Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1096. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transit ion states\chairTS_guess_frozencoordinate_derivative.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Chair TS Frozen Coordinate Method Derivative -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07034 -1.20795 0.25349 H 0.89488 -1.27523 1.30981 H 1.35829 -2.12903 -0.21845 C 1.44056 0.00009 -0.3047 H 1.80438 0.00025 -1.31731 C 1.07023 1.20796 0.25377 H 1.35803 2.1292 -0.21794 H 0.89473 1.27501 1.3101 C -1.07042 -1.20802 -0.25358 H -0.89539 -1.2754 -1.30995 H -1.35788 -2.12908 0.21868 C -1.44031 0. 0.30478 H -1.80353 0.0001 1.31762 C -1.07041 1.20794 -0.25382 H -1.35818 2.12909 0.21807 H -0.89531 1.27502 -1.31022 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0729 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.3813 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9993 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7707 estimate D2E/DX2 ! ! A3 A(2,1,9) 93.8872 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0319 estimate D2E/DX2 ! ! A5 A(3,1,9) 99.1802 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.6533 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1028 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.973 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1008 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0354 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.7734 estimate D2E/DX2 ! ! A12 A(4,6,14) 99.6468 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9954 estimate D2E/DX2 ! ! A14 A(7,6,14) 99.1701 estimate D2E/DX2 ! ! A15 A(8,6,14) 93.8989 estimate D2E/DX2 ! ! A16 A(1,9,10) 93.9104 estimate D2E/DX2 ! ! A17 A(1,9,11) 99.1537 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.6355 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.0027 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.7771 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0321 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.099 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9799 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0977 estimate D2E/DX2 ! ! A25 A(6,14,12) 99.629 estimate D2E/DX2 ! ! A26 A(6,14,15) 99.1656 estimate D2E/DX2 ! ! A27 A(6,14,16) 93.9204 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.0321 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.773 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0001 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6499 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -28.0252 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.3912 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7161 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -92.183 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 72.1419 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -172.7876 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.6757 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 66.1137 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.68 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 59.4319 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -177.7787 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 66.1226 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -177.7655 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.9761 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -178.7131 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 28.0237 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -72.1541 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -14.3879 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -167.6512 estimate D2E/DX2 ! ! D21 D(5,4,6,14) 92.171 estimate D2E/DX2 ! ! D22 D(4,6,14,12) 55.005 estimate D2E/DX2 ! ! D23 D(4,6,14,15) 177.796 estimate D2E/DX2 ! ! D24 D(4,6,14,16) -66.0907 estimate D2E/DX2 ! ! D25 D(7,6,14,12) 177.8062 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.4028 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7105 estimate D2E/DX2 ! ! D28 D(8,6,14,12) -66.0892 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7019 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.8151 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -92.1532 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 72.1711 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 167.6613 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -28.0144 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 14.3775 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 178.7018 estimate D2E/DX2 ! ! D37 D(9,12,14,6) -72.1833 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -178.7241 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 28.0089 estimate D2E/DX2 ! ! D40 D(13,12,14,6) 92.1412 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -14.3996 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -167.6666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070340 -1.207953 0.253495 2 1 0 0.894880 -1.275229 1.309815 3 1 0 1.358288 -2.129026 -0.218454 4 6 0 1.440556 0.000093 -0.304701 5 1 0 1.804384 0.000246 -1.317313 6 6 0 1.070233 1.207956 0.253770 7 1 0 1.358026 2.129204 -0.217944 8 1 0 0.894731 1.275012 1.310096 9 6 0 -1.070417 -1.208021 -0.253584 10 1 0 -0.895386 -1.275399 -1.309950 11 1 0 -1.357875 -2.129080 0.218678 12 6 0 -1.440309 -0.000003 0.304779 13 1 0 -1.803525 0.000104 1.317618 14 6 0 -1.070410 1.207937 -0.253824 15 1 0 -1.358176 2.129091 0.218072 16 1 0 -0.895306 1.275023 -1.310220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.074256 1.810890 0.000000 4 C 1.381310 2.128584 2.132452 0.000000 5 H 2.113292 3.058731 2.437271 1.075990 0.000000 6 C 2.415909 2.704106 3.382517 1.381291 2.113254 7 H 3.382548 3.760149 4.258230 2.132476 2.437275 8 H 2.704137 2.550241 3.760162 2.128594 3.058721 9 C 2.199993 2.512195 2.597709 2.786958 3.294831 10 H 2.512566 3.173045 2.645579 2.845001 2.985981 11 H 2.597291 2.644720 2.751114 3.555070 4.110132 12 C 2.786598 2.844188 3.555089 2.944630 3.627563 13 H 3.294065 2.984615 4.109717 3.627118 4.467647 14 C 3.267523 3.531777 4.127366 2.786831 3.294536 15 H 4.127325 4.225821 5.069644 3.555113 4.109887 16 H 3.531875 4.071012 4.225896 2.844779 2.985538 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.072904 1.810854 0.000000 9 C 3.267528 4.127430 3.531622 0.000000 10 H 3.532128 4.226306 4.071087 1.072886 0.000000 11 H 4.127076 5.069491 4.225313 1.074250 1.810903 12 C 2.786501 3.554918 2.844070 1.381267 2.128597 13 H 3.293807 4.109309 2.984298 2.113218 3.058715 14 C 2.200001 2.597561 2.512394 2.415958 2.704255 15 H 2.597486 2.750975 2.645290 3.382541 3.760263 16 H 2.512749 2.645788 3.173372 2.704192 2.550423 11 12 13 14 15 11 H 0.000000 12 C 2.132411 0.000000 13 H 2.437150 1.075997 0.000000 14 C 3.382540 1.381297 2.113232 0.000000 15 H 4.258172 2.132442 2.437196 1.074253 0.000000 16 H 3.760242 2.128601 3.058728 1.072909 1.810899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070340 1.207953 0.253495 2 1 0 -0.894880 1.275229 1.309815 3 1 0 -1.358288 2.129026 -0.218454 4 6 0 -1.440556 -0.000093 -0.304701 5 1 0 -1.804384 -0.000246 -1.317313 6 6 0 -1.070233 -1.207956 0.253770 7 1 0 -1.358026 -2.129204 -0.217944 8 1 0 -0.894731 -1.275012 1.310096 9 6 0 1.070417 1.208021 -0.253584 10 1 0 0.895386 1.275399 -1.309950 11 1 0 1.357875 2.129080 0.218678 12 6 0 1.440309 0.000003 0.304779 13 1 0 1.803525 -0.000104 1.317618 14 6 0 1.070410 -1.207937 -0.253824 15 1 0 1.358176 -2.129091 0.218072 16 1 0 0.895306 -1.275023 -1.310220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619197 3.6637999 