260 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74721 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31969 0.32721 0.32983 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58238 0.58630 0.87533 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08350 1.11642 1.13239 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30329 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46203 1.51054 1.60782 1.64797 1.65635 Alpha virt. eigenvalues -- 1.75795 1.86355 1.97261 2.23381 2.26203 Alpha virt. eigenvalues -- 2.66245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272785 0.405887 0.441301 -0.046097 -0.051690 0.441305 2 H 0.405887 0.464220 -0.040892 -0.002139 0.002196 -0.040903 3 C 0.441301 -0.040892 5.304216 0.389705 0.397107 -0.106044 4 H -0.046097 -0.002139 0.389705 0.470944 -0.023621 0.003065 5 H -0.051690 0.002196 0.397107 -0.023621 0.469743 0.000584 6 C 0.441305 -0.040903 -0.106044 0.003065 0.000584 5.304122 7 H -0.051657 0.002195 0.000588 -0.000016 0.001814 0.397102 8 H -0.046107 -0.002139 0.003065 -0.000058 -0.000016 0.389708 9 C -0.038460 0.000026 -0.036312 0.000512 -0.003745 -0.036273 10 H 0.000026 0.000003 0.000128 -0.000007 0.000266 0.000135 11 C -0.036286 0.000132 -0.016868 0.000124 0.000322 0.096391 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006581 13 H -0.003742 0.000265 0.000321 -0.000005 0.000002 -0.011847 14 C -0.036303 0.000131 0.096389 -0.006585 -0.011839 -0.016850 15 H -0.003750 0.000267 -0.011873 -0.000246 0.000524 0.000324 16 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051657 -0.046107 -0.038460 0.000026 -0.036286 0.000513 2 H 0.002195 -0.002139 0.000026 0.000003 0.000132 -0.000007 3 C 0.000588 0.003065 -0.036312 0.000128 -0.016868 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001814 -0.000016 -0.003745 0.000266 0.000322 -0.000005 6 C 0.397102 0.389708 -0.036273 0.000135 0.096391 -0.006581 7 H 0.469708 -0.023624 -0.003741 0.000265 -0.011860 -0.000246 8 H -0.023624 0.470960 0.000512 -0.000007 -0.006577 -0.000047 9 C -0.003741 0.000512 5.272774 0.405892 0.441305 -0.046121 10 H 0.000265 -0.000007 0.405892 0.464186 -0.040884 -0.002140 11 C -0.011860 -0.006577 0.441305 -0.040884 5.304139 0.389711 12 H -0.000246 -0.000047 -0.046121 -0.002140 0.389711 0.470964 13 H 0.000523 -0.000246 -0.051657 0.002194 0.397113 -0.023620 14 C 0.000322 0.000124 0.441292 -0.040901 -0.106031 0.003066 15 H 0.000002 -0.000005 -0.051669 0.002195 0.000592 -0.000016 16 H -0.000005 0.000000 -0.046095 -0.002136 0.003064 -0.000058 13 14 15 16 1 C -0.003742 -0.036303 -0.003750 0.000512 2 H 0.000265 0.000131 0.000267 -0.000007 3 C 0.000321 0.096389 -0.011873 -0.006576 4 H -0.000005 -0.006585 -0.000246 -0.000047 5 H 0.000002 -0.011839 0.000524 -0.000245 6 C -0.011847 -0.016850 0.000324 0.000124 7 H 0.000523 0.000322 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051657 0.441292 -0.051669 -0.046095 10 H 0.002194 -0.040901 0.002195 -0.002136 11 C 0.397113 -0.106031 0.000592 0.003064 12 H -0.023620 0.003066 -0.000016 -0.000058 13 H 0.469684 0.000586 0.001812 -0.000016 14 C 0.000586 5.304128 0.397111 0.389713 15 H 0.001812 0.397111 0.469690 -0.023613 16 H -0.000016 0.389713 -0.023613 0.470894 Mulliken charges: 1 1 C -0.248236 2 H 0.210766 3 C -0.414380 4 H 0.214471 5 H 0.218602 6 C -0.414362 7 H 0.218632 8 H 0.214457 9 C -0.248240 10 H 0.210785 11 C -0.414388 12 H 0.214465 13 H 0.218632 14 C -0.414353 15 H 0.218655 16 H 0.214493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 3 C 0.018693 6 C 0.018727 9 C -0.037455 11 C 0.018709 14 C 0.018795 Electronic spatial extent (au): = 594.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9769 YY= -35.6214 ZZ= -36.6086 XY= -0.0028 XZ= 1.9060 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2413 YY= 3.1143 ZZ= 2.1270 XY= -0.0028 XZ= 1.9060 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0044 ZZZ= 0.0000 XYY= -0.0006 XXY= -0.0036 XXZ= 0.0030 XZZ= -0.0009 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8993 YYYY= -307.7364 ZZZZ= -87.0909 XXXY= -0.0227 XXXZ= 13.5701 YYYX= -0.0114 YYYZ= 0.0061 ZZZX= 2.5967 ZZZY= -0.0001 XXYY= -116.4114 XXZZ= -78.7492 YYZZ= -68.7593 XXYZ= -0.0026 YYXZ= 4.1301 ZZXY= 0.0030 N-N= 2.277238290191D+02 E-N=-9.937205822924D+02 KE= 2.311160532933D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025642 0.000019669 0.000002041 2 1 0.000003313 -0.000005841 -0.000000054 3 6 -0.010937176 0.000000436 0.002577917 4 1 0.000000681 0.000004853 0.000008045 5 1 -0.000031908 -0.000014192 0.000019132 6 6 -0.010989243 -0.000009749 0.002605998 7 1 0.000004715 -0.000007141 -0.000001184 8 1 -0.000000456 -0.000000767 0.000001635 9 6 -0.000009527 0.000019913 0.000005271 10 1 0.000004204 0.000002110 0.000002757 11 6 0.010997447 0.000000214 -0.002615849 12 1 -0.000021831 0.000012116 0.000010136 13 1 0.000011595 -0.000004713 -0.000006470 14 6 0.011029672 -0.000006698 -0.002604212 15 1 -0.000032538 -0.000002745 0.000006894 16 1 -0.000003306 -0.000007465 -0.000012056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011029672 RMS 0.003259761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011293301 RMS 0.001702480 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439724 -0.000493 0.304980 2 1 0 1.802898 -0.000869 1.317825 3 6 0 1.068740 -1.208074 -0.253711 4 1 0 1.355947 -2.129608 0.217787 5 1 0 0.893780 -1.274558 -1.310191 6 6 0 1.070613 1.207800 -0.253432 7 1 0 0.895562 1.275213 -1.309815 8 1 0 1.358837 2.128739 0.218609 9 6 0 -1.439734 0.000148 -0.304942 10 1 0 -1.803140 -0.000117 -1.317708 11 6 0 -1.070009 1.208249 0.253454 12 1 0 -1.357508 2.129270 -0.218835 13 1 0 -0.895206 1.275674 1.309879 14 6 0 -1.069417 -1.207628 0.253689 15 1 0 -0.893483 -1.274302 1.309966 16 1 0 -1.357190 -2.128993 -0.217743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381310 2.113304 0.000000 4 H 2.132546 2.437493 1.074255 0.000000 5 H 2.128397 3.058635 1.072931 1.810918 0.000000 6 C 1.381318 2.113285 2.415875 3.382566 2.703722 7 H 2.128637 3.058780 2.704082 3.760096 2.549772 8 H 2.132518 2.437355 3.382538 4.258348 3.759780 9 C 2.943346 3.626022 2.784756 3.553159 2.842655 10 H 3.626194 4.466491 3.292255 4.107591 2.982890 11 C 2.786121 3.293698 3.266509 4.126478 3.530692 12 H 3.554543 4.109377 4.126228 5.068680 4.224382 13 H 2.844349 2.984860 3.531416 4.225671 4.070494 14 C 2.784887 3.292240 2.197537 2.594943 2.510845 15 H 2.841908 2.981973 2.509938 2.642790 3.171676 16 H 3.553377 4.107681 2.595096 2.747873 2.643931 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810859 0.000000 9 C 2.786202 2.844146 3.554857 0.000000 10 H 3.293965 2.984882 4.109793 1.075993 0.000000 11 C 2.199817 2.512321 2.597655 1.381308 2.113334 12 H 2.597321 2.644990 2.751342 2.132449 2.437294 13 H 2.512567 3.173270 2.645619 2.128643 3.058791 14 C 3.266679 3.531314 4.126620 1.381277 2.113225 15 H 3.530258 4.069884 4.224298 2.128506 3.058708 16 H 4.126705 4.225651 5.069073 2.132524 2.437397 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810888 0.000000 14 C 2.415877 3.382479 2.704195 0.000000 15 H 2.703783 3.759901 2.549977 1.072902 0.000000 16 H 3.382556 4.258264 3.760162 1.074233 1.810916 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 -1.439724 -0.000505 -0.304980 2 1 0 -1.802898 -0.000882 -1.317825 3 6 0 -1.068738 -1.208086 0.253711 4 1 0 -1.355944 -2.129620 -0.217787 5 1 0 -0.893778 -1.274569 1.310191 6 6 0 -1.070615 1.207789 0.253432 7 1 0 -0.895563 1.275201 1.309815 8 1 0 -1.358840 2.128727 -0.218609 9 6 0 1.439734 0.000140 0.304942 10 1 0 1.803140 -0.000125 1.317708 11 6 0 1.070007 1.208240 -0.253454 12 1 0 1.357505 2.129262 0.218835 13 1 0 0.895204 1.275665 -1.309879 14 6 0 1.069419 -1.207636 -0.253689 15 1 0 0.893485 -1.274311 -1.309966 16 1 0 1.357193 -2.129001 0.217743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620296 3.6673335 