Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9540. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chai r_ts_frozen_opt_d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 -1.45284 -0.00106 0.29955 H -1.81641 -0.0011 1.32007 C -1.05763 -1.2139 -0.25063 H -1.37491 -2.1382 0.21757 H -0.91451 -1.28637 -1.32183 C -1.05956 1.21238 -0.25108 H -1.37787 2.13638 0.2171 H -0.91695 1.28454 -1.3223 C 1.45296 0.00111 -0.29946 H 1.81667 0.00164 -1.31994 C 1.05962 -1.2124 0.25056 H 1.37865 -2.13616 -0.21757 H 0.91644 -1.28527 1.32172 C 1.05747 1.21392 0.25106 H 1.3745 2.13844 -0.21692 H 0.9142 1.28578 1.32221 Add virtual bond connecting atoms C11 and C3 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.11D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0834 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3894 estimate D2E/DX2 ! ! R4 R(3,4) 1.0836 estimate D2E/DX2 ! ! R5 R(3,5) 1.0831 estimate D2E/DX2 ! ! R6 R(3,11) 2.1758 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0836 estimate D2E/DX2 ! ! R8 R(6,8) 1.0831 estimate D2E/DX2 ! ! R9 R(6,14) 2.1758 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0834 estimate D2E/DX2 ! ! R11 R(9,11) 1.3892 estimate D2E/DX2 ! ! R12 R(9,14) 1.3894 estimate D2E/DX2 ! ! R13 R(11,12) 1.0836 estimate D2E/DX2 ! ! R14 R(11,13) 1.0831 estimate D2E/DX2 ! ! R15 R(14,15) 1.0836 estimate D2E/DX2 ! ! R16 R(14,16) 1.0831 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.938 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.9284 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.6695 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.3586 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.1882 estimate D2E/DX2 ! ! A6 A(1,3,11) 100.6615 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.1377 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.7184 estimate D2E/DX2 ! ! A9 A(5,3,11) 95.6975 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.3626 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.1725 estimate D2E/DX2 ! ! A12 A(1,6,14) 100.6362 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.154 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.6902 estimate D2E/DX2 ! ! A15 A(8,6,14) 95.7446 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.9323 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.9291 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.6711 estimate D2E/DX2 ! ! A19 A(3,11,9) 100.6569 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.7423 estimate D2E/DX2 ! ! A21 A(3,11,13) 95.6884 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.3581 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.1926 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.1285 estimate D2E/DX2 ! ! A25 A(6,14,9) 100.6559 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.6958 estimate D2E/DX2 ! ! A27 A(6,14,16) 95.7153 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.3632 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.1726 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.1546 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 17.335 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 165.7279 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.5116 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 179.1506 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -32.4565 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 70.304 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -17.3001 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -165.707 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 91.4971 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -179.1174 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 32.4757 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -70.3201 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.5972 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.5173 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.568 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.5112 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.5687 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.346 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.567 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.353 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.2678 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.6442 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.5533 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -66.5074 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.5439 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.547 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.3923 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -66.5109 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.3982 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.3374 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -91.5234 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 17.3489 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 165.7283 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 70.2798 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 179.1521 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -32.4684 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 91.4951 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -17.3221 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -165.7318 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -70.3087 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -179.1259 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 32.4644 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 -1.452837 -0.001059 0.299551 2 1 0 -1.816407 -0.001100 1.320073 3 6 0 -1.057629 -1.213897 -0.250633 4 1 0 -1.374911 -2.138198 0.217572 5 1 0 -0.914510 -1.286368 -1.321834 6 6 0 -1.059560 1.212383 -0.251084 7 1 0 -1.377870 2.136379 0.217101 8 1 0 -0.916947 1.284536 -1.322301 9 6 0 1.452965 0.001113 -0.299462 10 1 0 1.816668 0.001637 -1.319944 11 6 0 1.059622 -1.212402 0.250556 12 1 0 1.378650 -2.136160 -0.217568 13 1 0 0.916439 -1.285274 1.321717 14 6 0 1.057470 1.213917 0.251056 15 1 0 1.374497 2.138438 -0.216924 16 1 0 0.914202 1.285780 1.322206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083351 0.000000 3 C 1.389197 2.124556 0.000000 4 H 2.140129 2.444916 1.083612 0.000000 5 H 2.137920 3.073272 1.083146 1.818613 0.000000 6 C 1.389355 2.124592 2.426281 3.397864 2.722371 7 H 2.140341 2.444929 3.397894 4.274578 3.781299 8 H 2.137834 3.073114 2.722211 3.781011 2.570905 9 C 2.966902 3.648519 2.789573 3.583414 2.882323 10 H 3.648620 4.490983 3.298868 4.138722 3.019651 11 C 2.789660 3.298888 2.175763 2.604830 2.524892 12 H 3.583767 4.138987 2.605210 2.787732 2.683306 13 H 2.882273 3.019528 2.524742 2.682704 3.215701 14 C 2.789294 3.298217 3.258776 4.141772 3.551635 15 H 3.583017 4.137856 4.141802 5.102710 4.264935 16 H 2.881779 3.018657 3.551102 4.264256 4.117168 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.083074 1.818748 0.000000 9 C 2.789677 3.583270 2.882682 0.000000 10 H 3.298644 4.138200 3.019683 1.083357 0.000000 11 C 3.259165 4.142080 3.551817 1.389193 2.124495 12 H 4.142310 5.103130 4.265133 2.140132 2.444846 13 H 3.551980 4.265178 4.117773 2.137960 3.073259 14 C 2.175767 2.604414 2.525621 1.389381 2.124628 15 H 2.604492 2.786379 2.683603 2.140357 2.445012 16 H 2.525146 2.682978 3.216601 2.137860 3.073178 11 12 13 14 15 11 C 0.000000 12 H 1.083627 0.000000 13 H 1.083142 1.818529 0.000000 14 C 2.426320 3.397909 2.722528 0.000000 15 H 3.397913 4.274601 3.781407 1.083628 0.000000 16 H 2.722222 3.781044 2.571055 1.083075 1.818740 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 -1.452837 0.001059 -0.299551 2 1 0 -1.816407 0.001100 -1.320073 3 6 0 -1.057629 1.213897 0.250633 4 1 0 -1.374911 2.138198 -0.217572 5 1 0 -0.914510 1.286368 1.321834 6 6 0 -1.059560 -1.212383 0.251084 7 1 0 -1.377870 -2.136379 -0.217101 8 1 0 -0.916947 -1.284536 1.322301 9 6 0 1.452965 -0.001113 0.299462 10 1 0 1.816668 -0.001637 1.319943 11 6 0 1.059622 1.212402 -0.250556 12 1 0 1.378650 2.136160 0.217568 13 1 0 0.916439 1.285274 -1.321717 14 6 0 1.057470 -1.213917 -0.251056 15 1 0 1.374497 -2.138438 0.216924 16 1 0 0.914202 -1.285780 -1.322206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273233 3.6611345 2.3198466 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 226.8706311944 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= 1.17D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724491. 