2.3300465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7219908975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185422 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65313 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50424 -0.49621 Alpha occ. eigenvalues -- -0.47969 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32725 0.32984 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53952 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06221 1.07158 Alpha virt. eigenvalues -- 1.07219 1.08351 1.11643 1.13245 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30019 1.30332 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38111 1.40393 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46201 1.51041 1.60786 1.64800 1.65628 Alpha virt. eigenvalues -- 1.75807 1.86360 1.97250 2.23373 2.26212 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304152 0.397111 0.389710 0.441300 -0.040895 -0.106021 2 H 0.397111 0.469706 -0.023622 -0.051661 0.002195 0.000589 3 H 0.389710 -0.023622 0.470968 -0.046114 -0.002140 0.003065 4 C 0.441300 -0.051661 -0.046114 5.272731 0.405896 0.441286 5 H -0.040895 0.002195 -0.002140 0.405896 0.464200 -0.040900 6 C -0.106021 0.000589 0.003065 0.441286 -0.040900 5.304132 7 H 0.003065 -0.000016 -0.000058 -0.046109 -0.002140 0.389706 8 H 0.000588 0.001812 -0.000016 -0.051657 0.002195 0.397109 9 C 0.096375 -0.011873 -0.006572 -0.036260 0.000132 -0.016859 10 H -0.011848 0.000524 -0.000246 -0.003739 0.000265 0.000322 11 H -0.006582 -0.000247 -0.000047 0.000513 -0.000007 0.000124 12 C -0.036299 -0.003751 0.000513 -0.038450 0.000025 -0.036307 13 H 0.000133 0.000266 -0.000007 0.000026 0.000003 0.000131 14 C -0.016858 0.000322 0.000124 -0.036272 0.000132 0.096412 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006581 16 H 0.000322 0.000002 -0.000005 -0.003740 0.000265 -0.011847 7 8 9 10 11 12 1 C 0.003065 0.000588 0.096375 -0.011848 -0.006582 -0.036299 2 H -0.000016 0.001812 -0.011873 0.000524 -0.000247 -0.003751 3 H -0.000058 -0.000016 -0.006572 -0.000246 -0.000047 0.000513 4 C -0.046109 -0.051657 -0.036260 -0.003739 0.000513 -0.038450 5 H -0.002140 0.002195 0.000132 0.000265 -0.000007 0.000025 6 C 0.389706 0.397109 -0.016859 0.000322 0.000124 -0.036307 7 H 0.470963 -0.023625 0.000124 -0.000005 0.000000 0.000513 8 H -0.023625 0.469708 0.000322 0.000002 -0.000005 -0.003752 9 C 0.000124 0.000322 5.304147 0.397109 0.389712 0.441301 10 H -0.000005 0.000002 0.397109 0.469650 -0.023616 -0.051650 11 H 0.000000 -0.000005 0.389712 -0.023616 0.470959 -0.046124 12 C 0.000513 -0.003752 0.441301 -0.051650 -0.046124 5.272788 13 H -0.000007 0.000266 -0.040905 0.002195 -0.002140 0.405898 14 C -0.006575 -0.011866 -0.106007 0.000588 0.003065 0.441279 15 H -0.000047 -0.000246 0.003065 -0.000016 -0.000058 -0.046118 16 H -0.000245 0.000524 0.000589 0.001811 -0.000016 -0.051655 13 14 15 16 1 C 0.000133 -0.016858 0.000124 0.000322 2 H 0.000266 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036272 0.000512 -0.003740 5 H 0.000003 0.000132 -0.000007 0.000265 6 C 0.000131 0.096412 -0.006581 -0.011847 7 H -0.000007 -0.006575 -0.000047 -0.000245 8 H 0.000266 -0.011866 -0.000246 0.000524 9 C -0.040905 -0.106007 0.003065 0.000589 10 H 0.002195 0.000588 -0.000016 0.001811 11 H -0.002140 0.003065 -0.000058 -0.000016 12 C 0.405898 0.441279 -0.046118 -0.051655 13 H 0.464216 -0.040905 -0.002140 0.002195 14 C -0.040905 5.304132 0.389708 0.397102 15 H -0.002140 0.389708 0.470960 -0.023619 16 H 0.002195 0.397102 -0.023619 0.469678 Mulliken charges: 1 1 C -0.414377 2 H 0.218648 3 H 0.214448 4 C -0.248261 5 H 0.210782 6 C -0.414362 7 H 0.214458 8 H 0.218641 9 C -0.414399 10 H 0.218656 11 H 0.214470 12 C -0.248211 13 H 0.210776 14 C -0.414379 15 H 0.214469 16 H 0.218640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018719 4 C -0.037479 6 C 0.018738 9 C 0.018727 12 C -0.037434 14 C 0.018730 Electronic spatial extent (au): = 594.6546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6216 ZZ= -36.6092 XY= -0.0007 XZ= 1.9076 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2399 YY= 3.1138 ZZ= 2.1261 XY= -0.0007 XZ= 1.9076 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= -0.0011 ZZZ= -0.0002 XYY= 0.0000 XXY= -0.0019 XXZ= -0.0051 XZZ= 0.0026 YZZ= 0.0007 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9099 YYYY= -307.7629 ZZZZ= -87.0819 XXXY= -0.0059 XXXZ= 13.5817 YYYX= -0.0033 YYYZ= 0.0010 ZZZX= 2.5979 ZZZY= -0.0001 XXYY= -116.4186 XXZZ= -78.7514 YYZZ= -68.7559 XXYZ= -0.0001 YYXZ= 4.1320 ZZXY= 0.0005 N-N= 2.277219908975D+02 E-N=-9.937169745055D+02 KE= 2.311161430974D+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 -0.010963252 -0.000001129 -0.002586147 2 1 0.000010066 0.000002697 0.000001344 3 1 -0.000006660 -0.000004342 0.000002262 4 6 -0.000031463 -0.000017235 -0.000010757 5 1 -0.000011511 -0.000002618 -0.000003370 6 6 -0.010987646 0.000040573 -0.002595987 7 1 0.000003967 -0.000003436 0.000000627 8 1 0.000002297 -0.000008410 0.000002019 9 6 0.011010359 -0.000022084 0.002606525 10 1 -0.000000305 0.000006634 -0.000014468 11 1 -0.000013769 -0.000005078 -0.000011533 12 6 -0.000016210 0.000013951 0.000008860 13 1 0.000005124 -0.000000219 -0.000001697 14 6 0.010992782 0.000003133 0.002603315 15 1 0.000000464 0.000003533 -0.000003089 16 1 0.000005757 -0.000005972 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011010359 RMS 0.003259583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011301742 RMS 0.001702690 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069143 -1.207914 0.253206 2 1 0 0.893635 -1.275209 1.309517 3 1 0 1.356812 -2.129029 -0.218831 4 6 0 1.439926 0.000061 -0.304789 5 1 0 1.803799 0.000166 -1.317385 6 6 0 1.070120 1.207995 0.253849 7 1 0 1.358234 2.129201 -0.217751 8 1 0 0.894572 1.275031 1.310169 9 6 0 -1.069220 -1.207982 -0.253295 10 1 0 -0.894141 -1.275379 -1.309652 11 1 0 -1.356399 -2.129083 0.219055 12 6 0 -1.439679 -0.000035 0.304867 13 1 0 -1.802940 0.000024 1.317690 14 6 0 -1.070298 1.207976 -0.253904 15 1 0 -1.358385 2.129088 0.217879 16 1 0 -0.895147 1.275043 -1.310293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.074256 1.810908 0.000000 4 C 1.381319 2.128552 2.132445 0.000000 5 H 2.113275 3.058691 2.437230 1.075990 0.000000 6 C 2.415909 2.704050 3.382506 1.381281 2.113271 7 H 3.382559 3.760107 4.258230 2.132483 2.437316 8 H 2.704193 2.550241 3.760204 2.128626 3.058760 9 C 2.197530 2.509920 2.595216 2.785289 3.293349 10 H 2.510291 3.171149 2.642990 2.843302 2.984285 11 H 2.594797 2.642132 2.748319 3.553463 4.108674 12 C 2.784929 2.842489 3.553482 2.943434 3.626548 13 H 3.292583 2.982919 4.108260 3.626103 4.466788 14 C 3.266633 3.530938 4.126462 2.786193 3.293969 15 H 4.126708 4.225222 5.068981 3.554782 4.109592 16 H 3.531011 4.070249 4.224963 2.844149 2.984907 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.072904 1.810836 0.000000 9 C 3.266637 4.126813 3.530758 0.000000 10 H 3.531289 4.225708 4.070325 1.072886 0.000000 11 H 4.126172 5.068828 4.224381 1.074250 1.810922 12 C 2.785862 3.554587 2.843440 1.381276 2.128564 13 H 3.293240 4.109014 2.983667 2.113202 3.058676 14 C 2.199818 2.597639 2.512276 2.415958 2.704198 15 H 2.597564 2.751325 2.645434 3.382552 3.760222 16 H 2.512630 2.645932 3.173312 2.704249 2.550423 11 12 13 14 15 11 H 0.000000 12 C 2.132404 0.000000 13 H 2.437108 1.075997 0.000000 14 C 3.382530 1.381288 2.113249 0.000000 15 H 4.258172 2.132449 2.437238 1.074253 0.000000 16 H 3.760284 2.128633 3.058767 1.072909 1.810881 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069144 1.207923 0.253206 2 1 0 -0.893635 1.275219 1.309517 3 1 0 -1.356813 2.129038 -0.218831 4 6 0 -1.439926 -0.000052 -0.304789 5 1 0 -1.803799 -0.000157 -1.317385 6 6 0 -1.070119 -1.207986 0.253849 7 1 0 -1.358233 -2.129191 -0.217751 8 1 0 -0.894571 -1.275022 1.310169 9 6 0 1.069219 1.207993 -0.253295 10 1 0 0.894140 1.275390 -1.309652 11 1 0 1.356398 2.129094 0.219055 12 6 0 1.439679 0.000045 0.304867 13 1 0 1.802940 -0.000013 1.317690 14 6 0 1.070298 -1.207965 -0.253904 15 1 0 1.358386 -2.129077 0.217879 16 1 0 0.895148 -1.275033 -1.310293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619851 3.6672289 2.3314160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7613816198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241661 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011152740 -0.000129213 -0.002523987 2 1 0.000093508 -0.000009368 0.000019849 3 1 0.000036183 -0.000005541 0.000021988 4 6 0.000101150 0.000260250 -0.000004819 5 1 -0.000014225 0.000005456 -0.000004969 6 6 -0.010787633 -0.000099562 -0.002637252 7 1 -0.000012032 -0.000003448 -0.000011802 8 1 -0.000012390 -0.000012465 -0.000004118 9 6 0.011199898 -0.000150191 0.002544254 10 1 -0.000083659 -0.000005437 -0.000032920 11 1 -0.000056688 -0.000006286 -0.000031251 12 6 -0.000148941 0.000291526 0.000002921 13 1 0.000007835 0.000007858 -0.000000100 14 6 0.010792815 -0.000137059 0.002644646 15 1 0.000016477 0.000003523 0.000009338 16 1 0.000020441 -0.000010042 0.000008222 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199898 RMS 0.003258804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208713 RMS 0.001685093 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070227 -1.207991 0.253574 2 1 0 0.894721 -1.275249 1.309888 3 1 0 1.358497 -2.129022 -0.218261 4 6 0 1.439926 0.000124 -0.304789 5 1 0 1.803799 0.000326 -1.317385 6 6 0 1.069036 1.207917 0.253481 7 1 0 1.356549 2.129207 -0.218322 8 1 0 0.893486 1.274992 1.309797 9 6 0 -1.070304 -1.208060 -0.253664 10 1 0 -0.895227 -1.275419 -1.310022 11 1 0 -1.358084 -2.129077 0.218485 12 6 0 -1.439679 0.000028 0.304867 13 1 0 -1.802940 0.000184 1.317690 14 6 0 -1.069213 1.207898 -0.253535 15 1 0 -1.356700 2.129094 0.218449 16 1 0 -0.894061 1.275004 -1.309922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.074256 1.810871 0.000000 4 C 1.381300 2.128616 2.132459 0.000000 5 H 2.113308 3.058770 2.437313 1.075990 0.000000 6 C 2.415909 2.704163 3.382528 1.381300 2.113237 7 H 3.382538 3.760190 4.258230 2.132469 2.437234 8 H 2.704080 2.550241 3.760121 2.128562 3.058681 9 C 2.199810 2.512076 2.597787 2.786320 3.294263 10 H 2.512447 3.172986 2.645723 2.844370 2.985351 11 H 2.597369 2.644865 2.751464 3.554739 4.109837 12 C 2.785960 2.843557 3.554758 2.943434 3.626548 13 H 3.293497 2.983984 4.109422 3.626103 4.466788 14 C 3.266633 3.530913 4.126749 2.785162 3.293054 15 H 4.126421 4.224889 5.068981 3.553507 4.108430 16 H 3.531036 4.070249 4.225297 2.843080 2.983842 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.072904 1.810873 0.000000 9 C 3.266637 4.126526 3.530783 0.000000 10 H 3.531264 4.225374 4.070325 1.072886 0.000000 11 H 4.126459 5.068828 4.224714 1.074250 1.810885 12 C 2.784832 3.553311 2.842371 1.381257 2.128629 13 H 3.292326 4.107852 2.982602 2.113235 3.058755 14 C 2.197538 2.595068 2.510120 2.415959 2.704311 15 H 2.594993 2.748180 2.642701 3.382531 3.760305 16 H 2.510474 2.643200 3.171475 2.704136 2.550423 11 12 13 14 15 11 H 0.000000 12 C 2.132418 0.000000 13 H 2.437191 1.075997 0.000000 14 C 3.382551 1.381307 2.113215 0.000000 15 H 4.258172 2.132434 2.437155 1.074253 0.000000 16 H 3.760201 2.128569 3.058688 1.072909 1.810918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070227 1.207981 0.253574 2 1 0 -0.894721 1.275239 1.309888 3 1 0 -1.358497 2.129012 -0.218261 4 6 0 -1.439926 -0.000134 -0.304789 5 1 0 -1.803799 -0.000336 -1.317385 6 6 0 -1.069036 -1.207927 0.253481 7 1 0 -1.356550 -2.129217 -0.218322 8 1 0 -0.893486 -1.275002 1.309797 9 6 0 1.070304 1.208050 -0.253664 10 1 0 0.895227 1.275409 -1.310022 11 1 0 1.358084 2.129067 0.218485 12 6 0 1.439679 -0.000038 0.304867 13 1 0 1.802940 -0.000194 1.317690 14 6 0 1.069213 -1.207908 -0.253535 15 1 0 1.356700 -2.129105 0.218449 16 1 0 0.894061 -1.275014 -1.309922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619852 3.6672288 2.3314158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7613803995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241736 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010763258 0.000139055 -0.002627416 2 1 -0.000004621 0.000006756 -0.000004792 3 1 -0.000022651 -0.000004335 -0.000010163 4 6 0.000101202 -0.000294775 -0.000004902 5 1 -0.000014222 -0.000010695 -0.000004968 6 6 -0.011177240 0.000168691 -0.002533848 7 1 0.000046851 -0.000002231 0.000020361 8 1 0.000085690 0.000003671 0.000020519 9 6 0.010810356 0.000118125 0.002647875 10 1 0.000014386 0.000010713 -0.000008344 11 1 0.000002248 -0.000005066 0.000000880 12 6 -0.000148939 -0.000263690 0.000002981 13 1 0.000007853 -0.000008298 -0.000000094 14 6 0.011182332 0.000131256 0.002541081 15 1 -0.000042439 0.000004730 -0.000022815 16 1 -0.000077547 0.000006092 -0.000016355 ------------------------------------------------------------------- Cartesian Forces: Max 0.011182332 RMS 0.003258858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011223759 RMS 0.001685091 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04993 0.00790 0.01524 0.01792 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06018 0.06103 Eigenvalues --- 0.06211 0.06346 0.06740 0.07182 0.07291 Eigenvalues --- 0.07920 0.07993 0.07997 0.08310 0.08370 Eigenvalues --- 0.08962 0.09375 0.11170 0.13943 0.15173 Eigenvalues --- 0.15474 0.16912 0.22055 0.36482 0.36483 Eigenvalues --- 0.36697 0.36697 0.36698 0.36698 0.36865 Eigenvalues --- 0.36865 0.36866 0.36868 0.44554 0.48159 Eigenvalues --- 0.48867 0.48886 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.62217 0.60957 -0.11282 -0.11279 0.11108 A12 R12 R3 R14 R6 1 0.11104 -0.09012 -0.09012 0.08971 0.08971 RFO step: Lambda0=4.530714799D-07 Lambda=-6.92681487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03285280 RMS(Int)= 0.00120420 Iteration 2 RMS(Cart)= 0.00160104 RMS(Int)= 0.00018779 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00000 0.00000 0.00014 0.00014 2.02763 R2 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R3 2.61030 0.00000 0.00000 0.00203 0.00203 2.61232 R4 4.15738 -0.01129 0.00000 -0.21014 -0.21013 3.94725 R5 2.03333 0.00000 0.00000 0.00013 0.00013 2.03346 R6 2.61026 0.00002 0.00000 0.00332 0.00331 2.61358 R7 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 R8 2.02749 0.00000 0.00000 0.00019 0.00019 2.02768 R9 4.15740 -0.01130 0.00000 -0.20432 -0.20433 3.95307 R10 2.02746 0.00001 0.00000 0.00016 0.00016 2.02762 R11 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 R12 2.61022 0.00002 0.00000 0.00206 0.00206 2.61228 R13 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R14 2.61027 0.00000 0.00000 0.00330 0.00330 2.61357 R15 2.03004 0.00000 0.00000 0.00058 0.00058 2.03063 R16 2.02750 0.00000 0.00000 0.00019 0.00019 2.02769 A1 2.00712 0.00000 0.00000 -0.00628 -0.00656 2.00056 A2 2.09039 0.00000 0.00000 -0.00564 -0.00621 2.08418 A3 1.63864 0.00002 0.00000 0.01600 0.01601 1.65465 A4 2.09495 0.00000 0.00000 -0.00752 -0.00776 2.08719 A5 1.73102 -0.00001 0.00000 0.00771 0.00766 1.73868 A6 1.73928 -0.00002 0.00000 0.01943 0.01965 1.75893 A7 2.06128 -0.00001 0.00000 0.00274 0.00267 2.06395 A8 2.12883 0.00002 0.00000 -0.01481 -0.01538 2.11345 A9 2.06125 -0.00001 0.00000 0.00292 0.00285 2.06410 A10 2.09501 0.00000 0.00000 -0.00726 -0.00751 2.08750 A11 2.09044 -0.00001 0.00000 -0.00626 -0.00683 2.08361 A12 1.73916 -0.00002 0.00000 0.01850 0.01870 