2.3315500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7632188504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241527 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107194 0.000297270 -0.000003765 2 1 0.000000589 0.000002245 0.000001556 3 6 -0.011126722 -0.000127661 0.002515649 4 1 0.000043619 0.000003658 -0.000011690 5 1 0.000051318 -0.000026288 0.000000714 6 6 -0.010789299 -0.000150034 0.002647333 7 1 -0.000009967 -0.000011217 0.000004941 8 1 -0.000016472 -0.000000771 0.000014052 9 6 -0.000142223 0.000297621 0.000011117 10 1 0.000006965 0.000010187 0.000001137 11 6 0.010797392 -0.000139946 -0.002657204 12 1 -0.000005814 0.000012098 -0.000002271 13 1 0.000026289 -0.000008805 -0.000012590 14 6 0.011219233 -0.000134911 -0.002542086 15 1 -0.000115906 -0.000014796 0.000025425 16 1 -0.000046195 -0.000008650 0.000007681 ------------------------------------------------------------------- Cartesian Forces: Max 0.011219233 RMS 0.003259080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011214378 RMS 0.001684918 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439724 -0.000430 0.304979 2 1 0 1.802898 -0.000710 1.317825 3 6 0 1.069824 -1.208152 -0.254080 4 1 0 1.357632 -2.129602 0.217216 5 1 0 0.894865 -1.274598 -1.310562 6 6 0 1.069529 1.207723 -0.253064 7 1 0 0.894476 1.275173 -1.309444 8 1 0 1.357152 2.128746 0.219179 9 6 0 -1.439734 0.000210 -0.304941 10 1 0 -1.803140 0.000042 -1.317708 11 6 0 -1.068925 1.208171 0.253086 12 1 0 -1.355823 2.129276 -0.219404 13 1 0 -0.894120 1.275634 1.309508 14 6 0 -1.070501 -1.207705 0.254058 15 1 0 -0.894568 -1.274342 1.310337 16 1 0 -1.358875 -2.128986 -0.217173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381291 2.113338 0.000000 4 H 2.132560 2.437576 1.074255 0.000000 5 H 2.128462 3.058714 1.072931 1.810882 0.000000 6 C 1.381336 2.113251 2.415875 3.382588 2.703835 7 H 2.128573 3.058701 2.703968 3.760013 2.549771 8 H 2.132503 2.437272 3.382517 4.258348 3.759862 9 C 2.943346 3.626022 2.785787 3.554434 2.843723 10 H 3.626194 4.466491 3.293169 4.108753 2.983955 11 C 2.785090 3.292784 3.266508 4.126765 3.530666 12 H 3.553267 4.108215 4.125941 5.068679 4.224047 13 H 2.843281 2.983795 3.531441 4.226005 4.070494 14 C 2.785918 3.293153 2.199817 2.597514 2.513001 15 H 2.842977 2.983038 2.512094 2.645522 3.173513 16 H 3.554652 4.108842 2.597667 2.751019 2.646663 6 7 8 9 10 6 C 0.000000 7 H 1.072908 0.000000 8 H 1.074255 1.810896 0.000000 9 C 2.785171 2.843078 3.553581 0.000000 10 H 3.293051 2.983816 4.108631 1.075993 0.000000 11 C 2.197538 2.510165 2.595083 1.381326 2.113301 12 H 2.594749 2.642257 2.748197 2.132435 2.437211 13 H 2.510411 3.171433 2.642886 2.128578 3.058711 14 C 3.266679 3.531339 4.126333 1.381258 2.113258 15 H 3.530233 4.069884 4.223965 2.128571 3.058787 16 H 4.126992 4.225985 5.069072 2.132538 2.437481 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.072910 1.810924 0.000000 14 C 2.415877 3.382457 2.704082 0.000000 15 H 2.703895 3.759984 2.549976 1.072902 0.000000 16 H 3.382578 4.258264 3.760078 1.074233 1.810879 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 -1.439724 -0.000422 -0.304979 2 1 0 -1.802898 -0.000703 -1.317825 3 6 0 -1.069822 -1.208144 0.254080 4 1 0 -1.357628 -2.129594 -0.217216 5 1 0 -0.894863 -1.274589 1.310562 6 6 0 -1.069531 1.207731 0.253064 7 1 0 -0.894478 1.275182 1.309444 8 1 0 -1.357156 2.128754 -0.219179 9 6 0 1.439734 0.000223 0.304941 10 1 0 1.803140 0.000055 1.317708 11 6 0 1.068923 1.208183 -0.253086 12 1 0 1.355819 2.129288 0.219404 13 1 0 0.894118 1.275645 -1.309508 14 6 0 1.070503 -1.207693 -0.254058 15 1 0 0.894570 -1.274330 -1.310337 16 1 0 1.358879 -2.128974 0.217173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620293 3.6673337 2.3315504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7632210658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241532 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106994 -0.000257877 -0.000003946 2 1 0.000000592 -0.000013914 0.000001539 3 6 -0.010737138 0.000140546 0.002619259 4 1 -0.000015348 0.000004857 0.000020480 5 1 -0.000046564 -0.000010124 0.000025252 6 6 -0.011178702 0.000118358 0.002543836 7 1 0.000088083 0.000004903 -0.000019641 8 1 0.000042429 0.000000426 -0.000018081 9 6 -0.000142261 -0.000257535 0.000011205 10 1 0.000006883 -0.000005964 0.000001181 11 6 0.011186987 0.000128254 -0.002553647 12 1 -0.000064768 0.000013339 0.000029850 13 1 -0.000071743 0.000007386 0.000011953 14 6 0.010829743 0.000133512 -0.002645509 15 1 -0.000017892 0.000001297 0.000000757 16 1 0.000012706 -0.000007464 -0.000024490 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186987 RMS 0.003258935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011215252 RMS 0.001684846 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04993 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06018 0.06104 Eigenvalues --- 0.06212 0.06347 0.06739 0.07182 0.07291 Eigenvalues --- 0.07920 0.07992 0.07997 0.08309 0.08370 Eigenvalues --- 0.08961 0.09375 0.11170 0.13942 0.15172 Eigenvalues --- 0.15473 0.16911 0.22055 0.36483 0.36483 Eigenvalues --- 0.36698 0.36698 0.36700 0.36700 0.36862 Eigenvalues --- 0.36865 0.36865 0.36867 0.44552 0.48157 Eigenvalues --- 0.48865 0.48883 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62207 0.60968 -0.11283 -0.11280 0.11107 A12 R2 R12 R11 R3 1 0.11103 -0.09013 -0.09012 0.08972 0.08971 RFO step: Lambda0=3.871678521D-07 Lambda=-6.92782350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03284458 RMS(Int)= 0.00119991 Iteration 2 RMS(Cart)= 0.00159500 RMS(Int)= 0.00018799 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61028 0.00000 0.00000 0.00202 0.00203 2.61231 R3 2.61033 -0.00001 0.00000 0.00328 0.00328 2.61361 R4 2.03005 0.00000 0.00000 0.00057 0.00057 2.03061 R5 2.02755 -0.00001 0.00000 0.00012 0.00012 2.02766 R6 4.15740 -0.01129 0.00000 -0.21004 -0.21004 3.94736 R7 2.02750 0.00000 0.00000 0.00019 0.00019 2.02769 R8 2.03005 0.00000 0.00000 0.00058 0.00058 2.03063 R9 4.15740 -0.01129 0.00000 -0.20442 -0.20443 3.95297 R10 2.03333 0.00000 0.00000 0.00013 0.00013 2.03346 R11 2.61031 0.00000 0.00000 0.00329 0.00329 2.61360 R12 2.61022 0.00002 0.00000 0.00205 0.00206 2.61227 R13 2.03002 0.00001 0.00000 0.00060 0.00060 2.03062 R14 2.02751 0.00000 0.00000 0.00018 0.00018 2.02769 R15 2.02749 0.00000 0.00000 0.00014 0.00014 2.02763 R16 2.03001 0.00001 0.00000 0.00059 0.00059 2.03059 A1 2.06134 -0.00001 0.00000 0.00272 0.00265 2.06400 A2 2.06122 0.00000 0.00000 0.00292 0.00285 2.06407 A3 2.12874 0.00001 0.00000 -0.01481 -0.01538 2.11336 A4 2.09513 0.00000 0.00000 -0.00756 -0.00780 2.08733 A5 2.09011 0.00001 0.00000 -0.00554 -0.00610 2.08401 A6 1.73890 -0.00001 0.00000 0.01954 0.01976 1.75866 A7 2.00710 0.00000 0.00000 -0.00626 -0.00654 2.00056 A8 1.73071 0.00001 0.00000 0.00781 0.00776 1.73847 A9 1.63961 -0.00002 0.00000 0.01559 0.01559 1.65520 A10 2.09040 0.00000 0.00000 -0.00625 -0.00683 2.08357 A11 2.09502 0.00000 0.00000 -0.00729 -0.00754 2.08748 A12 1.73908 0.00001 0.00000 0.01861 0.01882 1.75789 A13 2.00709 0.00000 0.00000 -0.00649 -0.00681 2.00028 A14 1.63889 0.00000 0.00000 0.01722 0.01725 1.65614 A15 1.73087 0.00000 0.00000 0.00869 0.00863 1.73950 A16 2.06131 0.00000 0.00000 0.00289 0.00282 2.06413 A17 2.06126 0.00000 0.00000 0.00276 0.00269 2.06395 A18 2.12880 0.00000 0.00000 -0.01483 -0.01540 2.11341 A19 1.73916 -0.00001 0.00000 0.01855 0.01875 1.75791 A20 1.73050 0.00002 0.00000 0.00885 0.00879 1.73930 A21 1.63915 -0.00001 0.00000 0.01712 0.01714 1.65629 A22 2.09495 0.00000 0.00000 -0.00725 -0.00750 2.08744 A23 2.09042 0.00000 0.00000 -0.00625 -0.00682 2.08360 A24 2.00716 0.00000 0.00000 -0.00653 -0.00685 2.00031 A25 1.73880 0.00000 0.00000 0.01961 0.01983 1.75863 A26 1.63865 0.00002 0.00000 0.01601 0.01602 1.65467 A27 1.73089 -0.00001 0.00000 0.00777 0.00771 1.73861 A28 2.09038 -0.00001 0.00000 -0.00568 -0.00625 2.08413 