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) = -231.614780336 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0030 ********************************************************************** 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 -- -11.17437 -11.17371 -11.17351 -11.17325 -11.15560 Alpha occ. eigenvalues -- -11.15560 -1.08675 -1.03632 -0.93830 -0.87721 Alpha occ. eigenvalues -- -0.75543 -0.74373 -0.64892 -0.63231 -0.59881 Alpha occ. eigenvalues -- -0.57421 -0.52570 -0.50828 -0.50192 -0.49685 Alpha occ. eigenvalues -- -0.47673 -0.30984 -0.29818 Alpha virt. eigenvalues -- 0.15874 0.16539 0.27999 0.28683 0.31204 Alpha virt. eigenvalues -- 0.32036 0.32542 0.32707 0.37363 0.38067 Alpha virt. eigenvalues -- 0.38301 0.38424 0.41409 0.53168 0.53839 Alpha virt. eigenvalues -- 0.57405 0.58007 0.87650 0.87745 0.88770 Alpha virt. eigenvalues -- 0.93774 0.98423 0.99368 1.06071 1.06808 Alpha virt. eigenvalues -- 1.07472 1.08879 1.12253 1.12750 1.18601 Alpha virt. eigenvalues -- 1.24838 1.29049 1.29378 1.30771 1.32912 Alpha virt. eigenvalues -- 1.33706 1.37532 1.39485 1.39857 1.42444 Alpha virt. eigenvalues -- 1.44426 1.49071 1.60290 1.62154 1.64873 Alpha virt. eigenvalues -- 1.74899 1.87465 1.96428 2.22779 2.26036 Alpha virt. eigenvalues -- 2.65229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273654 0.404712 0.438230 -0.045524 -0.051075 0.438109 2 H 0.404712 0.468895 -0.041508 -0.002299 0.002227 -0.041512 3 C 0.438230 -0.041508 5.304547 0.387577 0.394678 -0.105019 4 H -0.045524 -0.002299 0.387577 0.476112 -0.024508 0.003084 5 H -0.051075 0.002227 0.394678 -0.024508 0.476130 0.000300 6 C 0.438109 -0.041512 -0.105019 0.003084 0.000300 5.304518 7 H -0.045503 -0.002296 0.003083 -0.000057 -0.000025 0.387557 8 H -0.051092 0.002227 0.000302 -0.000025 0.001831 0.394665 9 C -0.037993 -0.000006 -0.037095 0.000518 -0.003762 -0.037066 10 H -0.000006 0.000003 0.000151 -0.000007 0.000246 0.000151 11 C -0.037081 0.000150 0.101219 -0.006770 -0.012509 -0.016421 12 H 0.000518 -0.000007 -0.006756 -0.000031 -0.000212 0.000124 13 H -0.003763 0.000246 -0.012517 -0.000213 0.000486 0.000320 14 C -0.037116 0.000152 -0.016436 0.000125 0.000320 0.101362 15 H 0.000519 -0.000007 0.000125 0.000000 -0.000006 -0.006780 16 H -0.003763 0.000246 0.000320 -0.000006 0.000000 -0.012500 7 8 9 10 11 12 1 C -0.045503 -0.051092 -0.037993 -0.000006 -0.037081 0.000518 2 H -0.002296 0.002227 -0.000006 0.000003 0.000150 -0.000007 3 C 0.003083 0.000302 -0.037095 0.000151 0.101219 -0.006756 4 H -0.000057 -0.000025 0.000518 -0.000007 -0.006770 -0.000031 5 H -0.000025 0.001831 -0.003762 0.000246 -0.012509 -0.000212 6 C 0.387557 0.394665 -0.037066 0.000151 -0.016421 0.000124 7 H 0.476075 -0.024492 0.000518 -0.000007 0.000125 0.000000 8 H -0.024492 0.476094 -0.003755 0.000246 0.000319 -0.000006 9 C 0.000518 -0.003755 5.273570 0.404711 0.438219 -0.045523 10 H -0.000007 0.000246 0.404711 0.468917 -0.041523 -0.002301 11 C 0.000125 0.000319 0.438219 -0.041523 5.304539 0.387576 12 H 0.000000 -0.000006 -0.045523 -0.002301 0.387576 0.476131 13 H -0.000006 0.000000 -0.051065 0.002227 0.394670 -0.024521 14 C -0.006784 -0.012479 0.438138 -0.041510 -0.105001 0.003084 15 H -0.000032 -0.000211 -0.045497 -0.002296 0.003082 -0.000057 16 H -0.000211 0.000485 -0.051091 0.002227 0.000303 -0.000025 13 14 15 16 1 C -0.003763 -0.037116 0.000519 -0.003763 2 H 0.000246 0.000152 -0.000007 0.000246 3 C -0.012517 -0.016436 0.000125 0.000320 4 H -0.000213 0.000125 0.000000 -0.000006 5 H 0.000486 0.000320 -0.000006 0.000000 6 C 0.000320 0.101362 -0.006780 -0.012500 7 H -0.000006 -0.006784 -0.000032 -0.000211 8 H 0.000000 -0.012479 -0.000211 0.000485 9 C -0.051065 0.438138 -0.045497 -0.051091 10 H 0.002227 -0.041510 -0.002296 0.002227 11 C 0.394670 -0.105001 0.003082 0.000303 12 H -0.024521 0.003084 -0.000057 -0.000025 13 H 0.476151 0.000298 -0.000025 0.001831 14 C 0.000298 5.304520 0.387559 0.394668 15 H -0.000025 0.387559 0.476061 -0.024492 16 H 0.001831 0.394668 -0.024492 0.476115 Mulliken charges: 1 1 C -0.242825 2 H 0.208779 3 C -0.410899 4 H 0.212024 5 H 0.215878 6 C -0.410893 7 H 0.212057 8 H 0.215891 9 C -0.242822 10 H 0.208771 11 C -0.410897 12 H 0.212006 13 H 0.215879 14 C -0.410899 15 H 0.212057 16 H 0.215893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034046 3 C 0.017003 6 C 0.017055 9 C -0.034051 11 C 0.016988 14 C 0.017052 Electronic spatial extent (au): = 597.9039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8161 YY= -35.7855 ZZ= -36.7294 XY= 0.0076 XZ= 1.7632 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0391 YY= 2.9915 ZZ= 2.0476 XY= 0.0076 XZ= 1.7632 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0043 ZZZ= 0.0006 XYY= 0.0007 XXY= 0.0014 XXZ= 0.0026 XZZ= -0.0025 YZZ= -0.0003 YYZ= -0.0012 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.3572 YYYY= -312.3635 ZZZZ= -87.5896 XXXY= 0.0592 XXXZ= 13.2516 YYYX= 0.0142 YYYZ= -0.0106 ZZZX= 2.1214 ZZZY= -0.0029 XXYY= -116.2310 XXZZ= -78.8215 YYZZ= -69.5630 XXYZ= -0.0055 YYXZ= 3.7877 ZZXY= 0.0033 N-N= 2.268706311944D+02 E-N=-9.918536430181D+02 KE= 2.309139146303D+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 0.006828964 0.000090251 0.003112251 2 1 0.001471635 -0.000010212 -0.005105590 3 6 0.004206493 -0.001316518 -0.001086409 4 1 0.003533957 0.005261574 -0.001912213 5 1 0.001647459 0.000784280 0.007219571 6 6 0.004261732 0.001210283 -0.000916848 7 1 0.003509965 -0.005285712 -0.001946859 8 1 0.001694770 -0.000742332 0.007176507 9 6 -0.006862011 0.000107785 -0.003129849 10 1 -0.001460071 -0.000002975 0.005113074 11 6 -0.004200498 -0.001323060 0.001106913 12 1 -0.003564118 0.005263786 0.001898172 13 1 -0.001645397 0.000795807 -0.007214562 14 6 -0.004259657 0.001192668 0.000924340 15 1 -0.003502581 -0.005281663 0.001937799 16 1 -0.001660641 -0.000743961 -0.007176298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219571 RMS 0.003674910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013990762 RMS 0.003347793 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071855 RMS(Int)= 0.00013955 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452206 -0.001093 0.299639 2 1 0 -1.815821 -0.001187 1.320146 3 6 0 -1.056431 -1.213851 -0.250344 4 1 0 -1.373439 -2.138201 0.217950 5 1 0 -0.913266 -1.286346 -1.321537 6 6 0 -1.059448 1.212428 -0.251161 7 1 0 -1.378074 2.136374 0.216906 8 1 0 -0.916787 1.284556 -1.322374 9 6 0 1.452334 0.001078 -0.299551 10 1 0 1.816082 0.001549 -1.320016 11 6 0 1.058424 -1.212358 0.250267 12 1 0 1.377178 -2.136166 -0.217946 13 1 0 0.915195 -1.285254 1.321420 14 6 0 1.057359 1.213962 0.251134 15 1 0 1.374701 2.138434 -0.216729 16 1 0 0.914043 1.285801 1.322278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083351 0.000000 3 C 1.389209 2.124539 0.000000 4 H 2.140119 2.444865 1.083612 0.000000 5 H 2.137883 3.073227 1.083146 1.818635 0.000000 6 C 1.389343 2.124610 2.426282 3.397848 2.722305 7 H 2.140352 2.444980 3.397910 4.274578 3.781253 8 H 2.137871 3.073159 2.722276 3.781057 2.570905 9 C 2.965702 3.647501 2.787899 3.581804 2.880621 10 H 3.647602 4.490121 3.297382 4.137259 3.017949 11 C 2.787986 3.297403 2.173299 2.602343 2.522618 12 H 3.582156 4.137524 2.602723 2.784942 2.680716 13 H 2.880572 3.017827 2.522469 2.680113 3.213796 14 C 2.788661 3.297656 3.257893 4.140878 3.550802 15 H 3.582683 4.137559 4.141177 5.102041 4.264330 16 H 2.881149 3.018029 3.550235 4.263320 4.116400 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.083074 1.818726 0.000000 9 C 2.789043 3.582936 2.882051 0.000000 10 H 3.298083 4.137903 3.019054 1.083357 0.000000 11 C 3.258282 4.141455 3.550949 1.389206 2.124478 12 H 4.141417 5.102461 4.264197 2.140122 2.444795 13 H 3.551147 4.264572 4.117005 2.137924 3.073214 14 C 2.175586 2.604487 2.525502 1.389369 2.124645 15 H 2.604564 2.786721 2.683743 2.140368 2.445063 16 H 2.525027 2.683118 3.216539 2.137896 3.073223 11 12 13 14 15 11 C 0.000000 12 H 1.083627 0.000000 13 H 1.083142 1.818551 0.000000 14 C 2.426320 3.397893 2.722463 0.000000 15 H 3.397929 4.274601 3.781361 1.083628 0.000000 16 H 2.722288 3.781090 2.571055 1.083075 1.818718 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 -1.452206 0.001113 -0.299639 2 1 0 -1.815821 0.001209 -1.320146 3 6 0 -1.056425 1.213869 0.250344 4 1 0 -1.373427 2.138220 -0.217950 5 1 0 -0.913259 1.286363 1.321537 6 6 0 -1.059455 -1.212410 0.251161 7 1 0 -1.378086 -2.136355 -0.216906 8 1 0 -0.916794 -1.284539 1.322374 9 6 0 1.452334 -0.001074 0.299551 10 1 0 1.816082 -0.001547 1.320016 11 6 0 1.058431 1.212364 -0.250267 12 1 0 1.377189 2.136171 0.217946 13 1 0 0.915201 1.285261 -1.321420 14 6 0 1.057352 -1.213955 -0.251134 15 1 0 1.374690 -2.138429 0.216729 16 1 0 0.914036 -1.285793 -1.322278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273893 3.6645561 2.3212027 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 226.9100406018 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= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chair_ts_frozen_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724491. 