Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1556. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Str uctures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97694 1.20617 0.25653 H 0.82312 1.27862 1.3173 H 1.30045 2.12568 -0.19919 C 1.41241 -0.0001 -0.27757 H 1.80437 -0.00059 -1.2795 C 0.97684 -1.20608 0.25704 H 1.30018 -2.12578 -0.19829 H 0.82214 -1.27787 1.31763 C -0.97694 1.20617 -0.25654 H -0.82312 1.27861 -1.3173 H -1.30045 2.12568 0.19918 C -1.41241 -0.0001 0.27757 H -1.80437 -0.00059 1.2795 C -0.97684 -1.20608 -0.25704 H -1.30018 -2.12578 0.19829 H -0.82214 -1.27786 -1.31763 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3892 estimate D2E/DX2 ! ! R4 R(1,9) 2.0201 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0759 estimate D2E/DX2 ! ! R6 R(4,6) 1.3892 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.0202 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.076 estimate D2E/DX2 ! ! R12 R(9,12) 1.3892 estimate D2E/DX2 ! ! R13 R(12,13) 1.0759 estimate D2E/DX2 ! ! R14 R(12,14) 1.3892 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.804 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8842 estimate D2E/DX2 ! ! A3 A(2,1,9) 96.4477 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.0074 estimate D2E/DX2 ! ! A5 A(3,1,9) 100.558 estimate D2E/DX2 ! ! A6 A(4,1,9) 101.8609 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.2051 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.5002 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.178 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.0094 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.8886 estimate D2E/DX2 ! ! A12 A(4,6,14) 101.8462 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8265 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.5405 estimate D2E/DX2 ! ! A15 A(8,6,14) 96.4288 estimate D2E/DX2 ! ! A16 A(1,9,10) 96.4477 estimate D2E/DX2 ! ! A17 A(1,9,11) 100.558 estimate D2E/DX2 ! ! A18 A(1,9,12) 101.8608 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8041 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.8842 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.0074 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.2051 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.5001 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.178 estimate D2E/DX2 ! ! A25 A(6,14,12) 101.8462 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.5404 estimate D2E/DX2 ! ! A27 A(6,14,16) 96.4288 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.0095 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.8885 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8265 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -164.462 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 35.8523 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -18.0581 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.7438 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 91.2431 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -68.4425 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 172.218 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 56.4811 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -66.4193 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 56.4812 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -59.2557 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 177.8439 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -66.4192 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 177.8439 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 54.9436 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 177.7391 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -35.7966 estimate D2E/DX2 ! ! D18 D(1,4,6,14) 68.468 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 18.0481 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 164.5124 estimate D2E/DX2 ! ! D21 D(5,4,6,14) -91.223 estimate D2E/DX2 ! ! D22 D(4,6,14,12) -55.0039 estimate D2E/DX2 ! ! D23 D(4,6,14,15) -177.8948 estimate D2E/DX2 ! ! D24 D(4,6,14,16) 66.3537 estimate D2E/DX2 ! ! D25 D(7,6,14,12) -177.8947 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 59.2143 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.5371 estimate D2E/DX2 ! ! D28 D(8,6,14,12) 66.3538 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.5371 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -172.2886 estimate D2E/DX2 ! ! D31 D(1,9,12,13) 91.2428 estimate D2E/DX2 ! ! D32 D(1,9,12,14) -68.4426 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -164.4625 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 35.8521 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -18.0584 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -177.7439 estimate D2E/DX2 ! ! D37 D(9,12,14,6) 68.4682 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 177.7392 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -35.7964 estimate D2E/DX2 ! ! D40 D(13,12,14,6) -91.2227 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 18.0484 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 164.5128 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.976935 1.206174 0.256534 2 1 0 0.823119 1.278615 1.317296 3 1 0 1.300447 2.125675 -0.199185 4 6 0 1.412406 -0.000101 -0.277570 5 1 0 1.804371 -0.000590 -1.279495 6 6 0 0.976841 -1.206083 0.257037 7 1 0 1.300178 -2.125781 -0.198288 8 1 0 0.822140 -1.277865 1.317626 9 6 0 -0.976935 1.206174 -0.256535 10 1 0 -0.823118 1.278612 -1.317297 11 1 0 -1.300447 2.125676 0.199183 12 6 0 -1.412406 -0.000101 0.277571 13 1 0 -1.804366 -0.000590 1.279499 14 6 0 -0.976842 -1.206082 -0.257037 15 1 0 -1.300178 -2.125781 0.198285 16 1 0 -0.822140 -1.277861 -1.317626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.076021 1.801407 0.000000 4 C 1.389245 2.127433 2.130165 0.000000 5 H 2.121395 3.056558 2.437624 1.075867 0.000000 6 C 2.412257 2.705828 3.378383 1.389213 2.121073 7 H 3.378354 3.756926 4.251456 2.130116 2.437141 8 H 2.705610 2.556480 3.756804 2.127380 3.056345 9 C 2.020111 2.392151 2.456673 2.676657 3.199748 10 H 2.392150 3.106634 2.545038 2.777356 2.922582 11 H 2.456673 2.545039 2.631225 3.479338 4.043191 12 C 2.676657 2.777358 3.479338 2.878844 3.573809 13 H 3.199746 2.922580 4.043188 3.573806 4.423961 14 C 3.146423 3.448493 4.036087 2.676438 3.199028 15 H 4.036157 4.165392 4.999611 3.478946 4.042090 16 H 3.447475 4.023091 4.164174 2.776253 2.920862 6 7 8 9 10 6 C 0.000000 7 H 1.075970 0.000000 8 H 1.074213 1.801521 0.000000 9 C 3.146423 4.036157 3.447478 0.000000 10 H 3.448491 4.165388 4.023092 1.074301 0.000000 11 H 4.036088 4.999612 4.164178 1.076022 1.801408 12 C 2.676437 3.478947 2.776255 1.389246 2.127433 13 H 3.199024 4.042089 2.920859 2.121396 3.056559 14 C 2.020185 2.456444 2.391872 2.412256 2.705825 15 H 2.456443 2.630422 2.544822 3.378353 3.756923 16 H 2.391871 2.544822 3.106157 2.705606 2.556473 11 12 13 14 15 11 H 0.000000 12 C 2.130166 0.000000 13 H 2.437627 1.075868 0.000000 14 C 3.378382 1.389213 2.121073 0.000000 15 H 4.251457 2.130117 2.437143 1.075970 0.000000 16 H 3.756801 2.127378 3.056345 1.074213 1.801520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976935 1.206174 0.256534 2 1 0 0.823119 1.278615 1.317296 3 1 0 1.300447 2.125675 -0.199185 4 6 0 1.412406 -0.000101 -0.277570 5 1 0 1.804371 -0.000590 -1.279495 6 6 0 0.976841 -1.206083 0.257037 7 1 0 1.300178 -2.125781 -0.198288 8 1 0 0.822140 -1.277865 1.317626 9 6 0 -0.976935 1.206174 -0.256535 10 1 0 -0.823118 1.278612 -1.317297 11 1 0 -1.300447 2.125676 0.199183 12 6 0 -1.412406 -0.000101 0.277571 13 1 0 -1.804366 -0.000590 1.279499 14 6 0 -0.976842 -1.206082 -0.257037 15 1 0 -1.300178 -2.125781 0.198285 16 1 0 -0.822140 -1.277861 -1.317626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908859 4.0345970 2.4720182 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7713303610 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554461283 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18063 -10.18061 -10.16426 Alpha occ. eigenvalues -- -10.16426 -0.80950 -0.75411 -0.69870 -0.63356 Alpha occ. eigenvalues -- -0.55683 -0.54558 -0.47460 -0.45425 -0.43564 Alpha occ. eigenvalues -- -0.40539 -0.37427 -0.36279 -0.35925 -0.35144 Alpha occ. eigenvalues -- -0.33793 -0.25146 -0.19860 Alpha virt. eigenvalues -- 0.00315 0.05048 0.11102 0.11485 0.13346 Alpha virt. eigenvalues -- 0.14418 0.15289 0.15851 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20553 0.22951 0.31511 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36531 0.50418 0.50723 0.51345 Alpha virt. eigenvalues -- 0.52546 0.57456 0.57525 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63409 0.65705 0.67291 0.73337 0.75340 Alpha virt. eigenvalues -- 0.80032 0.81747 0.82568 0.85342 0.87109 Alpha virt. eigenvalues -- 0.87620 0.88489 0.91303 0.95037 0.95379 Alpha virt. eigenvalues -- 0.96022 0.97167 0.99110 1.07668 1.17196 Alpha virt. eigenvalues -- 1.18953 1.22739 1.23596 1.38026 1.39785 Alpha virt. eigenvalues -- 1.41922 1.54303 1.56267 1.56299 1.73325 Alpha virt. eigenvalues -- 1.74435 1.74777 1.79724 1.81798 1.90162 Alpha virt. eigenvalues -- 1.99369 2.02587 2.04833 2.07410 2.08763 Alpha virt. eigenvalues -- 2.10256 2.24512 2.27059 2.27311 2.27771 Alpha virt. eigenvalues -- 2.30195 2.30999 2.33064 2.50900 2.54257 Alpha virt. eigenvalues -- 2.60315 2.60527 2.77902 2.81352 2.86814 Alpha virt. eigenvalues -- 2.89764 4.17404 4.27033 4.28244 4.41859 Alpha virt. eigenvalues -- 4.42274 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088290 0.377041 0.362193 0.566651 -0.054903 -0.046257 2 H 0.377041 0.571807 -0.042451 -0.033434 0.005995 -0.009270 3 H 0.362193 -0.042451 0.574672 -0.028272 -0.007557 0.005826 4 C 0.566651 -0.033434 -0.028272 4.786338 0.379952 0.566752 5 H -0.054903 0.005995 -0.007557 0.379952 0.617824 -0.054918 6 C -0.046257 -0.009270 0.005826 0.566752 -0.054918 5.088357 7 H 0.005827 -0.000096 -0.000231 -0.028270 -0.007561 0.362196 8 H -0.009268 0.005317 -0.000096 -0.033447 0.005999 0.377052 9 C 0.137472 -0.020641 -0.008722 -0.038346 -0.001116 -0.023417 10 H -0.020641 0.002259 -0.002031 -0.006984 0.001548 -0.000205 11 H -0.008722 -0.002031 -0.000773 0.001941 -0.000045 0.000596 12 C -0.038346 -0.006984 0.001941 -0.052484 -0.000375 -0.038354 13 H -0.001116 0.001548 -0.000045 -0.000375 0.000027 -0.001127 14 C -0.023417 -0.000205 0.000596 -0.038354 -0.001127 0.137311 15 H 0.000596 -0.000044 -0.000002 0.001941 -0.000045 -0.008719 16 H -0.000204 0.000080 -0.000045 -0.006992 0.001555 -0.020651 7 8 9 10 11 12 1 C 0.005827 -0.009268 0.137472 -0.020641 -0.008722 -0.038346 2 H -0.000096 0.005317 -0.020641 0.002259 -0.002031 -0.006984 3 H -0.000231 -0.000096 -0.008722 -0.002031 -0.000773 0.001941 4 C -0.028270 -0.033447 -0.038346 -0.006984 0.001941 -0.052484 5 H -0.007561 0.005999 -0.001116 0.001548 -0.000045 -0.000375 6 C 0.362196 0.377052 -0.023417 -0.000205 0.000596 -0.038354 7 H 0.574634 -0.042436 0.000596 -0.000044 -0.000002 0.001941 8 H -0.042436 0.571786 -0.000204 0.000080 -0.000045 -0.006992 9 C 0.000596 -0.000204 5.088290 0.377041 0.362193 0.566651 10 H -0.000044 0.000080 0.377041 0.571807 -0.042451 -0.033434 11 H -0.000002 -0.000045 0.362193 -0.042451 0.574671 -0.028272 12 C 0.001941 -0.006992 0.566651 -0.033434 -0.028272 4.786338 13 H -0.000045 0.001555 -0.054903 0.005995 -0.007557 0.379952 14 C -0.008719 -0.020651 -0.046257 -0.009270 0.005826 0.566753 15 H -0.000776 -0.002030 0.005827 -0.000096 -0.000231 -0.028270 16 H -0.002030 0.002263 -0.009268 0.005317 -0.000096 -0.033447 13 14 15 16 1 C -0.001116 -0.023417 0.000596 -0.000204 2 H 0.001548 -0.000205 -0.000044 0.000080 3 H -0.000045 0.000596 -0.000002 -0.000045 4 C -0.000375 -0.038354 0.001941 -0.006992 5 H 0.000027 -0.001127 -0.000045 0.001555 6 C -0.001127 0.137311 -0.008719 -0.020651 7 H -0.000045 -0.008719 -0.000776 -0.002030 8 H 0.001555 -0.020651 -0.002030 0.002263 9 C -0.054903 -0.046257 0.005827 -0.009268 10 H 0.005995 -0.009270 -0.000096 0.005317 11 H -0.007557 0.005826 -0.000231 -0.000096 12 C 0.379952 0.566753 -0.028270 -0.033447 13 H 0.617824 -0.054918 -0.007561 0.005999 14 C -0.054918 5.088357 0.362196 0.377052 15 H -0.007561 0.362196 0.574634 -0.042436 16 H 0.005999 0.377052 -0.042436 0.571786 Mulliken charges: 1 1 C -0.335197 2 H 0.151108 3 H 0.144997 4 C -0.036619 5 H 0.114748 6 C -0.335173 7 H 0.145018 8 H 0.151118 9 C -0.335197 10 H 0.151109 11 H 0.144997 12 C -0.036618 13 H 0.114747 14 C -0.335173 15 H 0.145018 16 H 0.151118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039092 4 C 0.078129 6 C -0.039038 9 C -0.039092 12 C 0.078129 14 C -0.039037 Electronic spatial extent (au): = 567.5264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2036 YY= -35.4634 ZZ= -36.1371 XY= 0.0000 XZ= -1.7069 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2689 YY= 2.4713 ZZ= 1.7976 XY= 0.0000 XZ= -1.7069 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0045 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6392 YYYY= -312.4205 ZZZZ= -90.7518 XXXY= 0.0000 XXXZ= -10.3657 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.5176 ZZZY= 0.0000 XXYY= -110.9340 XXZZ= -72.9609 YYZZ= -69.1384 XXYZ= 0.0000 YYXZ= -3.5263 ZZXY= 0.0000 N-N= 2.317713303610D+02 E-N=-1.005938304110D+03 KE= 2.325132750841D+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 -0.005854621 0.002242500 -0.004163127 2 1 -0.000701792 0.001020381 0.009202780 3 1 0.003753106 0.007999162 -0.002743618 4 6 0.009072212 -0.000037642 0.004125483 5 1 0.002569083 0.000023368 -0.009821617 6 6 -0.005834779 -0.002173179 -0.004202209 7 1 0.003771029 -0.008033417 -0.002731970 8 1 -0.000684493 -0.001041153 0.009261386 9 6 0.005854391 0.002242089 0.004163723 10 1 0.000701620 0.001020482 -0.009202805 11 1 -0.003752941 0.007998910 0.002743411 12 6 -0.009072294 -0.000036609 -0.004124795 13 1 -0.002569010 0.000023456 0.009820898 14 6 0.005835289 -0.002173337 0.004201668 15 1 -0.003771195 -0.008033787 0.002732254 16 1 0.000684393 -0.001041225 -0.009261458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821617 