A29 2.09518 0.00000 0.00000 -0.00756 -0.00781 2.08737 A30 2.00717 0.00000 0.00000 -0.00628 -0.00656 2.00061 D1 -0.25170 0.00001 0.00000 -0.02646 -0.02639 -0.27809 D2 -2.92628 -0.00002 0.00000 0.02198 0.02193 -2.90436 D3 1.60782 0.00001 0.00000 -0.00690 -0.00691 1.60090 D4 -3.11948 0.00000 0.00000 0.01152 0.01150 -3.10798 D5 0.48912 -0.00002 0.00000 0.05996 0.05982 0.54894 D6 -1.25997 0.00001 0.00000 0.03108 0.03098 -1.22899 D7 2.92635 -0.00001 0.00000 -0.02406 -0.02399 2.90236 D8 0.25137 0.00000 0.00000 0.02611 0.02603 0.27739 D9 -1.60841 0.00000 0.00000 0.00600 0.00601 -1.60240 D10 -0.48903 0.00000 0.00000 -0.06207 -0.06192 -0.55095 D11 3.11917 0.00000 0.00000 -0.01190 -0.01190 3.10727 D12 1.25939 0.00000 0.00000 -0.03201 -0.03191 1.22748 D13 0.96058 -0.00001 0.00000 0.00408 0.00396 0.96454 D14 -1.15274 0.00000 0.00000 0.00256 0.00242 -1.15033 D15 3.10395 0.00000 0.00000 0.00437 0.00433 3.10828 D16 3.10387 -0.00001 0.00000 0.00436 0.00433 3.10820 D17 0.99055 0.00000 0.00000 0.00283 0.00278 0.99334 D18 -1.03595 -0.00001 0.00000 0.00464 0.00470 -1.03124 D19 -1.15271 -0.00001 0.00000 0.00249 0.00235 -1.15036 D20 3.01715 -0.00001 0.00000 0.00096 0.00081 3.01796 D21 0.99065 -0.00001 0.00000 0.00278 0.00273 0.99338 D22 -0.95931 0.00000 0.00000 -0.00261 -0.00248 -0.96179 D23 -3.10242 0.00000 0.00000 -0.00323 -0.00319 -3.10560 D24 1.15423 0.00000 0.00000 -0.00156 -0.00142 1.15281 D25 1.15414 0.00000 0.00000 -0.00153 -0.00140 1.15274 D26 -0.98897 0.00000 0.00000 -0.00215 -0.00211 -0.99108 D27 -3.01551 0.00000 0.00000 -0.00047 -0.00034 -3.01585 D28 -3.10259 0.00000 0.00000 -0.00317 -0.00312 -3.10571 D29 1.03749 0.00000 0.00000 -0.00379 -0.00383 1.03366 D30 -0.98904 0.00000 0.00000 -0.00211 -0.00207 -0.99111 D31 -1.60862 0.00000 0.00000 0.00603 0.00604 -1.60258 D32 0.25075 0.00001 0.00000 0.02630 0.02622 0.27697 D33 2.92578 0.00001 0.00000 -0.02387 -0.02380 2.90198 D34 1.25943 0.00000 0.00000 -0.03205 -0.03195 1.22748 D35 3.11880 0.00001 0.00000 -0.01178 -0.01178 3.10702 D36 -0.48935 0.00001 0.00000 -0.06195 -0.06179 -0.55115 D37 1.60814 -0.00001 0.00000 -0.00701 -0.00702 1.60112 D38 -2.92707 0.00002 0.00000 0.02238 0.02232 -2.90475 D39 -0.25154 0.00000 0.00000 -0.02657 -0.02649 -0.27803 D40 -1.25992 -0.00001 0.00000 0.03105 0.03095 -1.22896 D41 0.48805 0.00002 0.00000 0.06044 0.06029 0.54835 D42 -3.11960 0.00000 0.00000 0.01150 0.01148 -3.10812 Item Value Threshold Converged? Maximum Force 0.011293 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.103024 0.001800 NO RMS Displacement 0.034319 0.001200 NO Predicted change in Energy=-3.483712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413324 -0.000860 0.309810 2 1 0 1.781619 -0.001668 1.320882 3 6 0 1.015538 -1.203914 -0.242804 4 1 0 1.311191 -2.125709 0.223618 5 1 0 0.855445 -1.269916 -1.301731 6 6 0 1.017786 1.204030 -0.242145 7 1 0 0.859748 1.271201 -1.301323 8 1 0 1.314686 2.124941 0.225249 9 6 0 -1.413295 -0.000221 -0.309800 10 1 0 -1.781761 -0.000886 -1.320809 11 6 0 -1.017203 1.204478 0.242156 12 1 0 -1.313510 2.125498 -0.225392 13 1 0 -0.859298 1.271648 1.301351 14 6 0 -1.016096 -1.203474 0.242758 15 1 0 -0.855475 -1.269573 1.301582 16 1 0 -1.312284 -2.125124 -0.223591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076061 0.000000 3 C 1.382373 2.115984 0.000000 4 H 2.129048 2.436563 1.074554 0.000000 5 H 2.125746 3.056852 1.072992 1.807422 0.000000 6 C 1.383063 2.116649 2.407945 3.374935 2.696198 7 H 2.126109 3.057123 2.696467 3.750767 2.541121 8 H 2.129767 2.437397 3.374884 4.250652 3.750683 9 C 2.893733 3.587005 2.711567 3.496435 2.782667 10 H 3.587127 4.435787 3.230209 4.057891 2.926715 11 C 2.713830 3.232931 3.188663 4.063485 3.465981 12 H 3.499066 4.061480 4.063220 5.016316 4.170337 13 H 2.786977 2.931921 3.468117 4.173077 4.021931 14 C 2.711615 3.230155 2.088853 2.503427 2.427452 15 H 2.782210 2.926128 2.426959 2.566986 3.115203 16 H 3.496562 4.057917 2.503547 2.661318 2.567648 6 7 8 9 10 6 C 0.000000 7 H 1.073008 0.000000 8 H 1.074562 1.807281 0.000000 9 C 2.713844 2.786818 3.499210 0.000000 10 H 3.233079 2.931920 4.061701 1.076060 0.000000 11 C 2.091823 2.430992 2.507038 1.383056 2.116674 12 H 2.506855 2.571089 2.666550 2.129733 2.437356 13 H 2.431131 3.119140 2.571441 2.126117 3.057123 14 C 3.188712 3.467996 4.063397 1.382355 2.115940 15 H 3.465677 4.021523 4.170230 2.125788 3.056879 16 H 4.063598 4.173039 5.016520 2.129049 2.436531 11 12 13 14 15 11 C 0.000000 12 H 1.074559 0.000000 13 H 1.073006 1.807294 0.000000 14 C 2.407953 3.374860 2.696560 0.000000 15 H 2.696196 3.750728 2.541224 1.072976 0.000000 16 H 3.374944 4.250623 3.750827 1.074544 1.807428 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 -1.417688 -0.000689 -0.289121 2 1 0 -1.800726 -0.001445 -1.294699 3 6 0 -1.012021 -1.203797 0.257615 4 1 0 -1.314581 -2.125552 -0.204437 5 1 0 -0.836472 -1.269825 1.314088 6 6 0 -1.013965 1.204147 0.256996 7 1 0 -0.840450 1.271293 1.313751 8 1 0 -1.317547 2.125099 -0.206005 9 6 0 1.417688 -0.000420 0.289097 10 1 0 1.800896 -0.001137 1.294610 11 6 0 1.013725 1.204333 -0.257006 12 1 0 1.316956 2.125313 0.206162 13 1 0 0.840360 1.271528 -1.313779 14 6 0 1.012296 -1.203619 -0.257598 15 1 0 0.836204 -1.269693 -1.313961 16 1 0 1.315151 -2.125309 0.204368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956272 3.9014474 2.4278543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5980598764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000002 -0.006569 0.000068 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618532904 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002927158 0.000702637 0.000770264 2 1 -0.000124749 0.000022256 -0.000092797 3 6 -0.006492418 -0.001946319 0.000812777 4 1 0.000520977 -0.000437995 -0.000265128 5 1 0.001053359 -0.000294304 -0.000461231 6 6 -0.006235209 0.001263722 0.001164940 7 1 0.000848299 0.000275092 -0.000420980 8 1 0.000462420 0.000406886 -0.000202108 9 6 -0.002949531 0.000701294 -0.000766408 10 1 0.000130086 0.000026705 0.000091277 11 6 0.006243453 0.001273248 -0.001175374 12 1 -0.000476232 0.000410702 0.000210418 13 1 -0.000837113 0.000275603 0.000419197 14 6 0.006539828 -0.001946430 -0.000823013 15 1 -0.001091166 -0.000290940 0.000476023 16 1 -0.000519161 -0.000442157 0.000262144 ------------------------------------------------------------------- Cartesian Forces: Max 0.006539828 RMS 0.002061041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701326 RMS 0.000825898 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04976 0.00816 0.01448 0.01858 0.02389 Eigenvalues --- 0.02438 0.03562 0.04608 0.06028 0.06150 Eigenvalues --- 0.06266 0.06327 0.06899 0.07165 0.07304 Eigenvalues --- 0.07842 0.08000 0.08008 0.08431 0.08451 Eigenvalues --- 0.09092 0.09407 0.11326 0.14187 0.14968 Eigenvalues --- 0.15309 0.16924 0.22067 0.36483 0.36484 Eigenvalues --- 0.36698 0.36698 0.36700 0.36703 0.36863 Eigenvalues --- 0.36865 0.36866 0.36867 0.44419 0.48010 Eigenvalues --- 0.48865 0.49006 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62167 -0.61158 0.11259 0.11256 -0.11051 A12 R2 R12 R11 R3 1 -0.11048 0.09036 0.09035 -0.08971 -0.08971 RFO step: Lambda0=7.133908311D-09 Lambda=-1.61042420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01986753 RMS(Int)= 0.00036928 Iteration 2 RMS(Cart)= 0.00026758 RMS(Int)= 0.00026426 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61231 0.00294 0.00000 0.01189 0.01189 2.62419 R3 2.61361 0.00216 0.00000 0.01075 0.01076 2.62437 R4 2.03061 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02766 0.00032 0.00000 0.00164 0.00164 2.02930 R6 3.94736 -0.00345 0.00000 -0.14480 -0.14480 3.80256 R7 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 R8 2.03063 0.00039 0.00000 0.00233 0.00233 2.03296 R9 3.95297 -0.00370 0.00000 -0.14709 -0.14709 3.80588 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61360 0.00217 