1.75787 A13 2.00705 0.00000 0.00000 -0.00649 -0.00680 2.00024 A14 1.73084 0.00000 0.00000 0.00872 0.00866 1.73951 A15 1.63885 0.00002 0.00000 0.01725 0.01727 1.65611 A16 1.63905 0.00000 0.00000 0.01585 0.01586 1.65491 A17 1.73056 0.00001 0.00000 0.00788 0.00782 1.73838 A18 1.73897 0.00000 0.00000 0.01957 0.01979 1.75876 A19 2.00718 0.00000 0.00000 -0.00628 -0.00656 2.00061 A20 2.09050 0.00000 0.00000 -0.00570 -0.00627 2.08423 A21 2.09496 0.00000 0.00000 -0.00751 -0.00775 2.08720 A22 2.06122 0.00000 0.00000 0.00276 0.00270 2.06391 A23 2.12895 -0.00001 0.00000 -0.01487 -0.01544 2.11351 A24 2.06119 0.00000 0.00000 0.00293 0.00286 2.06406 A25 1.73885 0.00001 0.00000 0.01863 0.01883 1.75769 A26 1.73077 0.00000 0.00000 0.00873 0.00867 1.73943 A27 1.63922 -0.00001 0.00000 0.01709 0.01711 1.65633 A28 2.09496 0.00000 0.00000 -0.00722 -0.00748 2.08748 A29 2.09043 -0.00001 0.00000 -0.00628 -0.00685 2.08359 A30 2.00713 0.00000 0.00000 -0.00650 -0.00682 2.00031 D1 2.92604 0.00000 0.00000 -0.02208 -0.02202 2.90402 D2 -0.48913 0.00000 0.00000 -0.06005 -0.05991 -0.54904 D3 0.25117 -0.00001 0.00000 0.02660 0.02652 0.27769 D4 3.11918 0.00000 0.00000 -0.01138 -0.01136 3.10782 D5 -1.60890 0.00001 0.00000 0.00721 0.00722 -1.60168 D6 1.25911 0.00002 0.00000 -0.03077 -0.03066 1.22845 D7 -3.01571 0.00000 0.00000 -0.00135 -0.00120 -3.01691 D8 -0.98918 0.00000 0.00000 -0.00318 -0.00314 -0.99231 D9 1.15390 0.00000 0.00000 -0.00283 -0.00269 1.15121 D10 -0.98925 0.00000 0.00000 -0.00317 -0.00312 -0.99238 D11 1.03728 0.00000 0.00000 -0.00500 -0.00506 1.03222 D12 -3.10282 0.00000 0.00000 -0.00465 -0.00461 -3.10744 D13 1.15406 -0.00001 0.00000 -0.00290 -0.00276 1.15130 D14 -3.10259 0.00000 0.00000 -0.00473 -0.00470 -3.10729 D15 -0.95951 0.00000 0.00000 -0.00437 -0.00425 -0.96377 D16 -3.11913 -0.00001 0.00000 0.01186 0.01185 -3.10728 D17 0.48911 -0.00001 0.00000 0.06195 0.06180 0.55090 D18 -1.25933 -0.00002 0.00000 0.03193 0.03184 -1.22749 D19 -0.25112 0.00000 0.00000 -0.02615 -0.02607 -0.27718 D20 -2.92606 0.00000 0.00000 0.02395 0.02388 -2.90218 D21 1.60869 -0.00001 0.00000 -0.00607 -0.00608 1.60261 D22 0.96002 -0.00001 0.00000 0.00241 0.00228 0.96230 D23 3.10313 0.00000 0.00000 0.00305 0.00301 3.10613 D24 -1.15350 0.00000 0.00000 0.00138 0.00125 -1.15225 D25 3.10330 -0.00001 0.00000 0.00298 0.00293 3.10624 D26 -1.03677 0.00000 0.00000 0.00362 0.00366 -1.03312 D27 0.98978 0.00000 0.00000 0.00195 0.00190 0.99169 D28 -1.15347 0.00000 0.00000 0.00135 0.00122 -1.15225 D29 0.98963 0.00000 0.00000 0.00199 0.00195 0.99158 D30 3.01619 0.00000 0.00000 0.00032 0.00019 3.01638 D31 -1.60838 0.00000 0.00000 0.00707 0.00708 -1.60130 D32 1.25962 0.00000 0.00000 -0.03098 -0.03087 1.22875 D33 2.92624 0.00000 0.00000 -0.02211 -0.02205 2.90419 D34 -0.48894 0.00000 0.00000 -0.06015 -0.06000 -0.54895 D35 0.25093 0.00001 0.00000 0.02674 0.02667 0.27760 D36 3.11894 0.00001 0.00000 -0.01130 -0.01129 3.10765 D37 -1.25984 0.00000 0.00000 0.03214 0.03205 -1.22779 D38 -3.11932 0.00000 0.00000 0.01197 0.01196 -3.10737 D39 0.48885 0.00000 0.00000 0.06206 0.06190 0.55075 D40 1.60817 0.00000 0.00000 -0.00592 -0.00593 1.60224 D41 -0.25132 0.00000 0.00000 -0.02610 -0.02602 -0.27734 D42 -2.92633 0.00000 0.00000 0.02399 0.02392 -2.90241 Item Value Threshold Converged? Maximum Force 0.011302 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.103089 0.001800 NO RMS Displacement 0.034326 0.001200 NO Predicted change in Energy=-3.483241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015855 -1.203740 0.242461 2 1 0 0.855513 -1.270331 1.301299 3 1 0 1.311910 -2.125209 -0.224356 4 6 0 1.413407 -0.000367 -0.309651 5 1 0 1.782208 -0.000812 -1.320538 6 6 0 1.017362 1.204256 0.242477 7 1 0 1.314141 2.125381 -0.224579 8 1 0 0.858932 1.271146 1.301610 9 6 0 -1.015864 -1.203808 -0.242502 10 1 0 -0.855788 -1.270438 -1.301372 11 1 0 -1.311579 -2.125283 0.224510 12 6 0 -1.413275 -0.000467 0.309720 13 1 0 -1.781656 -0.000943 1.320765 14 6 0 -1.017519 1.204206 -0.242500 15 1 0 -1.314287 2.125277 0.224661 16 1 0 -0.859325 1.271088 -1.301673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072978 0.000000 3 H 1.074556 1.807411 0.000000 4 C 1.382383 2.125844 2.128974 0.000000 5 H 2.115963 3.056872 2.436362 1.076060 0.000000 6 C 2.407996 2.696456 3.374911 1.383045 2.116646 7 H 3.374930 3.750934 4.250590 2.129765 2.437398 8 H 2.696568 2.541478 3.750864 2.126112 3.057119 9 C 2.088797 2.426891 2.503565 2.711852 3.230878 10 H 2.427121 3.114875 2.567004 2.783134 2.927685 11 H 2.503300 2.566457 2.661611 3.496590 4.058580 12 C 2.711653 2.782657 3.496626 2.893743 3.587318 13 H 3.230407 2.926838 4.058331 3.587016 4.435945 14 C 3.188730 3.466250 4.063443 2.713836 3.233064 15 H 4.063525 4.171011 5.016488 3.499167 4.061548 16 H 3.467769 4.021808 4.172493 2.786757 2.931856 6 7 8 9 10 6 C 0.000000 7 H 1.074566 0.000000 8 H 1.073004 1.807260 0.000000 9 C 3.188728 4.063589 3.467642 0.000000 10 H 3.466449 4.171291 4.021869 1.072972 0.000000 11 H 4.063264 5.016397 4.172169 1.074553 1.807435 12 C 2.713646 3.499072 2.786354 1.382359 2.125850 13 H 3.232602 4.061195 2.931089 2.115922 3.056870 14 C 2.091876 2.507095 2.431013 2.408015 2.696522 15 H 2.507028 2.666544 2.571428 3.374923 3.750984 16 H 2.431218 2.571751 3.119213 2.696564 2.541529 11 12 13 14 15 11 H 0.000000 12 C 2.128955 0.000000 13 H 2.436302 1.076066 0.000000 14 C 3.374917 1.383042 2.116622 0.000000 15 H 4.250561 2.129746 2.437353 1.074562 0.000000 16 H 3.750881 2.126099 3.057113 1.073007 1.807297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012222 1.203739 0.257249 2 1 0 -0.836448 1.270332 1.313635 3 1 0 -1.315065 2.125205 -0.205198 4 6 0 -1.417778 0.000362 -0.289003 5 1 0 -1.801290 0.000803 -1.294400 6 6 0 -1.013708 -1.204257 0.257289 7 1 0 -1.317263 -2.125385 -0.205387 8 1 0 -0.839840 -1.271144 1.313998 9 6 0 1.012204 1.203825 -0.257307 10 1 0 0.836694 1.270452 -1.313729 11 1 0 1.314693 2.125303 0.205340 12 6 0 1.417640 0.000487 0.289058 13 1 0 1.800735 0.000967 1.294620 14 6 0 1.013880 -1.204189 -0.257328 15 1 0 1.317441 -2.125258 0.205453 16 1 0 0.840249 -1.271074 -1.314080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955400 3.9014188 2.4277646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5966705380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000001 -0.006557 -0.000006 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618532945 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006514128 -0.001949094 -0.000812275 2 1 0.001080666 -0.000283258 0.000473927 3 1 0.000514603 -0.000443571 0.000271696 4 6 0.002930923 0.000698251 -0.000772141 5 1 -0.000136865 0.000026074 0.000088396 6 6 -0.006227211 0.001279584 -0.001163613 7 1 0.000464146 0.000403349 0.000200736 8 1 0.000845386 0.000273521 0.000422264 9 6 0.006542599 -0.001960946 0.000821461 10 1 -0.001073687 -0.000282300 -0.000476390 11 1 -0.000528980 -0.000443911 -0.000278980 12 6 -0.002958351 0.000711514 0.000775393 13 1 0.000130577 0.000026390 -0.000092533 14 6 0.006232907 0.001260494 0.001165043 15 1 -0.000462966 0.000406707 -0.000203641 16 1 -0.000839620 0.000277195 -0.000419345 ------------------------------------------------------------------- Cartesian Forces: Max 0.006542599 RMS 0.002062348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702591 RMS 0.000826400 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04976 0.00816 0.01449 0.01857 0.02389 Eigenvalues --- 0.02438 0.03562 0.04608 0.06028 0.06150 Eigenvalues --- 0.06266 0.06326 0.06899 0.07165 0.07304 Eigenvalues --- 0.07842 0.08000 0.08009 0.08430 0.08452 Eigenvalues --- 0.09092 0.09409 0.11327 0.14187 0.14969 Eigenvalues --- 0.15310 0.16924 0.22067 0.36482 