RMS 0.005247295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012698581 RMS 0.004223655 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071751 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978125 1.206222 0.256852 2 1 0 0.824356 1.278637 1.317623 3 1 0 1.301905 2.125675 -0.198773 4 6 0 1.413033 -0.000141 -0.277469 5 1 0 1.804950 -0.000691 -1.279412 6 6 0 0.976955 -1.206035 0.256962 7 1 0 1.299980 -2.125780 -0.198488 8 1 0 0.822308 -1.277843 1.317557 9 6 0 -0.978125 1.206222 -0.256853 10 1 0 -0.824355 1.278634 -1.317624 11 1 0 -1.301905 2.125676 0.198771 12 6 0 -1.413033 -0.000141 0.277470 13 1 0 -1.804945 -0.000691 1.279416 14 6 0 -0.976956 -1.206034 -0.256962 15 1 0 -1.299980 -2.125780 0.198485 16 1 0 -0.822308 -1.277839 -1.317557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.076021 1.801384 0.000000 4 C 1.389229 2.127471 2.130174 0.000000 5 H 2.121412 3.056606 2.437677 1.075867 0.000000 6 C 2.412257 2.705897 3.378399 1.389229 2.121055 7 H 3.378338 3.756976 4.251456 2.130108 2.437088 8 H 2.705542 2.556481 3.756755 2.127342 3.056297 9 C 2.022574 2.394401 2.459127 2.678315 3.201214 10 H 2.394400 3.108500 2.547605 2.779045 2.924274 11 H 2.459127 2.547605 2.633984 3.480919 4.044628 12 C 2.678315 2.779046 3.480918 2.880035 3.574814 13 H 3.201212 2.924271 4.044626 3.574811 4.424810 14 C 3.147273 3.449294 4.036940 2.677059 3.199571 15 H 4.036758 4.165973 5.000250 3.479269 4.042372 16 H 3.448316 4.023834 4.165078 2.776876 2.921480 6 7 8 9 10 6 C 0.000000 7 H 1.075970 0.000000 8 H 1.074213 1.801544 0.000000 9 C 3.147273 4.036758 3.448319 0.000000 10 H 3.449292 4.165970 4.023835 1.074301 0.000000 11 H 4.036941 5.000251 4.165082 1.076022 1.801385 12 C 2.677058 3.479269 2.776878 1.389230 2.127471 13 H 3.199568 4.042371 2.921477 2.121414 3.056607 14 C 2.020368 2.456378 2.391991 2.412256 2.705894 15 H 2.456377 2.630092 2.544686 3.378338 3.756972 16 H 2.391990 2.544686 3.106218 2.705537 2.556474 11 12 13 14 15 11 H 0.000000 12 C 2.130175 0.000000 13 H 2.437680 1.075868 0.000000 14 C 3.378399 1.389229 2.121055 0.000000 15 H 4.251457 2.130108 2.437090 1.075970 0.000000 16 H 3.756751 2.127341 3.056298 1.074213 1.801543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978125 1.206210 0.256852 2 1 0 0.824356 1.278625 1.317623 3 1 0 1.301906 2.125663 -0.198773 4 6 0 1.413033 -0.000154 -0.277469 5 1 0 1.804950 -0.000704 -1.279412 6 6 0 0.976955 -1.206047 0.256962 7 1 0 1.299980 -2.125793 -0.198488 8 1 0 0.822307 -1.277855 1.317557 9 6 0 -0.978125 1.206210 -0.256853 10 1 0 -0.824355 1.278622 -1.317624 11 1 0 -1.301905 2.125664 0.198771 12 6 0 -1.413033 -0.000153 0.277470 13 1 0 -1.804945 -0.000703 1.279417 14 6 0 -0.976956 -1.206046 -0.256962 15 1 0 -1.299981 -2.125792 0.198485 16 1 0 -0.822308 -1.277851 -1.317557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908025 4.0306847 2.4705731 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7283665308 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554474824 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0088 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 -0.005710648 0.002148411 -0.004218981 2 1 -0.000790315 0.001004329 0.009184824 3 1 0.003709319 0.007998536 -0.002767860 4 6 0.008914718 0.000153825 0.004128672 5 1 0.002571737 0.000031458 -0.009822260 6 6 -0.005967464 -0.002257075 -0.004174892 7 1 0.003776153 -0.008035440 -0.002723415 8 1 -0.000677997 -0.001044023 0.009265343 9 6 0.005710416 0.002147998 0.004219577 10 1 0.000790143 0.001004430 -0.009184849 11 1 -0.003709153 0.007998285 0.002767652 12 6 -0.008914798 0.000154858 -0.004127985 13 1 -0.002571664 0.000031545 0.009821539 14 6 0.005967973 -0.002257231 0.004174351 15 1 -0.003776318 -0.008035809 0.002723698 16 1 0.000677898 -0.001044095 -0.009265416 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822260 RMS 0.005235381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012774727 RMS 0.004215694 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071751 RMS(Int)= 0.00014012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977049 1.206126 0.256459 2 1 0 0.823287 1.278593 1.317227 3 1 0 1.300249 2.125674 -0.199384 4 6 0 1.413033 -0.000061 -0.277469 5 1 0 1.804950 -0.000489 -1.279412 6 6 0 0.978031 -1.206131 0.257356 7 1 0 1.301636 -2.125781 -0.197875 8 1 0 0.823377 -1.277887 1.317953 9 6 0 -0.977049 1.206126 -0.256460 10 1 0 -0.823286 1.278590 -1.317228 11 1 0 -1.300249 2.125675 0.199382 12 6 0 -1.413033 -0.000061 0.277470 13 1 0 -1.804945 -0.000489 1.279416 14 6 0 -0.978032 -1.206130 -0.257356 15 1 0 -1.301636 -2.125781 0.197872 16 1 0 -0.823377 -1.277883 -1.317953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074301 0.000000 3 H 1.076021 1.801430 0.000000 4 C 1.389261 2.127395 2.130156 0.000000 5 H 2.121377 3.056510 2.437571 1.075867 0.000000 6 C 2.412257 2.705758 3.378367 1.389198 2.121091 7 H 3.378370 3.756876 4.251456 2.130125 2.437194 8 H 2.705680 2.556480 3.756854 2.127418 3.056393 9 C 2.020294 2.392269 2.456606 2.677278 3.200292 10 H 2.392269 3.106695 2.544902 2.777979 2.923200 11 H 2.456607 2.544903 2.630895 3.479661 4.043473 12 C 2.677278 2.777980 3.479660 2.880035 3.574814 13 H 3.200289 2.923197 4.043470 3.574811 4.424811 14 C 3.147273 3.449334 4.036688 2.678096 3.200494 15 H 4.037009 4.166295 5.000250 3.480527 4.043528 16 H 3.448276 4.023835 4.164755 2.777942 2.922554 6 7 8 9 10 6 C 0.000000 7 H 1.075970 0.000000 8 H 1.074213 1.801497 0.000000 9 C 3.147273 4.037009 3.448279 0.000000 10 H 3.449332 4.166292 4.023836 1.074301 0.000000 11 H 4.036689 5.000251 4.164760 1.076022 1.801432 12 C 2.678095 3.480527 2.777944 1.389262 2.127395 13 H 3.200490 4.043527 2.922551 2.121379 3.056511 14 C 2.022649 2.458899 2.394122 2.412256 2.705755 15 H 2.458897 2.633181 2.547388 3.378369 3.756873 16 H 2.394121 2.547388 3.108022 2.705676 2.556473 11 12 13 14 15 11 H 0.000000 12 C 2.130158 0.000000 13 H 2.437574 1.075868 0.000000 14 C 3.378367 1.389197 2.121091 0.000000 15 H 4.251457 2.130125 2.437196 1.075970 0.000000 16 H 3.756850 2.127416 3.056393 1.074213 1.801497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977049 1.206138 0.256459 2 1 0 0.823287 1.278605 1.317227 3 1 0 1.300249 2.125687 -0.199384 4 6 0 1.413033 -0.000048 -0.277469 5 1 0 1.804950 -0.000477 -1.279412 6 6 0 0.978030 -1.206119 0.257356 7 1 0 1.301636 -2.125769 -0.197875 8 1 0 0.823377 -1.277875 1.317953 9 6 0 -0.977049 1.206138 -0.256460 10 1 0 -0.823285 1.278602 -1.317228 11 1 0 -1.300249 2.125688 0.199382 12 6 0 -1.413033 -0.000048 0.277470 13 1 0 -1.804945 -0.000476 1.279416 14 6 0 -0.978032 -1.206118 -0.257356 15 1 0 -1.301637 -2.125769 0.197872 16 1 0 -0.823377 -1.277870 -1.317953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908022 4.0306849 2.4705735 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7283673977 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554475124 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0088 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 -0.005987322 0.002326415 -0.004135799 2 1 -0.000695270 0.001023280 0.009206709 3 1 0.003758238 0.008001180 -0.002735057 4 6 0.008914683 -0.000229224 0.004128780 5 1 0.002571744 0.000015273 -0.009822247 6 6 -0.005690886 -0.002079017 -0.004258175 7 1 0.003727227 -0.008032805 -0.002756231 8 1 -0.000773051 -0.001025081 0.009243350 9 6 0.005987090 0.002326003 0.004136395 10 1 0.000695098 0.001023381 -0.009206734 11 1 -0.003758073 0.008000929 0.002734849 12 6 -0.008914762 -0.000228191 -0.004128092 13 1 -0.002571670 0.000015360 0.009821526 14 6 0.005691394 -0.002079173 0.004257635 15 1 -0.003727391 -0.008033175 0.002756514 16 1 0.000772953 -0.001025153 -0.009243423 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822247 RMS 0.005235620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012782076 RMS 0.004215663 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 --- -0.02501 0.00811 0.01313 0.01746 0.02297 Eigenvalues --- 0.02361 0.03459 0.04455 0.05990 0.06144 Eigenvalues --- 0.06167 0.06285 0.07007 0.07076 0.07255 Eigenvalues --- 0.07732 0.07983 0.07991 0.08446 0.08705 Eigenvalues --- 0.09236 0.09679 0.11492 0.14544 0.14737 Eigenvalues --- 0.15103 0.16957 0.22074 0.36479 0.36480 Eigenvalues --- 0.36486 0.36486 0.36498 0.36498 0.36692 Eigenvalues --- 0.36693 0.36703 0.36704 0.43200 0.45860 Eigenvalues --- 0.47453 0.47550 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.61091 0.60464 -0.11261 -0.11261 0.10945 A12 D35 D3 D38 D16 1 0.10945 0.09458 0.09458 0.09329 0.09329 RFO step: Lambda0=6.581492704D-07 Lambda=-4.23350942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01688186 RMS(Int)= 0.00012886 Iteration 2 RMS(Cart)= 0.00008288 RMS(Int)= 0.00005211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00925 0.00000 0.02489 0.02489 2.05503 R2 2.03339 0.00913 0.00000 0.02473 0.02473 2.05811 R3 2.62529 0.01270 0.00000 0.02596 0.02596 2.65125 R4 3.81746 0.00277 0.00000 0.00779 0.00780 3.82526 R5 2.03309 0.01009 0.00000 0.02734 0.02734 2.06044 R6 2.62523 0.01269 0.00000 0.02681 0.02681 2.65205 R7 2.03329 0.00916 0.00000 0.02481 0.02481 2.05810 R8 2.02997 0.00930 0.00000 0.02507 0.02507 2.05504 R9 3.81760 0.00283 0.00000 0.00069 0.00068 3.81828 R10 2.03013 0.00925 0.00000 0.02489 0.02489 2.05503 R11 2.03339 0.00913 0.00000 0.02472 0.02472 2.05811 R12 2.62529 0.01270 0.00000 0.02596 0.02596 2.65125 R13 2.03310 0.01009 0.00000 0.02734 0.02734 2.06044 R14 2.62523 0.01269 0.00000 0.02681 0.02682 2.65205 R15 2.03329 0.00916 0.00000 0.02481 0.02481 2.05810 R16 2.02997 0.00930 0.00000 0.02507 0.02507 2.05504 A1 1.98626 -0.00040 0.00000 -0.00749 -0.00752 1.97874 A2 2.07492 -0.00033 0.00000 -0.00451 -0.00454 2.07038 A3 1.68333 -0.00027 0.00000 -0.00114 -0.00110 1.68223 A4 2.07707 0.00004 0.00000 0.00119 0.00108 2.07815 A5 1.75507 0.00087 0.00000 0.01006 0.01003 1.76509 A6 1.77781 0.00059 0.00000 0.00971 0.00966 1.78746 A7 2.06307 -0.00028 0.00000 -0.00615 -0.00625 2.05682 A8 2.10313 0.00018 0.00000 0.00323 0.00308 2.10620 A9 2.06259 -0.00022 0.00000 -0.00578 -0.00587 2.05672 A10 2.07711 0.00005 0.00000 0.00084 0.00069 2.07780 A11 2.07500 -0.00033 0.00000 -0.00507 -0.00512 2.06988 A12 1.77755 0.00058 0.00000 0.01112 0.01104 1.78859 A13 1.98665 -0.00042 0.00000 -0.00809 -0.00814 1.97851 A14 1.75476 0.00088 0.00000 0.01007 0.01006 1.76482 A15 1.68300 -0.00025 0.00000 0.00017 0.00021 1.68321 A16 1.68333 -0.00027 0.00000 -0.00114 -0.00110 1.68223 A17 1.75507 0.00087 0.00000 0.01006 0.01003 1.76509 A18 1.77781 0.00059 0.00000 0.00971 0.00966 1.78746 A19 1.98626 -0.00040 0.00000 -0.00749 -0.00752 1.97874 A20 2.07492 -0.00033 0.00000 -0.00451 -0.00454 2.07038 A21 2.07707 0.00004 0.00000 0.00119 0.00108 2.07815 A22 2.06307 -0.00028 0.00000 -0.00615 -0.00625 2.05682 A23 2.10312 0.00018 0.00000 0.00323 0.00308 2.10620 A24 2.06259 -0.00022 0.00000 -0.00578 -0.00587 2.05672 A25 1.77755 0.00058 0.00000 0.01112 0.01104 1.78860 A26 1.75476 0.00088 0.00000 0.01007 0.01006 1.76482 A27 1.68300 -0.00025 0.00000 0.00017 0.00021 1.68321 A28 2.07711 0.00005 0.00000 0.00084 0.00069 2.07780 A29 2.07500 -0.00033 0.00000 -0.00507 -0.00512 2.06988 A30 1.98665 -0.00042 0.00000 -0.00809 -0.00814 1.97851 D1 -2.87040 0.00009 0.00000 -0.00325 -0.00327 -2.87368 D2 0.62574 0.00115 0.00000 0.02529 0.02526 0.65100 D3 -0.31517 -0.00130 0.00000 -0.02548 -0.02547 -0.34064 D4 -3.10221 -0.00024 0.00000 0.00306 0.00306 -3.09915 D5 1.59249 0.00016 0.00000 -0.00632 -0.00631 1.58619 D6 -1.19455 0.00123 0.00000 0.02221 0.02222 -1.17233 D7 3.00577 -0.00011 0.00000 -0.00659 -0.00660 2.99917 D8 0.98578 0.00019 0.00000 -0.00067 -0.00065 0.98514 D9 -1.15923 -0.00039 0.00000 -0.00917 -0.00922 -1.16845 D10 0.98578 0.00019 0.00000 -0.00067 -0.00065 0.98514 D11 -1.03421 0.00049 0.00000 0.00525 0.00531 -1.02890 D12 3.10396 -0.00008 0.00000 -0.00325 -0.00326 3.10070 D13 -1.15923 -0.00039 0.00000 -0.00917 -0.00922 -1.16845 D14 3.10396 -0.00008 0.00000 -0.00325 -0.00326 3.10070 D15 0.95895 -0.00066 0.00000 -0.01176 -0.01183 0.94711 D16 3.10213 0.00024 0.00000 -0.00171 -0.00173 3.10040 D17 -0.62477 -0.00118 0.00000 -0.02698 -0.02695 -0.65172 D18 1.19499 -0.00124 0.00000 -0.02166 -0.02169 1.17330 D19 0.31500 0.00132 0.00000 0.02689 0.02687 0.34187 D20 2.87128 -0.00010 0.00000 0.00162 0.00165 2.87294 D21 -1.59214 -0.00016 0.00000 0.00695 0.00691 -1.58523 D22 -0.96000 0.00067 0.00000 0.01216 0.01222 -0.94778 D23 -3.10485 0.00009 0.00000 0.00355 0.00355 -3.10130 D24 1.15809 0.00040 0.00000 0.00975 0.00979 1.16788 D25 -3.10485 0.00009 0.00000 0.00355 0.00355 -3.10130 D26 1.03349 -0.00050 0.00000 -0.00506 -0.00513 1.02836 D27 -0.98676 -0.00019 0.00000 0.00114 0.00111 -0.98565 D28 1.15809 0.00040 0.00000 0.00975 0.00978 1.16788 D29 -0.98676 -0.00019 0.00000 0.00114 0.00111 -0.98565 D30 -3.00700 0.00012 0.00000 0.00734 0.00735 -2.99966 D31 1.59249 0.00016 0.00000 -0.00632 -0.00631 1.58618 D32 -1.19455 0.00123 0.00000 0.02222 0.02222 -1.17233 D33 -2.87041 0.00009 0.00000 -0.00324 -0.00327 -2.87368 D34 0.62574 0.00115 0.00000 0.02529 0.02526 0.65100 D35 -0.31518 -0.00130 0.00000 -0.02548 -0.02547 -0.34065 D36 -3.10222 -0.00024 0.00000 0.00306 0.00306 -3.09915 D37 1.19500 -0.00124 0.00000 -0.02166 -0.02169 1.17330 D38 3.10214 0.00024 0.00000 -0.00171 -0.00173 3.10040 D39 -0.62476 -0.00118 0.00000 -0.02698 -0.02695 -0.65171 D40 -1.59214 -0.00016 0.00000 0.00694 0.00691 -1.58523 D41 0.31500 0.00132 0.00000 0.02689 0.02687 0.34187 D42 2.87129 -0.00010 0.00000 0.00162 0.00165 2.87294 Item Value Threshold Converged? Maximum Force 0.012699 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.045320 0.001800 NO RMS Displacement 0.016852 0.001200 NO Predicted change in Energy=-2.157319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979783 1.219360 0.253795 2 1 0 0.826537 1.296254 1.327667 3 1 0 1.315198 2.149655 -0.202495 4 6 0 1.428446 -0.000032 -0.275486 5 1 0 1.820099 -0.000243 -1.293052 6 6 0 0.977910 -1.219280 0.253656 7 1 0 1.313135 -2.149763 -0.202376 8 1 0 0.825360 -1.295906 1.327655 9 6 0 -0.979783 1.219360 -0.253795 