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) = -231.614849874 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0030 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 0.006696301 0.000372924 0.003108244 2 1 0.001474539 -0.000001259 -0.005104059 3 6 0.004410141 -0.001450932 -0.001147864 4 1 0.003490635 0.005261831 -0.001933083 5 1 0.001564320 0.000772404 0.007202906 6 6 0.004052955 0.001067954 -0.000877788 7 1 0.003527145 -0.005285063 -0.001932807 8 1 0.001711040 -0.000746475 0.007182575 9 6 -0.006729766 0.000390653 -0.003125825 10 1 -0.001462981 0.000005967 0.005111547 11 6 -0.004403934 -0.001457738 0.001168303 12 1 -0.003520882 0.005264116 0.001919035 13 1 -0.001562202 0.000784066 -0.007197878 14 6 -0.004050660 0.001050710 0.000885334 15 1 -0.003519762 -0.005281039 0.001923738 16 1 -0.001676889 -0.000748120 -0.007182378 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202906 RMS 0.003663008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013875249 RMS 0.003333150 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071850 RMS(Int)= 0.00013956 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452207 -0.001025 0.299640 2 1 0 -1.815822 -0.001012 1.320146 3 6 0 -1.057517 -1.213942 -0.250711 4 1 0 -1.375115 -2.138193 0.217378 5 1 0 -0.914351 -1.286388 -1.321906 6 6 0 -1.058362 1.212339 -0.250794 7 1 0 -1.376398 2.136385 0.217479 8 1 0 -0.915703 1.284516 -1.322003 9 6 0 1.452334 0.001147 -0.299551 10 1 0 1.816082 0.001724 -1.320016 11 6 0 1.059511 -1.212447 0.250634 12 1 0 1.378854 -2.136156 -0.217374 13 1 0 0.916280 -1.285294 1.321790 14 6 0 1.056273 1.213871 0.250767 15 1 0 1.373025 2.138441 -0.217302 16 1 0 0.912958 1.285759 1.321908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083351 0.000000 3 C 1.389184 2.124574 0.000000 4 H 2.140140 2.444967 1.083612 0.000000 5 H 2.137957 3.073318 1.083146 1.818591 0.000000 6 C 1.389368 2.124575 2.426281 3.397879 2.722436 7 H 2.140331 2.444879 3.397878 4.274578 3.781345 8 H 2.137797 3.073068 2.722145 3.780965 2.570905 9 C 2.965703 3.647501 2.788939 3.583080 2.881693 10 H 3.647602 4.490121 3.298308 4.138426 3.019023 11 C 2.789027 3.298328 2.175582 2.604902 2.524773 12 H 3.583433 4.138690 2.605282 2.788074 2.683446 13 H 2.881643 3.018901 2.524623 2.682844 3.215640 14 C 2.787621 3.296731 3.257893 4.141147 3.550768 15 H 3.581407 4.136393 4.140909 5.102041 4.264000 16 H 2.880078 3.016955 3.550269 4.263650 4.116400 6 7 8 9 10 6 C 0.000000 7 H 1.083645 0.000000 8 H 1.083074 1.818770 0.000000 9 C 2.788003 3.581660 2.880980 0.000000 10 H 3.297158 4.136737 3.017981 1.083357 0.000000 11 C 3.258282 4.141186 3.550983 1.389181 2.124513 12 H 4.141685 5.102461 4.264527 2.140143 2.444897 13 H 3.551113 4.264242 4.117005 2.137997 3.073305 14 C 2.173303 2.601927 2.523348 1.389394 2.124610 15 H 2.602005 2.783589 2.681012 2.140347 2.444962 16 H 2.522872 2.680388 3.214696 2.137823 3.073132 11 12 13 14 15 11 C 0.000000 12 H 1.083627 0.000000 13 H 1.083142 1.818506 0.000000 14 C 2.426320 3.397925 2.722594 0.000000 15 H 3.397898 4.274601 3.781453 1.083628 0.000000 16 H 2.722157 3.780998 2.571055 1.083075 1.818763 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 -1.452207 0.001021 -0.299640 2 1 0 -1.815822 0.001010 -1.320146 3 6 0 -1.057511 1.213936 0.250711 4 1 0 -1.375103 2.138189 -0.217378 5 1 0 -0.914343 1.286381 1.321906 6 6 0 -1.058369 -1.212345 0.250794 7 1 0 -1.376410 -2.136389 -0.217479 8 1 0 -0.915710 -1.284523 1.322003 9 6 0 1.452334 -0.001167 0.299551 10 1 0 1.816082 -0.001747 1.320016 11 6 0 1.059518 1.212429 -0.250634 12 1 0 1.378866 2.136136 0.217374 13 1 0 0.916287 1.285277 -1.321790 14 6 0 1.056266 -1.213889 -0.250767 15 1 0 1.373013 -2.138461 0.217302 16 1 0 0.912951 -1.285776 -1.321908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273898 3.6645555 2.3212023 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 226.9100376638 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= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chair_ts_frozen_opt_d.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724491. 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) = -231.614850125 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0030 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 0.006696787 -0.000192706 0.003108418 2 1 0.001474506 -0.000019169 -0.005104074 3 6 0.003997451 -0.001174472 -0.001047350 4 1 0.003551118 0.005260935 -0.001898159 5 1 0.001663723 0.000788442 0.007225647 6 6 0.004465227 0.001344951 -0.000978175 7 1 0.003466543 -0.005286015 -0.001967726 8 1 0.001611788 -0.000730565 0.007159907 9 6 -0.006729481 -0.000174906 -0.003126023 10 1 -0.001462943 -0.000011930 0.005111553 11 6 -0.003991673 -0.001180699 0.001067908 12 1 -0.003581250 0.005263118 0.001884112 13 1 -0.001661680 0.000799937 -0.007220642 14 6 -0.004463359 0.001327039 0.000985564 15 1 -0.003459159 -0.005281899 0.001958685 16 1 -0.001577599 -0.000732059 -0.007159643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007225647 RMS 0.003662105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013925577 RMS 0.003332946 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 --- -0.05446 0.00777 0.01465 0.01781 0.02285 Eigenvalues --- 0.02339 0.03467 0.04523 0.06008 0.06166 Eigenvalues --- 0.06179 0.06201 0.06922 0.07096 0.07148 Eigenvalues --- 0.07783 0.07915 0.07919 0.08285 0.08381 Eigenvalues --- 0.09122 0.09205 0.11352 0.14194 0.14962 Eigenvalues --- 0.15295 0.16971 0.22062 0.35558 0.35560 Eigenvalues --- 0.35560 0.35562 0.35592 0.35592 0.35617 Eigenvalues --- 0.35618 0.35625 0.35627 0.43412 0.46940 Eigenvalues --- 0.47444 0.47471 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 0.62455 -0.61156 0.11202 0.11199 -0.11039 A12 R2 R11 R12 R3 1 -0.11039 0.09456 0.09455 -0.09413 -0.09412 RFO step: Lambda0=1.183913514D-06 Lambda=-9.00202916D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.04012265 RMS(Int)= 0.00143912 Iteration 2 RMS(Cart)= 0.00200093 RMS(Int)= 0.00005890 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04724 -0.00530 0.00000 -0.01007 -0.01007 2.03717 R2 2.62520 -0.00571 0.00000 -0.00549 -0.00549 2.61971 R3 2.62550 -0.00578 0.00000 -0.00469 -0.00469 2.62081 R4 2.04773 -0.00635 0.00000 -0.01162 -0.01162 2.03611 R5 2.04685 -0.00697 0.00000 -0.01312 -0.01312 2.03373 R6 4.11160 -0.01394 0.00000 -0.21280 -0.21280 3.89880 R7 2.04779 -0.00638 0.00000 -0.01167 -0.01167 2.03612 R8 2.04671 -0.00692 0.00000 -0.01298 -0.01298 2.03373 R9 4.11160 -0.01399 0.00000 -0.20458 -0.20459 3.90702 R10 2.04725 -0.00531 0.00000 -0.01008 -0.01008 2.03717 R11 2.62519 -0.00569 0.00000 -0.00546 -0.00546 2.61973 R12 2.62555 -0.00581 0.00000 -0.00474 -0.00474 2.62081 R13 2.04776 -0.00636 0.00000 -0.01164 -0.01164 2.03612 R14 2.04684 -0.00697 0.00000 -0.01312 -0.01312 2.03373 R15 2.04776 -0.00637 0.00000 -0.01165 -0.01165 2.03612 R16 2.04671 -0.00693 0.00000 -0.01299 -0.01299 2.03373 A1 2.05841 0.00001 0.00000 0.00376 0.00374 2.06215 A2 2.05824 0.00002 0.00000 0.00399 0.00397 2.06221 A3 2.12353 0.00018 0.00000 -0.01420 -0.01441 2.10912 A4 2.08320 0.00049 0.00000 -0.00447 -0.00447 2.07873 A5 2.08023 0.00052 0.00000 -0.00164 -0.00179 2.07844 A6 1.75688 -0.00038 0.00000 0.01298 0.01311 1.76998 A7 1.99208 0.00038 0.00000 -0.00159 -0.00160 1.99047 A8 1.75787 -0.00108 0.00000 -0.00253 -0.00258 1.75529 A9 1.67024 -0.00122 0.00000 0.00384 0.00382 1.67406 A10 2.08327 0.00048 0.00000 -0.00413 -0.00414 2.07914 A11 2.07995 0.00054 0.00000 -0.00199 -0.00212 2.07784 A12 1.75643 -0.00033 0.00000 0.01174 0.01185 1.76829 A13 1.99236 0.00038 0.00000 -0.00184 -0.00185 1.99051 A14 1.75738 -0.00108 0.00000 -0.00136 -0.00141 1.75596 A15 1.67106 -0.00126 0.00000 0.00444 0.00442 1.67548 A16 2.05831 0.00002 0.00000 0.00382 0.00380 2.06210 A17 2.05825 0.00002 0.00000 0.00398 0.00396 2.06221 A18 2.12356 0.00018 0.00000 -0.01421 -0.01443 2.10913 A19 1.75680 -0.00036 0.00000 0.01306 0.01319 1.76998 A20 1.75829 -0.00112 0.00000 -0.00271 -0.00277 1.75552 A21 1.67008 -0.00121 0.00000 0.00390 0.00388 1.67396 A22 2.08319 0.00049 0.00000 -0.00449 -0.00448 2.07871 A23 2.08030 0.00051 0.00000 -0.00168 -0.00182 2.07848 A24 1.99192 0.00039 0.00000 -0.00152 -0.00153 1.99039 A25 1.75678 -0.00036 0.00000 0.01155 0.01167 1.76845 A26 1.75747 -0.00107 0.00000 -0.00136 -0.00140 1.75607 A27 1.67055 -0.00123 0.00000 0.00467 0.00465 1.67520 A28 2.08328 0.00048 0.00000 -0.00413 -0.00414 2.07915 A29 2.07996 0.00053 0.00000 -0.00199 -0.00213 2.07783 A30 1.99237 0.00037 0.00000 -0.00185 -0.00187 1.99051 D1 0.30255 -0.00153 0.00000 0.00825 0.00825 0.31080 D2 2.89250 0.00136 0.00000 -0.00752 -0.00753 2.88497 D3 -1.59718 -0.00016 0.00000 0.00451 0.00453 -1.59265 D4 3.12677 -0.00076 0.00000 -0.01398 -0.01393 3.11284 D5 -0.56647 0.00213 0.00000 -0.02975 -0.02971 -0.59618 D6 1.22704 0.00061 0.00000 -0.01772 -0.01765 1.20938 D7 -0.30194 0.00149 0.00000 -0.00767 -0.00767 -0.30961 D8 -2.89213 -0.00137 0.00000 0.00865 0.00867 -2.88347 D9 1.59693 0.00015 0.00000 -0.00321 -0.00322 1.59371 D10 -3.12619 