0.00000 0.01076 0.01077 2.62436 R12 2.61227 0.00295 0.00000 0.01192 0.01191 2.62419 R13 2.03062 0.00039 0.00000 0.00233 0.00233 2.03296 R14 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 R15 2.02763 0.00032 0.00000 0.00167 0.00167 2.02930 R16 2.03059 0.00041 0.00000 0.00240 0.00240 2.03299 A1 2.06400 -0.00009 0.00000 -0.00133 -0.00142 2.06258 A2 2.06407 -0.00013 0.00000 -0.00183 -0.00191 2.06217 A3 2.11336 0.00017 0.00000 -0.00837 -0.00904 2.10433 A4 2.08733 0.00010 0.00000 -0.00643 -0.00685 2.08048 A5 2.08401 -0.00026 0.00000 -0.00910 -0.00992 2.07410 A6 1.75866 -0.00006 0.00000 0.01939 0.01950 1.77817 A7 2.00056 -0.00027 0.00000 -0.01287 -0.01344 1.98712 A8 1.73847 0.00027 0.00000 0.01293 0.01290 1.75137 A9 1.65520 0.00067 0.00000 0.02493 0.02500 1.68020 A10 2.08357 -0.00018 0.00000 -0.00864 -0.00944 2.07413 A11 2.08748 0.00002 0.00000 -0.00689 -0.00728 2.08020 A12 1.75789 0.00011 0.00000 0.01967 0.01980 1.77769 A13 2.00028 -0.00022 0.00000 -0.01233 -0.01286 1.98742 A14 1.65614 0.00045 0.00000 0.02407 0.02413 1.68027 A15 1.73950 0.00020 0.00000 0.01226 0.01224 1.75174 A16 2.06413 -0.00014 0.00000 -0.00188 -0.00196 2.06217 A17 2.06395 -0.00008 0.00000 -0.00128 -0.00137 2.06258 A18 2.11341 0.00016 0.00000 -0.00840 -0.00907 2.10434 A19 1.75791 0.00010 0.00000 0.01964 0.01977 1.77768 A20 1.73930 0.00021 0.00000 0.01246 0.01244 1.75173 A21 1.65629 0.00045 0.00000 0.02394 0.02400 1.68029 A22 2.08744 0.00002 0.00000 -0.00686 -0.00726 2.08018 A23 2.08360 -0.00018 0.00000 -0.00865 -0.00945 2.07415 A24 2.00031 -0.00022 0.00000 -0.01236 -0.01290 1.98742 A25 1.75863 -0.00005 0.00000 0.01943 0.01955 1.77818 A26 1.65467 0.00069 0.00000 0.02544 0.02551 1.68018 A27 1.73861 0.00026 0.00000 0.01283 0.01281 1.75141 A28 2.08413 -0.00027 0.00000 -0.00922 -0.01005 2.07408 A29 2.08737 0.00010 0.00000 -0.00647 -0.00689 2.08048 A30 2.00061 -0.00027 0.00000 -0.01291 -0.01349 1.98712 D1 -0.27809 -0.00047 0.00000 -0.03310 -0.03296 -0.31105 D2 -2.90436 0.00053 0.00000 0.03159 0.03142 -2.87293 D3 1.60090 -0.00014 0.00000 -0.00716 -0.00713 1.59378 D4 -3.10798 -0.00022 0.00000 0.00902 0.00909 -3.09889 D5 0.54894 0.00078 0.00000 0.07371 0.07347 0.62241 D6 -1.22899 0.00010 0.00000 0.03496 0.03492 -1.19407 D7 2.90236 -0.00046 0.00000 -0.03014 -0.02999 2.87237 D8 0.27739 0.00042 0.00000 0.03305 0.03291 0.31030 D9 -1.60240 0.00009 0.00000 0.00789 0.00786 -1.59454 D10 -0.55095 -0.00069 0.00000 -0.07218 -0.07194 -0.62289 D11 3.10727 0.00018 0.00000 -0.00898 -0.00904 3.09823 D12 1.22748 -0.00015 0.00000 -0.03414 -0.03409 1.19339 D13 0.96454 -0.00025 0.00000 -0.00601 -0.00611 0.95843 D14 -1.15033 -0.00014 0.00000 -0.00751 -0.00764 -1.15797 D15 3.10828 -0.00007 0.00000 -0.00232 -0.00236 3.10592 D16 3.10820 -0.00007 0.00000 -0.00227 -0.00230 3.10590 D17 0.99334 0.00003 0.00000 -0.00376 -0.00384 0.98950 D18 -1.03124 0.00011 0.00000 0.00142 0.00145 -1.02980 D19 -1.15036 -0.00015 0.00000 -0.00751 -0.00763 -1.15799 D20 3.01796 -0.00004 0.00000 -0.00901 -0.00917 3.00879 D21 0.99338 0.00003 0.00000 -0.00382 -0.00389 0.98949 D22 -0.96179 0.00015 0.00000 0.00423 0.00433 -0.95746 D23 -3.10560 0.00002 0.00000 0.00101 0.00104 -3.10456 D24 1.15281 0.00011 0.00000 0.00599 0.00612 1.15893 D25 1.15274 0.00011 0.00000 0.00603 0.00617 1.15890 D26 -0.99108 -0.00002 0.00000 0.00281 0.00288 -0.98820 D27 -3.01585 0.00006 0.00000 0.00778 0.00795 -3.00790 D28 -3.10571 0.00002 0.00000 0.00109 0.00112 -3.10459 D29 1.03366 -0.00011 0.00000 -0.00213 -0.00216 1.03149 D30 -0.99111 -0.00002 0.00000 0.00284 0.00291 -0.98820 D31 -1.60258 0.00009 0.00000 0.00801 0.00797 -1.59461 D32 0.27697 0.00043 0.00000 0.03339 0.03324 0.31021 D33 2.90198 -0.00045 0.00000 -0.02985 -0.02969 2.87229 D34 1.22748 -0.00015 0.00000 -0.03416 -0.03411 1.19337 D35 3.10702 0.00019 0.00000 -0.00878 -0.00884 3.09819 D36 -0.55115 -0.00069 0.00000 -0.07201 -0.07177 -0.62292 D37 1.60112 -0.00015 0.00000 -0.00733 -0.00730 1.59383 D38 -2.90475 0.00056 0.00000 0.03202 0.03184 -2.87291 D39 -0.27803 -0.00047 0.00000 -0.03317 -0.03303 -0.31106 D40 -1.22896 0.00009 0.00000 0.03494 0.03490 -1.19407 D41 0.54835 0.00080 0.00000 0.07428 0.07404 0.62238 D42 -3.10812 -0.00022 0.00000 0.00909 0.00917 -3.09895 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.072024 0.001800 NO RMS Displacement 0.019839 0.001200 NO Predicted change in Energy=-8.691875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402471 -0.000470 0.308374 2 1 0 1.773773 -0.000560 1.318036 3 6 0 0.978207 -1.206213 -0.234369 4 1 0 1.287291 -2.127383 0.227466 5 1 0 0.844127 -1.277018 -1.297469 6 6 0 0.979676 1.205970 -0.234202 7 1 0 0.846107 1.277287 -1.297359 8 1 0 1.289548 2.126488 0.228354 9 6 0 -1.402407 0.000156 -0.308395 10 1 0 -1.773760 0.000235 -1.318038 11 6 0 -0.979089 1.206410 0.234182 12 1 0 -1.288544 2.127054 -0.228404 13 1 0 -0.845504 1.277696 1.297339 14 6 0 -0.978671 -1.205775 0.234335 15 1 0 -0.844602 -1.276624 1.297433 16 1 0 -1.288209 -2.126803 -0.227473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.388663 2.120492 0.000000 4 H 2.131566 2.439136 1.075815 0.000000 5 H 2.126043 3.055234 1.073859 1.801372 0.000000 6 C 1.388755 2.120317 2.412183 3.379202 2.704467 7 H 2.126167 3.055119 2.704657 3.756530 2.554306 8 H 2.131456 2.438486 3.379044 4.253872 3.756380 9 C 2.871889 3.568389 2.669856 3.471030 2.767013 10 H 3.568425 4.419714 3.194241 4.035514 2.912925 11 C 2.670935 3.195272 3.141862 4.031216 3.440565 12 H 3.472182 4.036830 4.030988 4.994294 4.156789 13 H 2.768601 2.914614 3.441200 4.157885 4.014281 14 C 2.669846 3.194198 2.012226 2.446220 2.382035 15 H 2.766974 2.912842 2.382018 2.532506 3.096018 16 H 3.471049 4.035498 2.446258 2.615372 2.532565 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075794 1.801550 0.000000 9 C 2.670920 2.768561 3.472176 0.000000 10 H 3.195294 2.914617 4.036847 1.075771 0.000000 11 C 2.013987 2.383691 2.448120 1.388753 2.120317 12 H 2.448111 2.534068 2.618240 2.131445 2.438462 13 H 2.383704 3.097420 2.534092 2.126178 3.055121 14 C 3.141840 3.441148 4.030983 1.388660 2.120492 15 H 3.440518 4.014213 4.156765 2.126029 3.055224 16 H 4.031218 4.157859 4.994306 2.131559 2.439136 11 12 13 14 15 11 C 0.000000 12 H 1.075794 0.000000 13 H 1.073886 1.801550 0.000000 14 C 2.412185 3.379038 2.704689 0.000000 15 H 2.704450 3.756366 2.554321 1.073859 0.000000 16 H 3.379199 4.253857 3.756548 1.075813 1.801369 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 -1.409224 -0.000033 -0.275738 2 1 0 -1.803871 0.000001 -1.276507 3 6 0 -0.972863 -1.205916 0.257010 4 1 0 -1.292884 -2.126984 -0.197520 5 1 0 -0.814156 -1.276770 1.316711 6 6 0 -0.973555 1.206267 0.256870 7 1 0 -0.815312 1.277536 1.316640 8 1 0 -1.293786 2.126888 -0.198368 9 6 0 1.409219 -0.000317 0.275735 10 1 0 1.803915 -0.000363 1.276483 11 6 0 0.973807 1.206076 -0.256870 12 1 0 1.294216 2.126618 0.198403 13 1 0 0.815594 1.277411 -1.316639 14 6 0 0.972605 -1.206109 -0.257006 15 1 0 0.813864 -1.276909 -1.316705 16 1 0 1.292485 -2.127239 0.197492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926024 4.0583890 2.4802999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0626519168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004319 0.000099 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284506 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001554439 0.000307594 0.000791049 2 1 -0.000037240 -0.000027683 0.000137273 3 6 -0.000466241 -0.000191370 -0.000616004 4 1 0.000554715 0.000116981 0.000010629 5 1 0.000488120 -0.000179908 -0.000372495 6 6 -0.000188972 -0.000128785 -0.000512762 7 1 0.000391059 0.000188815 -0.000323852 8 1 0.000497788 -0.000086227 0.000007178 9 6 -0.001559022 0.000308579 -0.000791019 10 1 0.000039468 -0.000027646 -0.000138163 11 6 0.000191019 -0.000127037 0.000509347 12 1 -0.000498787 -0.000085474 -0.000005773 13 1 -0.000389625 0.000187462 0.000323899 14 6 