10 1 0 -0.826537 1.296253 -1.327667 11 1 0 -1.315197 2.149655 0.202494 12 6 0 -1.428446 -0.000032 0.275486 13 1 0 -1.820095 -0.000242 1.293054 14 6 0 -0.977910 -1.219279 -0.253656 15 1 0 -1.313135 -2.149763 0.202374 16 1 0 -0.825360 -1.295904 -1.327655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087473 0.000000 3 H 1.089106 1.818921 0.000000 4 C 1.402981 2.147732 2.153905 0.000000 5 H 2.141564 3.088080 2.462986 1.090336 0.000000 6 C 2.438641 2.739402 3.416366 1.403403 2.141877 7 H 3.416168 3.801690 4.299418 2.154062 2.463133 8 H 2.739267 2.592161 3.801735 2.147804 3.088099 9 C 2.024240 2.402025 2.476896 2.699436 3.225961 10 H 2.402025 3.127851 2.565411 2.805778 2.947334 11 H 2.476896 2.565411 2.661389 3.518125 4.085193 12 C 2.699436 2.805778 3.518124 2.909537 3.607403 13 H 3.225958 2.947331 4.085190 3.607401 4.465306 14 C 3.168127 3.476280 4.075620 2.697701 3.224166 15 H 4.075673 4.209455 5.055397 3.516527 4.083368 16 H 3.476504 4.061869 4.209495 2.804637 2.945910 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 H 1.087482 1.818788 0.000000 9 C 3.168128 4.075673 3.476505 0.000000 10 H 3.476279 4.209454 4.061870 1.087473 0.000000 11 H 4.075620 5.055398 4.209497 1.089106 1.818922 12 C 2.697701 3.516527 2.804637 1.402981 2.147731 13 H 3.224164 4.083367 2.945908 2.141564 3.088079 14 C 2.020544 2.473321 2.399625 2.438640 2.739401 15 H 2.473321 2.657276 2.562906 3.416168 3.801688 16 H 2.399625 2.562906 3.126587 2.739266 2.592157 11 12 13 14 15 11 H 0.000000 12 C 2.153905 0.000000 13 H 2.462986 1.090336 0.000000 14 C 3.416366 1.403403 2.141878 0.000000 15 H 4.299419 2.154063 2.463135 1.089100 0.000000 16 H 3.801733 2.147804 3.088099 1.087482 1.818788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979043 1.219350 0.256621 2 1 0 0.822699 1.296244 1.330046 3 1 0 1.315771 2.149646 -0.198699 4 6 0 1.429235 -0.000041 -0.271363 5 1 0 1.823822 -0.000250 -1.287794 6 6 0 0.977177 -1.219290 0.256477 7 1 0 1.313719 -2.149772 -0.198586 8 1 0 0.821529 -1.295917 1.330031 9 6 0 -0.979050 1.219345 -0.256621 10 1 0 -0.822706 1.296238 -1.330047 11 1 0 -1.315782 2.149639 0.198698 12 6 0 -1.429235 -0.000048 0.271364 13 1 0 -1.823819 -0.000259 1.287796 14 6 0 -0.977171 -1.219294 -0.256477 15 1 0 -1.313708 -2.149779 0.198585 16 1 0 -0.821522 -1.295919 -1.330031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000331 3.9823659 2.4282039 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6743109979 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001455 -0.000001 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556659538 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0102 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 -0.002413885 -0.000612885 -0.001491121 2 1 0.000644787 0.000131966 0.000150078 3 1 0.000798978 -0.000260459 0.000384757 4 6 0.003316161 0.000177142 0.001528399 5 1 -0.000602305 0.000000208 -0.000258806 6 6 -0.002893933 0.000456423 -0.001502521 7 1 0.000862576 0.000252557 0.000411278 8 1 0.000738902 -0.000144929 0.000183210 9 6 0.002413935 -0.000612999 0.001491134 10 1 -0.000644827 0.000132051 -0.000150114 11 1 -0.000798952 -0.000260427 -0.000384754 12 6 -0.003316078 0.000177198 -0.001528299 13 1 0.000602181 0.000000169 0.000258751 14 6 0.002894029 0.000456368 0.001502434 15 1 -0.000862607 0.000252574 -0.000411225 16 1 -0.000738962 -0.000144956 -0.000183202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316161 RMS 0.001223861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923637 RMS 0.000371110 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 --- -0.02492 0.00184 0.00812 0.01696 0.02306 Eigenvalues --- 0.02363 0.03454 0.04396 0.05911 0.06033 Eigenvalues --- 0.06198 0.06329 0.06881 0.06979 0.07166 Eigenvalues --- 0.07703 0.08015 0.08027 0.08180 0.08771 Eigenvalues --- 0.09319 0.09534 0.11577 0.14579 0.14619 Eigenvalues --- 0.14980 0.17046 0.22082 0.36479 0.36481 Eigenvalues --- 0.36486 0.36487 0.36498 0.36615 0.36692 Eigenvalues --- 0.36699 0.36703 0.37116 0.43278 0.45931 Eigenvalues --- 0.47453 0.48200 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A12 A18 1 -0.62283 0.59533 0.11293 0.11293 -0.10762 A6 D19 D41 D36 D4 1 -0.10762 0.09896 0.09896 0.09117 0.09117 RFO step: Lambda0=3.288848089D-06 Lambda=-1.63814744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.02199908 RMS(Int)= 0.00153964 Iteration 2 RMS(Cart)= 0.00114479 RMS(Int)= 0.00118149 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00118149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 0.00006 0.00000 0.00296 0.00296 2.05799 R2 2.05811 -0.00014 0.00000 0.00143 0.00143 2.05955 R3 2.65125 -0.00047 0.00000 0.00551 0.00554 2.65678 R4 3.82526 0.00024 0.00000 -0.19447 -0.19446 3.63080 R5 2.06044 0.00003 0.00000 0.00223 0.00223 2.06267 R6 2.65205 -0.00027 0.00000 0.00406 0.00403 2.65608 R7 2.05810 -0.00012 0.00000 0.00153 0.00153 2.05963 R8 2.05504 0.00008 0.00000 0.00302 0.00302 2.05806 R9 3.81828 0.00004 0.00000 -0.16047 -0.16048 3.65780 R10 2.05503 0.00006 0.00000 0.00296 0.00296 2.05799 R11 2.05811 -0.00014 0.00000 0.00143 0.00143 2.05955 R12 2.65125 -0.00047 0.00000 0.00551 0.00554 2.65679 R13 2.06044 0.00003 0.00000 0.00223 0.00223 2.06267 R14 2.65205 -0.00027 0.00000 0.00406 0.00403 2.65608 R15 2.05810 -0.00012 0.00000 0.00153 0.00153 2.05963 R16 2.05504 0.00008 0.00000 0.00302 0.00302 2.05806 A1 1.97874 -0.00008 0.00000 -0.02463 -0.02674 1.95200 A2 2.07038 -0.00007 0.00000 -0.01766 -0.02059 2.04978 A3 1.68223 0.00009 0.00000 0.03314 0.03337 1.71560 A4 2.07815 -0.00045 0.00000 -0.02435 -0.02651 2.05164 A5 1.76509 0.00059 0.00000 0.03249 0.03254 1.79763 A6 1.78746 0.00037 0.00000 0.04863 0.04925 1.83671 A7 2.05682 0.00011 0.00000 -0.00913 -0.01091 2.04591 A8 2.10620 -0.00043 0.00000 -0.02282 -0.02625 2.07996 A9 2.05672 0.00010 0.00000 -0.00885 -0.01067 2.04605 A10 2.07780 -0.00046 0.00000 -0.02353 -0.02550 2.05230 A11 2.06988 -0.00010 0.00000 -0.01685 -0.01953 2.05034 A12 1.78859 0.00038 0.00000 0.04298 0.04353 1.83212 A13 1.97851 -0.00010 0.00000 -0.02459 -0.02667 1.95184 A14 1.76482 0.00060 0.00000 0.03584 0.03583 1.80065 A15 1.68321 0.00017 0.00000 0.03240 0.03267 1.71589 A16 1.68223 0.00009 0.00000 0.03314 0.03337 1.71560 A17 1.76509 0.00059 0.00000 0.03249 0.03254 1.79763 A18 1.78746 0.00037 0.00000 0.04863 0.04925 1.83671 A19 1.97874 -0.00008 0.00000 -0.02464 -0.02674 1.95200 A20 2.07038 -0.00007 0.00000 -0.01766 -0.02059 2.04978 A21 2.07815 -0.00045 0.00000 -0.02436 -0.02651 2.05164 A22 2.05682 0.00011 0.00000 -0.00913 -0.01091 2.04591 A23 2.10620 -0.00043 0.00000 -0.02282 -0.02624 2.07996 A24 2.05672 0.00010 0.00000 -0.00885 -0.01067 2.04605 A25 1.78860 0.00038 0.00000 0.04298 0.04353 1.83212 A26 1.76482 0.00060 0.00000 0.03584 0.03583 1.80065 A27 1.68321 0.00017 0.00000 0.03240 0.03267 1.71589 A28 2.07780 -0.00046 0.00000 -0.02353 -0.02550 2.05230 A29 2.06988 -0.00010 0.00000 -0.01685 -0.01953 2.05034 A30 1.97851 -0.00010 0.00000 -0.02459 -0.02667 1.95184 D1 -2.87368 0.00026 0.00000 0.02138 0.02074 -2.85294 D2 0.65100 0.00087 0.00000 0.14119 0.13995 0.79094 D3 -0.34064 -0.00082 0.00000 -0.10387 -0.10283 -0.44347 D4 -3.09915 -0.00021 0.00000 0.01595 0.01638 -3.08278 D5 1.58619 -0.00005 0.00000 -0.04196 -0.04189 1.54429 D6 -1.17233 0.00056 0.00000 0.07785 0.07732 -1.09501 D7 2.99917 0.00005 0.00000 -0.02178 -0.02251 2.97667 D8 0.98514 -0.00001 0.00000 -0.01214 -0.01218 0.97296 D9 -1.16845 0.00010 0.00000 -0.01683 -0.01756 -1.18601 D10 0.98514 -0.00001 0.00000 -0.01215 -0.01218 0.97296 D11 -1.02890 -0.00008 0.00000 -0.00251 -0.00184 -1.03075 D12 3.10070 0.00004 0.00000 -0.00720 -0.00723 3.09347 D13 -1.16845 0.00010 0.00000 -0.01683 -0.01756 -1.18601 D14 3.10070 0.00004 0.00000 -0.00720 -0.00723 3.09347 D15 0.94711 0.00016 0.00000 -0.01189 -0.01262 0.93450 D16 3.10040 0.00027 0.00000 -0.02028 -0.02064 3.07976 D17 -0.65172 -0.00092 0.00000 -0.14207 -0.14086 -0.79257 D18 1.17330 -0.00052 0.00000 -0.08283 -0.08223 1.09107 D19 0.34187 0.00088 0.00000 0.09959 0.09863 0.44050 D20 2.87294 -0.00031 0.00000 -0.02220 -0.02159 2.85135 D21 -1.58523 0.00009 0.00000 0.03703 0.03704 -1.54819 D22 -0.94778 -0.00014 0.00000 0.01630 0.01719 -0.93058 D23 -3.10130 -0.00003 0.00000 0.01149 0.01166 -3.08964 D24 1.16788 -0.00010 0.00000 0.02051 0.02123 1.18910 D25 -3.10130 -0.00003 0.00000 0.01149 0.01166 -3.08964 D26 1.02836 0.00009 0.00000 0.00668 0.00613 1.03448 D27 -0.98565 0.00002 0.00000 0.01570 0.01569 -0.96996 D28 1.16788 -0.00010 0.00000 0.02051 0.02123 1.18910 D29 -0.98565 0.00002 0.00000 0.01570 0.01569 -0.96996 D30 -2.99966 -0.00005 0.00000 0.02472 0.02526 -2.97439 D31 1.58618 -0.00005 0.00000 -0.04195 -0.04188 1.54430 D32 -1.17233 0.00056 0.00000 0.07786 0.07732 -1.09501 D33 -2.87368 0.00026 0.00000 0.02139 0.02075 -2.85293 D34 0.65100 0.00087 0.00000 0.14120 0.13995 0.79095 D35 -0.34065 -0.00082 0.00000 -0.10386 -0.10282 -0.44347 D36 -3.09915 -0.00021 0.00000 0.01595 0.01638 -3.08277 D37 1.17330 -0.00052 0.00000 -0.08284 -0.08224 1.09107 D38 3.10040 0.00027 0.00000 -0.02028 -0.02064 3.07976 D39 -0.65171 -0.00092 0.00000 -0.14207 -0.14087 -0.79258 D40 -1.58523 0.00009 0.00000 0.03703 0.03703 -1.54820 D41 0.34187 0.00088 0.00000 0.09958 0.09863 0.44050 D42 2.87294 -0.00031 0.00000 -0.02221 -0.02160 2.85134 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.093050 0.001800 NO RMS Displacement 0.022300 0.001200 NO Predicted change in Energy=-8.421225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930545 1.211831 0.238684 2 1 0 0.815927 1.300596 1.318032 3 1 0 1.298006 2.135839 -0.207394 4 6 0 1.440234 0.000737 -0.261368 5 1 0 1.813196 0.001636 -1.287187 6 6 0 0.937785 -1.212730 0.239206 7 1 0 1.308102 -2.135151 -0.207906 8 1 0 0.824938 -1.302714 1.318678 9 6 0 -0.930543 1.211831 -0.238684 10 1 0 -0.815926 1.300598 -1.318032 11 1 0 -1.298004 2.135839 0.207395 12 6 0 -1.440233 0.000737 0.261367 13 1 0 -1.813199 0.001635 1.287185 14 6 0 -0.937784 -1.212730 -0.239207 15 1 0 -1.308101 -2.135150 0.207907 16 1 0 -0.824938 -1.302716 -1.318678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089040 0.000000 3 H 1.089865 1.804704 0.000000 4 C 1.405910 2.138667 2.140515 0.000000 5 H 2.138207 3.077176 2.446671 1.091516 0.000000 6 C 2.424572 2.737795 3.397371 1.405536 2.137968 7 H 3.397687 3.791448 4.271002 2.140639 2.446594 8 H 2.738700 2.603325 3.791614 2.138719 3.077095 9 C 1.921335 2.341239 2.412717 2.662301 3.176797 10 H 2.341241 3.100287 2.529794 2.810060 2.932668 11 H 2.412717 2.529793 2.628939 3.503762 4.058099 12 C 2.662302 2.810059 3.503762 2.927514 3.603168 13 H 3.176800 2.932670 4.058102 3.603171 4.447261 14 C 3.097988 3.437630 4.026498 2.669824 3.184468 15 H 4.026756 4.189060 5.020520 3.512204 4.067389 16 H 3.439483 4.052396 4.191123 2.819202 2.943141 6 7 8 9 10 6 C 0.000000 7 H 1.089910 0.000000 8 H 1.089078 1.804676 0.000000 9 C 3.097987 4.026756 3.439481 0.000000 10 H 3.437632 4.189063 4.052396 1.089040 0.000000 11 H 4.026497 5.020520 4.191120 1.089865 1.804704 12 C 2.669824 3.512204 2.819201 1.405910 2.138667 13 H 3.184471 4.067391 2.943143 2.138208 3.077176 14 C 1.935623 2.428135 2.354207 2.424572 2.737797 15 H 2.428135 2.649041 2.544920 3.397687 3.791450 16 H 2.354208 2.544921 3.110907 2.738702 2.603330 11 12 13 14 15 11 H 0.000000 12 C 2.140515 0.000000 13 H 2.446671 1.091516 0.000000 14 C 3.397371 1.405536 2.137968 0.000000 15 H 4.271001 2.140638 2.446593 1.089910 0.000000 16 H 3.791616 2.138719 3.077095 1.089078 1.804676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927656 1.211861 0.249690 2 1 0 0.800262 1.300626 1.327604 3 1 0 1.300379 2.135868 -0.192005 4 6 0 1.443228 0.000765 -0.244290 5 1 0 1.828315 0.001662 -1.265620 6 6 0 0.934881 -1.212700 0.250298 7 1 0 1.310465 -2.135122 -0.192397 8 1 0 0.809256 -1.302683 1.328357 9 6 0 -0.927647 1.211868 -0.249689 10 1 0 -0.800254 1.300634 -1.327604 11 1 0 -1.300363 2.135877 0.192006 12 6 0 -1.443228 0.000775 0.244289 13 1 0 -1.828319 0.001675 1.265618 14 6 0 -0.934889 -1.212694 -0.250297 15 1 0 -1.310479 -2.135112 0.192399 16 1 0 -0.809266 -1.302680 -1.328357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671235 4.1169201 2.4820516 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6320620490 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.005614 0.000003 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556467565 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0099 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 0.000378245 0.005413855 0.004130109 2 1 0.000017378 0.000050738 0.000389212 3 1 -0.000316247 0.000776295 -0.000092273 4 6 -0.003438897 -0.001172424 -0.006222327 5 1 0.000946000 0.000001521 0.000607621 6 6 0.002052809 -0.004338667 0.003705247 7 1 -0.000652253 -0.000743840 -0.000281158 8 1 -0.000662835 0.000012488 0.000214085 9 6 -0.000378452 0.005413854 -0.004130151 10 1 -0.000017229 0.000050650 -0.000389168 11 1 0.000316182 0.000776282 0.000092308 12 6 0.003438910 -0.001172406 0.006222209 13 1 -0.000945822 0.000001559 -0.000607579 14 6 -0.002053021 -0.004338581 -0.003705096 15 1 0.000652266 -0.000743832 0.000281069 16 1 0.000662964 0.000012507 -0.000214108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222327 RMS 0.002405438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006088918 RMS 0.001373407 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 --- -0.02407 0.00791 0.00820 0.01693 0.02343 Eigenvalues --- 0.02488 0.03510 0.04180 0.05680 0.05695 Eigenvalues --- 0.06281 0.06381 0.06812 0.07017 0.07485 Eigenvalues --- 0.07590 0.08200 0.08213 0.08249 0.09118 Eigenvalues --- 0.09554 0.09621 0.11995 0.13981 0.14335 Eigenvalues --- 0.15301 0.17182 0.22126 0.36479 0.36482 Eigenvalues --- 0.36486 0.36491 0.36498 0.36615 0.36692 Eigenvalues --- 0.36699 0.36703 0.37089 0.43399 0.45883 Eigenvalues --- 0.47453 0.48113 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 A12 1 0.61309 -0.61282 -0.11063 -0.11063 0.11019 A25 D19 D41 D38 D16 1 0.11019 0.08637 0.08637 0.08588 0.08588 RFO step: Lambda0=7.652524136D-06 Lambda=-1.04216524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01125483 