0.00072 0.00000 0.01460 0.01456 -3.11163 D11 0.56681 -0.00214 0.00000 0.03092 0.03089 0.59770 D12 -1.22732 -0.00062 0.00000 0.01906 0.01901 -1.20831 D13 -0.95290 -0.00006 0.00000 -0.00732 -0.00726 -0.96017 D14 -3.09826 -0.00008 0.00000 -0.00610 -0.00608 -3.10434 D15 1.16183 0.00005 0.00000 -0.00498 -0.00492 1.15691 D16 -3.09815 -0.00008 0.00000 -0.00615 -0.00612 -3.10428 D17 1.03967 -0.00010 0.00000 -0.00492 -0.00494 1.03474 D18 -0.98342 0.00003 0.00000 -0.00381 -0.00378 -0.98721 D19 1.16181 0.00006 0.00000 -0.00497 -0.00492 1.15690 D20 -0.98355 0.00004 0.00000 -0.00375 -0.00373 -0.98728 D21 -3.00664 0.00017 0.00000 -0.00263 -0.00258 -3.00922 D22 0.95372 0.00006 0.00000 0.00541 0.00535 0.95908 D23 3.09889 0.00009 0.00000 0.00451 0.00448 3.10337 D24 -1.16077 -0.00007 0.00000 0.00352 0.00346 -1.15731 D25 3.09873 0.00009 0.00000 0.00457 0.00454 3.10327 D26 -1.03929 0.00011 0.00000 0.00366 0.00367 -1.03562 D27 0.98423 -0.00004 0.00000 0.00267 0.00265 0.98688 D28 -1.16084 -0.00007 0.00000 0.00353 0.00347 -1.15736 D29 0.98433 -0.00005 0.00000 0.00262 0.00260 0.98694 D30 3.00786 -0.00020 0.00000 0.00163 0.00158 3.00944 D31 -1.59738 -0.00014 0.00000 0.00459 0.00461 -1.59278 D32 0.30280 -0.00153 0.00000 0.00814 0.00814 0.31094 D33 2.89251 0.00135 0.00000 -0.00754 -0.00756 2.88495 D34 1.22661 0.00064 0.00000 -0.01752 -0.01745 1.20916 D35 3.12679 -0.00076 0.00000 -0.01396 -0.01391 3.11288 D36 -0.56668 0.00213 0.00000 -0.02965 -0.02962 -0.59630 D37 1.59689 0.00016 0.00000 -0.00314 -0.00315 1.59374 D38 -0.30233 0.00150 0.00000 -0.00749 -0.00749 -0.30982 D39 -2.89257 -0.00136 0.00000 0.00888 0.00889 -2.88367 D40 -1.22712 -0.00062 0.00000 0.01899 0.01894 -1.20818 D41 -3.12634 0.00072 0.00000 0.01464 0.01460 -3.11174 D42 0.56661 -0.00213 0.00000 0.03101 0.03098 0.59759 Item Value Threshold Converged? Maximum Force 0.013990 0.000450 NO RMS Force 0.003348 0.000300 NO Maximum Displacement 0.112229 0.001800 NO RMS Displacement 0.041934 0.001200 NO Predicted change in Energy=-4.529668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416029 -0.001487 0.306635 2 1 0 -1.782902 -0.002135 1.320309 3 6 0 -1.002324 -1.206412 -0.240002 4 1 0 -1.315719 -2.127218 0.223489 5 1 0 -0.861686 -1.277044 -1.304634 6 6 0 -1.006429 1.205361 -0.240323 7 1 0 -1.321951 2.125304 0.223459 8 1 0 -0.867574 1.276179 -1.305180 9 6 0 1.416085 0.000730 -0.306583 10 1 0 1.783062 0.000685 -1.320223 11 6 0 1.004232 -1.204895 0.239936 12 1 0 1.319261 -2.125168 -0.223522 13 1 0 0.863598 -1.275864 1.304547 14 6 0 1.004429 1.206897 0.240329 15 1 0 1.318623 2.127365 -0.223302 16 1 0 0.865166 1.277426 1.305148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078022 0.000000 3 C 1.386292 2.119942 0.000000 4 H 2.129719 2.436648 1.077462 0.000000 5 H 2.128504 3.060124 1.076201 1.806682 0.000000 6 C 1.386874 2.120502 2.411776 3.378885 2.704818 7 H 2.130495 2.437530 3.378948 4.252526 3.758042 8 H 2.128657 3.060246 2.704814 3.757762 2.553230 9 C 2.897742 3.588914 2.703761 3.503126 2.795899 10 H 3.588991 4.437174 3.222163 4.063676 2.937265 11 C 2.703757 3.222104 2.063156 2.496623 2.423335 12 H 3.503269 4.063754 2.496826 2.672629 2.577722 13 H 2.795812 2.937107 2.423246 2.577385 3.128008 14 C 2.706143 3.224489 3.175191 4.061982 3.469764 15 H 3.505877 4.066567 4.062160 5.024028 4.184857 16 H 2.799374 2.941049 3.470513 4.185433 4.039591 6 7 8 9 10 6 C 0.000000 7 H 1.077471 0.000000 8 H 1.076204 1.806712 0.000000 9 C 2.706307 3.505938 2.799832 0.000000 10 H 3.224699 4.066702 2.941595 1.078025 0.000000 11 C 3.175333 4.062219 3.470846 1.386304 2.119928 12 H 4.062208 5.024172 4.185856 2.129722 2.436620 13 H 3.469885 4.184892 4.039871 2.128538 3.060132 14 C 2.067505 2.501160 2.428537 1.386872 2.120504 15 H 2.501250 2.678103 2.583493 2.130496 2.437561 16 H 2.428279 2.583104 3.133081 2.128648 3.060257 11 12 13 14 15 11 C 0.000000 12 H 1.077469 0.000000 13 H 1.076202 1.806637 0.000000 14 C 2.411792 3.378895 2.704903 0.000000 15 H 3.378963 4.252533 3.758104 1.077466 0.000000 16 H 2.704798 3.757749 2.553291 1.076201 1.806704 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 -1.420585 0.001115 -0.284749 2 1 0 -1.803055 0.001661 -1.292641 3 6 0 -0.998824 1.206153 0.255444 4 1 0 -1.319586 2.126872 -0.203153 5 1 0 -0.841795 1.276824 1.317779 6 6 0 -1.002264 -1.205621 0.255821 7 1 0 -1.324653 -2.125651 -0.203041 8 1 0 -0.846975 -1.276400 1.318408 9 6 0 1.420654 -0.000327 0.284698 10 1 0 1.803228 -0.000181 1.292554 11 6 0 1.000088 1.205185 -0.255398 12 1 0 1.321979 2.125544 0.203147 13 1 0 0.843024 1.276114 -1.317712 14 6 0 1.000939 -1.206607 -0.255801 15 1 0 1.322501 -2.126989 0.202924 16 1 0 0.845281 -1.277176 -1.318345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860667 3.9304486 2.4346959 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 230.6251488452 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chair_ts_frozen_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.006683 -0.000137 Ang= -0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724581. 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) = -231.618968739 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0020 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 0.000476874 0.000874614 0.001834371 2 1 0.000317068 0.000018391 -0.001525195 3 6 0.002700427 -0.002353418 -0.000732878 4 1 0.001005143 0.000962533 -0.000542190 5 1 -0.000011078 0.000137995 0.001695864 6 6 0.002123346 0.001471354 -0.000291879 7 1 0.001077691 -0.000997992 -0.000482299 8 1 0.000293196 -0.000119780 0.001750310 9 6 -0.000496418 0.000867966 -0.001844373 10 1 -0.000311520 0.000020619 0.001528780 11 6 -0.002686701 -0.002350044 0.000739169 12 1 -0.001019827 0.000963882 0.000534323 13 1 0.000013746 0.000145846 -0.001694828 14 6 -0.002126097 0.001472953 0.000300472 15 1 -0.001080136 -0.000996590 0.000477612 16 1 -0.000275715 -0.000118328 -0.001747260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700427 RMS 0.001251449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004148928 RMS 0.000849078 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 --- -0.05445 0.00804 0.01524 0.02013 0.02292 Eigenvalues --- 0.02351 0.03464 0.04484 0.05993 0.06157 Eigenvalues --- 0.06162 0.06393 0.06985 0.07066 0.07183 Eigenvalues --- 0.07745 0.07957 0.07968 0.08359 0.08455 Eigenvalues --- 0.09185 0.09272 0.11430 0.14341 0.14821 Eigenvalues --- 0.15181 0.16949 0.22071 0.35558 0.35560 Eigenvalues --- 0.35561 0.35582 0.35592 0.35596 0.35617 Eigenvalues --- 0.35623 0.35625 0.35729 0.43240 0.46778 Eigenvalues --- 0.47444 0.47986 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.62004 -0.61589 0.11232 0.11228 -0.10983 A25 R2 R11 R12 R3 1 -0.10983 0.09479 0.09479 -0.09402 -0.09402 RFO step: Lambda0=3.733979252D-07 Lambda=-8.63590021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01902646 RMS(Int)= 0.00006382 Iteration 2 RMS(Cart)= 0.00005153 RMS(Int)= 0.00003519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03717 -0.00154 0.00000 -0.00411 -0.00411 2.03306 R2 2.61971 0.00112 0.00000 0.00608 0.00607 2.62579 R3 2.62081 0.00016 0.00000 0.00497 0.00497 2.62579 R4 2.03611 -0.00135 0.00000 -0.00261 -0.00261 2.03350 R5 2.03373 -0.00169 0.00000 -0.00394 -0.00394 2.02978 R6 3.89880 -0.00401 0.00000 -0.10165 -0.10165 3.79715 R7 2.03612 -0.00138 0.00000 -0.00268 -0.00268 2.03344 R8 2.03373 -0.00170 0.00000 -0.00394 -0.00394 2.02979 R9 3.90702 -0.00415 0.00000 -0.10694 -0.10694 3.80008 R10 2.03717 -0.00154 0.00000 -0.00411 -0.00411 2.03306 R11 2.61973 0.00112 0.00000 0.00606 0.00606 2.62579 R12 2.62081 0.00016 0.00000 0.00498 0.00498 2.62579 R13 2.03612 -0.00135 0.00000 -0.00262 -0.00262 2.03350 R14 2.03373 -0.00169 0.00000 -0.00394 -0.00394 2.02978 R15 2.03612 -0.00137 0.00000 -0.00268 -0.00268 2.03344 R16 2.03373 -0.00170 0.00000 -0.00393 -0.00393 2.02979 A1 2.06215 -0.00010 0.00000 0.00016 0.00017 2.06231 A2 2.06221 -0.00013 0.00000 -0.00016 -0.00015 2.06206 A3 2.10912 0.00027 0.00000 -0.00492 -0.00506 2.10407 A4 2.07873 0.00040 0.00000 0.00002 0.00002 2.07875 A5 2.07844 -0.00006 0.00000 -0.00404 -0.00415 2.07429 A6 1.76998 -0.00022 0.00000 0.00844 0.00848 1.77846 A7 1.99047 -0.00004 0.00000 -0.00443 -0.00445 1.98602 A8 1.75529 -0.00039 0.00000 -0.00098 -0.00101 1.75428 A9 1.67406 0.00003 0.00000 0.00778 0.00779 1.68185 A10 2.07914 0.00032 0.00000 -0.00041 -0.00041 2.07873 A11 2.07784 0.00006 0.00000 -0.00334 -0.00344 2.07440 A12 1.76829 -0.00004 0.00000 0.00967 0.00970 1.77799 A13 1.99051 0.00001 0.00000 -0.00410 -0.00412 1.98639 A14 1.75596 -0.00044 0.00000 -0.00172 -0.00174 1.75422 A15 1.67548 -0.00026 0.00000 0.00611 0.00612 1.68160 A16 2.06210 -0.00009 0.00000 0.00019 0.00020 2.06230 A17 2.06221 -0.00013 0.00000 -0.00015 -0.00014 2.06208 A18 2.10913 0.00027 0.00000 -0.00493 -0.00506 2.10407 A19 1.76998 -0.00022 0.00000 0.00846 0.00850 1.77848 A20 1.75552 -0.00040 0.00000 -0.00118 -0.00120 1.75431 A21 1.67396 0.00004 0.00000 0.00785 0.00787 1.68183 A22 2.07871 0.00040 0.00000 0.00003 0.00003 2.07874 A23 2.07848 -0.00006 0.00000 -0.00408 -0.00419 2.07429 A24 1.99039 -0.00003 0.00000 -0.00435 -0.00437 1.98602 A25 1.76845 -0.00006 0.00000 0.00951 0.00955 1.77800 A26 1.75607 -0.00044 0.00000 -0.00178 -0.00180 1.75427 A27 1.67520 -0.00025 0.00000 0.00635 0.00636 1.68155 A28 2.07915 0.00032 0.00000 -0.00042 -0.00042 2.07872 A29 2.07783 0.00006 0.00000 -0.00333 -0.00343 2.07440 A30 1.99051 0.00001 0.00000 -0.00411 -0.00413 1.98638 D1 0.31080 -0.00041 0.00000 0.00472 0.00472 0.31552 D2 2.88497 0.00016 0.00000 -0.01280 -0.01279 2.87218 D3 -1.59265 0.00004 0.00000 0.00034 0.00034 -1.59232 D4 3.11284 -0.00028 0.00000 -0.01150 -0.01149 3.10135 D5 -0.59618 0.00029 0.00000 -0.02903 -0.02899 -0.62518 D6 1.20938 0.00017 0.00000 -0.01588 -0.01587 1.19351 D7 -0.30961 0.00047 0.00000 -0.00498 -0.00498 -0.31459 D8 -2.88347 -0.00028 0.00000 0.01128 0.01127 -2.87220 D9 1.59371 0.00004 0.00000 -0.00087 -0.00086 1.59285 D10 -3.11163 0.00033 0.00000 0.01118 0.01116 -3.10047 D11 0.59770 -0.00042 0.00000 0.02744 0.02741 0.62511 D12 -1.20831 -0.00010 0.00000 0.01529 0.01528 -1.19303 D13 -0.96017 0.00024 0.00000 0.00188 0.00190 -0.95826 D14 -3.10434 0.00003 0.00000 -0.00072 -0.00071 -3.10505 D15 1.15691 0.00014 0.00000 0.00201 0.00205 1.15895 D16 -3.10428 0.00003 0.00000 -0.00077 -0.00076 -3.10504 D17 1.03474 -0.00018 0.00000 -0.00337 -0.00337 1.03136 D18 -0.98721 -0.00007 0.00000 -0.00064 -0.00062 -0.98782 D19 1.15690 0.00014 0.00000 0.00202 0.00206 1.15895 D20 -0.98728 -0.00007 0.00000 -0.00057 -0.00056 -0.98783 D21 -3.00922 0.00004 0.00000 0.00216 0.00220 -3.00702 D22 0.95908 -0.00015 0.00000 -0.00133 -0.00135 0.95772 D23 3.10337 0.00002 0.00000 0.00093 0.00093 3.10430 D24 -1.15731 -0.00012 0.00000 -0.00206 -0.00209 -1.15940 D25 3.10327 0.00003 0.00000 0.00102 0.00101 3.10428 D26 -1.03562 0.00020 0.00000 0.00328 0.00329 -1.03233 D27 0.98688 0.00005 0.00000 0.00029 0.00027 0.98716 D28 -1.15736 -0.00012 0.00000 -0.00201 -0.00204 -1.15941 D29 0.98694 0.00005 0.00000 0.00025 0.00023 0.98717 D30 3.00944 -0.00009 0.00000 -0.00274 -0.00278 3.00666 D31 -1.59278 0.00005 0.00000 0.00042 0.00042 -1.59236 D32 0.31094 -0.00041 0.00000 0.00458 0.00458 0.31552 D33 2.88495 0.00016 0.00000 -0.01282 -0.01280 2.87215 D34 1.20916 0.00019 0.00000 -0.01569 -0.01568 1.19349 D35 3.11288 -0.00028 0.00000 -0.01153 -0.01151 3.10138 D36 -0.59630 0.00029 0.00000 -0.02893 -0.02889 -0.62519 D37 1.59374 0.00004 0.00000 -0.00085 -0.00084 1.59290 D38 -0.30982 0.00048 0.00000 -0.00479 -0.00479 -0.31461 D39 -2.88367 -0.00027 0.00000 0.01149 0.01148 -2.87219 D40 -1.20818 -0.00010 0.00000 0.01519 0.01518 -1.19300 D41 -3.11174 0.00034 0.00000 0.01125 0.01123 -3.10051 D42 0.59759 -0.00041 0.00000 0.02753 0.02751 0.62510 Item Value Threshold Converged? Maximum Force 0.004149 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.056600 0.001800 NO RMS Displacement 0.019028 0.001200 NO Predicted change in Energy=-4.436126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401776 -0.001239 0.308334 2 1 0 -1.772268 -0.001551 1.318376 3 6 0 -0.976022 -1.207437 -0.234390 4 1 0 -1.287914 -2.128128 0.227134 5 1 0 -0.843264 -1.279080 -1.297860 6 6 0 -0.978741 1.205947 -0.234314 7 1 0 -1.292042 2.125846 0.227759 8 1 0 -0.846051 1.278047 -1.297765 9 6 0 1.401761 0.001008 -0.308320 10 1 0 1.772301 0.001319 -1.318345 11 6 0 0.977908 -1.205893 0.234336 12 1 0 1.291302 -2.126060 -0.227218 13 1 0 0.845241 -1.277802 1.297798 14 6 0 0.976792 1.207497 0.234371 15 1 0 1.288672 2.127914 -0.227634 16 1 0 0.843943 1.279338 1.297819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389507 2.121144 0.000000 4 H 2.131481 2.438798 1.076082 0.000000 5 H 2.127128 3.056112 1.074116 1.801167 0.000000 6 C 1.389506 2.120987 2.413386 3.380026 2.706445 7 H 2.131438 2.438419 3.379975 4.253976 3.757983 8 H 2.127195 3.056051 2.706527 3.758003 2.557128 9 C 2.870555 3.566596 2.668269 3.471928 2.767301 10 H 3.566630 4.417722 3.192073 4.035835 2.912219 11 C 2.668251 3.192029 2.009366 2.446327 2.381102 12 H 3.471937 4.035822 2.446360 2.618930 2.533775 13 H 2.767262 2.912146 2.381083 2.533718 3.096529 14 C 2.669101 3.192835 3.140881 4.031791 3.441424 15 H 3.472617 4.036598 4.031557 4.995948 4.159104 16 H 2.768071 2.913016 3.441510 4.159568 4.016182 6 7 8 9 10 6 C 0.000000 7 H 1.076050 0.000000 8 H 1.074119 1.801359 0.000000 9 C 2.669109 3.472592 2.768120 0.000000 10 H 3.192879 4.036613 2.913112 1.075849 0.000000 11 C 3.140873 4.031526 3.441528 1.389510 2.121140 12 H 4.031800 4.995936 4.159602 2.131478 2.438782 13 H 3.441408 4.159061 4.016190 2.127131 3.056107 14 C 2.010914 2.447656 2.382263 1.389506 2.120996 15 H 2.447698 2.620586 2.534659 2.131438 2.438432 16 H 2.382225 2.534569 3.097279 2.127198 3.056058 11 12 13 14 15 11 C 0.000000 12 H 1.076083 0.000000 13 H 1.074115 1.801163 0.000000 14 C 2.413391 3.380027 2.706454 0.000000 15 H 3.379979 4.253975 3.757988 1.076050 0.000000 16 H 2.706533 3.758006 2.557140 1.074119 1.801353 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 -1.408562 0.000049 -0.275619 2 1 0 -1.802463 0.000028 -1.276764 3 6 0 -0.971293 1.206614 0.257042 4 1 0 -1.294607 2.127033 -0.197104 5 1 0 -0.813876 1.278393 1.317132 6 6 0 -0.972007 -1.206772 0.257042 7 1 0 -1.295215 -2.126943 -0.197608 8 1 0 -0.814541 -1.278735 1.317117 9 6 0 1.408570 0.000145 0.275612 10 1 0 1.802519 0.000167 1.276738 11 6 0 0.971198 1.206680 -0.257037 12 1 0 1.294486 2.127119 0.197092 13 1 0 0.813755 1.278453 -1.317124 14 6 0 0.972087 -1.206710 -0.257034 15 1 0 1.295401 -2.126856 0.197592 16 1 0 0.814581 -1.278688 -1.317101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887976 4.0643068 2.4815431 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 232.0647743952 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chair_ts_frozen_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000005 -0.003564 -0.000276 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619287404 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.001246946 0.000265587 0.000275492 2 1 -0.000021459 -0.000017385 0.000032330 3 6 -0.000014319 0.000132202 -0.000463925 4 1 -0.000307549 0.000198713 0.000006335 5 1 -0.000475304 -0.000066187 -0.000198284 6 6 -0.000288617 -0.000418026 -0.000381590 7 1 -0.000283936 -0.000174498 0.000001738 8 1 -0.000414282 0.000078035 -0.000167896 9 6 0.001245082 0.000264635 -0.000274608 10 1 0.000021042 -0.000015539 -0.000032282 11 6 0.000017650 0.000133233 0.000464453 12 1 0.000304793 0.000199450 -0.000006937 13 1 0.000475778 -0.000064974 0.000198441 14 6 0.000290230 -0.000418934 0.000381970 15 1 0.000281577 -0.000174039 -0.000003427 16 1 0.000416260 0.000077727 0.000168190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246946 RMS 0.000356986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629293 RMS 0.000302892 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05435 0.00817 0.01437 0.02035 0.02297 Eigenvalues --- 0.02362 0.03454 0.04451 0.05978 0.06119 Eigenvalues --- 0.06164 0.06502 0.07004 0.07050 0.07267 Eigenvalues --- 0.07707 0.07992 0.07998 0.08451 0.08508 Eigenvalues --- 0.09238 0.10340 0.11491 0.14704 0.14735 Eigenvalues --- 0.15103 0.16966 0.22074 0.35558 0.35560 Eigenvalues --- 0.35561 0.35587 0.35592 0.35594 0.35617 Eigenvalues --- 0.35623 0.35625 0.35744 0.43163 0.46721 Eigenvalues --- 0.47444 0.47985 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A6 A12 1 -0.62225 0.61440 0.11245 0.11241 -0.10893 A25 R2 R11 R3 R12 1 -0.10892 0.09503 0.09503 -0.09375 -0.09375 RFO step: Lambda0=3.211883521D-07 Lambda=-7.64473964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489473 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00004 0.00000 0.00003 0.00003 2.03309 R2 2.62579 0.00005 0.00000 -0.00090 -0.00090 2.62489 R3 2.62579 -0.00022 0.00000 -0.00092 -0.00092 2.62486 R4 2.03350 -0.00008 0.00000 -0.00041 -0.00041 2.03309 R5 2.02978 0.00014 0.00000 0.00015 0.00015 2.02994 R6 3.79715 0.00155 0.00000 0.02246 0.02246 3.81961 R7 2.03344 -0.00007 0.00000 -0.00037 -0.00037 2.03307 R8 2.02979 0.00012 0.00000 0.00012 0.00012 2.02991 R9 3.80008 0.00163 0.00000 0.01943 0.01943 3.81951 R10 2.03306 0.00004 0.00000 0.00003 0.00003 2.03309 R11 2.62579 0.00005 0.00000 -0.00090 -0.00090 2.62489 R12 2.62579 -0.00022 0.00000 -0.00093 -0.00093 2.62486 R13 2.03350 -0.00008 0.00000 -0.00041 -0.00041 2.03309 R14 2.02978 0.00014 0.00000 0.00015 0.00015 2.02994 R15 2.03344 -0.00007 0.00000 -0.00037 -0.00037 2.03307 R16 2.02979 0.00012 0.00000 0.00012 0.00012 2.02991 A1 2.06231 0.00014 0.00000 0.00059 0.00059 2.06291 A2 2.06206 0.00018 0.00000 0.00079 0.00079 2.06285 A3 2.10407 -0.00038 0.00000 -0.00117 -0.00117 2.10290 A4 2.07875 -0.00031 0.00000 -0.00173 -0.00173 2.07702 A5 2.07429 0.00002 0.00000 0.00050 0.00050 2.07479 A6 1.77846 