0.000463668 -0.000189340 0.000620502 15 1 -0.000488116 -0.000181049 0.000372884 16 1 -0.000552273 0.000115090 -0.000012695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559022 RMS 0.000473974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462443 RMS 0.000328064 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04944 0.00832 0.01441 0.01971 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09590 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36698 0.36698 0.36700 0.36703 0.36863 Eigenvalues --- 0.36865 0.36866 0.36870 0.44356 0.47936 Eigenvalues --- 0.48865 0.48998 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62029 0.61566 -0.11238 -0.11236 0.10938 A12 R2 R12 R11 R3 1 0.10937 -0.09061 -0.09060 0.08969 0.08969 RFO step: Lambda0=2.476701817D-07 Lambda=-8.26520631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493897 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62419 0.00066 0.00000 0.00070 0.00070 2.62489 R3 2.62437 0.00036 0.00000 0.00055 0.00055 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80256 0.00146 0.00000 0.01763 0.01763 3.82019 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80588 0.00146 0.00000 0.01397 0.01397 3.81986 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R12 2.62419 0.00067 0.00000 0.00071 0.00071 2.62489 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 A1 2.06258 0.00013 0.00000 0.00031 0.00030 2.06288 A2 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10433 -0.00037 0.00000 -0.00160 -0.00160 2.10273 A4 2.08048 -0.00037 0.00000 -0.00347 -0.00347 2.07701 A5 2.07410 0.00006 0.00000 0.00075 0.00075 2.07484 A6 1.77817 0.00008 0.00000 0.00023 0.00023 1.77840 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75137 0.00031 0.00000 0.00318 0.00318 1.75455 A9 1.68020 0.00027 0.00000 0.00303 0.00303 1.68323 A10 2.07413 0.00009 0.00000 0.00084 0.00083 2.07496 A11 2.08020 -0.00037 0.00000 -0.00325 -0.00325 2.07695 A12 1.77769 0.00013 0.00000 0.00080 0.00080 1.77850 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A14 1.68027 0.00018 0.00000 0.00275 0.00275 1.68302 A15 1.75174 0.00027 0.00000 0.00260 0.00261 1.75435 A16 2.06217 0.00019 0.00000 0.00063 0.00063 2.06280 A17 2.06258 0.00013 0.00000 0.00030 0.00030 2.06289 A18 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A19 1.77768 0.00013 0.00000 0.00082 0.00082 1.77850 A20 1.75173 0.00027 0.00000 0.00261 0.00261 1.75435 A21 1.68029 0.00018 0.00000 0.00274 0.00274 1.68303 A22 2.08018 -0.00037 0.00000 -0.00324 -0.00324 2.07694 A23 2.07415 0.00009 0.00000 0.00082 0.00081 2.07496 A24 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A25 1.77818 0.00008 0.00000 0.00022 0.00022 1.77840 A26 1.68018 0.00027 0.00000 0.00303 0.00303 1.68321 A27 1.75141 0.00030 0.00000 0.00315 0.00315 1.75457 A28 2.07408 0.00006 0.00000 0.00077 0.00076 2.07484 A29 2.08048 -0.00037 0.00000 -0.00347 -0.00347 2.07701 A30 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 D1 -0.31105 -0.00035 0.00000 -0.00391 -0.00391 -0.31495 D2 -2.87293 0.00032 0.00000 0.00271 0.00270 -2.87023 D3 1.59378 -0.00008 0.00000 -0.00132 -0.00133 1.59245 D4 -3.09889 -0.00025 0.00000 -0.00198 -0.00197 -3.10086 D5 0.62241 0.00042 0.00000 0.00464 0.00464 0.62704 D6 -1.19407 0.00002 0.00000 0.00061 0.00061 -1.19346 D7 2.87237 -0.00027 0.00000 -0.00204 -0.00204 2.87033 D8 0.31030 0.00032 0.00000 0.00440 0.00440 0.31470 D9 -1.59454 0.00005 0.00000 0.00205 0.00205 -1.59249 D10 -0.62289 -0.00038 0.00000 -0.00404 -0.00404 -0.62693 D11 3.09823 0.00021 0.00000 0.00240 0.00240 3.10063 D12 1.19339 -0.00006 0.00000 0.00005 0.00005 1.19343 D13 0.95843 0.00031 0.00000 0.00092 0.00092 0.95935 D14 -1.15797 0.00014 0.00000 -0.00089 -0.00089 -1.15886 D15 3.10592 0.00005 0.00000 -0.00159 -0.00159 3.10433 D16 3.10590 0.00005 0.00000 -0.00157 -0.00157 3.10432 D17 0.98950 -0.00012 0.00000 -0.00339 -0.00339 0.98611 D18 -1.02980 -0.00021 0.00000 -0.00408 -0.00409 -1.03388 D19 -1.15799 0.00015 0.00000 -0.00088 -0.00087 -1.15887 D20 3.00879 -0.00002 0.00000 -0.00269 -0.00269 3.00610 D21 0.98949 -0.00012 0.00000 -0.00338 -0.00338 0.98611 D22 -0.95746 -0.00033 0.00000 -0.00176 -0.00177 -0.95922 D23 -3.10456 -0.00008 0.00000 0.00048 0.00048 -3.10408 D24 1.15893 -0.00014 0.00000 0.00016 0.00016 1.15909 D25 1.15890 -0.00014 0.00000 0.00018 0.00018 1.15908 D26 -0.98820 0.00011 0.00000 0.00243 0.00243 -0.98577 D27 -3.00790 0.00004 0.00000 0.00211 0.00211 -3.00579 D28 -3.10459 -0.00008 0.00000 0.00050 0.00050 -3.10408 D29 1.03149 0.00017 0.00000 0.00275 0.00275 1.03425 D30 -0.98820 0.00011 0.00000 0.00243 0.00243 -0.98577 D31 -1.59461 0.00005 0.00000 0.00209 0.00209 -1.59252 D32 0.31021 0.00032 0.00000 0.00446 0.00446 0.31467 D33 2.87229 -0.00027 0.00000 -0.00199 -0.00199 2.87030 D34 1.19337 -0.00005 0.00000 0.00005 0.00005 1.19342 D35 3.09819 0.00021 0.00000 0.00243 0.00242 3.10061 D36 -0.62292 -0.00038 0.00000 -0.00402 -0.00402 -0.62694 D37 1.59383 -0.00008 0.00000 -0.00135 -0.00135 1.59247 D38 -2.87291 0.00032 0.00000 0.00269 0.00268 -2.87022 D39 -0.31106 -0.00035 0.00000 -0.00390 -0.00389 -0.31495 D40 -1.19407 0.00002 0.00000 0.00062 0.00062 -1.19345 D41 0.62238 0.00042 0.00000 0.00466 0.00466 0.62704 D42 -3.09895 -0.00025 0.00000 -0.00193 -0.00192 -3.10088 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015514 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-4.122645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407574 -0.000309 0.307707 2 1 0 1.778050 -0.000375 1.317848 3 6 0 0.982708 -1.206028 -0.235565 4 1 0 1.295501 -2.125633 0.226995 5 1 0 0.851699 -1.278263 -1.299375 6 6 0 0.983174 1.205623 -0.235483 7 1 0 0.852057 1.278073 -1.299250 8 1 0 1.296178 2.125027 0.227320 9 6 0 -1.407522 0.000316 -0.307726 10 1 0 -1.778020 0.000414 -1.317859 11 6 0 -0.982583 1.206063 0.235453 12 1 0 -1.295176 2.125602 -0.227362 13 1 0 -0.851436 1.278469 1.299219 14 6 0 -0.983188 -1.205591 0.235544 15 1 0 -0.852196 -1.277881 1.299352 16 1 0 -1.296406 -2.125057 -0.227006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389033 2.121146 0.000000 4 H 2.129807 2.437116 1.075860 0.000000 5 H 2.127176 3.056302 1.074277 1.801333 0.000000 6 C 1.389044 2.121107 2.411651 3.377677 2.705336 7 H 2.127246 3.056321 2.705412 3.756499 2.556336 8 H 2.129771 2.436962 3.377640 4.250660 3.756427 9 C 2.881584 3.576362 2.678372 3.480218 2.778887 10 H 3.576377 4.426352 3.201325 4.043907 2.924172 11 C 2.678321 3.201276 3.146810 4.036080 3.448502 12 H 3.480036 4.043782 4.035911 4.999104 4.164682 13 H 2.778758 2.924036 3.448532 4.164963 4.023710 14 C 2.678368 3.201307 2.021557 2.457432 2.393338 15 H 2.778869 2.924135 2.393326 2.545827 3.107514 16 H 3.480227 4.043901 2.457448 2.631369 2.545858 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075854 1.801386 0.000000 9 C 2.678322 2.778756 3.480038 0.000000 10 H 3.201290 2.924050 4.043792 1.075935 0.000000 11 C 2.021381 2.392991 2.457094 1.389044 2.121105 12 H 2.457092 2.545164 2.630941 2.129770 2.436954 13 H 2.392992 3.107078 2.545167 2.127247 3.056318 14 C 3.146808 3.448523 4.035913 1.389034 2.121148 15 H 3.448492 4.023695 4.164679 2.127176 3.056302 16 H 4.036085 4.164961 4.999112 2.129806 2.437117 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 1.074263 1.801386 0.000000 14 C 2.411655 3.377642 2.705424 0.000000 15 H 2.705340 3.756432 2.556350 1.074278 0.000000 16 H 3.377679 4.250659 3.756508 1.075860 1.801332 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 -1.413853 -0.000004 -0.277311 2 1 0 -1.806015 0.000013 -1.279232 3 6 0 -0.977654 -1.205819 0.256687 4 1 0 -1.300554 -2.125354 -0.199017 5 1 0 -0.823763 -1.278082 1.317426 6 6 0 -0.977567 1.205831 0.256598 7 1 0 -0.823536 1.278254 1.317292 8 1 0 -1.300262 2.125306 -0.199358 9 6 0 1.413854 -0.000025 0.277306 10 1 0 1.806037 -0.000010 1.279219 11 6 0 0.977584 1.205819 -0.256597 12 1 0 1.300290 2.125287 0.199367 13 1 0 