RMS(Int)= 0.00033267 Iteration 2 RMS(Cart)= 0.00026292 RMS(Int)= 0.00027229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 0.00040 0.00000 -0.00076 -0.00076 2.05723 R2 2.05955 0.00059 0.00000 0.00000 0.00000 2.05955 R3 2.65678 0.00609 0.00000 0.00359 0.00360 2.66039 R4 3.63080 -0.00046 0.00000 0.08411 0.08411 3.71491 R5 2.06267 -0.00026 0.00000 -0.00144 -0.00144 2.06123 R6 2.65608 0.00476 0.00000 0.00419 0.00417 2.66025 R7 2.05963 0.00052 0.00000 -0.00010 -0.00010 2.05953 R8 2.05806 0.00029 0.00000 -0.00086 -0.00086 2.05720 R9 3.65780 -0.00054 0.00000 0.05934 0.05933 3.71713 R10 2.05799 0.00040 0.00000 -0.00076 -0.00076 2.05723 R11 2.05955 0.00059 0.00000 0.00000 0.00000 2.05955 R12 2.65679 0.00609 0.00000 0.00359 0.00360 2.66039 R13 2.06267 -0.00026 0.00000 -0.00144 -0.00144 2.06123 R14 2.65608 0.00476 0.00000 0.00419 0.00417 2.66025 R15 2.05963 0.00052 0.00000 -0.00010 -0.00010 2.05953 R16 2.05806 0.00029 0.00000 -0.00086 -0.00086 2.05720 A1 1.95200 -0.00026 0.00000 0.01089 0.01055 1.96255 A2 2.04978 -0.00022 0.00000 0.01013 0.00952 2.05931 A3 1.71560 0.00101 0.00000 -0.01015 -0.01009 1.70551 A4 2.05164 0.00100 0.00000 0.01358 0.01314 2.06478 A5 1.79763 -0.00040 0.00000 -0.01208 -0.01209 1.78554 A6 1.83671 -0.00133 0.00000 -0.02701 -0.02678 1.80993 A7 2.04591 -0.00040 0.00000 0.00603 0.00555 2.05146 A8 2.07996 0.00160 0.00000 0.01628 0.01532 2.09528 A9 2.04605 -0.00040 0.00000 0.00589 0.00540 2.05145 A10 2.05230 0.00100 0.00000 0.01294 0.01255 2.06485 A11 2.05034 -0.00001 0.00000 0.00985 0.00929 2.05963 A12 1.83212 -0.00106 0.00000 -0.02252 -0.02233 1.80979 A13 1.95184 -0.00010 0.00000 0.01114 0.01078 1.96262 A14 1.80065 -0.00064 0.00000 -0.01515 -0.01517 1.78548 A15 1.71589 0.00041 0.00000 -0.01100 -0.01091 1.70498 A16 1.71560 0.00101 0.00000 -0.01015 -0.01009 1.70551 A17 1.79763 -0.00040 0.00000 -0.01208 -0.01209 1.78554 A18 1.83671 -0.00133 0.00000 -0.02701 -0.02678 1.80993 A19 1.95200 -0.00026 0.00000 0.01089 0.01055 1.96255 A20 2.04978 -0.00022 0.00000 0.01013 0.00952 2.05931 A21 2.05164 0.00100 0.00000 0.01358 0.01314 2.06478 A22 2.04591 -0.00040 0.00000 0.00603 0.00555 2.05146 A23 2.07996 0.00160 0.00000 0.01628 0.01532 2.09528 A24 2.04605 -0.00040 0.00000 0.00589 0.00540 2.05145 A25 1.83212 -0.00106 0.00000 -0.02252 -0.02233 1.80979 A26 1.80065 -0.00064 0.00000 -0.01515 -0.01517 1.78548 A27 1.71589 0.00041 0.00000 -0.01100 -0.01091 1.70498 A28 2.05230 0.00100 0.00000 0.01295 0.01255 2.06485 A29 2.05034 -0.00001 0.00000 0.00985 0.00929 2.05963 A30 1.95184 -0.00010 0.00000 0.01114 0.01078 1.96262 D1 -2.85294 0.00027 0.00000 -0.00401 -0.00410 -2.85703 D2 0.79094 -0.00129 0.00000 -0.06461 -0.06486 0.72608 D3 -0.44347 0.00088 0.00000 0.04741 0.04760 -0.39587 D4 -3.08278 -0.00068 0.00000 -0.01320 -0.01316 -3.09594 D5 1.54429 -0.00002 0.00000 0.02087 0.02088 1.56518 D6 -1.09501 -0.00157 0.00000 -0.03974 -0.03988 -1.13489 D7 2.97667 -0.00007 0.00000 0.01068 0.01050 2.98717 D8 0.97296 -0.00001 0.00000 0.00563 0.00564 0.97860 D9 -1.18601 -0.00035 0.00000 0.00845 0.00825 -1.17777 D10 0.97296 -0.00001 0.00000 0.00563 0.00564 0.97860 D11 -1.03075 0.00004 0.00000 0.00058 0.00078 -1.02997 D12 3.09347 -0.00029 0.00000 0.00340 0.00339 3.09685 D13 -1.18601 -0.00035 0.00000 0.00845 0.00825 -1.17777 D14 3.09347 -0.00029 0.00000 0.00340 0.00339 3.09685 D15 0.93450 -0.00063 0.00000 0.00622 0.00599 0.94049 D16 3.07976 0.00044 0.00000 0.01528 0.01526 3.09502 D17 -0.79257 0.00162 0.00000 0.06606 0.06632 -0.72626 D18 1.09107 0.00145 0.00000 0.04289 0.04306 1.13412 D19 0.44050 -0.00112 0.00000 -0.04537 -0.04555 0.39495 D20 2.85135 0.00007 0.00000 0.00540 0.00551 2.85686 D21 -1.54819 -0.00011 0.00000 -0.01776 -0.01775 -1.56595 D22 -0.93058 0.00055 0.00000 -0.00890 -0.00862 -0.93920 D23 -3.08964 0.00021 0.00000 -0.00598 -0.00592 -3.09556 D24 1.18910 0.00035 0.00000 -0.01015 -0.00995 1.17916 D25 -3.08964 0.00021 0.00000 -0.00598 -0.00592 -3.09556 D26 1.03448 -0.00013 0.00000 -0.00306 -0.00322 1.03127 D27 -0.96996 0.00001 0.00000 -0.00723 -0.00724 -0.97720 D28 1.18910 0.00035 0.00000 -0.01015 -0.00995 1.17916 D29 -0.96996 0.00001 0.00000 -0.00723 -0.00724 -0.97720 D30 -2.97439 0.00016 0.00000 -0.01140 -0.01127 -2.98567 D31 1.54430 -0.00002 0.00000 0.02086 0.02088 1.56518 D32 -1.09501 -0.00157 0.00000 -0.03974 -0.03989 -1.13489 D33 -2.85293 0.00027 0.00000 -0.00401 -0.00410 -2.85703 D34 0.79095 -0.00129 0.00000 -0.06461 -0.06487 0.72608 D35 -0.44347 0.00088 0.00000 0.04740 0.04760 -0.39587 D36 -3.08277 -0.00068 0.00000 -0.01320 -0.01316 -3.09594 D37 1.09107 0.00145 0.00000 0.04289 0.04306 1.13412 D38 3.07976 0.00044 0.00000 0.01529 0.01526 3.09502 D39 -0.79258 0.00162 0.00000 0.06606 0.06632 -0.72626 D40 -1.54820 -0.00011 0.00000 -0.01776 -0.01775 -1.56595 D41 0.44050 -0.00112 0.00000 -0.04536 -0.04555 0.39495 D42 2.85134 0.00007 0.00000 0.00541 0.00551 2.85685 Item Value Threshold Converged? Maximum Force 0.006089 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.039499 0.001800 NO RMS Displacement 0.011182 0.001200 NO Predicted change in Energy=-5.467367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951446 1.219467 0.246758 2 1 0 0.822959 1.302680 1.324581 3 1 0 1.307921 2.146193 -0.202593 4 6 0 1.429810 0.000173 -0.269416 5 1 0 1.812654 0.000445 -1.290775 6 6 0 0.952163 -1.219500 0.246332 7 1 0 1.308448 -2.145888 -0.203836 8 1 0 0.823771 -1.303525 1.324086 9 6 0 -0.951445 1.219467 -0.246758 10 1 0 -0.822958 1.302680 -1.324581 11 1 0 -1.307920 2.146193 0.202593 12 6 0 -1.429810 0.000173 0.269415 13 1 0 -1.812654 0.000445 1.290774 14 6 0 -0.952162 -1.219500 -0.246332 15 1 0 -1.308447 -2.145887 0.203836 16 1 0 -0.823771 -1.303525 -1.324087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088640 0.000000 3 H 1.089867 1.810791 0.000000 4 C 1.407816 2.146071 2.150517 0.000000 5 H 2.142825 3.084704 2.458277 1.090754 0.000000 6 C 2.438967 2.746035 3.414086 1.407744 2.142757 7 H 3.414103 3.803206 4.292080 2.150489 2.458130 8 H 2.746348 2.606205 3.803380 2.146197 3.084757 9 C 1.965846 2.371611 2.442439 2.675364 3.196284 10 H 2.371611 3.118831 2.551670 2.808001 2.939968 11 H 2.442439 2.551669 2.647036 3.510465 4.070917 12 C 2.675364 2.808000 3.510465 2.909943 3.598300 13 H 3.196284 2.939968 4.070917 3.598301 4.450534 14 C 3.132958 3.461245 4.054353 2.676178 3.197395 15 H 4.053957 4.206136 5.043066 3.511067 4.072085 16 H 3.461854 4.064414 4.207423 2.809019 2.941459 6 7 8 9 10 6 C 0.000000 7 H 1.089855 0.000000 8 H 1.088623 1.810810 0.000000 9 C 3.132958 4.053957 3.461854 0.000000 10 H 3.461245 4.206136 4.064414 1.088640 0.000000 11 H 4.054353 5.043066 4.207423 1.089867 1.810791 12 C 2.676178 3.511068 2.809019 1.407816 2.146071 13 H 3.197396 4.072085 2.941460 2.142825 3.084704 14 C 1.967021 2.443431 2.372175 2.438968 2.746035 15 H 2.443431 2.648459 2.551645 3.414103 3.803206 16 H 2.372175 2.551645 3.118848 2.746348 2.606205 11 12 13 14 15 11 H 0.000000 12 C 2.150517 0.000000 13 H 2.458277 1.090754 0.000000 14 C 3.414086 1.407745 2.142757 0.000000 15 H 4.292080 2.150489 2.458130 1.089855 0.000000 16 H 3.803381 2.146197 3.084757 1.088623 1.810810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949567 1.219436 0.253889 2 1 0 0.812997 1.302648 1.330718 3 1 0 1.309402 2.146161 -0.192775 4 6 0 1.431791 0.000141 -0.258681 5 1 0 1.822286 0.000414 -1.277139 6 6 0 0.950289 -1.219532 0.253469 7 1 0 1.309941 -2.145919 -0.194014 8 1 0 0.813815 -1.303557 1.330229 9 6 0 -0.949568 1.219434 -0.253889 10 1 0 -0.812999 1.302647 -1.330718 11 1 0 -1.309405 2.146159 0.192775 12 6 0 -1.431791 0.000139 0.258681 13 1 0 -1.822287 0.000411 1.277139 14 6 0 -0.950287 -1.219533 -0.253468 15 1 0 -1.309938 -2.145921 0.194014 16 1 0 -0.813813 -1.303558 -1.330229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5105052 4.0737063 2.4580392 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6064867085 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002742 -0.000002 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556978387 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0102 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 -0.000190382 -0.000163986 0.000307529 2 1 0.000080802 -0.000066310 0.000014132 3 1 0.000149607 -0.000086287 -0.000044376 4 6 -0.000142586 -0.000102410 -0.000499649 5 1 0.000058275 0.000000909 0.000127094 6 6 -0.000049740 0.000252709 0.000291028 7 1 0.000142673 0.000081904 -0.000049623 8 1 0.000059352 0.000083474 0.000013510 9 6 0.000190343 -0.000164001 -0.000307529 10 1 -0.000080774 -0.000066315 -0.000014124 11 1 -0.000149611 -0.000086291 0.000044372 12 6 0.000142596 -0.000102400 0.000499642 13 1 -0.000058246 0.000000911 -0.000127089 14 6 0.000049699 0.000252712 -0.000291024 15 1 -0.000142679 0.000081905 0.000049613 16 1 -0.000059330 0.000083476 -0.000013507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499649 RMS 0.000169788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319399 RMS 0.000095815 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 --- -0.02444 0.00796 0.00834 0.01724 0.02324 Eigenvalues --- 0.02419 0.03472 0.04290 0.05821 0.05870 Eigenvalues --- 0.06269 0.06367 0.06897 0.06958 0.07381 Eigenvalues --- 0.07592 0.08069 0.08090 0.08173 0.08934 Eigenvalues --- 0.09481 0.09567 0.11792 0.14314 0.14680 Eigenvalues --- 0.15099 0.17119 0.22098 0.36479 0.36482 Eigenvalues --- 0.36486 0.36490 0.36498 0.36615 0.36692 Eigenvalues --- 0.36699 0.36703 0.37116 0.43303 0.45897 Eigenvalues --- 0.47453 0.48454 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A25 A18 1 -0.61306 0.61007 0.11046 0.11046 -0.10960 A6 D19 D41 D38 D16 1 -0.10960 0.09047 0.09047 0.08899 0.08899 RFO step: Lambda0=1.798059975D-07 Lambda=-8.46022338D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185042 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 0.00000 0.00000 -0.00004 -0.00004 2.05719 R2 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R3 2.66039 -0.00021 0.00000 -0.00111 -0.00111 2.65927 R4 3.71491 0.00004 0.00000 0.00731 0.00731 3.72222 R5 2.06123 -0.00010 0.00000 -0.00025 -0.00025 2.06098 R6 2.66025 -0.00032 0.00000 -0.00096 -0.00096 2.65929 R7 2.05953 0.00000 0.00000 -0.00002 -0.00002 2.05950 R8 2.05720 0.00000 0.00000 -0.00002 -0.00002 2.05718 R9 3.71713 0.00011 0.00000 0.00399 0.00399 3.72112 R10 2.05723 0.00000 0.00000 -0.00004 -0.00004 2.05719 R11 2.05955 -0.00001 0.00000 -0.00004 -0.00004 2.05951 R12 2.66039 -0.00021 0.00000 -0.00111 -0.00111 2.65927 R13 2.06123 -0.00010 0.00000 -0.00025 -0.00025 2.06098 R14 2.66025 -0.00032 0.00000 -0.00096 -0.00096 2.65929 R15 2.05953 0.00000 0.00000 -0.00002 -0.00002 2.05950 R16 2.05720 0.00000 0.00000 -0.00002 -0.00002 2.05718 A1 1.96255 0.00004 0.00000 0.00129 0.00129 1.96384 A2 2.05931 0.00002 0.00000 0.00024 0.00024 2.05955 A3 1.70551 0.00006 0.00000 -0.00034 -0.00034 1.70517 A4 2.06478 -0.00016 0.00000 -0.00059 -0.00059 2.06419 A5 1.78554 0.00009 0.00000 0.00052 0.00052 1.78606 A6 1.80993 0.00000 0.00000 -0.00150 -0.00150 1.80843 A7 2.05146 0.00008 0.00000 0.00155 0.00155 2.05301 A8 2.09528 -0.00015 0.00000 -0.00137 -0.00137 2.09391 A9 2.05145 0.00009 0.00000 0.00154 0.00154 2.05300 A10 2.06485 -0.00016 0.00000 -0.00071 -0.00071 2.06414 A11 2.05963 0.00003 0.00000 -0.00007 -0.00007 2.05956 A12 1.80979 0.00001 0.00000 -0.00106 -0.00106 1.80873 A13 1.96262 0.00005 0.00000 0.00118 0.00118 1.96380 A14 1.78548 0.00009 0.00000 0.00039 0.00039 1.78587 A15 1.70498 0.00004 0.00000 0.00017 0.00017 1.70515 A16 1.70551 0.00006 0.00000 -0.00034 -0.00034 1.70517 A17 1.78554 0.00009 0.00000 0.00052 0.00052 1.78606 A18 1.80993 0.00000 0.00000 -0.00150 -0.00150 1.80843 A19 1.96255 0.00004 0.00000 0.00129 0.00129 1.96384 A20 2.05931 0.00002 0.00000 0.00024 0.00024 2.05955 A21 2.06478 -0.00016 0.00000 -0.00059 -0.00059 2.06419 A22 2.05146 0.00008 0.00000 0.00155 0.00155 2.05301 A23 2.09528 -0.00015 0.00000 -0.00137 -0.00137 2.09391 A24 2.05145 0.00009 0.00000 0.00154 0.00154 2.05300 A25 1.80979 0.00001 0.00000 -0.00106 -0.00106 1.80873 A26 1.78548 0.00009 0.00000 0.00039 0.00039 1.78587 A27 1.70498 0.00004 0.00000 0.00017 0.00017 1.70515 A28 2.06485 -0.00016 0.00000 -0.00071 -0.00071 2.06414 A29 2.05963 0.00003 0.00000 -0.00007 -0.00007 2.05957 A30 1.96262 0.00005 0.00000 0.00118 0.00118 1.96380 D1 -2.85703 0.00010 0.00000 0.00043 0.00043 -2.85661 D2 0.72608 0.00001 0.00000 -0.00422 -0.00422 0.72186 D3 -0.39587 -0.00003 0.00000 0.00234 0.00234 -0.39353 D4 -3.09594 -0.00011 0.00000 -0.00231 -0.00230 -3.09824 D5 1.56518 0.00001 0.00000 0.00167 0.00167 1.56685 D6 -1.13489 -0.00007 0.00000 -0.00297 -0.00297 -1.13787 D7 2.98717 0.00007 0.00000 0.00296 0.00296 2.99013 D8 0.97860 -0.00002 0.00000 0.00158 0.00158 0.98018 D9 -1.17777 0.00011 0.00000 0.00264 0.00264 -1.17513 D10 0.97860 -0.00002 0.00000 0.00158 0.00158 0.98018 D11 -1.02997 -0.00011 0.00000 0.00019 0.00019 -1.02977 D12 3.09685 0.00002 0.00000 0.00125 0.00125 3.09810 D13 -1.17777 0.00011 0.00000 0.00264 0.00264 -1.17513 D14 3.09685 0.00002 0.00000 0.00125 0.00125 3.09810 D15 0.94049 0.00016 0.00000 0.00231 0.00231 0.94280 D16 3.09502 0.00010 0.00000 0.00310 0.00310 3.09812 D17 -0.72626 -0.00001 0.00000 0.00416 0.00416 -0.72210 D18 1.13412 0.00006 0.00000 0.00368 0.00368 1.13780 D19 0.39495 0.00002 0.00000 -0.00155 -0.00155 0.39340 D20 2.85686 -0.00009 0.00000 -0.00049 -0.00049 2.85637 D21 -1.56595 -0.00002 0.00000 -0.00097 -0.00097 -1.56692 D22 -0.93920 -0.00017 0.00000 -0.00325 -0.00325 -0.94245 D23 -3.09556 -0.00003 0.00000 -0.00218 -0.00218 -3.09774 D24 1.17916 -0.00012 0.00000 -0.00358 -0.00358 1.17558 D25 -3.09556 -0.00003 0.00000 -0.00218 -0.00218 -3.09774 D26 1.03127 0.00010 0.00000 -0.00112 -0.00112 1.03015 D27 -0.97720 0.00001 0.00000 -0.00251 -0.00251 -0.97971 D28 1.17916 -0.00012 0.00000 -0.00358 -0.00358 1.17558 D29 -0.97720 0.00001 0.00000 -0.00251 -0.00251 -0.97971 D30 -2.98567 -0.00008 0.00000 -0.00391 -0.00391 -2.98957 D31 1.56518 0.00001 0.00000 0.00167 0.00167 1.56685 D32 -1.13489 -0.00007 0.00000 -0.00297 -0.00297 -1.13787 D33 -2.85703 0.00010 