0.00012 0.00000 -0.00055 -0.00055 1.77791 A7 1.98602 0.00000 0.00000 0.00044 0.00043 1.98646 A8 1.75428 0.00018 0.00000 0.00101 0.00101 1.75529 A9 1.68185 0.00023 0.00000 0.00111 0.00111 1.68295 A10 2.07873 -0.00032 0.00000 -0.00171 -0.00171 2.07702 A11 2.07440 0.00006 0.00000 0.00048 0.00048 2.07488 A12 1.77799 0.00014 0.00000 -0.00003 -0.00003 1.77796 A13 1.98639 0.00000 0.00000 0.00022 0.00022 1.98661 A14 1.75422 0.00017 0.00000 0.00079 0.00079 1.75501 A15 1.68160 0.00016 0.00000 0.00116 0.00116 1.68276 A16 2.06230 0.00014 0.00000 0.00060 0.00060 2.06290 A17 2.06208 0.00018 0.00000 0.00078 0.00078 2.06285 A18 2.10407 -0.00038 0.00000 -0.00117 -0.00117 2.10290 A19 1.77848 0.00012 0.00000 -0.00056 -0.00056 1.77791 A20 1.75431 0.00018 0.00000 0.00100 0.00100 1.75531 A21 1.68183 0.00023 0.00000 0.00111 0.00111 1.68294 A22 2.07874 -0.00031 0.00000 -0.00172 -0.00172 2.07702 A23 2.07429 0.00002 0.00000 0.00051 0.00051 2.07480 A24 1.98602 0.00000 0.00000 0.00044 0.00044 1.98645 A25 1.77800 0.00014 0.00000 -0.00002 -0.00002 1.77797 A26 1.75427 0.00017 0.00000 0.00076 0.00076 1.75503 A27 1.68155 0.00017 0.00000 0.00118 0.00118 1.68273 A28 2.07872 -0.00032 0.00000 -0.00171 -0.00171 2.07701 A29 2.07440 0.00006 0.00000 0.00048 0.00048 2.07488 A30 1.98638 0.00000 0.00000 0.00023 0.00023 1.98661 D1 0.31552 0.00024 0.00000 0.00020 0.00020 0.31572 D2 2.87218 -0.00029 0.00000 -0.00110 -0.00110 2.87108 D3 -1.59232 0.00007 0.00000 0.00006 0.00006 -1.59225 D4 3.10135 0.00010 0.00000 0.00103 0.00103 3.10238 D5 -0.62518 -0.00043 0.00000 -0.00027 -0.00027 -0.62545 D6 1.19351 -0.00007 0.00000 0.00089 0.00089 1.19440 D7 -0.31459 -0.00022 0.00000 -0.00076 -0.00076 -0.31535 D8 -2.87220 0.00026 0.00000 0.00102 0.00102 -2.87118 D9 1.59285 -0.00005 0.00000 -0.00053 -0.00053 1.59232 D10 -3.10047 -0.00007 0.00000 -0.00155 -0.00155 -3.10202 D11 0.62511 0.00041 0.00000 0.00023 0.00023 0.62534 D12 -1.19303 0.00011 0.00000 -0.00132 -0.00132 -1.19435 D13 -0.95826 -0.00030 0.00000 -0.00132 -0.00132 -0.95958 D14 -3.10505 -0.00006 0.00000 0.00038 0.00038 -3.10467 D15 1.15895 -0.00017 0.00000 -0.00058 -0.00058 1.15837 D16 -3.10504 -0.00006 0.00000 0.00038 0.00038 -3.10466 D17 1.03136 0.00017 0.00000 0.00207 0.00207 1.03344 D18 -0.98782 0.00006 0.00000 0.00112 0.00112 -0.98671 D19 1.15895 -0.00017 0.00000 -0.00058 -0.00058 1.15838 D20 -0.98783 0.00006 0.00000 0.00112 0.00112 -0.98671 D21 -3.00702 -0.00004 0.00000 0.00016 0.00016 -3.00686 D22 0.95772 0.00032 0.00000 0.00172 0.00172 0.95944 D23 3.10430 0.00009 0.00000 0.00014 0.00014 3.10444 D24 -1.15940 0.00017 0.00000 0.00085 0.00085 -1.15855 D25 3.10428 0.00009 0.00000 0.00015 0.00015 3.10443 D26 -1.03233 -0.00014 0.00000 -0.00142 -0.00142 -1.03375 D27 0.98716 -0.00006 0.00000 -0.00072 -0.00072 0.98644 D28 -1.15941 0.00017 0.00000 0.00085 0.00085 -1.15855 D29 0.98717 -0.00006 0.00000 -0.00072 -0.00072 0.98645 D30 3.00666 0.00002 0.00000 -0.00002 -0.00002 3.00664 D31 -1.59236 0.00008 0.00000 0.00007 0.00007 -1.59229 D32 0.31552 0.00024 0.00000 0.00019 0.00019 0.31572 D33 2.87215 -0.00029 0.00000 -0.00109 -0.00109 2.87105 D34 1.19349 -0.00007 0.00000 0.00089 0.00089 1.19438 D35 3.10138 0.00009 0.00000 0.00102 0.00102 3.10239 D36 -0.62519 -0.00043 0.00000 -0.00027 -0.00027 -0.62546 D37 1.59290 -0.00005 0.00000 -0.00054 -0.00054 1.59236 D38 -0.31461 -0.00022 0.00000 -0.00074 -0.00074 -0.31535 D39 -2.87219 0.00026 0.00000 0.00102 0.00102 -2.87117 D40 -1.19300 0.00010 0.00000 -0.00133 -0.00133 -1.19433 D41 -3.10051 -0.00007 0.00000 -0.00153 -0.00153 -3.10204 D42 0.62510 0.00041 0.00000 0.00023 0.00023 0.62533 Item Value Threshold Converged? Maximum Force 0.001629 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.013287 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-3.809961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406859 -0.001158 0.307860 2 1 0 -1.777093 -0.001473 1.318014 3 6 0 -0.981811 -1.206671 -0.235719 4 1 0 -1.294854 -2.126463 0.226313 5 1 0 -0.850285 -1.278396 -1.299417 6 6 0 -0.983721 1.205071 -0.235585 7 1 0 -1.297941 2.124296 0.226746 8 1 0 -0.852184 1.277174 -1.299243 9 6 0 1.406844 0.001094 -0.307845 10 1 0 1.777115 0.001413 -1.317986 11 6 0 0.983703 -1.205121 0.235669 12 1 0 1.298232 -2.124389 -0.226398 13 1 0 0.852272 -1.277111 1.299361 14 6 0 0.981775 1.206623 0.235644 15 1 0 1.294557 2.126367 -0.226631 16 1 0 0.850092 1.278468 1.299301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389030 2.121100 0.000000 4 H 2.129816 2.437202 1.075866 0.000000 5 H 2.127076 3.056216 1.074196 1.801308 0.000000 6 C 1.389016 2.121051 2.411742 3.377761 2.705024 7 H 2.129788 2.437077 3.377743 4.250760 3.756046 8 H 2.127105 3.056212 2.705064 3.756064 2.555571 9 C 2.880282 3.575036 2.677606 3.480086 2.777579 10 H 3.575063 4.425031 3.200382 4.043477 2.922583 11 C 2.677597 3.200349 2.021251 2.457800 2.392775 12 H 3.480095 4.043465 2.457823 2.632308 2.546213 13 H 2.777554 2.922527 2.392759 2.546170 3.106823 14 C 2.677597 3.200371 3.146719 4.036408 3.447924 15 H 3.479898 4.043348 4.036220 4.999677 4.164569 16 H 2.777450 2.922448 3.447908 4.164811 4.022707 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074183 1.801376 0.000000 9 C 2.677608 3.479890 2.777491 0.000000 10 H 3.200407 4.043365 2.922522 1.075865 0.000000 11 C 3.146722 4.036210 3.447930 1.389032 2.121101 12 H 4.036421 4.999678 4.164842 2.129814 2.437196 13 H 3.447921 4.164552 4.022721 2.127080 3.056217 14 C 2.021197 2.457501 2.392543 1.389015 2.121052 15 H 2.457523 2.631844 2.545608 2.129786 2.437077 16 H 2.392516 2.545555 3.106473 2.127104 3.056211 11 12 13 14 15 11 C 0.000000 12 H 1.075866 0.000000 13 H 1.074196 1.801306 0.000000 14 C 2.411744 3.377761 2.705032 0.000000 15 H 3.377745 4.250757 3.756052 1.075853 0.000000 16 H 2.705065 3.756064 2.555579 1.074183 1.801375 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 -1.413138 0.000033 -0.277560 2 1 0 -1.804988 0.000037 -1.279528 3 6 0 -0.977449 1.205888 0.256755 4 1 0 -1.301061 2.125426 -0.198450 5 1 0 -0.823157 1.277740 1.317382 6 6 0 -0.977483 -1.205854 0.256675 7 1 0 -1.300847 -2.125334 -0.198793 8 1 0 -0.823069 -1.277831 1.317262 9 6 0 1.413145 -0.000016 0.277554 10 1 0 1.805032 -0.000024 1.279507 11 6 0 0.977485 1.205857 -0.256751 12 1 0 1.301153 2.125380 0.198448 13 1 0 0.823177 1.277721 -1.317374 14 6 0 0.977436 -1.205887 -0.256671 15 1 0 1.300793 -2.125377 0.198783 16 1 0 0.822989 -1.277858 -1.317253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927166 4.0309012 2.4710746 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 231.7554763017 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: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\chair_ts_frozen_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000747 0.000026 Ang= -0.09 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) = -231.619321795 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000126028 0.000011453 0.000167012 2 1 -0.000004878 -0.000004150 -0.000009252 3 6 0.000070262 -0.000185559 -0.000096516 4 1 -0.000006770 -0.000094235 0.000036763 5 1 0.000028185 0.000004789 -0.000032353 6 6 0.000069954 0.000165243 -0.000085421 7 1 -0.000026706 0.000103086 0.000022633 8 1 0.000010106 -0.000000650 -0.000039456 9 6 -0.000126765 0.000009259 -0.000166942 10 1 0.000004395 -0.000003997 0.000009080 11 6 -0.000068181 -0.000184553 0.000096338 12 1 0.000005430 -0.000094214 -0.000037109 13 1 -0.000027670 0.000005226 0.000032277 14 6 -0.000069828 0.000165851 0.000086311 15 1 0.000025208 0.000103168 -0.000023141 16 1 -0.000008770 -0.000000718 0.000039774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185559 RMS 0.000081064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250165 RMS 0.000067909 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05426 0.00811 0.01221 0.01839 0.02297 Eigenvalues --- 0.02355 0.03459 0.04454 0.05987 0.06124 Eigenvalues --- 0.06168 0.06605 0.07007 0.07055 0.07288 Eigenvalues --- 0.07703 0.07985 0.07991 0.08451 0.08508 Eigenvalues --- 0.09237 0.10489 0.11494 0.14735 0.15104 Eigenvalues --- 0.15357 0.16957 0.22075 0.35558 0.35560 Eigenvalues --- 0.35561 0.35592 0.35592 0.35617 0.35622 Eigenvalues --- 0.35624 0.35625 0.35780 0.43193 0.46733 Eigenvalues --- 0.47444 0.48259 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A6 A12 1 0.62021 -0.61587 -0.11358 -0.11352 0.10784 A25 R12 R3 R11 R2 1 0.10782 0.09516 0.09516 -0.09357 -0.09356 RFO step: Lambda0=6.086811534D-09 Lambda=-1.58756016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047777 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R2 2.62489 0.00025 0.00000 0.00048 0.00048 2.62537 R3 2.62486 0.00025 0.00000 0.00050 0.00050 2.62536 R4 2.03309 0.00010 0.00000 0.00026 0.00026 2.03335 R5 2.02994 0.00004 0.00000 0.00009 0.00009 2.03003 R6 3.81961 -0.00015 0.00000 -0.00023 -0.00023 3.81938 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.02991 