0.823556 1.278253 -1.317290 14 6 0 0.977632 -1.205835 -0.256684 15 1 0 0.823726 -1.278097 -1.317421 16 1 0 1.300536 -2.125372 0.199015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930257 4.0289104 2.4702886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344877341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000631 -0.000047 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320424 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322048 0.000001401 0.000260270 2 1 -0.000036496 -0.000004378 -0.000047224 3 6 -0.000051105 -0.000231764 -0.000142828 4 1 0.000056626 -0.000096587 0.000017503 5 1 -0.000079667 0.000020884 0.000030119 6 6 -0.000076768 0.000228117 -0.000128837 7 1 -0.000052309 -0.000021540 0.000020095 8 1 0.000072255 0.000103614 0.000001680 9 6 0.000321362 0.000001757 -0.000260454 10 1 0.000037136 -0.000004862 0.000046820 11 6 0.000077110 0.000228248 0.000128318 12 1 -0.000072597 0.000103346 -0.000001236 13 1 0.000052768 -0.000021699 -0.000019776 14 6 0.000050315 -0.000230740 0.000143662 15 1 0.000079106 0.000020825 -0.000030289 16 1 -0.000055688 -0.000096621 -0.000017823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322048 RMS 0.000123489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257605 RMS 0.000087590 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04948 0.00817 0.01451 0.01953 0.02402 Eigenvalues --- 0.02403 0.03558 0.04526 0.06035 0.06153 Eigenvalues --- 0.06174 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10472 0.11522 0.14744 0.15105 Eigenvalues --- 0.15442 0.16975 0.22075 0.36483 0.36494 Eigenvalues --- 0.36698 0.36698 0.36700 0.36708 0.36863 Eigenvalues --- 0.36865 0.36866 0.36893 0.44388 0.47943 Eigenvalues --- 0.48865 0.48894 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62142 -0.61446 0.11346 0.11344 -0.10812 A12 R11 R3 R2 R12 1 -0.10810 -0.09088 -0.09088 0.08940 0.08938 RFO step: Lambda0=1.889559481D-10 Lambda=-4.06579142D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084127 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82019 -0.00025 0.00000 -0.00160 -0.00160 3.81859 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81986 -0.00023 0.00000 -0.00121 -0.00121 3.81864 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00003 0.00003 2.07705 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07503 A6 1.77840 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A10 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A11 2.07695 0.00006 0.00000 0.00015 0.00015 2.07709 A12 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68302 0.00003 0.00000 0.00012 0.00012 1.68315 A15 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A16 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A17 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A20 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A21 1.68303 0.00003 0.00000 0.00012 0.00012 1.68315 A22 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A23 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A24 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A25 1.77840 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A26 1.68321 0.00001 0.00000 -0.00006 -0.00006 1.68315 A27 1.75457 0.00001 0.00000 0.00046 0.00046 1.75503 A28 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07503 A29 2.07701 0.00006 0.00000 0.00003 0.00003 2.07704 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 -0.31495 0.00002 0.00000 -0.00009 -0.00009 -0.31504 D2 -2.87023 -0.00004 0.00000 -0.00057 -0.00057 -2.87080 D3 1.59245 0.00001 0.00000 -0.00004 -0.00004 1.59241 D4 -3.10086 -0.00008 0.00000 -0.00134 -0.00134 -3.10221 D5 0.62704 -0.00014 0.00000 -0.00183 -0.00183 0.62521 D6 -1.19346 -0.00009 0.00000 -0.00130 -0.00130 -1.19476 D7 2.87033 0.00002 0.00000 0.00064 0.00064 2.87096 D8 0.31470 -0.00001 0.00000 0.00035 0.00035 0.31505 D9 -1.59249 -0.00001 0.00000 0.00019 0.00019 -1.59230 D10 -0.62693 0.00012 0.00000 0.00188 0.00188 -0.62505 D11 3.10063 0.00009 0.00000 0.00160 0.00160 3.10223 D12 1.19343 0.00009 0.00000 0.00143 0.00143 1.19487 D13 0.95935 -0.00008 0.00000 -0.00045 -0.00045 0.95890 D14 -1.15886 -0.00004 0.00000 -0.00041 -0.00041 -1.15928 D15 3.10433 -0.00004 0.00000 -0.00054 -0.00054 3.10379 D16 3.10432 -0.00004 0.00000 -0.00054 -0.00054 3.10379 D17 0.98611 0.00000 0.00000 -0.00050 -0.00050 0.98561 D18 -1.03388 0.00000 0.00000 -0.00062 -0.00062 -1.03451 D19 -1.15887 -0.00004 0.00000 -0.00041 -0.00041 -1.15928 D20 3.00610 0.00000 0.00000 -0.00037 -0.00037 3.00573 D21 0.98611 0.00000 0.00000 -0.00050 -0.00050 0.98561 D22 -0.95922 0.00008 0.00000 0.00005 0.00005 -0.95917 D23 -3.10408 0.00004 0.00000 0.00002 0.00002 -3.10406 D24 1.15909 0.00004 0.00000 -0.00010 -0.00010 1.15898 D25 1.15908 0.00004 0.00000 -0.00010 -0.00010 1.15898 D26 -0.98577 -0.00001 0.00000 -0.00014 -0.00014 -0.98591 D27 -3.00579 -0.00001 0.00000 -0.00026 -0.00026 -3.00605 D28 -3.10408 0.00004 0.00000 0.00002 0.00002 -3.10406 D29 1.03425 0.00000 0.00000 -0.00002 -0.00002 1.03423 D30 -0.98577 -0.00001 0.00000 -0.00014 -0.00014 -0.98591 D31 -1.59252 -0.00001 0.00000 0.00021 0.00021 -1.59231 D32 0.31467 0.00000 0.00000 0.00038 0.00038 0.31505 D33 2.87030 0.00002 0.00000 0.00066 0.00066 2.87096 D34 1.19342 0.00009 0.00000 0.00144 0.00144 1.19486 D35 3.10061 0.00009 0.00000 0.00161 0.00161 3.10222 D36 -0.62694 0.00012 0.00000 0.00189 0.00189 -0.62505 D37 1.59247 0.00001 0.00000 -0.00006 -0.00006 1.59242 D38 -2.87022 -0.00004 0.00000 -0.00058 -0.00058 -2.87080 D39 -0.31495 0.00002 0.00000 -0.00009 -0.00009 -0.31504 D40 -1.19345 -0.00009 0.00000 -0.00130 -0.00130 -1.19476 D41 0.62704 -0.00014 0.00000 -0.00183 -0.00183 0.62521 D42 -3.10088 -0.00008 0.00000 -0.00133 -0.00133 -3.10221 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003337 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-2.033784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406161 -0.000252 0.307796 2 1 0 1.776298 -0.000258 1.317982 3 6 0 0.982258 -1.206558 -0.235617 4 1 0 1.295706 -2.126042 0.227073 5 1 0 0.851018 -1.278990 -1.299358 6 6 0 0.982780 1.206159 -0.235749 7 1 0 0.851426 1.278472 -1.299478 8 1 0 1.296609 2.125587 0.226790 9 6 0 -1.406110 0.000373 -0.307817 10 1 0 -1.776254 0.000527 -1.318001 11 6 0 -0.982189 1.206599 0.235718 12 1 0 -1.295610 2.126162 -0.226828 13 1 0 -0.850801 1.278862 1.299447 14 6 0 -0.982743 -1.206120 0.235599 15 1 0 -0.851528 -1.278607 1.299339 16 1 0 -1.296606 -2.125464 -0.227085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121162 0.000000 4 H 2.130187 2.437213 1.076002 0.000000 5 H 2.127510 3.056430 1.074251 1.801454 0.000000 6 C 1.389288 2.121130 2.412718 3.378711 2.706398 7 H 2.127486 3.056409 2.706343 3.757453 2.557462 8 H 2.130200 2.437215 3.378732 4.251628 3.757502 9 C 2.878862 3.573646 2.676975 3.479591 2.777507 10 H 3.573651 4.423690 3.199688 4.043079 2.922340 11 C 2.676920 3.199539 3.147148 4.036753 3.448950 12 H 3.479515 4.042860 4.036804 5.000218 4.165740 13 H 2.777298 2.922010 3.448745 4.165435 4.024000 14 C 2.676974 3.199682 2.020712 2.457164 2.392505 15 H 2.777500 2.922327 2.392500 2.545293 3.106749 16 H 3.479594 4.043078 2.457170 2.631794 2.545305 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676921 2.777300 3.479516 0.000000 10 H 3.199545 2.922018 4.042864 1.075861 0.000000 11 C 2.020738 2.392517 2.457141 1.389288 2.121130 12 H 2.457141 2.545372 2.631610 2.130200 2.437212 13 H 2.392516 3.106764 2.545370 2.127487 3.056409 14 C 3.147148 3.448744 4.036805 1.389304 2.121162 15 H 3.448948 4.023997 4.165740 2.127511 3.056431 16 H 4.036755 4.165435 5.000220 2.130186 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378732 2.706348 0.000000 15 H 2.706401 3.757505 2.557469 1.074251 0.000000 16 H 3.378711 4.251627 3.757457 1.076002 1.801454 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 -1.412413 0.000025 -0.277578 2 1 0 -1.804132 