0.00000 0.00043 0.00042 -2.85661 D34 0.72608 0.00001 0.00000 -0.00422 -0.00422 0.72187 D35 -0.39587 -0.00003 0.00000 0.00234 0.00234 -0.39353 D36 -3.09594 -0.00011 0.00000 -0.00231 -0.00231 -3.09824 D37 1.13412 0.00006 0.00000 0.00368 0.00368 1.13780 D38 3.09502 0.00010 0.00000 0.00310 0.00310 3.09812 D39 -0.72626 -0.00001 0.00000 0.00416 0.00416 -0.72210 D40 -1.56595 -0.00002 0.00000 -0.00097 -0.00097 -1.56692 D41 0.39495 0.00002 0.00000 -0.00155 -0.00155 0.39340 D42 2.85685 -0.00009 0.00000 -0.00049 -0.00049 2.85637 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005864 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-4.138271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953323 1.218549 0.247224 2 1 0 0.824467 1.300172 1.325104 3 1 0 1.310279 2.145202 -0.201844 4 6 0 1.429900 0.000037 -0.270841 5 1 0 1.813796 0.000100 -1.291664 6 6 0 0.953089 -1.218502 0.246967 7 1 0 1.309810 -2.145092 -0.202409 8 1 0 0.824425 -1.300422 1.324842 9 6 0 -0.953322 1.218549 -0.247224 10 1 0 -0.824467 1.300173 -1.325104 11 1 0 -1.310278 2.145202 0.201844 12 6 0 -1.429900 0.000037 0.270841 13 1 0 -1.813796 0.000100 1.291663 14 6 0 -0.953089 -1.218502 -0.246967 15 1 0 -1.309810 -2.145092 0.202408 16 1 0 -0.824425 -1.300422 -1.324843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088619 0.000000 3 H 1.089846 1.811534 0.000000 4 C 1.407227 2.145680 2.149605 0.000000 5 H 2.143177 3.084872 2.458190 1.090622 0.000000 6 C 2.437051 2.742744 3.412260 1.407235 2.143173 7 H 3.412233 3.799829 4.290294 2.149577 2.458115 8 H 2.742826 2.600595 3.799888 2.145693 3.084853 9 C 1.969714 2.374745 2.446351 2.676766 3.198815 10 H 2.374745 3.121312 2.555959 2.807845 2.941384 11 H 2.446351 2.555959 2.651468 3.511943 4.073312 12 C 2.676766 2.807845 3.511943 2.910648 3.600414 13 H 3.198815 2.941384 4.073312 3.600414 4.453426 14 C 3.133344 3.460467 4.054549 2.676573 3.198755 15 H 4.054363 4.205405 5.043303 3.511631 4.073207 16 H 3.460779 4.062530 4.205997 2.807863 2.941542 6 7 8 9 10 6 C 0.000000 7 H 1.089843 0.000000 8 H 1.088614 1.811508 0.000000 9 C 3.133344 4.054363 3.460779 0.000000 10 H 3.460467 4.205405 4.062530 1.088619 0.000000 11 H 4.054549 5.043303 4.205997 1.089846 1.811534 12 C 2.676573 3.511631 2.807863 1.407227 2.145680 13 H 3.198755 4.073207 2.941542 2.143177 3.084872 14 C 1.969133 2.445663 2.374205 2.437051 2.742744 15 H 2.445663 2.650715 2.555051 3.412233 3.799829 16 H 2.374205 2.555051 3.120823 2.742826 2.600595 11 12 13 14 15 11 H 0.000000 12 C 2.149605 0.000000 13 H 2.458190 1.090622 0.000000 14 C 3.412260 1.407235 2.143173 0.000000 15 H 4.290293 2.149577 2.458115 1.089843 0.000000 16 H 3.799888 2.145693 3.084853 1.088614 1.811508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951454 1.218529 0.254320 2 1 0 0.814571 1.300152 1.331210 3 1 0 1.311746 2.145182 -0.192076 4 6 0 1.431878 0.000017 -0.260180 5 1 0 1.823369 0.000080 -1.278114 6 6 0 0.951223 -1.218522 0.254061 7 1 0 1.311282 -2.145112 -0.192644 8 1 0 0.814531 -1.300442 1.330948 9 6 0 -0.951454 1.218529 -0.254320 10 1 0 -0.814572 1.300152 -1.331210 11 1 0 -1.311746 2.145181 0.192076 12 6 0 -1.431878 0.000017 0.260180 13 1 0 -1.823369 0.000080 1.278114 14 6 0 -0.951222 -1.218522 -0.254061 15 1 0 -1.311282 -2.145112 0.192644 16 1 0 -0.814531 -1.300443 -1.330948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151719 4.0667994 2.4578906 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5930206929 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982463 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0102 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 -0.000069420 0.000122356 0.000048197 2 1 0.000022156 -0.000020742 -0.000043138 3 1 0.000026012 0.000004695 0.000022263 4 6 -0.000007374 0.000051388 -0.000147874 5 1 -0.000014136 0.000001704 0.000056272 6 6 -0.000140992 -0.000175961 0.000065560 7 1 0.000044188 -0.000006944 0.000030824 8 1 0.000043133 0.000023506 -0.000033433 9 6 0.000069407 0.000122353 -0.000048199 10 1 -0.000022146 -0.000020744 0.000043141 11 1 -0.000026011 0.000004696 -0.000022264 12 6 0.000007373 0.000051393 0.000147867 13 1 0.000014144 0.000001703 -0.000056266 14 6 0.000140987 -0.000175970 -0.000065556 15 1 -0.000044190 -0.000006942 -0.000030828 16 1 -0.000043130 0.000023510 0.000033434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175970 RMS 0.000069414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158491 RMS 0.000037108 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02465 0.00801 0.00949 0.01678 0.02323 Eigenvalues --- 0.02355 0.03474 0.04295 0.05830 0.05880 Eigenvalues --- 0.06066 0.06274 0.06906 0.06950 0.07373 Eigenvalues --- 0.07596 0.08058 0.08080 0.08084 0.08930 Eigenvalues --- 0.09472 0.09547 0.11785 0.14331 0.14698 Eigenvalues --- 0.15279 0.17100 0.22097 0.36479 0.36480 Eigenvalues --- 0.36484 0.36486 0.36498 0.36619 0.36692 Eigenvalues --- 0.36699 0.36703 0.37152 0.43304 0.45899 Eigenvalues --- 0.47453 0.48915 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A12 1 -0.61057 0.61053 -0.11169 -0.11169 0.10763 A25 D38 D16 D41 D19 1 0.10763 0.09634 0.09634 0.09032 0.09031 RFO step: Lambda0=1.923508393D-08 Lambda=-8.68215624D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041882 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00004 0.00000 -0.00011 -0.00011 2.05709 R2 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R3 2.65927 0.00010 0.00000 0.00038 0.00038 2.65966 R4 3.72222 -0.00005 0.00000 -0.00229 -0.00229 3.71993 R5 2.06098 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R6 2.65929 0.00016 0.00000 0.00034 0.00034 2.65963 R7 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R8 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 R9 3.72112 -0.00004 0.00000 -0.00091 -0.00091 3.72021 R10 2.05719 -0.00004 0.00000 -0.00011 -0.00011 2.05709 R11 2.05951 0.00000 0.00000 0.00003 0.00003 2.05954 R12 2.65927 0.00010 0.00000 0.00038 0.00038 2.65966 R13 2.06098 -0.00006 0.00000 -0.00016 -0.00016 2.06081 R14 2.65929 0.00016 0.00000 0.00034 0.00034 2.65963 R15 2.05950 0.00001 0.00000 0.00004 0.00004 2.05954 R16 2.05718 -0.00004 0.00000 -0.00009 -0.00009 2.05709 A1 1.96384 0.00000 0.00000 -0.00021 -0.00021 1.96363 A2 2.05955 -0.00002 0.00000 -0.00046 -0.00046 2.05909 A3 1.70517 0.00002 0.00000 0.00044 0.00044 1.70561 A4 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A5 1.78606 0.00002 0.00000 0.00050 0.00050 1.78656 A6 1.80843 -0.00002 0.00000 0.00006 0.00006 1.80849 A7 2.05301 -0.00001 0.00000 0.00011 0.00011 2.05312 A8 2.09391 0.00004 0.00000 -0.00004 -0.00004 2.09386 A9 2.05300 -0.00001 0.00000 0.00011 0.00011 2.05311 A10 2.06414 0.00001 0.00000 0.00010 0.00010 2.06424 A11 2.05956 -0.00003 0.00000 -0.00046 -0.00046 2.05910 A12 1.80873 -0.00003 0.00000 -0.00030 -0.00030 1.80843 A13 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 A14 1.78587 0.00003 0.00000 0.00069 0.00069 1.78656 A15 1.70515 0.00004 0.00000 0.00047 0.00047 1.70562 A16 1.70517 0.00002 0.00000 0.00044 0.00044 1.70561 A17 1.78606 0.00002 0.00000 0.00050 0.00050 1.78656 A18 1.80843 -0.00002 0.00000 0.00006 0.00006 1.80849 A19 1.96384 0.00000 0.00000 -0.00021 -0.00021 1.96363 A20 2.05955 -0.00002 0.00000 -0.00046 -0.00046 2.05909 A21 2.06419 0.00001 0.00000 0.00003 0.00003 2.06422 A22 2.05301 -0.00001 0.00000 0.00011 0.00011 2.05312 A23 2.09391 0.00004 0.00000 -0.00004 -0.00004 2.09386 A24 2.05300 -0.00001 0.00000 0.00011 0.00011 2.05311 A25 1.80873 -0.00003 0.00000 -0.00030 -0.00030 1.80843 A26 1.78587 0.00003 0.00000 0.00069 0.00069 1.78656 A27 1.70515 0.00004 0.00000 0.00047 0.00047 1.70562 A28 2.06414 0.00001 0.00000 0.00010 0.00010 2.06424 A29 2.05957 -0.00003 0.00000 -0.00046 -0.00046 2.05910 A30 1.96380 -0.00001 0.00000 -0.00017 -0.00017 1.96363 D1 -2.85661 0.00002 0.00000 0.00060 0.00060 -2.85601 D2 0.72186 -0.00002 0.00000 0.00013 0.00013 0.72199 D3 -0.39353 -0.00001 0.00000 -0.00044 -0.00044 -0.39397 D4 -3.09824 -0.00004 0.00000 -0.00091 -0.00091 -3.09916 D5 1.56685 0.00001 0.00000 0.00023 0.00023 1.56707 D6 -1.13787 -0.00002 0.00000 -0.00024 -0.00024 -1.13811 D7 2.99013 0.00002 0.00000 0.00061 0.00061 2.99074 D8 0.98018 0.00001 0.00000 0.00057 0.00057 0.98075 D9 -1.17513 0.00000 0.00000 0.00030 0.00030 -1.17483 D10 0.98018 0.00001 0.00000 0.00057 0.00057 0.98075 D11 -1.02977 0.00000 0.00000 0.00053 0.00053 -1.02925 D12 3.09810 -0.00001 0.00000 0.00025 0.00025 3.09836 D13 -1.17513 0.00000 0.00000 0.00030 0.00030 -1.17483 D14 3.09810 -0.00001 0.00000 0.00025 0.00025 3.09836 D15 0.94280 -0.00002 0.00000 -0.00002 -0.00002 0.94278 D16 3.09812 0.00005 0.00000 0.00099 0.00099 3.09911 D17 -0.72210 0.00001 0.00000 0.00010 0.00010 -0.72200 D18 1.13780 0.00003 0.00000 0.00029 0.00029 1.13809 D19 0.39340 0.00002 0.00000 0.00052 0.00052 0.39392 D20 2.85637 -0.00002 0.00000 -0.00037 -0.00037 2.85600 D21 -1.56692 0.00000 0.00000 -0.00018 -0.00018 -1.56710 D22 -0.94245 0.00002 0.00000 -0.00034 -0.00034 -0.94279 D23 -3.09774 0.00001 0.00000 -0.00062 -0.00062 -3.09837 D24 1.17558 0.00000 0.00000 -0.00076 -0.00076 1.17482 D25 -3.09774 0.00001 0.00000 -0.00062 -0.00062 -3.09837 D26 1.03015 0.00000 0.00000 -0.00091 -0.00091 1.02924 D27 -0.97971 -0.00001 0.00000 -0.00104 -0.00104 -0.98075 D28 1.17558 0.00000 0.00000 -0.00076 -0.00076 1.17482 D29 -0.97971 -0.00001 0.00000 -0.00104 -0.00104 -0.98075 D30 -2.98957 -0.00002 0.00000 -0.00118 -0.00118 -2.99075 D31 1.56685 0.00001 0.00000 0.00023 0.00023 1.56707 D32 -1.13787 -0.00002 0.00000 -0.00024 -0.00024 -1.13811 D33 -2.85661 0.00002 0.00000 0.00060 0.00060 -2.85601 D34 0.72187 -0.00002 0.00000 0.00013 0.00013 0.72199 D35 -0.39353 -0.00001 0.00000 -0.00044 -0.00044 -0.39397 D36 -3.09824 -0.00004 0.00000 -0.00091 -0.00091 -3.09916 D37 1.13780 0.00003 0.00000 0.00029 0.00029 1.13809 D38 3.09812 0.00005 0.00000 0.00099 0.00099 3.09911 D39 -0.72210 0.00001 0.00000 0.00010 0.00010 -0.72200 D40 -1.56692 0.00000 0.00000 -0.00018 -0.00018 -1.56710 D41 0.39340 0.00002 0.00000 0.00052 0.00052 0.39392 D42 2.85637 -0.00002 0.00000 -0.00037 -0.00037 2.85600 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001459 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.244726D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4072 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.9697 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0906 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0002 ! ! R7 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9691 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4072 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0906 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.4072 -DE/DX = 0.0002 ! ! R15 R(14,15) 1.0898 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5196 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.0034 -DE/DX = 0.0 ! ! A3 A(2,1,9) 97.6992 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2696 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3339 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6156 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6289 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9719 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.628 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2667 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.0044 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6327 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5177 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3229 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.698 -DE/DX = 0.0 ! ! A16 A(1,9,10) 97.6992 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3339 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6156 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.5196 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.0034 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2696 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6289 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9719 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.628 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6327 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3229 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.698 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2667 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.0044 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5177 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.6716 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 41.3598 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -22.5477 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.5163 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 89.7737 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -65.1949 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 171.3216 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 56.1599 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -67.33 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 56.1599 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -59.0018 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 177.5083 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -67.33 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 177.5083 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 54.0184 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.5093 -DE/DX = 0.0001 ! ! D17 D(1,4,6,8) -41.3733 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 65.1911 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 22.5404 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 163.6579 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) -89.7777 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) -53.9984 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) -177.4876 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) 67.3558 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) -177.4876 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.0233 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1333 