0.00004 0.00000 0.00011 0.00011 2.03002 R9 3.81951 -0.00010 0.00000 -0.00038 -0.00038 3.81913 R10 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R11 2.62489 0.00025 0.00000 0.00048 0.00048 2.62537 R12 2.62486 0.00025 0.00000 0.00050 0.00050 2.62536 R13 2.03309 0.00010 0.00000 0.00026 0.00026 2.03335 R14 2.02994 0.00003 0.00000 0.00009 0.00009 2.03003 R15 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R16 2.02991 0.00004 0.00000 0.00011 0.00011 2.03002 A1 2.06291 -0.00004 0.00000 -0.00015 -0.00015 2.06275 A2 2.06285 -0.00003 0.00000 -0.00010 -0.00010 2.06274 A3 2.10290 0.00008 0.00000 0.00060 0.00060 2.10350 A4 2.07702 0.00005 0.00000 0.00024 0.00024 2.07727 A5 2.07479 -0.00002 0.00000 0.00008 0.00008 2.07487 A6 1.77791 -0.00004 0.00000 -0.00060 -0.00060 1.77730 A7 1.98646 0.00000 0.00000 0.00011 0.00011 1.98657 A8 1.75529 -0.00002 0.00000 -0.00009 -0.00009 1.75520 A9 1.68295 0.00002 0.00000 -0.00006 -0.00006 1.68290 A10 2.07702 0.00005 0.00000 0.00025 0.00025 2.07727 A11 2.07488 -0.00002 0.00000 -0.00001 -0.00001 2.07487 A12 1.77796 -0.00005 0.00000 -0.00060 -0.00060 1.77736 A13 1.98661 -0.00001 0.00000 -0.00002 -0.00002 1.98659 A14 1.75501 0.00000 0.00000 0.00009 0.00009 1.75510 A15 1.68276 0.00003 0.00000 0.00015 0.00015 1.68290 A16 2.06290 -0.00004 0.00000 -0.00015 -0.00015 2.06275 A17 2.06285 -0.00003 0.00000 -0.00010 -0.00010 2.06275 A18 2.10290 0.00008 0.00000 0.00060 0.00060 2.10350 A19 1.77791 -0.00004 0.00000 -0.00061 -0.00061 1.77731 A20 1.75531 -0.00002 0.00000 -0.00010 -0.00010 1.75521 A21 1.68294 0.00002 0.00000 -0.00005 -0.00005 1.68289 A22 2.07702 0.00005 0.00000 0.00024 0.00024 2.07726 A23 2.07480 -0.00002 0.00000 0.00008 0.00008 2.07487 A24 1.98645 0.00000 0.00000 0.00011 0.00011 1.98656 A25 1.77797 -0.00005 0.00000 -0.00061 -0.00061 1.77736 A26 1.75503 0.00000 0.00000 0.00008 0.00008 1.75511 A27 1.68273 0.00004 0.00000 0.00016 0.00016 1.68289 A28 2.07701 0.00005 0.00000 0.00025 0.00025 2.07727 A29 2.07488 -0.00002 0.00000 -0.00001 -0.00001 2.07487 A30 1.98661 -0.00001 0.00000 -0.00002 -0.00002 1.98659 D1 0.31572 -0.00003 0.00000 -0.00058 -0.00058 0.31514 D2 2.87108 0.00001 0.00000 0.00024 0.00024 2.87131 D3 -1.59225 0.00000 0.00000 -0.00017 -0.00017 -1.59243 D4 3.10238 0.00002 0.00000 0.00047 0.00047 3.10285 D5 -0.62545 0.00006 0.00000 0.00129 0.00129 -0.62416 D6 1.19440 0.00006 0.00000 0.00087 0.00087 1.19528 D7 -0.31535 0.00002 0.00000 0.00027 0.00027 -0.31508 D8 -2.87118 0.00000 0.00000 -0.00012 -0.00012 -2.87129 D9 1.59232 0.00000 0.00000 0.00009 0.00009 1.59241 D10 -3.10202 -0.00003 0.00000 -0.00076 -0.00076 -3.10278 D11 0.62534 -0.00005 0.00000 -0.00115 -0.00115 0.62418 D12 -1.19435 -0.00005 0.00000 -0.00095 -0.00095 -1.19529 D13 -0.95958 0.00005 0.00000 0.00023 0.00023 -0.95935 D14 -3.10467 0.00002 0.00000 0.00022 0.00022 -3.10444 D15 1.15837 0.00003 0.00000 0.00014 0.00014 1.15852 D16 -3.10466 0.00002 0.00000 0.00022 0.00022 -3.10444 D17 1.03344 0.00000 0.00000 0.00021 0.00021 1.03365 D18 -0.98671 0.00000 0.00000 0.00013 0.00013 -0.98658 D19 1.15838 0.00003 0.00000 0.00014 0.00014 1.15852 D20 -0.98671 0.00000 0.00000 0.00013 0.00013 -0.98658 D21 -3.00686 0.00000 0.00000 0.00005 0.00005 -3.00680 D22 0.95944 -0.00005 0.00000 -0.00010 -0.00010 0.95934 D23 3.10444 -0.00002 0.00000 -0.00002 -0.00002 3.10443 D24 -1.15855 -0.00003 0.00000 0.00002 0.00002 -1.15853 D25 3.10443 -0.00002 0.00000 -0.00001 -0.00001 3.10442 D26 -1.03375 0.00001 0.00000 0.00007 0.00007 -1.03368 D27 0.98644 0.00000 0.00000 0.00011 0.00011 0.98655 D28 -1.15855 -0.00003 0.00000 0.00002 0.00002 -1.15853 D29 0.98645 0.00000 0.00000 0.00011 0.00011 0.98655 D30 3.00664 0.00000 0.00000 0.00014 0.00014 3.00678 D31 -1.59229 0.00001 0.00000 -0.00016 -0.00016 -1.59245 D32 0.31572 -0.00003 0.00000 -0.00058 -0.00058 0.31514 D33 2.87105 0.00001 0.00000 0.00025 0.00025 2.87130 D34 1.19438 0.00006 0.00000 0.00089 0.00089 1.19527 D35 3.10239 0.00002 0.00000 0.00046 0.00046 3.10285 D36 -0.62546 0.00006 0.00000 0.00129 0.00129 -0.62417 D37 1.59236 0.00000 0.00000 0.00007 0.00007 1.59243 D38 -0.31535 0.00002 0.00000 0.00028 0.00028 -0.31507 D39 -2.87117 0.00000 0.00000 -0.00012 -0.00012 -2.87129 D40 -1.19433 -0.00005 0.00000 -0.00096 -0.00096 -1.19528 D41 -3.10204 -0.00003 0.00000 -0.00075 -0.00075 -3.10279 D42 0.62533 -0.00005 0.00000 -0.00115 -0.00115 0.62418 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-7.909525D-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) 1.389 -DE/DX = 0.0003 ! ! R3 R(1,6) 1.389 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0001 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0213 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0759 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0212 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.389 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.389 -DE/DX = 0.0002 ! ! R13 R(11,12) 1.0759 -DE/DX = 0.0001 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0759 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1958 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1924 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4872 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0047 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8769 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8666 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8157 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5705 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4262 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0043 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8818 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8697 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8245 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5545 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.415 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1957 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1926 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4873 -DE/DX = 0.0001 ! ! A19 A(3,11,9) 101.867 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.572 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4252 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0043 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8771 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8154 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8704 -DE/DX = -0.0001 ! ! A26 A(6,14,15) 100.556 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4133 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0041 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8819 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8243 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0896 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5005 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2295 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7534 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8357 -DE/DX = 0.0001 ! ! D6 D(6,1,3,11) 68.4343 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) -18.0682 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.5063 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2334 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7326 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8292 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.431 -DE/DX = -0.0001 ! ! D13 D(1,3,11,9) -54.9799 -DE/DX = 0.0001 ! ! D14 D(1,3,11,12) -177.8843 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.37 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.884 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2115 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5342 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.37 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5344 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2801 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9721 -DE/DX = -0.0001 ! ! D23 D(1,6,14,15) 177.8716 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3799 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8709 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2296 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5189 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3802 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5193 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2678 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2317 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0893 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4992 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.433 -DE/DX = 0.0001 ! ! D35 D(14,9,11,12) 177.754 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8362 -DE/DX = 0.0001 ! ! D37 D(10,9,14,6) 91.2354 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0683 