0.000098 -1.279593 3 6 0 -0.977219 -1.206373 0.256627 4 1 0 -1.300720 -2.125788 -0.199226 5 1 0 -0.823209 -1.278830 1.317309 6 6 0 -0.977206 1.206345 0.256752 7 1 0 -0.823051 1.278632 1.317419 8 1 0 -1.300682 2.125840 -0.198956 9 6 0 1.412414 0.000032 0.277576 10 1 0 1.804140 0.000108 1.279588 11 6 0 0.977199 1.206350 -0.256752 12 1 0 1.300670 2.125846 0.198959 13 1 0 0.823042 1.278640 -1.317418 14 6 0 0.977224 -1.206369 -0.256626 15 1 0 0.823208 -1.278829 -1.317307 16 1 0 1.300736 -2.125781 0.199227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895920 4.0334931 2.4711738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453456795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\chair transition state opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000056 -0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322326 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022029 0.000003523 0.000017665 2 1 -0.000004641 -0.000002250 0.000000375 3 6 -0.000038707 0.000047288 0.000008536 4 1 0.000017907 0.000014610 -0.000004190 5 1 -0.000007604 0.000026589 0.000007209 6 6 -0.000028819 -0.000051660 0.000010933 7 1 -0.000006557 -0.000022350 0.000004054 8 1 0.000020307 -0.000015902 -0.000004246 9 6 -0.000021998 0.000003754 -0.000017687 10 1 0.000004778 -0.000002328 -0.000000425 11 6 0.000028677 -0.000051608 -0.000011000 12 1 -0.000020329 -0.000015883 0.000004330 13 1 0.000006591 -0.000022442 -0.000004022 14 6 0.000038659 0.000047426 -0.000008461 15 1 0.000007274 0.000026711 -0.000007219 16 1 -0.000017568 0.000014521 0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051660 RMS 0.000021281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072134 RMS 0.000020535 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04948 0.00751 0.01189 0.02125 0.02402 Eigenvalues --- 0.02497 0.03557 0.04529 0.05188 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10274 0.11517 0.14752 0.15111 Eigenvalues --- 0.16382 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36698 0.36699 0.36700 0.36758 0.36863 Eigenvalues --- 0.36865 0.36867 0.36888 0.44378 0.47941 Eigenvalues --- 0.48865 0.49761 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62273 0.61352 -0.11189 -0.11186 0.11009 A12 R11 R3 R2 R12 1 0.11007 0.09095 0.09095 -0.08944 -0.08942 RFO step: Lambda0=1.615803158D-09 Lambda=-3.37912273D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041054 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81859 -0.00002 0.00000 -0.00028 -0.00028 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81864 -0.00001 0.00000 -0.00048 -0.00048 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A4 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A5 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77757 0.00001 0.00000 0.00000 0.00000 1.77758 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75502 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A10 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A11 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A12 1.77751 0.00001 0.00000 -0.00003 -0.00003 1.77748 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68315 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A19 1.77751 0.00001 0.00000 -0.00003 -0.00003 1.77748 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A21 1.68315 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A22 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A23 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77757 0.00001 0.00000 0.00000 0.00000 1.77758 A26 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A27 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A28 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07704 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -0.31504 -0.00001 0.00000 -0.00035 -0.00035 -0.31539 D2 -2.87080 0.00000 0.00000 -0.00023 -0.00023 -2.87104 D3 1.59241 0.00001 0.00000 -0.00005 -0.00005 1.59235 D4 -3.10221 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D5 0.62521 0.00000 0.00000 -0.00036 -0.00036 0.62486 D6 -1.19476 0.00001 0.00000 -0.00018 -0.00018 -1.19494 D7 2.87096 0.00000 0.00000 0.00033 0.00033 2.87130 D8 0.31505 0.00001 0.00000 0.00055 0.00055 0.31560 D9 -1.59230 -0.00001 0.00000 0.00021 0.00021 -1.59209 D10 -0.62505 0.00000 0.00000 0.00045 0.00045 -0.62460 D11 3.10223 0.00001 0.00000 0.00067 0.00067 3.10289 D12 1.19487 -0.00001 0.00000 0.00033 0.00033 1.19520 D13 0.95890 0.00003 0.00000 0.00042 0.00042 0.95932 D14 -1.15928 0.00002 0.00000 0.00059 0.00059 -1.15869 D15 3.10379 0.00001 0.00000 0.00040 0.00040 3.10419 D16 3.10379 0.00001 0.00000 0.00040 0.00040 3.10419 D17 0.98561 0.00001 0.00000 0.00057 0.00057 0.98618 D18 -1.03451 -0.00001 0.00000 0.00038 0.00038 -1.03413 D19 -1.15928 0.00002 0.00000 0.00059 0.00059 -1.15869 D20 3.00573 0.00002 0.00000 0.00075 0.00075 3.00648 D21 0.98561 0.00001 0.00000 0.00056 0.00056 0.98618 D22 -0.95917 -0.00003 0.00000 -0.00072 -0.00072 -0.95989 D23 -3.10406 -0.00001 0.00000 -0.00075 -0.00075 -3.10481 D24 1.15898 -0.00002 0.00000 -0.00093 -0.00093 1.15805 D25 1.15898 -0.00002 0.00000 -0.00093 -0.00093 1.15805 D26 -0.98591 0.00000 0.00000 -0.00096 -0.00096 -0.98687 D27 -3.00605 -0.00002 0.00000 -0.00113 -0.00113 -3.00719 D28 -3.10406 -0.00001 0.00000 -0.00075 -0.00075 -3.10481 D29 1.03423 0.00001 0.00000 -0.00078 -0.00078 1.03345 D30 -0.98591 0.00000 0.00000 -0.00096 -0.00096 -0.98687 D31 -1.59231 -0.00001 0.00000 0.00022 0.00022 -1.59209 D32 0.31505 0.00001 0.00000 0.00056 0.00056 0.31560 D33 2.87096 0.00000 0.00000 0.00034 0.00034 2.87130 D34 1.19486 -0.00001 0.00000 0.00034 0.00034 1.19520 D35 3.10222 0.00001 0.00000 0.00067 0.00067 3.10290 D36 -0.62505 0.00000 0.00000 0.00046 0.00046 -0.62460 D37 1.59242 0.00000 0.00000 -0.00006 -0.00006 1.59235 D38 -2.87080 0.00000 0.00000 -0.00024 -0.00024 -2.87104 D39 -0.31504 -0.00001 0.00000 -0.00035 -0.00035 -0.31539 D40 -1.19476 0.00001 0.00000 -0.00018 -0.00018 -1.19494 D41 0.62521 0.00000 0.00000 -0.00036 -0.00036 0.62486 D42 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.681538D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1776 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8475 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5554 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4378 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8899 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0087 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8437 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4372 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5523 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1776 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8438 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5523 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4372 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0086 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8899 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8475 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4375 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5558 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8904 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0059 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4849 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2383 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7434 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8221 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4547 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4941 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0512 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2323 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8126 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7445 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.461 