0.36483 Eigenvalues --- 0.36697 0.36698 0.36698 0.36702 0.36865 Eigenvalues --- 0.36866 0.36867 0.36869 0.44420 0.48012 Eigenvalues --- 0.48867 0.49008 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62161 -0.61161 0.11260 0.11257 -0.11049 A12 R12 R3 R14 R6 1 -0.11047 0.09037 0.09037 -0.08970 -0.08969 RFO step: Lambda0=1.059789446D-08 Lambda=-1.61019118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985880 RMS(Int)= 0.00036991 Iteration 2 RMS(Cart)= 0.00026827 RMS(Int)= 0.00026437 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 0.00032 0.00000 0.00167 0.00167 2.02930 R2 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R3 2.61232 0.00295 0.00000 0.01187 0.01187 2.62419 R4 3.94725 -0.00345 0.00000 -0.14467 -0.14467 3.80259 R5 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R6 2.61358 0.00216 0.00000 0.01077 0.01077 2.62435 R7 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R8 2.02768 0.00031 0.00000 0.00166 0.00166 2.02935 R9 3.95307 -0.00370 0.00000 -0.14721 -0.14721 3.80586 R10 2.02762 0.00033 0.00000 0.00167 0.00167 2.02930 R11 2.03061 0.00040 0.00000 0.00239 0.00239 2.03300 R12 2.61228 0.00296 0.00000 0.01191 0.01190 2.62418 R13 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03292 R14 2.61357 0.00216 0.00000 0.01077 0.01078 2.62435 R15 2.03063 0.00039 0.00000 0.00232 0.00232 2.03295 R16 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 A1 2.00056 -0.00027 0.00000 -0.01287 -0.01345 1.98711 A2 2.08418 -0.00027 0.00000 -0.00923 -0.01006 2.07412 A3 1.65465 0.00070 0.00000 0.02545 0.02552 1.68017 A4 2.08719 0.00010 0.00000 -0.00635 -0.00676 2.08043 A5 1.73868 0.00026 0.00000 0.01277 0.01274 1.75142 A6 1.75893 -0.00006 0.00000 0.01916 0.01928 1.77821 A7 2.06395 -0.00009 0.00000 -0.00128 -0.00137 2.06258 A8 2.11345 0.00017 0.00000 -0.00843 -0.00910 2.10435 A9 2.06410 -0.00014 0.00000 -0.00184 -0.00192 2.06218 A10 2.08750 0.00003 0.00000 -0.00690 -0.00730 2.08020 A11 2.08361 -0.00018 0.00000 -0.00867 -0.00946 2.07415 A12 1.75787 0.00010 0.00000 0.01967 0.01980 1.77767 A13 2.00024 -0.00022 0.00000 -0.01230 -0.01283 1.98741 A14 1.73951 0.00020 0.00000 0.01227 0.01225 1.75176 A15 1.65611 0.00046 0.00000 0.02409 0.02415 1.68026 A16 1.65491 0.00068 0.00000 0.02523 0.02530 1.68021 A17 1.73838 0.00027 0.00000 0.01302 0.01299 1.75137 A18 1.75876 -0.00005 0.00000 0.01932 0.01944 1.77820 A19 2.00061 -0.00027 0.00000 -0.01291 -0.01349 1.98713 A20 2.08423 -0.00027 0.00000 -0.00929 -0.01012 2.07412 A21 2.08720 0.00010 0.00000 -0.00635 -0.00676 2.08044 A22 2.06391 -0.00008 0.00000 -0.00126 -0.00135 2.06257 A23 2.11351 0.00016 0.00000 -0.00850 -0.00917 2.10435 A24 2.06406 -0.00013 0.00000 -0.00180 -0.00188 2.06217 A25 1.75769 0.00012 0.00000 0.01984 0.01997 1.77766 A26 1.73943 0.00020 0.00000 0.01231 0.01229 1.75172 A27 1.65633 0.00044 0.00000 0.02389 0.02395 1.68028 A28 2.08748 0.00002 0.00000 -0.00687 -0.00727 2.08021 A29 2.08359 -0.00018 0.00000 -0.00866 -0.00945 2.07413 A30 2.00031 -0.00022 0.00000 -0.01234 -0.01288 1.98743 D1 2.90402 -0.00055 0.00000 -0.03147 -0.03130 2.87272 D2 -0.54904 -0.00079 0.00000 -0.07371 -0.07346 -0.62250 D3 0.27769 0.00047 0.00000 0.03335 0.03321 0.31091 D4 3.10782 0.00022 0.00000 -0.00889 -0.00895 3.09886 D5 -1.60168 0.00016 0.00000 0.00772 0.00769 -1.59398 D6 1.22845 -0.00008 0.00000 -0.03452 -0.03448 1.19397 D7 -3.01691 0.00004 0.00000 0.00820 0.00837 -3.00855 D8 -0.99231 -0.00004 0.00000 0.00300 0.00307 -0.98925 D9 1.15121 0.00014 0.00000 0.00684 0.00697 1.15818 D10 -0.99238 -0.00004 0.00000 0.00304 0.00311 -0.98926 D11 1.03222 -0.00011 0.00000 -0.00217 -0.00219 1.03004 D12 -3.10744 0.00007 0.00000 0.00168 0.00172 -3.10572 D13 1.15130 0.00014 0.00000 0.00676 0.00689 1.15818 D14 -3.10729 0.00006 0.00000 0.00155 0.00159 -3.10570 D15 -0.96377 0.00024 0.00000 0.00540 0.00550 -0.95827 D16 -3.10728 -0.00018 0.00000 0.00896 0.00902 -3.09826 D17 0.55090 0.00069 0.00000 0.07218 0.07194 0.62284 D18 -1.22749 0.00014 0.00000 0.03412 0.03408 -1.19341 D19 -0.27718 -0.00042 0.00000 -0.03319 -0.03304 -0.31022 D20 -2.90218 0.00045 0.00000 0.03003 0.02988 -2.87231 D21 1.60261 -0.00010 0.00000 -0.00802 -0.00799 1.59462 D22 0.96230 -0.00015 0.00000 -0.00463 -0.00472 0.95758 D23 3.10613 -0.00002 0.00000 -0.00141 -0.00144 3.10470 D24 -1.15225 -0.00011 0.00000 -0.00640 -0.00653 -1.15878 D25 3.10624 -0.00003 0.00000 -0.00150 -0.00153 3.10470 D26 -1.03312 0.00011 0.00000 0.00172 0.00176 -1.03136 D27 0.99169 0.00002 0.00000 -0.00327 -0.00334 0.98835 D28 -1.15225 -0.00011 0.00000 -0.00641 -0.00654 -1.15879 D29 0.99158 0.00002 0.00000 -0.00318 -0.00325 0.98833 D30 3.01638 -0.00006 0.00000 -0.00818 -0.00835 3.00804 D31 -1.60130 0.00015 0.00000 0.00746 0.00743 -1.59387 D32 1.22875 -0.00010 0.00000 -0.03479 -0.03474 1.19401 D33 2.90419 -0.00055 0.00000 -0.03156 -0.03139 2.87280 D34 -0.54895 -0.00079 0.00000 -0.07381 -0.07356 -0.62250 D35 0.27760 0.00048 0.00000 0.03350 0.03335 0.31096 D36 3.10765 0.00023 0.00000 -0.00875 -0.00882 3.09883 D37 -1.22779 0.00015 0.00000 0.03439 0.03434 -1.19345 D38 -3.10737 -0.00018 0.00000 0.00906 0.00912 -3.09824 D39 0.55075 0.00069 0.00000 0.07231 0.07207 0.62282 D40 1.60224 -0.00009 0.00000 -0.00777 -0.00773 1.59451 D41 -0.27734 -0.00042 0.00000 -0.03309 -0.03295 -0.31029 D42 -2.90241 0.00045 0.00000 0.03015 0.03000 -2.87241 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.072023 0.001800 NO RMS Displacement 0.019830 0.001200 NO Predicted change in Energy=-8.689586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978490 -1.205990 0.234357 2 1 0 0.844418 -1.276955 1.297448 3 1 0 1.287884 -2.127015 -0.227562 4 6 0 1.402457 -0.000094 -0.308273 5 1 0 1.773943 -0.000035 -1.317867 6 6 0 0.979293 1.206199 0.234317 7 1 0 1.288980 2.126822 -0.228154 8 1 0 0.845565 1.277437 1.297459 9 6 0 -0.978410 -1.206067 -0.234319 10 1 0 -0.844374 -1.277016 -1.297415 11 1 0 -1.287682 -2.127117 0.227627 12 6 0 -1.402455 -0.000207 0.308320 13 1 0 -1.773833 -0.000175 1.317956 14 6 0 -0.979406 1.206114 -0.234296 15 1 0 -1.289132 2.126720 0.228177 16 1 0 -0.845705 1.277334 -1.297443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073859 0.000000 3 H 1.075817 1.801367 0.000000 4 C 1.388662 2.126058 2.131534 0.000000 5 H 2.120489 3.055228 2.439071 1.075771 0.000000 6 C 2.412189 2.704532 3.379183 1.388746 2.120317 7 H 3.379047 3.756434 4.253838 2.131447 2.438480 8 H 2.704674 2.554392 3.756545 2.126168 3.055119 9 C 2.012242 2.382024 2.446279 2.669900 3.194376 10 H 2.382059 3.096020 2.532511 2.767161 2.913192 11 H 2.446233 2.532419 2.615480 3.471061 4.035664 12 C 2.669885 2.767111 3.471082 2.871884 3.568472 13 H 3.194286 2.913044 4.035615 3.568394 4.419760 14 C 3.141853 3.440670 4.031179 2.670895 3.195286 15 H 4.031018 4.156967 4.994294 3.472141 4.036802 16 H 3.441075 4.014271 4.157696 2.768485 2.914557 6 7 8 9 10 6 C 0.000000 7 H 1.075794 0.000000 8 H 1.073885 1.801546 0.000000 9 C 3.141854 4.031035 3.441078 0.000000 10 H 3.440686 4.156998 4.014287 1.073859 0.000000 11 H 4.031156 4.994289 4.157676 1.075815 1.801374 12 C 2.670883 3.472158 2.768459 1.388657 2.126048 13 H 3.195202 4.036755 2.914439 2.120479 3.055222 14 C 2.013977 2.448125 2.383670 2.412181 2.704513 15 H 2.448091 2.618186 2.534083 3.379041 3.756416 16 H 2.383688 2.534145 3.097404 2.704648 2.554350 11 12 13 14 15 11 H 0.000000 12 C 2.131532 0.000000 13 H 2.439066 1.075773 0.000000 14 C 3.379177 1.388746 2.120315 0.000000 15 H 4.253837 2.131451 2.438490 1.075791 0.000000 16 H 3.756524 2.126160 3.055121 1.073885 1.801556 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 -0.972729 1.206044 0.256937 2 1 0 -0.814061 1.277005 1.316637 3 1 0 -1.292685 2.127086 -0.197695 4 