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) 67.3558 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1333 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -171.29 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 89.7737 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -65.1949 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -163.6715 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 41.3598 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -22.5476 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.5163 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) 65.1911 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.5093 -DE/DX = 0.0001 ! ! D39 D(9,12,14,16) -41.3733 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) -89.7777 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 22.5404 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 163.6579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953323 1.218549 0.247224 2 1 0 0.824467 1.300172 1.325104 3 1 0 1.310279 2.145202 -0.201844 4 6 0 1.429900 0.000037 -0.270841 5 1 0 1.813796 0.000100 -1.291664 6 6 0 0.953089 -1.218502 0.246967 7 1 0 1.309810 -2.145092 -0.202409 8 1 0 0.824425 -1.300422 1.324842 9 6 0 -0.953322 1.218549 -0.247224 10 1 0 -0.824467 1.300173 -1.325104 11 1 0 -1.310278 2.145202 0.201844 12 6 0 -1.429900 0.000037 0.270841 13 1 0 -1.813796 0.000100 1.291663 14 6 0 -0.953089 -1.218502 -0.246967 15 1 0 -1.309810 -2.145092 0.202408 16 1 0 -0.824425 -1.300422 -1.324843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088619 0.000000 3 H 1.089846 1.811534 0.000000 4 C 1.407227 2.145680 2.149605 0.000000 5 H 2.143177 3.084872 2.458190 1.090622 0.000000 6 C 2.437051 2.742744 3.412260 1.407235 2.143173 7 H 3.412233 3.799829 4.290294 2.149577 2.458115 8 H 2.742826 2.600595 3.799888 2.145693 3.084853 9 C 1.969714 2.374745 2.446351 2.676766 3.198815 10 H 2.374745 3.121312 2.555959 2.807845 2.941384 11 H 2.446351 2.555959 2.651468 3.511943 4.073312 12 C 2.676766 2.807845 3.511943 2.910648 3.600414 13 H 3.198815 2.941384 4.073312 3.600414 4.453426 14 C 3.133344 3.460467 4.054549 2.676573 3.198755 15 H 4.054363 4.205405 5.043303 3.511631 4.073207 16 H 3.460779 4.062530 4.205997 2.807863 2.941542 6 7 8 9 10 6 C 0.000000 7 H 1.089843 0.000000 8 H 1.088614 1.811508 0.000000 9 C 3.133344 4.054363 3.460779 0.000000 10 H 3.460467 4.205405 4.062530 1.088619 0.000000 11 H 4.054549 5.043303 4.205997 1.089846 1.811534 12 C 2.676573 3.511631 2.807863 1.407227 2.145680 13 H 3.198755 4.073207 2.941542 2.143177 3.084872 14 C 1.969133 2.445663 2.374205 2.437051 2.742744 15 H 2.445663 2.650715 2.555051 3.412233 3.799829 16 H 2.374205 2.555051 3.120823 2.742826 2.600595 11 12 13 14 15 11 H 0.000000 12 C 2.149605 0.000000 13 H 2.458190 1.090622 0.000000 14 C 3.412260 1.407235 2.143173 0.000000 15 H 4.290293 2.149577 2.458115 1.089843 0.000000 16 H 3.799888 2.145693 3.084853 1.088614 1.811508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951454 1.218529 0.254320 2 1 0 0.814571 1.300152 1.331210 3 1 0 1.311746 2.145182 -0.192076 4 6 0 1.431878 0.000017 -0.260180 5 1 0 1.823369 0.000080 -1.278114 6 6 0 0.951223 -1.218522 0.254061 7 1 0 1.311282 -2.145112 -0.192644 8 1 0 0.814531 -1.300442 1.330948 9 6 0 -0.951454 1.218529 -0.254320 10 1 0 -0.814572 1.300152 -1.331210 11 1 0 -1.311746 2.145181 0.192076 12 6 0 -1.431878 0.000017 0.260180 13 1 0 -1.823369 0.000080 1.278114 14 6 0 -0.951222 -1.218522 -0.254061 15 1 0 -1.311282 -2.145112 0.192644 16 1 0 -0.814531 -1.300443 -1.330948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151719 4.0667994 2.4578906 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54149 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40038 -0.37179 -0.36409 -0.35734 -0.34752 Alpha occ. eigenvalues -- -0.33450 -0.26376 -0.19373 Alpha virt. eigenvalues -- -0.01096 0.06302 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14644 0.15187 0.15430 0.18923 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30434 0.31679 Alpha virt. eigenvalues -- 0.35247 0.35302 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52397 0.57493 0.57608 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74289 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80650 0.81040 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87815 0.90590 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96059 0.97657 1.04842 1.16503 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24383 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40478 1.52919 1.56353 1.58510 1.71563 Alpha virt. eigenvalues -- 1.73419 1.74565 1.79998 1.80860 1.89180 Alpha virt. eigenvalues -- 1.95395 2.01538 2.03966 2.08456 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24263 2.24498 2.26347 2.27500 Alpha virt. eigenvalues -- 2.28632 2.29630 2.30971 2.47346 2.51682 Alpha virt. eigenvalues -- 2.58600 2.59396 2.76197 2.79189 2.81394 Alpha virt. eigenvalues -- 2.84767 4.14477 4.25336 4.26652 4.42120 Alpha virt. eigenvalues -- 4.42243 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092084 0.375361 0.359578 0.553074 -0.053276 -0.047627 2 H 0.375361 0.575532 -0.041721 -0.033089 0.005619 -0.008049 3 H 0.359578 -0.041721 0.577353 -0.028098 -0.007275 0.005479 4 C 0.553074 -0.033089 -0.028098 4.830462 0.377835 0.552948 5 H -0.053276 0.005619 -0.007275 0.377835 0.617001 -0.053283 6 C -0.047627 -0.008049 0.005479 0.552948 -0.053283 5.092106 7 H 0.005480 -0.000121 -0.000204 -0.028099 -0.007276 0.359584 8 H -0.008048 0.004804 -0.000121 -0.033078 0.005619 0.375362 9 C 0.148437 -0.023308 -0.009377 -0.039892 -0.001120 -0.021686 10 H -0.023308 0.002400 -0.002084 -0.007622 0.001521 -0.000147 11 H -0.009377 -0.002084 -0.000779 0.002160 -0.000048 0.000565 12 C -0.039892 -0.007622 0.002160 -0.055011 -0.000544 -0.039924 13 H -0.001120 0.001521 -0.000048 -0.000544 0.000027 -0.001117 14 C -0.021686 -0.000147 0.000565 -0.039924 -0.001117 0.148642 15 H 0.000565 -0.000044 -0.000002 0.002164 -0.000048 -0.009408 16 H -0.000147 0.000066 -0.000044 -0.007626 0.001521 -0.023340 7 8 9 10 11 12 1 C 0.005480 -0.008048 0.148437 -0.023308 -0.009377 -0.039892 2 H -0.000121 0.004804 -0.023308 0.002400 -0.002084 -0.007622 3 H -0.000204 -0.000121 -0.009377 -0.002084 -0.000779 0.002160 4 C -0.028099 -0.033078 -0.039892 -0.007622 0.002160 -0.055011 5 H -0.007276 0.005619 -0.001120 0.001521 -0.000048 -0.000544 6 C 0.359584 0.375362 -0.021686 -0.000147 0.000565 -0.039924 7 H 0.577372 -0.041714 0.000565 -0.000044 -0.000002 0.002164 8 H -0.041714 0.575540 -0.000147 0.000066 -0.000044 -0.007626 9 C 0.000565 -0.000147 5.092084 0.375361 0.359578 0.553074 10 H -0.000044 0.000066 0.375361 0.575532 -0.041721 -0.033089 11 H -0.000002 -0.000044 0.359578 -0.041721 0.577353 -0.028098 12 C 0.002164 -0.007626 0.553074 -0.033089 -0.028098 4.830462 13 H -0.000048 0.001521 -0.053276 0.005619 -0.007275 0.377835 14 C -0.009408 -0.023340 -0.047627 -0.008049 0.005479 0.552948 15 H -0.000779 -0.002091 0.005480 -0.000121 -0.000204 -0.028099 16 H -0.002091 0.002405 -0.008048 0.004804 -0.000121 -0.033078 13 14 15 16 1 C -0.001120 -0.021686 0.000565 -0.000147 2 H 0.001521 -0.000147 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000544 -0.039924 0.002164 -0.007626 5 H 0.000027 -0.001117 -0.000048 0.001521 6 C -0.001117 0.148642 -0.009408 -0.023340 7 H -0.000048 -0.009408 -0.000779 -0.002091 8 H 0.001521 -0.023340 -0.002091 0.002405 9 C -0.053276 -0.047627 0.005480 -0.008048 10 H 0.005619 -0.008049 -0.000121 0.004804 11 H -0.007275 0.005479 -0.000204 -0.000121 12 C 0.377835 0.552948 -0.028099 -0.033078 13 H 0.617001 -0.053283 -0.007276 0.005619 14 C -0.053283 5.092106 0.359584 0.375362 15 H -0.007276 0.359584 0.577372 -0.041714 16 H 0.005619 0.375362 -0.041714 0.575540 Mulliken charges: 1 1 C -0.330097 2 H 0.150883 3 H 0.144616 4 C -0.045660 5 H 0.114845 6 C -0.330103 7 H 0.144622 8 H 0.150894 9 C -0.330097 10 H 0.150883 11 H 0.144616 12 C -0.045660 13 H 0.114845 14 C -0.330103 15 H 0.144622 16 H 0.150894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034597 4 C 0.069185 6 C -0.034588 9 C -0.034597 12 C 0.069185 14 C -0.034588 Electronic spatial extent (au): = 571.2755 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= -42.3993 YY= -35.5126 ZZ= -36.3811 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7166 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0010 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3668 YYYY= -319.7982 ZZZZ= -91.2927 XXXY= 0.0000 XXXZ= -10.2212 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4187 ZZZY= 0.0000 XXYY= -111.4848 XXZZ= -73.1664 YYZZ= -70.6108 XXYZ= 0.0000 YYXZ= -3.3266 ZZXY= 0.0000 N-N= 2.305930206929D+02 E-N=-1.003321555148D+03 KE= 2.321958650105D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FTS|RB3LYP|6-31G(d)|C6H10|ALN09|06-De c-2013|0||# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=con nectivity||Title Card Required||0,1|C,0.9533230495,1.218549016,0.24722 37856|H,0.8244673901,1.3001723845,1.3251040467|H,1.3102793035,2.145201 626,-0.2018436474|C,1.4299002141,0.0000371126,-0.2708409462|H,1.813796 3781,0.0001001765,-1.2916637327|C,0.9530892566,-1.2185018376,0.2469667 703|H,1.3098103549,-2.1450918306,-0.2024086768|H,0.8244248933,-1.30042 21863,1.3248424191|C,-0.9533221171,1.2185492481,-0.2472239595|H,-0.824 4665375,1.3001727218,-1.3251042263|H,-1.3102781967,2.1452018723,0.2018 435834|C,-1.4298995664,0.0000374032,0.2708406611|H,-1.8137959308,0.000 1004929,1.2916633657|C,-0.953088848,-1.2185016231,-0.2469670872|H,-1.3 098101217,-2.1450915431,0.2024083822|H,-0.824424522,-1.300422033,-1.32 48427381||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569825|RMSD=8.85 5e-009|RMSF=6.941e-005|Dipole=0.,-0.0001061,0.|Quadrupole=-3.2164605,1 .9219548,1.2945058,0.0000005,-1.2107082,0.0000002|PG=C01 [X(C6H10)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 14:04:12 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9533230495,1.218549016,0.2472237856 H,0,0.8244673901,1.3001723845,1.3251040467 H,0,1.3102793035,2.145201626,-0.2018436474 C,0,1.4299002141,0.0000371126,-0.2708409462 H,0,1.8137963781,0.0001001765,-1.2916637327 C,0,0.9530892566,-1.2185018376,0.2469667703 H,0,1.3098103549,-2.1450918306,-0.2024086768 H,0,0.8244248933,-1.3004221863,1.3248424191 C,0,-0.9533221171,1.2185492481,-0.2472239595 H,0,-0.8244665375,1.3001727218,-1.3251042263 H,0,-1.3102781967,2.1452018723,0.2018435834 C,0,-1.4298995664,0.0000374032,0.2708406611 H,0,-1.8137959308,0.0001004929,1.2916633657 C,0,-0.953088848,-1.2185016231,-0.2469670872 H,0,-1.3098101217,-2.1450915431,0.2024083822 H,0,-0.824424522,-1.300422033,-1.3248427381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9697 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9691 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4072 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5196 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.0034 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 97.6992 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2696 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 102.3339 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6156 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6289 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9719 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.628 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2667 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.0044 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6327 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5177 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3229 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.698 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 97.6992 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 102.3339 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6156 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.5196 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.0034 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.2696 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6289 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9719 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.628 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6327 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3229 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.698 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2667 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.0044 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5177 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.6716 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 41.3598 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -22.5477 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.5163 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) 89.7737 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) -65.1949 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 171.3216 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 56.1599 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -67.33 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 56.1599 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -59.0018 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 177.5083 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -67.33 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 177.5083 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 54.0184 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.5093 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -41.3733 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 65.1911 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 22.5404 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 163.6579 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) -89.7777 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) -53.9984 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) -177.4876 