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9409 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4217 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.834 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.834 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4714 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2729 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4217 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2157 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4714 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9562 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8496 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4049 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4049 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4886 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.234 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8496 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2569 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4886 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2328 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0508 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4937 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4607 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7443 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8129 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2387 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4849 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0504 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4544 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.822 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406161 -0.000252 0.307796 2 1 0 1.776298 -0.000258 1.317982 3 6 0 0.982258 -1.206558 -0.235617 4 1 0 1.295706 -2.126042 0.227073 5 1 0 0.851018 -1.278990 -1.299358 6 6 0 0.982780 1.206159 -0.235749 7 1 0 0.851426 1.278472 -1.299478 8 1 0 1.296609 2.125587 0.226790 9 6 0 -1.406110 0.000373 -0.307817 10 1 0 -1.776254 0.000527 -1.318001 11 6 0 -0.982189 1.206599 0.235718 12 1 0 -1.295610 2.126162 -0.226828 13 1 0 -0.850801 1.278862 1.299447 14 6 0 -0.982743 -1.206120 0.235599 15 1 0 -0.851528 -1.278607 1.299339 16 1 0 -1.296606 -2.125464 -0.227085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121162 0.000000 4 H 2.130187 2.437213 1.076002 0.000000 5 H 2.127510 3.056430 1.074251 1.801454 0.000000 6 C 1.389288 2.121130 2.412718 3.378711 2.706398 7 H 2.127486 3.056409 2.706343 3.757453 2.557462 8 H 2.130200 2.437215 3.378732 4.251628 3.757502 9 C 2.878862 3.573646 2.676975 3.479591 2.777507 10 H 3.573651 4.423690 3.199688 4.043079 2.922340 11 C 2.676920 3.199539 3.147148 4.036753 3.448950 12 H 3.479515 4.042860 4.036804 5.000218 4.165740 13 H 2.777298 2.922010 3.448745 4.165435 4.024000 14 C 2.676974 3.199682 2.020712 2.457164 2.392505 15 H 2.777500 2.922327 2.392500 2.545293 3.106749 16 H 3.479594 4.043078 2.457170 2.631794 2.545305 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676921 2.777300 3.479516 0.000000 10 H 3.199545 2.922018 4.042864 1.075861 0.000000 11 C 2.020738 2.392517 2.457141 1.389288 2.121130 12 H 2.457141 2.545372 2.631610 2.130200 2.437212 13 H 2.392516 3.106764 2.545370 2.127487 3.056409 14 C 3.147148 3.448744 4.036805 1.389304 2.121162 15 H 3.448948 4.023997 4.165740 2.127511 3.056431 16 H 4.036755 4.165435 5.000220 2.130186 2.437211 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378732 2.706348 0.000000 15 H 2.706401 3.757505 2.557469 1.074251 0.000000 16 H 3.378711 4.251627 3.757457 1.076002 1.801454 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 -1.412413 0.000025 -0.277578 2 1 0 -1.804132 0.000098 -1.279593 3 6 0 -0.977219 -1.206373 0.256627 4 1 0 -1.300720 -2.125788 -0.199226 5 1 0 -0.823209 -1.278830 1.317309 6 6 0 -0.977206 1.206345 0.256752 7 1 0 -0.823051 1.278632 1.317419 8 1 0 -1.300682 2.125840 -0.198956 9 6 0 1.412414 0.000032 0.277576 10 1 0 1.804140 0.000108 1.279588 11 6 0 0.977199 1.206350 -0.256752 12 1 0 1.300670 2.125846 0.198959 13 1 0 0.823042 1.278640 -1.317418 14 6 0 0.977224 -1.206369 -0.256626 15 1 0 0.823208 -1.278829 -1.317307 16 1 0 1.300736 -2.125781 0.199227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895920 4.0334931 2.4711738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438472 -0.044487 -0.049697 0.438493 2 H 0.407693 0.468774 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042395 5.372919 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471790 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112722 0.003382 0.000558 5.372950 7 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055771 0.001084 -0.006375 -0.055777 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055777 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006378 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055771 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049700 -0.044484 -0.052703 0.000010 -0.055777 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055777 0.000218 0.093316 -0.010548 7 H 0.474370 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471775 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438493 -0.044484 10 H 0.000397 -0.000016 0.407693 0.468774 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438493 -0.042400 5.372951 0.387631 12 H -0.000563 -0.000291 -0.044484 -0.002379 0.387631 0.471776 13 H 0.000957 -0.000563 -0.049700 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438472 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049697 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006378 -0.055771 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020980 -0.010548 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049700 0.438472 -0.049697 -0.044487 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474371 0.000558 0.001850 -0.000042 14 C 0.000558 5.372918 0.397061 0.387630 15 H 0.001850 0.397061 0.474376 -0.024087 16 H -0.000042 0.387630 -0.024087 0.471790 Mulliken charges: 1 1 C -0.225048 2 H 0.207327 3 C -0.433384 4 H 0.218414 5 H 0.223825 6 C -0.433385 7 H 0.223828 8 H 0.218422 9 C -0.225048 10 H 0.207327 11 C -0.433385 12 H 0.218422 13 H 0.223828 14 C -0.433384 15 H 0.223825 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008856 6 C 0.008866 9 C -0.017720 11 C 0.008865 14 C 0.008855 Electronic spatial extent (au): = 569.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0016 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6956 YYYY= -308.3050 ZZZZ= -86.4890 XXXY= -0.0002 XXXZ= 13.2317 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4664 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317453456795D+02 E-N=-1.001830686635D+03 KE= 2.312257301616D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|HS3911|12-Mar-2014| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,1.4061606677,-0.0002519761,0.3077959543|H,1.7762983218,-0. 0002579853,1.3179819352|C,0.9822582511,-1.2065583864,-0.2356169817|H,1 .2957056605,-2.1260416368,0.2270729516|H,0.8510178078,-1.2789896419,-1 .299357952|C,0.9827797446,1.2061592277,-0.2357489756|H,0.8514255383,1. 2784720237,-1.2994779486|H,1.296609379,2.1255867103,0.2267900777|C,-1. 4061096628,0.0003729476,-0.3078173352|H,-1.7762542215,0.0005269965,-1. 3180007762|C,-0.982188962,1.2065988813,0.2357183974|H,-1.2956096776,2. 12616238,-0.2268277449|H,-0.8508013447,1.2788621897,1.2994465343|C,-0. 9827431269,-1.2061200707,0.2355990541|H,-0.8515283799,-1.2786066237,1. 2993394656|H,-1.2966059256,-2.1254644058,-0.2270854262||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.531e-009|RMSF=2.128e-005|D ipole=-0.0000003,0.0000686,-0.0000005|Quadrupole=-4.0866374,2.4723394, 1.6142979,0.0014705,1.3840385,-0.0003139|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:38:56 2014.