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.5058 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4298 -DE/DX = -0.0001 ! ! D41 D(11,9,14,15) -177.7336 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406859 -0.001158 0.307860 2 1 0 -1.777093 -0.001473 1.318014 3 6 0 -0.981811 -1.206671 -0.235719 4 1 0 -1.294854 -2.126463 0.226313 5 1 0 -0.850285 -1.278396 -1.299417 6 6 0 -0.983721 1.205071 -0.235585 7 1 0 -1.297941 2.124296 0.226746 8 1 0 -0.852184 1.277174 -1.299243 9 6 0 1.406844 0.001094 -0.307845 10 1 0 1.777115 0.001413 -1.317986 11 6 0 0.983703 -1.205121 0.235669 12 1 0 1.298232 -2.124389 -0.226398 13 1 0 0.852272 -1.277111 1.299361 14 6 0 0.981775 1.206623 0.235644 15 1 0 1.294557 2.126367 -0.226631 16 1 0 0.850092 1.278468 1.299301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389030 2.121100 0.000000 4 H 2.129816 2.437202 1.075866 0.000000 5 H 2.127076 3.056216 1.074196 1.801308 0.000000 6 C 1.389016 2.121051 2.411742 3.377761 2.705024 7 H 2.129788 2.437077 3.377743 4.250760 3.756046 8 H 2.127105 3.056212 2.705064 3.756064 2.555571 9 C 2.880282 3.575036 2.677606 3.480086 2.777579 10 H 3.575063 4.425031 3.200382 4.043477 2.922583 11 C 2.677597 3.200349 2.021251 2.457800 2.392775 12 H 3.480095 4.043465 2.457823 2.632308 2.546213 13 H 2.777554 2.922527 2.392759 2.546170 3.106823 14 C 2.677597 3.200371 3.146719 4.036408 3.447924 15 H 3.479898 4.043348 4.036220 4.999677 4.164569 16 H 2.777450 2.922448 3.447908 4.164811 4.022707 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074183 1.801376 0.000000 9 C 2.677608 3.479890 2.777491 0.000000 10 H 3.200407 4.043365 2.922522 1.075865 0.000000 11 C 3.146722 4.036210 3.447930 1.389032 2.121101 12 H 4.036421 4.999678 4.164842 2.129814 2.437196 13 H 3.447921 4.164552 4.022721 2.127080 3.056217 14 C 2.021197 2.457501 2.392543 1.389015 2.121052 15 H 2.457523 2.631844 2.545608 2.129786 2.437077 16 H 2.392516 2.545555 3.106473 2.127104 3.056211 11 12 13 14 15 11 C 0.000000 12 H 1.075866 0.000000 13 H 1.074196 1.801306 0.000000 14 C 2.411744 3.377761 2.705032 0.000000 15 H 3.377745 4.250757 3.756052 1.075853 0.000000 16 H 2.705065 3.756064 2.555579 1.074183 1.801375 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 -1.413138 0.000033 -0.277560 2 1 0 -1.804988 0.000037 -1.279528 3 6 0 -0.977449 1.205888 0.256755 4 1 0 -1.301061 2.125426 -0.198450 5 1 0 -0.823157 1.277740 1.317382 6 6 0 -0.977483 -1.205854 0.256675 7 1 0 -1.300847 -2.125334 -0.198793 8 1 0 -0.823069 -1.277831 1.317262 9 6 0 1.413145 -0.000016 0.277554 10 1 0 1.805032 -0.000024 1.279507 11 6 0 0.977485 1.205857 -0.256751 12 1 0 1.301153 2.125380 0.198448 13 1 0 0.823177 1.277721 -1.317374 14 6 0 0.977436 -1.205887 -0.256671 15 1 0 1.300793 -2.125377 0.198783 16 1 0 0.822989 -1.277858 -1.317253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927166 4.0309012 2.4710746 ********************************************************************** 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 -- -11.17057 -11.16994 -11.16987 -11.16965 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03242 -0.95516 -0.87212 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65476 -0.63092 -0.60682 Alpha occ. eigenvalues -- -0.57230 -0.52884 -0.50795 -0.50752 -0.50302 Alpha occ. eigenvalues -- -0.47903 -0.33694 -0.28125 Alpha virt. eigenvalues -- 0.14425 0.20655 0.28004 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32787 0.33094 0.34106 0.37762 0.38030 Alpha virt. eigenvalues -- 0.38463 0.38828 0.41874 0.53030 0.53992 Alpha virt. eigenvalues -- 0.57315 0.57365 0.88002 0.88838 0.89359 Alpha virt. eigenvalues -- 0.93580 0.97952 0.98269 1.06962 1.07135 Alpha virt. eigenvalues -- 1.07509 1.09176 1.12124 1.14689 1.20029 Alpha virt. eigenvalues -- 1.26121 1.28975 1.29583 1.31554 1.33179 Alpha virt. eigenvalues -- 1.34300 1.38371 1.40624 1.41966 1.43389 Alpha virt. eigenvalues -- 1.45967 1.48855 1.61271 1.62713 1.67703 Alpha virt. eigenvalues -- 1.77714 1.95809 2.00013 2.28259 2.30752 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303492 0.407707 0.438405 -0.044519 -0.049762 0.438440 2 H 0.407707 0.468727 -0.042377 -0.002383 0.002276 -0.042386 3 C 0.438405 -0.042377 5.372791 0.387674 0.397091 -0.112992 4 H -0.044519 -0.002383 0.387674 0.471808 -0.024086 0.003393 5 H -0.049762 0.002276 0.397091 -0.024086 0.474396 0.000550 6 C 0.438440 -0.042386 -0.112992 0.003393 0.000550 5.372911 7 H -0.044525 -0.002382 0.003393 -0.000062 -0.000042 0.387676 8 H -0.049751 0.002276 0.000552 -0.000042 0.001857 0.397096 9 C -0.052415 0.000008 -0.055646 0.001078 -0.006371 -0.055646 10 H 0.000008 0.000004 0.000215 -0.000016 0.000396 0.000215 11 C -0.055648 0.000215 0.093479 -0.010539 -0.020953 -0.018491 12 H 0.001078 -0.000016 -0.010537 -0.000288 -0.000561 0.000187 13 H -0.006371 0.000396 -0.020955 -0.000561 0.000956 0.000460 14 C -0.055649 0.000216 -0.018491 0.000187 0.000460 0.093378 15 H 0.001080 -0.000016 0.000187 0.000000 -0.000011 -0.010545 16 H -0.006374 0.000397 0.000461 -0.000011 -0.000005 -0.020966 7 8 9 10 11 12 1 C -0.044525 -0.049751 -0.052415 0.000008 -0.055648 0.001078 2 H -0.002382 0.002276 0.000008 0.000004 0.000215 -0.000016 3 C 0.003393 0.000552 -0.055646 0.000215 0.093479 -0.010537 4 H -0.000062 -0.000042 0.001078 -0.000016 -0.010539 -0.000288 5 H -0.000042 0.001857 -0.006371 0.000396 -0.020953 -0.000561 6 C 0.387676 0.397096 -0.055646 0.000215 -0.018491 0.000187 7 H 0.471794 -0.024075 0.001080 -0.000016 0.000187 0.000000 8 H -0.024075 0.474357 -0.006373 0.000396 0.000461 -0.000011 9 C 0.001080 -0.006373 5.303487 0.407707 0.438405 -0.044519 10 H -0.000016 0.000396 0.407707 0.468726 -0.042377 -0.002383 11 C 0.000187 0.000461 0.438405 -0.042377 5.372792 0.387674 12 H 0.000000 -0.000011 -0.044519 -0.002383 0.387674 0.471809 13 H -0.000011 -0.000005 -0.049761 0.002276 0.397091 -0.024086 14 C -0.010547 -0.020964 0.438439 -0.042386 -0.112991 0.003393 15 H -0.000289 -0.000562 -0.044525 -0.002382 0.003393 -0.000062 16 H -0.000562 0.000957 -0.049752 0.002276 0.000552 -0.000042 13 14 15 16 1 C -0.006371 -0.055649 0.001080 -0.006374 2 H 0.000396 0.000216 -0.000016 0.000397 3 C -0.020955 -0.018491 0.000187 0.000461 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000956 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093378 -0.010545 -0.020966 7 H -0.000011 -0.010547 -0.000289 -0.000562 8 H -0.000005 -0.020964 -0.000562 0.000957 9 C -0.049761 0.438439 -0.044525 -0.049752 10 H 0.002276 -0.042386 -0.002382 0.002276 11 C 0.397091 -0.112991 0.003393 0.000552 12 H -0.024086 0.003393 -0.000062 -0.000042 13 H 0.474398 0.000550 -0.000042 0.001857 14 C 0.000550 5.372912 0.387676 0.397097 15 H -0.000042 0.387676 0.471794 -0.024076 16 H 0.001857 0.397097 -0.024076 0.474359 Mulliken charges: 1 1 C -0.225197 2 H 0.207340 3 C -0.433248 4 H 0.218367 5 H 0.223807 6 C -0.433282 7 H 0.218383 8 H 0.223831 9 C -0.225196 10 H 0.207341 11 C -0.433250 12 H 0.218365 13 H 0.223807 14 C -0.433283 15 H 0.218382 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017856 3 C 0.008925 6 C 0.008932 9 C -0.017855 11 C 0.008923 14 C 0.008931 Electronic spatial extent (au): = 569.9577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3684 YY= -35.6462 ZZ= -36.8750 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4052 YY= 3.3170 ZZ= 2.0882 XY= 0.0002 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0036 XXZ= 0.0003 XZZ= -0.0002 YZZ= -0.0011 YYZ= -0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8832 YYYY= -308.1171 ZZZZ= -86.4811 XXXY= 0.0010 XXXZ= 13.2520 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 2.6556 ZZZY= -0.0001 XXYY= -111.5056 XXZZ= -73.4963 YYZZ= -68.7984 XXYZ= -0.0001 YYXZ= 4.0250 ZZXY= 0.0001 N-N= 2.317554763017D+02 E-N=-1.001853826271D+03 KE= 2.312293440335D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|STH13|07-Dec-2015|0 ||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.406859418,-0.0011577049,0.307859 737|H,-1.7770932479,-0.0014725822,1.3180142332|C,-0.9818114038,-1.2066 705088,-0.2357193572|H,-1.2948535744,-2.1264628751,0.2263126694|H,-0.8 502851006,-1.2783963089,-1.2994172637|C,-0.9837213987,1.2050710088,-0. 2355853676|H,-1.2979411562,2.1242961166,0.2267456917|H,-0.8521840715,1 .2771738845,-1.2992430955|C,1.4068442674,0.0010943604,-0.3078448374|H, 1.7771153074,0.0014131057,-1.3179855404|C,0.9837028619,-1.2051205864,0 .2356689711|H,1.2982320136,-2.1243886596,-0.2263982972|H,0.8522723926, -1.2771105723,1.2993610208|C,0.9817750224,1.2066230594,0.2356439307|H, 1.2945569078,2.1263670239,-0.2266310435|H,0.8500922079,1.2784676189,1. 2993008486||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193218|RMSD=3. 426e-009|RMSF=8.106e-005|Dipole=0.0000042,0.000102,-0.0000008|Quadrupo le=-4.080782,2.4660804,1.6147016,-0.0051803,-1.385544,-0.0010849|PG=C0 1 [X(C6H10)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:30:36 2015.