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) 67.3558 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) -177.4876 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.0233 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.1333 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) 67.3558 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.1333 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -171.29 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) 89.7737 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) -65.1949 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -163.6715 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 41.3598 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -22.5476 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.5163 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) 65.1911 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.5093 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -41.3733 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) -89.7777 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 22.5404 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 163.6579 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953323 1.218549 0.247224 2 1 0 0.824467 1.300172 1.325104 3 1 0 1.310279 2.145202 -0.201844 4 6 0 1.429900 0.000037 -0.270841 5 1 0 1.813796 0.000100 -1.291664 6 6 0 0.953089 -1.218502 0.246967 7 1 0 1.309810 -2.145092 -0.202409 8 1 0 0.824425 -1.300422 1.324842 9 6 0 -0.953322 1.218549 -0.247224 10 1 0 -0.824467 1.300173 -1.325104 11 1 0 -1.310278 2.145202 0.201844 12 6 0 -1.429900 0.000037 0.270841 13 1 0 -1.813796 0.000100 1.291663 14 6 0 -0.953089 -1.218502 -0.246967 15 1 0 -1.309810 -2.145092 0.202408 16 1 0 -0.824425 -1.300422 -1.324843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088619 0.000000 3 H 1.089846 1.811534 0.000000 4 C 1.407227 2.145680 2.149605 0.000000 5 H 2.143177 3.084872 2.458190 1.090622 0.000000 6 C 2.437051 2.742744 3.412260 1.407235 2.143173 7 H 3.412233 3.799829 4.290294 2.149577 2.458115 8 H 2.742826 2.600595 3.799888 2.145693 3.084853 9 C 1.969714 2.374745 2.446351 2.676766 3.198815 10 H 2.374745 3.121312 2.555959 2.807845 2.941384 11 H 2.446351 2.555959 2.651468 3.511943 4.073312 12 C 2.676766 2.807845 3.511943 2.910648 3.600414 13 H 3.198815 2.941384 4.073312 3.600414 4.453426 14 C 3.133344 3.460467 4.054549 2.676573 3.198755 15 H 4.054363 4.205405 5.043303 3.511631 4.073207 16 H 3.460779 4.062530 4.205997 2.807863 2.941542 6 7 8 9 10 6 C 0.000000 7 H 1.089843 0.000000 8 H 1.088614 1.811508 0.000000 9 C 3.133344 4.054363 3.460779 0.000000 10 H 3.460467 4.205405 4.062530 1.088619 0.000000 11 H 4.054549 5.043303 4.205997 1.089846 1.811534 12 C 2.676573 3.511631 2.807863 1.407227 2.145680 13 H 3.198755 4.073207 2.941542 2.143177 3.084872 14 C 1.969133 2.445663 2.374205 2.437051 2.742744 15 H 2.445663 2.650715 2.555051 3.412233 3.799829 16 H 2.374205 2.555051 3.120823 2.742826 2.600595 11 12 13 14 15 11 H 0.000000 12 C 2.149605 0.000000 13 H 2.458190 1.090622 0.000000 14 C 3.412260 1.407235 2.143173 0.000000 15 H 4.290293 2.149577 2.458115 1.089843 0.000000 16 H 3.799888 2.145693 3.084853 1.088614 1.811508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951454 1.218529 0.254320 2 1 0 0.814571 1.300152 1.331210 3 1 0 1.311746 2.145182 -0.192076 4 6 0 1.431878 0.000017 -0.260180 5 1 0 1.823369 0.000080 -1.278114 6 6 0 0.951223 -1.218522 0.254061 7 1 0 1.311282 -2.145112 -0.192644 8 1 0 0.814531 -1.300442 1.330948 9 6 0 -0.951454 1.218529 -0.254320 10 1 0 -0.814572 1.300152 -1.331210 11 1 0 -1.311746 2.145181 0.192076 12 6 0 -1.431878 0.000017 0.260180 13 1 0 -1.823369 0.000080 1.278114 14 6 0 -0.951222 -1.218522 -0.254061 15 1 0 -1.311282 -2.145112 0.192644 16 1 0 -0.814531 -1.300443 -1.330948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151719 4.0667994 2.4578906 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5930206929 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\B3LYP opt\CHAIR_TS_optd_b3lyp2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.556982463 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D+02 8.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.02D+01 8.89D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-04 2.59D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-07 7.18D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.96D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18654 -10.18654 -10.18652 -10.18652 -10.16939 Alpha occ. eigenvalues -- -10.16939 -0.80649 -0.74827 -0.69930 -0.62965 Alpha occ. eigenvalues -- -0.55615 -0.54149 -0.46973 -0.44902 -0.43222 Alpha occ. eigenvalues -- -0.40038 -0.37179 -0.36409 -0.35734 -0.34752 Alpha occ. eigenvalues -- -0.33450 -0.26376 -0.19373 Alpha virt. eigenvalues -- -0.01096 0.06302 0.10940 0.11172 0.13031 Alpha virt. eigenvalues -- 0.14644 0.15187 0.15430 0.18923 0.19151 Alpha virt. eigenvalues -- 0.19796 0.19912 0.22342 0.30434 0.31679 Alpha virt. eigenvalues -- 0.35247 0.35302 0.50257 0.51134 0.51629 Alpha virt. eigenvalues -- 0.52397 0.57493 0.57608 0.60937 0.62545 Alpha virt. eigenvalues -- 0.63436 0.64920 0.66888 0.74289 0.74752 Alpha virt. eigenvalues -- 0.79550 0.80650 0.81040 0.83916 0.85962 Alpha virt. eigenvalues -- 0.86129 0.87815 0.90590 0.93797 0.94166 Alpha virt. eigenvalues -- 0.94235 0.96059 0.97657 1.04842 1.16503 Alpha virt. eigenvalues -- 1.17987 1.22305 1.24383 1.37561 1.39614 Alpha virt. eigenvalues -- 1.40478 1.52919 1.56353 1.58510 1.71563 Alpha virt. eigenvalues -- 1.73419 1.74565 1.79998 1.80860 1.89180 Alpha virt. eigenvalues -- 1.95395 2.01538 2.03966 2.08456 2.08594 Alpha virt. eigenvalues -- 2.09168 2.24263 2.24498 2.26347 2.27500 Alpha virt. eigenvalues -- 2.28632 2.29630 2.30971 2.47346 2.51682 Alpha virt. eigenvalues -- 2.58600 2.59396 2.76197 2.79189 2.81394 Alpha virt. eigenvalues -- 2.84767 4.14477 4.25336 4.26652 4.42120 Alpha virt. eigenvalues -- 4.42243 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092084 0.375361 0.359578 0.553074 -0.053276 -0.047627 2 H 0.375361 0.575532 -0.041721 -0.033089 0.005619 -0.008049 3 H 0.359578 -0.041721 0.577353 -0.028098 -0.007275 0.005479 4 C 0.553074 -0.033089 -0.028098 4.830462 0.377835 0.552948 5 H -0.053276 0.005619 -0.007275 0.377835 0.617001 -0.053283 6 C -0.047627 -0.008049 0.005479 0.552948 -0.053283 5.092106 7 H 0.005480 -0.000121 -0.000204 -0.028099 -0.007276 0.359584 8 H -0.008048 0.004804 -0.000121 -0.033078 0.005619 0.375362 9 C 0.148436 -0.023308 -0.009377 -0.039892 -0.001120 -0.021686 10 H -0.023308 0.002400 -0.002084 -0.007622 0.001521 -0.000147 11 H -0.009377 -0.002084 -0.000779 0.002160 -0.000048 0.000565 12 C -0.039892 -0.007622 0.002160 -0.055011 -0.000544 -0.039924 13 H -0.001120 0.001521 -0.000048 -0.000544 0.000027 -0.001117 14 C -0.021686 -0.000147 0.000565 -0.039924 -0.001117 0.148642 15 H 0.000565 -0.000044 -0.000002 0.002164 -0.000048 -0.009408 16 H -0.000147 0.000066 -0.000044 -0.007626 0.001521 -0.023340 7 8 9 10 11 12 1 C 0.005480 -0.008048 0.148436 -0.023308 -0.009377 -0.039892 2 H -0.000121 0.004804 -0.023308 0.002400 -0.002084 -0.007622 3 H -0.000204 -0.000121 -0.009377 -0.002084 -0.000779 0.002160 4 C -0.028099 -0.033078 -0.039892 -0.007622 0.002160 -0.055011 5 H -0.007276 0.005619 -0.001120 0.001521 -0.000048 -0.000544 6 C 0.359584 0.375362 -0.021686 -0.000147 0.000565 -0.039924 7 H 0.577372 -0.041714 0.000565 -0.000044 -0.000002 0.002164 8 H -0.041714 0.575540 -0.000147 0.000066 -0.000044 -0.007626 9 C 0.000565 -0.000147 5.092084 0.375361 0.359578 0.553074 10 H -0.000044 0.000066 0.375361 0.575532 -0.041721 -0.033089 11 H -0.000002 -0.000044 0.359578 -0.041721 0.577353 -0.028098 12 C 0.002164 -0.007626 0.553074 -0.033089 -0.028098 4.830462 13 H -0.000048 0.001521 -0.053276 0.005619 -0.007275 0.377835 14 C -0.009408 -0.023340 -0.047627 -0.008049 0.005479 0.552948 15 H -0.000779 -0.002091 0.005480 -0.000121 -0.000204 -0.028099 16 H -0.002091 0.002405 -0.008048 0.004804 -0.000121 -0.033078 13 14 15 16 1 C -0.001120 -0.021686 0.000565 -0.000147 2 H 0.001521 -0.000147 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000544 -0.039924 0.002164 -0.007626 5 H 0.000027 -0.001117 -0.000048 0.001521 6 C -0.001117 0.148642 -0.009408 -0.023340 7 H -0.000048 -0.009408 -0.000779 -0.002091 8 H 0.001521 -0.023340 -0.002091 0.002405 9 C -0.053276 -0.047627 0.005480 -0.008048 10 H 0.005619 -0.008049 -0.000121 0.004804 11 H -0.007275 0.005479 -0.000204 -0.000121 12 C 0.377835 0.552948 -0.028099 -0.033078 13 H 0.617001 -0.053283 -0.007276 0.005619 14 C -0.053283 5.092106 0.359584 0.375362 15 H -0.007276 0.359584 0.577372 -0.041714 16 H 0.005619 0.375362 -0.041714 0.575540 Mulliken charges: 1 1 C -0.330097 2 H 0.150883 3 H 0.144616 4 C -0.045660 5 H 0.114845 6 C -0.330103 7 H 0.144622 8 H 0.150894 9 C -0.330097 10 H 0.150883 11 H 0.144616 12 C -0.045660 13 H 0.114845 14 C -0.330103 15 H 0.144622 16 H 0.150894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034597 4 C 0.069185 6 C -0.034588 9 C -0.034597 12 C 0.069185 14 C -0.034588 APT charges: 1 1 C 0.125973 2 H -0.029192 3 H -0.001833 4 C -0.199031 5 H 0.009162 6 C 0.125992 7 H -0.001877 8 H -0.029194 9 C 0.125973 10 H -0.029192 11 H -0.001833 12 C -0.199031 13 H 0.009162 14 C 0.125992 15 H -0.001877 16 H -0.029194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094948 4 C -0.189869 6 C 0.094921 9 C 0.094948 12 C -0.189869 14 C 0.094921 Electronic spatial extent (au): = 571.2755 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= -42.3993 YY= -35.5126 ZZ= -36.3811 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3016 YY= 2.5851 ZZ= 1.7166 XY= 0.0000 XZ= -1.6735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0010 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.3668 YYYY= -319.7982 ZZZZ= -91.2927 XXXY= 0.0000 XXXZ= -10.2212 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4187 ZZZY= 0.0000 XXYY= -111.4848 XXZZ= -73.1664 YYZZ= -70.6108 XXYZ= 0.0000 YYXZ= -3.3266 ZZXY= 0.0000 N-N= 2.305930206929D+02 E-N=-1.003321554651D+03 KE= 2.321958647266D+02 Exact polarizability: 72.834 0.000 75.932 -6.005 0.000 53.242 Approx polarizability: 136.365 0.000 119.689 -14.447 0.000 78.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6361 -0.0008 0.0003 0.0004 21.0439 28.1457 Low frequencies --- 39.4232 194.2285 267.3808 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.4902423 1.9413175 0.4001990 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6361 194.2285 267.3491 Red. masses -- 10.4745 2.1462 7.9606 Frc consts -- 1.9745 0.0477 0.3352 IR Inten -- 0.0784 0.8647 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 3 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 11 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.8031 387.3955 439.4017 Red. masses -- 1.9562 4.2996 1.7824 Frc consts -- 0.1628 0.3802 0.2028 IR Inten -- 3.3418 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 3 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 6 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.6850 517.8784 780.5201 Red. masses -- 1.5381 2.7556 1.3916 Frc consts -- 0.2147 0.4354 0.4995 IR Inten -- 1.2512 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.04 -0.06 -0.08 0.00 -0.03 0.02 2 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 3 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 1 0.38 0.00 0.08 0.58 0.00 0.11 -0.46 0.00 -0.17 6 6 -0.05 0.06 -0.01 -0.04 0.06 -0.08 0.00 0.03 0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.02 -0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 9 6 -0.05 0.06 -0.01 0.04 -0.06 0.08 0.00 -0.03 -0.02 10 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 1 0.38 0.00 0.08 -0.58 0.00 -0.11 0.46 0.00 0.17 14 6 -0.05 -0.06 -0.01 0.04 0.06 0.08 0.00 0.03 -0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.02 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.5220 828.4125 882.3574 Red. masses -- 1.7435 1.1721 1.1195 Frc consts -- 0.6436 0.4739 0.5135 IR Inten -- 166.8465 0.0006 30.2226 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 1 -0.11 -0.04 -0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 3 1 0.33 -0.02 0.11 -0.19 -0.12 -0.27 -0.40 0.00 -0.22 4 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 0.40 0.00 0.19 0.00 0.07 0.00 0.00 0.16 0.00 6 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 7 1 0.33 0.02 0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 -0.11 0.04 -0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 1 -0.11 0.04 -0.02 0.27 -0.21 0.07 0.10 0.12 0.01 11 1 0.33 0.02 0.11 -0.19 0.12 -0.27 0.40 0.00 0.22 12 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 1 0.40 0.00 0.19 0.00 -0.07 0.00 0.00 0.16 0.00 14 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.33 -0.02 0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 -0.11 -0.04 -0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.3035 989.1567 990.4064 Red. masses -- 1.2578 1.6786 1.1776 Frc consts -- 0.6552 0.9677 0.6806 IR Inten -- 1.0280 0.0000 19.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 2 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 3 1 0.19 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 6 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 7 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.24 -0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 11 1 -0.19 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 14 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 15 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.19 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.24 0.07 0.05 16 17 18 A A A Frequencies -- 1002.0316 1036.9356 1053.1825 Red. masses -- 1.0377 1.6500 1.2847 Frc consts -- 0.6139 1.0453 0.8396 IR Inten -- 0.0001 0.2335 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 0.00 2 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 3 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 0.00 7 1 0.27 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.00 10 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.00 15 1 0.27 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.2392 1126.4419 1127.0745 Red. masses -- 1.0482 1.2299 1.2082 Frc consts -- 0.6877 0.9195 0.9043 IR Inten -- 1.4520 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.03 0.03 0.04 2 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 3 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 6 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.04 7 1 -0.20 -0.09 0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 8 1 0.40 0.12 0.09 0.33 0.06 0.04 0.43 -0.02 0.12 9 6 0.01 -0.01 0.02 0.06 0.02 0.02 0.03 0.03 -0.04 10 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 11 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.04 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 16 1 -0.40 0.12 -0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.1636 1260.4291 1271.7784 Red. masses -- 1.3819 1.4093 1.8675 Frc consts -- 1.0959 1.3191 1.7796 IR Inten -- 0.5248 1.4848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 3 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 4 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 11 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.4716 1301.6817 1439.8608 Red. masses -- 1.2878 2.0185 1.4070 Frc consts -- 1.2773 2.0151 1.7187 IR Inten -- 0.0001 1.7082 0.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 3 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 11 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.6015 1549.6448 1550.6161 Red. masses -- 1.2261 1.2612 1.2380 Frc consts -- 1.5665 1.7844 1.7538 IR Inten -- 0.0000 7.2394 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 3 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 6 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 11 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.3883 1610.2910 3127.9606 Red. masses -- 1.6202 2.9513 1.0583 Frc consts -- 2.3123 4.5090 6.1010 IR Inten -- 0.0017 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 2 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 3 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 7 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 11 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.9617 3132.1448 3132.5658 Red. masses -- 1.0587 1.0573 1.0606 Frc consts -- 6.1068 6.1114 6.1321 IR Inten -- 25.5370 52.4869 0.0056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 1 -0.05 0.01 0.29 -0.05 0.02 0.36 0.04 -0.01 -0.27 3 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 -0.08 0.00 0.21 0.00 0.00 0.00 0.12 0.00 -0.29 6 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 7 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.29 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 -0.05 -0.01 0.29 0.05 0.02 -0.36 -0.04 -0.01 0.27 11 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.08 0.00 0.21 0.00 0.00 0.00 -0.12 0.00 0.29 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.29 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3142.9814 3144.3258 3196.5829 Red. masses -- 1.0884 1.0856 1.1149 Frc consts -- 6.3344 6.3237 6.7119 IR Inten -- 21.8949 0.0000 11.3810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.03 -0.01 -0.19 0.03 -0.02 -0.23 -0.05 0.03 0.34 3 1 -0.01 -0.04 0.02 -0.03 -0.08 0.04 -0.12 -0.31 0.15 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.24 0.00 0.60 -0.22 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.01 0.04 0.02 -0.03 0.08 0.04 0.12 -0.31 -0.15 8 1 0.03 0.01 -0.19 0.03 0.02 -0.23 0.05 0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.03 0.01 -0.19 -0.03 -0.02 0.23 0.05 0.03 -0.34 11 1 -0.01 0.04 0.02 0.03 -0.08 -0.04 0.12 -0.31 -0.15 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.24 0.00 0.60 0.22 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.04 0.02 0.03 0.08 -0.04 -0.12 -0.31 0.15 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.23 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.8535 3200.6893 3202.8663 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7228 6.7238 6.7217 IR Inten -- 0.0000 0.0001 61.6393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 3 1 0.11 0.30 -0.14 0.11 0.30 -0.14 -0.11 -0.28 0.14 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 -0.11 0.29 0.14 8 1 0.05 0.03 -0.33 -0.05 -0.03 0.35 -0.05 -0.03 0.35 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 11 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.14 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.30 0.14 -0.11 -0.29 0.14 16 1 -0.05 0.03 0.33 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.70598 443.77434 734.26425 X 0.99990 0.00000 -0.01412 Y 0.00000 1.00000 0.00000 Z 0.01412 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19518 0.11796 Rotational constants (GHZ): 4.51517 4.06680 2.45789 1 imaginary frequencies ignored. Zero-point vibrational energy 372948.9 (Joules/Mol) 89.13692 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.45 384.66 540.70 557.38 632.20 (Kelvin) 700.23 745.11 1122.99 1138.82 1191.90 1269.51 1352.89 1423.17 1424.97 1441.70 1491.92 1515.29 1518.25 1620.70 1621.61 1669.21 1813.47 1829.80 1866.77 1872.83 2071.64 2118.74 2229.59 2230.99 2239.29 2316.85 4500.43 4501.87 4506.45 4507.06 4522.04 4523.98 4599.16 4603.87 4605.07 4608.20 Zero-point correction= 0.142049 (Hartree/Particle) Thermal correction to Energy= 0.147971 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113161 Sum of electronic and zero-point Energies= -234.414934 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.283 75.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.368 Vibrational 91.076 17.322 9.755 Vibration 1 0.635 1.848 2.187 Vibration 2 0.672 1.733 1.613 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.384 0.828 Vibration 6 0.843 1.280 0.692 Vibration 7 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.890900D-52 -52.050171 -119.849948 Total V=0 0.193896D+14 13.287569 30.595757 Vib (Bot) 0.235943D-64 -64.627192 -148.809610 Vib (Bot) 1 0.102884D+01 0.012347 0.028429 Vib (Bot) 2 0.723854D+00 -0.140349 -0.323166 Vib (Bot) 3 0.482525D+00 -0.316480 -0.728723 Vib (Bot) 4 0.464293D+00 -0.333208 -0.767239 Vib (Bot) 5 0.393611D+00 -0.404933 -0.932392 Vib (Bot) 6 0.341669D+00 -0.466395 -1.073914 Vib (Bot) 7 0.312289D+00 -0.505444 -1.163827 Vib (V=0) 0.513508D+01 0.710547 1.636096 Vib (V=0) 1 0.164390D+01 0.215875 0.497071 Vib (V=0) 2 0.137975D+01 0.139801 0.321904 Vib (V=0) 3 0.119486D+01 0.077317 0.178029 Vib (V=0) 4 0.118233D+01 0.072737 0.167483 Vib (V=0) 5 0.113634D+01 0.055509 0.127813 Vib (V=0) 6 0.110559D+01 0.043594 0.100378 Vib (V=0) 7 0.108951D+01 0.037232 0.085730 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129189D+06 5.111224 11.769028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069397 0.000122342 0.000048198 2 1 0.000022153 -0.000020742 -0.000043140 3 1 0.000026009 0.000004694 0.000022262 4 6 -0.000007376 0.000051410 -0.000147877 5 1 -0.000014138 0.000001704 0.000056276 6 6 -0.000141007 -0.000175970 0.000065558 7 1 0.000044188 -0.000006941 0.000030826 8 1 0.000043135 0.000023505 -0.000033432 9 6 0.000069391 0.000122346 -0.000048203 10 1 -0.000022144 -0.000020744 0.000043143 11 1 -0.000026010 0.000004696 -0.000022262 12 6 0.000007366 0.000051414 0.000147870 13 1 0.000014145 0.000001703 -0.000056268 14 6 0.000141008 -0.000175986 -0.000065558 15 1 -0.000044191 -0.000006940 -0.000030828 16 1 -0.000043132 0.000023509 0.000033434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175986 RMS 0.000069417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158506 RMS 0.000037108 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00454 0.00758 0.00944 0.01138 Eigenvalues --- 0.01542 0.02424 0.02543 0.03861 0.04033 Eigenvalues --- 0.04290 0.04563 0.05223 0.05361 0.05458 Eigenvalues --- 0.05727 0.05788 0.05827 0.06034 0.07177 Eigenvalues --- 0.07364 0.07572 0.08813 0.10563 0.11490 Eigenvalues --- 0.13859 0.15117 0.15258 0.34274 0.34793 Eigenvalues --- 0.34936 0.35059 0.35142 0.35234 0.35280 Eigenvalues --- 0.35530 0.35583 0.35688 0.35889 0.41792 Eigenvalues --- 0.45121 0.47145 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 0.56446 -0.56406 -0.11320 -0.11320 0.11319 R14 D16 D38 D4 D36 1 0.11319 0.10876 0.10876 0.10864 0.10864 Angle between quadratic step and forces= 64.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054597 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R2 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R3 2.65927 0.00010 0.00000 0.00055 0.00055 2.65983 R4 3.72222 -0.00005 0.00000 -0.00400 -0.00400 3.71822 R5 2.06098 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R6 2.65929 0.00016 0.00000 0.00054 0.00054 2.65983 R7 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R8 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 R9 3.72112 -0.00004 0.00000 -0.00291 -0.00291 3.71822 R10 2.05719 -0.00004 0.00000 -0.00007 -0.00007 2.05712 R11 2.05951 0.00000 0.00000 0.00005 0.00005 2.05956 R12 2.65927 0.00010 0.00000 0.00055 0.00055 2.65983 R13 2.06098 -0.00006 0.00000 -0.00019 -0.00019 2.06078 R14 2.65929 0.00016 0.00000 0.00054 0.00054 2.65983 R15 2.05950 0.00001 0.00000 0.00006 0.00006 2.05956 R16 2.05718 -0.00004 0.00000 -0.00006 -0.00006 2.05712 A1 1.96384 0.00000 0.00000 -0.00042 -0.00042 1.96342 A2 2.05955 -0.00002 0.00000 -0.00067 -0.00067 2.05887 A3 1.70517 0.00002 0.00000 0.00089 0.00089 1.70606 A4 2.06419 0.00001 0.00000 -0.00029 -0.00029 2.06390 A5 1.78606 0.00002 0.00000 0.00096 0.00096 1.78702 A6 1.80843 -0.00002 0.00000 0.00031 0.00031 1.80874 A7 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A8 2.09391 0.00004 0.00000 -0.00035 -0.00035 2.09356 A9 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A10 2.06414 0.00001 0.00000 -0.00024 -0.00024 2.06390 A11 2.05956 -0.00003 0.00000 -0.00069 -0.00069 2.05887 A12 1.80873 -0.00003 0.00000 0.00001 0.00001 1.80874 A13 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 A14 1.78587 0.00003 0.00000 0.00115 0.00115 1.78702 A15 1.70515 0.00004 0.00000 0.00091 0.00091 1.70606 A16 1.70517 0.00002 0.00000 0.00089 0.00089 1.70606 A17 1.78606 0.00002 0.00000 0.00096 0.00096 1.78702 A18 1.80843 -0.00002 0.00000 0.00031 0.00031 1.80874 A19 1.96384 0.00000 0.00000 -0.00042 -0.00042 1.96342 A20 2.05955 -0.00002 0.00000 -0.00067 -0.00067 2.05887 A21 2.06419 0.00001 0.00000 -0.00029 -0.00029 2.06390 A22 2.05301 -0.00001 0.00000 0.00013 0.00013 2.05314 A23 2.09391 0.00004 0.00000 -0.00035 -0.00035 2.09356 A24 2.05300 -0.00001 0.00000 0.00014 0.00014 2.05314 A25 1.80873 -0.00003 0.00000 0.00001 0.00001 1.80874 A26 1.78587 0.00003 0.00000 0.00115 0.00115 1.78702 A27 1.70515 0.00004 0.00000 0.00091 0.00091 1.70606 A28 2.06414 0.00001 0.00000 -0.00024 -0.00024 2.06390 A29 2.05957 -0.00003 0.00000 -0.00069 -0.00069 2.05887 A30 1.96380 -0.00001 0.00000 -0.00038 -0.00038 1.96342 D1 -2.85661 0.00002 0.00000 0.00102 0.00102 -2.85559 D2 0.72186 -0.00002 0.00000 0.00116 0.00116 0.72303 D3 -0.39353 -0.00001 0.00000 -0.00123 -0.00123 -0.39476 D4 -3.09824 -0.00004 0.00000 -0.00108 -0.00108 -3.09933 D5 1.56685 0.00001 0.00000 0.00003 0.00003 1.56688 D6 -1.13787 -0.00002 0.00000 0.00017 0.00017 -1.13769 D7 2.99013 0.00002 0.00000 0.00067 0.00067 2.99080 D8 0.98018 0.00001 0.00000 0.00059 0.00059 0.98077 D9 -1.17513 0.00000 0.00000 0.00037 0.00037 -1.17476 D10 0.98018 0.00001 0.00000 0.00059 0.00059 0.98077 D11 -1.02977 0.00000 0.00000 0.00052 0.00052 -1.02926 D12 3.09810 -0.00001 0.00000 0.00029 0.00029 3.09840 D13 -1.17513 0.00000 0.00000 0.00037 0.00037 -1.17476 D14 3.09810 -0.00001 0.00000 0.00029 0.00029 3.09840 D15 0.94280 -0.00002 0.00000 0.00006 0.00006 0.94286 D16 3.09812 0.00005 0.00000 0.00121 0.00121 3.09933 D17 -0.72210 0.00001 0.00000 -0.00093 -0.00093 -0.72303 D18 1.13780 0.00003 0.00000 -0.00011 -0.00011 1.13769 D19 0.39340 0.00002 0.00000 0.00136 0.00135 0.39476 D20 2.85637 -0.00002 0.00000 -0.00078 -0.00078 2.85559 D21 -1.56692 0.00000 0.00000 0.00004 0.00004 -1.56688 D22 -0.94245 0.00002 0.00000 -0.00041 -0.00041 -0.94286 D23 -3.09774 0.00001 0.00000 -0.00065 -0.00065 -3.09840 D24 1.17558 0.00000 0.00000 -0.00082 -0.00082 1.17476 D25 -3.09774 0.00001 0.00000 -0.00065 -0.00065 -3.09840 D26 1.03015 0.00000 0.00000 -0.00089 -0.00089 1.02926 D27 -0.97971 -0.00001 0.00000 -0.00106 -0.00106 -0.98077 D28 1.17558 0.00000 0.00000 -0.00082 -0.00082 1.17476 D29 -0.97971 -0.00001 0.00000 -0.00106 -0.00106 -0.98077 D30 -2.98957 -0.00002 0.00000 -0.00122 -0.00122 -2.99080 D31 1.56685 0.00001 0.00000 0.00003 0.00003 1.56688 D32 -1.13787 -0.00002 0.00000 0.00017 0.00017 -1.13769 D33 -2.85661 0.00002 0.00000 0.00102 0.00102 -2.85559 D34 0.72187 -0.00002 0.00000 0.00116 0.00116 0.72303 D35 -0.39353 -0.00001 0.00000 -0.00123 -0.00123 -0.39476 D36 -3.09824 -0.00004 0.00000 -0.00108 -0.00108 -3.09933 D37 1.13780 0.00003 0.00000 -0.00011 -0.00011 1.13769 D38 3.09812 0.00005 0.00000 0.00121 0.00121 3.09933 D39 -0.72210 0.00001 0.00000 -0.00093 -0.00093 -0.72303 D40 -1.56692 0.00000 0.00000 0.00004 0.00004 -1.56688 D41 0.39340 0.00002 0.00000 0.00136 0.00136 0.39476 D42 2.85637 -0.00002 0.00000 -0.00078 -0.00078 2.85559 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-6.007070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP65|Freq|RB3LYP|6-31G(d)|C6H10|ALN09|06-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.9533230495,1.218549016,0.24722 37856|H,0.8244673901,1.3001723845,1.3251040467|H,1.3102793035,2.145201 626,-0.2018436474|C,1.4299002141,0.0000371126,-0.2708409462|H,1.813796 3781,0.0001001765,-1.2916637327|C,0.9530892566,-1.2185018376,0.2469667 703|H,1.3098103549,-2.1450918306,-0.2024086768|H,0.8244248933,-1.30042 21863,1.3248424191|C,-0.9533221171,1.2185492481,-0.2472239595|H,-0.824 4665375,1.3001727218,-1.3251042263|H,-1.3102781967,2.1452018723,0.2018 435834|C,-1.4298995664,0.0000374032,0.2708406611|H,-1.8137959308,0.000 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 14:07:03 2013.