6 0 -1.409225 0.000171 -0.275720 5 1 0 -1.804000 0.000131 -1.276437 6 6 0 -0.973678 -1.206145 0.256928 7 1 0 -1.294050 -2.126751 -0.198240 8 1 0 -0.815361 -1.277387 1.316687 9 6 0 0.972789 1.206001 -0.256947 10 1 0 0.814166 1.276954 -1.316653 11 1 0 1.292735 2.127035 0.197707 12 6 0 1.409218 0.000118 0.275729 13 1 0 1.803885 0.000066 1.276491 14 6 0 0.973640 -1.206180 -0.256935 15 1 0 1.293941 -2.126803 0.198244 16 1 0 0.815341 -1.277395 -1.316699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926122 4.0583805 2.4802904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0626857981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004308 0.000032 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284535 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462782 -0.000194219 0.000615419 2 1 0.000485557 -0.000176892 0.000372031 3 1 0.000551338 0.000115361 -0.000009126 4 6 0.001562825 0.000302752 -0.000790537 5 1 -0.000042754 -0.000026489 -0.000139125 6 6 -0.000190974 -0.000122454 0.000514314 7 1 0.000497694 -0.000085880 -0.000007595 8 1 0.000391928 0.000188095 0.000324674 9 6 0.000465573 -0.000196752 -0.000616158 10 1 -0.000484482 -0.000178653 -0.000372501 11 1 -0.000553857 0.000114426 0.000007864 12 6 -0.001560407 0.000305838 0.000795861 13 1 0.000039310 -0.000025884 0.000137000 14 6 0.000193261 -0.000124494 -0.000514603 15 1 -0.000499617 -0.000084774 0.000006828 16 1 -0.000392612 0.000190020 -0.000324345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562825 RMS 0.000474629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460641 RMS 0.000328194 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04944 0.00832 0.01442 0.01969 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06161 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14509 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36698 0.36701 0.36865 Eigenvalues --- 0.36866 0.36868 0.36872 0.44358 0.47938 Eigenvalues --- 0.48867 0.49000 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62019 -0.61573 0.11240 0.11237 -0.10937 A12 R3 R12 R14 R6 1 -0.10934 0.09062 0.09062 -0.08967 -0.08967 RFO step: Lambda0=2.526438568D-07 Lambda=-8.25242512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492630 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R2 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R3 2.62419 0.00067 0.00000 0.00070 0.00070 2.62489 R4 3.80259 0.00146 0.00000 0.01763 0.01763 3.82021 R5 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R6 2.62435 0.00037 0.00000 0.00056 0.00056 2.62491 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02935 0.00029 0.00000 0.00071 0.00071 2.03006 R9 3.80586 0.00146 0.00000 0.01397 0.01397 3.81983 R10 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R11 2.03300 0.00006 0.00000 0.00009 0.00009 2.03308 R12 2.62418 0.00067 0.00000 0.00071 0.00071 2.62489 R13 2.03292 0.00012 0.00000 0.00031 0.00031 2.03322 R14 2.62435 0.00037 0.00000 0.00056 0.00056 2.62491 R15 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R16 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 A1 1.98711 -0.00004 0.00000 -0.00070 -0.00072 1.98639 A2 2.07412 0.00005 0.00000 0.00073 0.00073 2.07485 A3 1.68017 0.00027 0.00000 0.00303 0.00303 1.68320 A4 2.08043 -0.00037 0.00000 -0.00342 -0.00342 2.07701 A5 1.75142 0.00030 0.00000 0.00315 0.00315 1.75457 A6 1.77821 0.00008 0.00000 0.00019 0.00019 1.77840 A7 2.06258 0.00013 0.00000 0.00030 0.00030 2.06288 A8 2.10435 -0.00037 0.00000 -0.00162 -0.00162 2.10274 A9 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A10 2.08020 -0.00037 0.00000 -0.00325 -0.00326 2.07694 A11 2.07415 0.00009 0.00000 0.00082 0.00082 2.07496 A12 1.77767 0.00013 0.00000 0.00084 0.00084 1.77851 A13 1.98741 -0.00004 0.00000 -0.00090 -0.00090 1.98651 A14 1.75176 0.00027 0.00000 0.00260 0.00260 1.75436 A15 1.68026 0.00018 0.00000 0.00275 0.00275 1.68301 A16 1.68021 0.00027 0.00000 0.00301 0.00301 1.68322 A17 1.75137 0.00031 0.00000 0.00318 0.00318 1.75455 A18 1.77820 0.00008 0.00000 0.00019 0.00019 1.77839 A19 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98640 A20 2.07412 0.00006 0.00000 0.00074 0.00073 2.07485 A21 2.08044 -0.00037 0.00000 -0.00342 -0.00342 2.07702 A22 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A23 2.10435 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A24 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A25 1.77766 0.00013 0.00000 0.00084 0.00084 1.77850 A26 1.75172 0.00027 0.00000 0.00262 0.00262 1.75434 A27 1.68028 0.00018 0.00000 0.00275 0.00275 1.68303 A28 2.08021 -0.00037 0.00000 -0.00326 -0.00326 2.07695 A29 2.07413 0.00009 0.00000 0.00083 0.00083 2.07496 A30 1.98743 -0.00004 0.00000 -0.00091 -0.00092 1.98651 D1 2.87272 -0.00032 0.00000 -0.00253 -0.00253 2.87020 D2 -0.62250 -0.00042 0.00000 -0.00453 -0.00453 -0.62703 D3 0.31091 0.00035 0.00000 0.00401 0.00400 0.31491 D4 3.09886 0.00025 0.00000 0.00201 0.00200 3.10087 D5 -1.59398 0.00008 0.00000 0.00147 0.00147 -1.59251 D6 1.19397 -0.00002 0.00000 -0.00053 -0.00053 1.19344 D7 -3.00855 0.00002 0.00000 0.00245 0.00244 -3.00610 D8 -0.98925 0.00011 0.00000 0.00314 0.00314 -0.98611 D9 1.15818 -0.00015 0.00000 0.00068 0.00068 1.15886 D10 -0.98926 0.00011 0.00000 0.00315 0.00315 -0.98611 D11 1.03004 0.00021 0.00000 0.00384 0.00384 1.03388 D12 -3.10572 -0.00005 0.00000 0.00138 0.00138 -3.10433 D13 1.15818 -0.00015 0.00000 0.00068 0.00068 1.15886 D14 -3.10570 -0.00005 0.00000 0.00137 0.00137 -3.10433 D15 -0.95827 -0.00031 0.00000 -0.00109 -0.00109 -0.95936 D16 -3.09826 -0.00021 0.00000 -0.00237 -0.00237 -3.10063 D17 0.62284 0.00038 0.00000 0.00410 0.00410 0.62694 D18 -1.19341 0.00005 0.00000 0.00000 0.00000 -1.19341 D19 -0.31022 -0.00032 0.00000 -0.00444 -0.00443 -0.31465 D20 -2.87231 0.00027 0.00000 0.00203 0.00203 -2.87027 D21 1.59462 -0.00006 0.00000 -0.00207 -0.00207 1.59256 D22 0.95758 0.00033 0.00000 0.00162 0.00163 0.95920 D23 3.10470 0.00008 0.00000 -0.00063 -0.00063 3.10406 D24 -1.15878 0.00014 0.00000 -0.00032 -0.00032 -1.15910 D25 3.10470 0.00008 0.00000 -0.00064 -0.00064 3.10407 D26 -1.03136 -0.00017 0.00000 -0.00289 -0.00290 -1.03426 D27 0.98835 -0.00011 0.00000 -0.00259 -0.00259 0.98576 D28 -1.15879 0.00014 0.00000 -0.00032 -0.00032 -1.15911 D29 0.98833 -0.00011 0.00000 -0.00257 -0.00257 0.98575 D30 3.00804 -0.00004 0.00000 -0.00227 -0.00226 3.00577 D31 -1.59387 0.00008 0.00000 0.00141 0.00141 -1.59246 D32 1.19401 -0.00002 0.00000 -0.00054 -0.00054 1.19347 D33 2.87280 -0.00032 0.00000 -0.00258 -0.00257 2.87023 D34 -0.62250 -0.00042 0.00000 -0.00453 -0.00452 -0.62703 D35 0.31096 0.00035 0.00000 0.00398 0.00398 0.31493 D36 3.09883 0.00025 0.00000 0.00203 0.00203 3.10086 D37 -1.19345 0.00006 0.00000 0.00001 0.00001 -1.19343 D38 -3.09824 -0.00021 0.00000 -0.00238 -0.00238 -3.10062 D39 0.62282 0.00038 0.00000 0.00412 0.00411 0.62693 D40 1.59451 -0.00005 0.00000 -0.00200 -0.00200 1.59251 D41 -0.31029 -0.00032 0.00000 -0.00439 -0.00439 -0.31468 D42 -2.87241 0.00027 0.00000 0.00210 0.00210 -2.87031 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015484 0.001800 NO RMS Displacement 0.004927 0.001200 NO Predicted change in Energy=-4.115966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982987 -1.205801 0.235637 2 1 0 0.851905 -1.278067 1.299435 3 1 0 1.296066 -2.125325 -0.226893 4 6 0 1.407567 0.000027 -0.307614 5 1 0 1.778155 0.000042 -1.317713 6 6 0 0.982809 1.205856 0.235526 7 1 0 1.295606 2.125333 -0.227274 8 1 0 0.851607 1.278298 1.299284 9 6 0 -0.982893 -1.205881 -0.235592 10 1 0 -0.851830 -1.278138 -1.299392 11 1 0 -1.295876 -2.125431 0.226952 12 6 0 -1.407560 -0.000084 0.307661 13 1 0 -1.778098 -0.000090 1.317780 14 6 0 -0.982912 1.205774 -0.235500 15 1 0 -1.295767 2.125233 0.227295 16 1 0 -0.851734 1.278208 -1.299260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.075861 1.801334 0.000000 4 C 1.389032 2.127179 2.129805 0.000000 5 H 2.121143 3.056300 2.437106 1.075935 0.000000 6 C 2.411657 2.705349 3.377681 1.389044 2.121112 7 H 3.377643 3.756440 4.250658 2.129769 2.436959 8 H 2.705430 2.556366 3.756516 2.127249 3.056321 9 C 2.021569 2.393324 2.457460 2.678376 3.201347 10 H 2.393345 3.107509 2.545867 2.778886 2.924192 11 H 2.457440 2.545821 2.631376 3.480220 4.043920 12 C 2.678368 2.778855 3.480229 2.881580 3.576397 13 H 3.201306 2.924119 4.043899 3.576361 4.426370 14 C 3.146812 3.448485 4.036092 2.678323 3.201323 15 H 4.035911 4.164664 4.999113 3.480034 4.043820 16 H 3.448538 4.023698 4.164980 2.778768 2.924101 6 7 8 9 10 6 C 0.000000 7 H 1.075855 0.000000 8 H 1.074263 1.801383 0.000000 9 C 3.146810 4.035915 3.448533 0.000000 10 H 3.448493 4.164677 4.023702 1.074277 0.000000 11 H 4.036081 4.999109 4.164967 1.075861 1.801335 12 C 2.678313 3.480037 2.778743 1.389032 2.127177 13 H 3.201279 4.043794 2.924032 2.121142 3.056300 14 C 2.021367 2.457092 2.392965 2.411655 2.705342 15 H 2.457077 2.630940 2.545127 3.377643 3.756433 16 H 2.392981 2.545162 3.107057 2.705419 2.556347 11 12 13 14 15 11 H 0.000000 12 C 2.129809 0.000000 13 H 2.437112 1.075936 0.000000 14 C 3.377682 1.389044 2.121110 0.000000 15 H 4.250664 2.129772 2.436965 1.075854 0.000000 16 H 3.756507 2.127245 3.056320 1.074263 1.801385 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 -0.977655 1.205821 0.256691 2 1 0 -0.823729 1.278088 1.317424 3 1 0 -1.300576 2.125353 -0.199006 4 6 0 -1.413855 0.000004 -0.277301 5 1 0 -1.806074 -0.000003 -1.279199 6 6 0 -0.977557 -1.205836 0.256588 7 1 0 -1.300262 -2.125305 -0.199376 8 1 0 -0.823517 -1.278278 1.317278 9 6 0 0.977640 1.205835 -0.256695 10 1 0 0.823738 1.278093 -1.317433 11 1 0 1.300524 2.125377 0.199008 12 6 0 1.413849 0.000027 0.277308 13 1 0 1.806019 0.000026 1.279226 14 6 0 0.977583 -1.205820 -0.256592 15 1 0 1.300285 -2.125287 0.199374 16 1 0 0.823563 -1.278254 -1.317286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930198 4.0289156 2.4702855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344716641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000631 -0.000014 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320429 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048465 -0.000229936 0.000142590 2 1 -0.000079003 0.000021151 -0.000029979 3 1 0.000055488 -0.000095816 -0.000017308 4 6 -0.000319149 -0.000002939 -0.000259640 5 1 -0.000038395 -0.000003684 0.000046252 6 6 -0.000079718 0.000230104 0.000129833 7 1 0.000072394 0.000103458 -0.000001547 8 1 -0.000051411 -0.000022093 -0.000019497 9 6 0.000049065 -0.000229750 -0.000142659 10 1 0.000079846 0.000020808 0.000030095 11 1 -0.000056618 -0.000095724 0.000017240 12 6 0.000319578 -0.000002978 0.000260896 13 1 0.000037102 -0.000003826 -0.000047101 14 6 0.000080600 0.000229162 -0.000130222 15 1 -0.000073191 0.000103534 0.000001596 16 1 0.000051878 -0.000021472 0.000019450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319578 RMS 0.000123283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259418 RMS 0.000087428 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04949 0.00824 0.01455 0.01952 0.02398 Eigenvalues --- 0.02403 0.03558 0.04526 0.06035 0.06153 Eigenvalues --- 0.06171 0.06228 0.07042 0.07113 0.07296 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10471 0.11522 0.14744 0.15105 Eigenvalues --- 0.15445 0.16975 0.22075 0.36483 0.36494 Eigenvalues --- 0.36697 0.36698 0.36698 0.36706 0.36865 Eigenvalues --- 0.36866 0.36868 0.36895 0.44390 0.47946 Eigenvalues --- 0.48867 0.48892 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62108 -0.61476 0.11350 0.11348 -0.10811 A12 R14 R6 R12 R3 1 -0.10807 -0.09089 -0.09089 0.08939 0.08939 RFO step: Lambda0=5.912290796D-10 Lambda=-4.04579843D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083434 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R2 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R4 3.82021 -0.00025 0.00000 -0.00162 -0.00162 3.81859 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81983 -0.00023 0.00000 -0.00118 -0.00118 3.81866 R10 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R11 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R15 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R16 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 A1 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A2 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A3 1.68320 0.00001 0.00000 -0.00005 -0.00005 1.68315 A4 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A5 1.75457 0.00001 0.00000 0.00046 0.00046 1.75503 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00083 1.77756 A7 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A8 2.10274 0.00013 0.00000 0.00089 0.00089 2.10363 A9 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A10 2.07694 0.00006 0.00000 0.00014 0.00014 2.07708 A11 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77851 -0.00008 0.00000 -0.00098 -0.00098 1.77753 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98646 A14 1.75436 0.00003 0.00000 0.00062 0.00062 1.75498 A15 1.68301 0.00003 0.00000 0.00012 0.00012 1.68313 A16 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A17 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A18 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A19 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A20 2.07485 -0.00002 0.00000 0.00017 0.00017 2.07502 A21 2.07702 0.00006 0.00000 0.00004 0.00004 2.07706 A22 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A23 2.10273 0.00013 0.00000 0.00089 0.00089 2.10362 A24 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A25 1.77850 -0.00008 0.00000 -0.00098 -0.00097 1.77752 A26 1.75434 0.00003 0.00000 0.00063 0.00063 1.75497 A27 1.68303 0.00003 0.00000 0.00012 0.00012 1.68314 A28 2.07695 0.00006 0.00000 0.00014 0.00014 2.07708 A29 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A30 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 D1 2.87020 0.00004 0.00000 0.00063 0.00063 2.87083 D2 -0.62703 0.00013 0.00000 0.00185 0.00185 -0.62517 D3 0.31491 -0.00002 0.00000 0.00014 0.00014 0.31505 D4 3.10087 0.00008 0.00000 0.00136 0.00136 3.10223 D5 -1.59251 -0.00001 0.00000 0.00012 0.00012 -1.59240 D6 1.19344 0.00009 0.00000 0.00134 0.00134 1.19478 D7 -3.00610 0.00000 0.00000 0.00028 0.00028 -3.00582 D8 -0.98611 0.00000 0.00000 0.00041 0.00041 -0.98570 D9 1.15886 0.00004 0.00000 0.00033 0.00033 1.15919 D10 -0.98611 0.00000 0.00000 0.00041 0.00041 -0.98570 D11 1.03388 0.00000 0.00000 0.00054 0.00054 1.03442 D12 -3.10433 0.00004 0.00000 0.00046 0.00046 -3.10387 D13 1.15886 0.00004 0.00000 0.00033 0.00033 1.15919 D14 -3.10433 0.00004 0.00000 0.00046 0.00046 -3.10387 D15 -0.95936 0.00008 0.00000 0.00038 0.00038 -0.95897 D16 -3.10063 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D17 0.62694 -0.00012 0.00000 -0.00185 -0.00185 0.62509 D18 -1.19341 -0.00009 0.00000 -0.00141 -0.00141 -1.19483 D19 -0.31465 0.00000 0.00000 -0.00036 -0.00036 -0.31502 D20 -2.87027 -0.00002 0.00000 -0.00064 -0.00064 -2.87091 D21 1.59256 0.00001 0.00000 -0.00020 -0.00020 1.59236 D22 0.95920 -0.00008 0.00000 -0.00011 -0.00011 0.95909 D23 3.10406 -0.00004 0.00000 -0.00008 -0.00008 3.10399 D24 -1.15910 -0.00004 0.00000 0.00004 0.00004 -1.15906 D25 3.10407 -0.00004 0.00000 -0.00008 -0.00008 3.10399 D26 -1.03426 0.00000 0.00000 -0.00005 -0.00005 -1.03430 D27 0.98576 0.00001 0.00000 0.00007 0.00007 0.98583 D28 -1.15911 -0.00004 0.00000 0.00004 0.00004 -1.15906 D29 0.98575 0.00001 0.00000 0.00008 0.00008 0.98583 D30 3.00577 0.00001 0.00000 0.00019 0.00019 3.00597 D31 -1.59246 -0.00001 0.00000 0.00008 0.00008 -1.59238 D32 1.19347 0.00009 0.00000 0.00133 0.00133 1.19479 D33 2.87023 0.00004 0.00000 0.00061 0.00061 2.87084 D34 -0.62703 0.00014 0.00000 0.00185 0.00185 -0.62517 D35 0.31493 -0.00002 0.00000 0.00013 0.00013 0.31506 D36 3.10086 0.00008 0.00000 0.00137 0.00137 3.10223 D37 -1.19343 -0.00009 0.00000 -0.00140 -0.00140 -1.19484 D38 -3.10062 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D39 0.62693 -0.00012 0.00000 -0.00185 -0.00185 0.62509 D40 1.59251 0.00001 0.00000 -0.00017 -0.00017 1.59234 D41 -0.31468 0.00000 0.00000 -0.00035 -0.00035 -0.31503 D42 -2.87031 -0.00002 0.00000 -0.00062 -0.00062 -2.87093 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003368 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-2.023577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982528 -1.206325 0.235721 2 1 0 0.851203 -1.278737 1.299453 3 1 0 1.296253 -2.125750 -0.226895 4 6 0 1.406159 0.000068 -0.307706 5 1 0 1.776372 0.000119 -1.317864 6 6 0 0.982434 1.206391 0.235769 7 1 0 1.296048 2.125875 -0.226803 8 1 0 0.851025 1.278725 1.299490 9 6 0 -0.982429 -1.206405 -0.235672 10 1 0 -0.851109 -1.278812 -1.299405 11 1 0 -1.296070 -2.125855 0.226953 12 6 0 -1.406153 -0.000043 0.307751 13 1 0 -1.776347 -0.000015 1.317916 14 6 0 -0.982532 1.206308 -0.235740 15 1 0 -1.296212 2.125773 0.226825 16 1 0 -0.851138 1.278639 -1.299463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801454 0.000000 4 C 1.389302 2.127505 2.130191 0.000000 5 H 2.121160 3.056429 2.437221 1.075861 0.000000 6 C 2.412716 2.706383 3.378713 1.389288 2.121133 7 H 3.378725 3.757490 4.251626 2.130194 2.437205 8 H 2.706357 2.557462 3.757463 2.127490 3.056410 9 C 2.020710 2.392498 2.457166 2.676962 3.199660 10 H 2.392508 3.106755 2.545339 2.777456 2.922271 11 H 2.457158 2.545318 2.631752 3.479577 4.043034 12 C 2.676957 2.777442 3.479580 2.878869 3.573666 13 H 3.199644 2.922240 4.043027 3.573652 4.423703 14 C 3.147147 3.448891 4.036775 2.676945 3.199599 15 H 4.036783 4.165647 5.000219 3.479534 4.042926 16 H 3.448793 4.023991 4.165521 2.777358 2.922117 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 3.147147 4.036785 3.448790 0.000000 10 H 3.448895 4.165652 4.023992 1.074251 0.000000 11 H 4.036771 5.000218 4.165515 1.076002 1.801455 12 C 2.676941 3.479536 2.777345 1.389302 2.127504 13 H 3.199583 4.042917 2.922088 2.121160 3.056429 14 C 2.020745 2.457155 2.392510 2.412714 2.706377 15 H 2.457148 2.631653 2.545335 3.378724 3.757485 16 H 2.392519 2.545352 3.106753 2.706351 2.557452 11 12 13 14 15 11 H 0.000000 12 C 2.130193 0.000000 13 H 2.437225 1.075862 0.000000 14 C 3.378713 1.389288 2.121133 0.000000 15 H 4.251628 2.130195 2.437208 1.076001 0.000000 16 H 3.757458 2.127488 3.056410 1.074245 1.801466 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 -0.977212 1.206363 0.256660 2 1 0 -0.823157 1.278775 1.317338 3 1 0 -1.300726 2.125799 -0.199144 4 6 0 -1.412419 -0.000016 -0.277574 5 1 0 -1.804157 -0.000056 -1.279582 6 6 0 -0.977212 -1.206353 0.256718 7 1 0 -1.300686 -2.125827 -0.199035 8 1 0 -0.823080 -1.278687 1.317384 9 6 0 0.977212 1.206364 -0.256662 10 1 0 0.823168 1.278771 -1.317342 11 1 0 1.300714 2.125803 0.199143 12 6 0 1.412416 -0.000013 0.277578 13 1 0 1.804135 -0.000052 1.279593 14 6 0 0.977217 -1.206350 -0.256720 15 1 0 1.300686 -2.125825 0.199034 16 1 0 0.823095 -1.278680 -1.317388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896040 4.0334795 2.4711717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453370720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000056 0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322329 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039340 0.000046344 -0.000007899 2 1 -0.000006584 0.000025907 -0.000006990 3 1 0.000017883 0.000014852 0.000003643 4 6 0.000021654 0.000004240 -0.000017930 5 1 -0.000005140 -0.000002033 -0.000000537 6 6 -0.000028481 -0.000050782 -0.000010526 7 1 0.000019839 -0.000015296 0.000004614 8 1 -0.000006874 -0.000023175 -0.000004026 9 6 0.000039677 0.000046106 0.000007687 10 1 0.000007048 0.000025745 0.000007120 11 1 -0.000018380 0.000014884 -0.000003634 12 6 -0.000021864 0.000004408 0.000018305 13 1 0.000004785 -0.000002040 0.000000228 14 6 0.000028779 -0.000050936 0.000010374 15 1 -0.000020221 -0.000015239 -0.000004573 16 1 0.000007220 -0.000022986 0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050936 RMS 0.000021119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071453 RMS 0.000020278 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00777 0.01162 0.02105 0.02402 Eigenvalues --- 0.02500 0.03557 0.04529 0.05175 0.06037 Eigenvalues --- 0.06167 0.06230 0.07047 0.07107 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08346 0.08549 Eigenvalues --- 0.09248 0.10271 0.11517 0.14752 0.15111 Eigenvalues --- 0.16387 0.16975 0.22075 0.36483 0.36491 Eigenvalues --- 0.36697 0.36698 0.36698 0.36756 0.36865 Eigenvalues --- 0.36866 0.36868 0.36889 0.44380 0.47943 Eigenvalues --- 0.48867 0.49758 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 0.62232 -0.61393 0.11186 0.11183 -0.11004 A12 R14 R6 R12 R3 1 -0.11002 -0.09111 -0.09110 0.08928 0.08927 RFO step: Lambda0=1.619384009D-09 Lambda=-3.37891985D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041042 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81859 -0.00002 0.00000 -0.00028 -0.00028 3.81831 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00049 -0.00049 3.81816 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A2 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07489 A3 1.68315 -0.00001 0.00000 -0.00010 -0.00010 1.68305 A4 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A6 1.77756 0.00001 0.00000 -0.00001 -0.00001 1.77756 A7 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A8 2.10363 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07708 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77753 0.00001 0.00000 -0.00003 -0.00003 1.77750 A13 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75529 A15 1.68313 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A16 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A17 1.75502 0.00001 0.00000 0.00029 0.00029 1.75531 A18 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A19 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A20 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07489 A21 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A22 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A23 2.10362 -0.00003 0.00000 -0.00051 -0.00051 2.10311 A24 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A25 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77750 A26 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A27 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68311 A28 2.07708 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A29 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07485 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 2.87083 0.00000 0.00000 0.00026 0.00026 2.87109 D2 -0.62517 0.00000 0.00000 0.00037 0.00037 -0.62480 D3 0.31505 0.00001 0.00000 0.00038 0.00038 0.31543 D4 3.10223 0.00001 0.00000 0.00049 0.00049 3.10272 D5 -1.59240 0.00000 0.00000 0.00009 0.00009 -1.59231 D6 1.19478 -0.00001 0.00000 0.00020 0.00020 1.19498 D7 -3.00582 -0.00002 0.00000 -0.00077 -0.00077 -3.00660 D8 -0.98570 -0.00001 0.00000 -0.00059 -0.00059 -0.98629 D9 1.15919 -0.00002 0.00000 -0.00060 -0.00060 1.15859 D10 -0.98570 -0.00001 0.00000 -0.00058 -0.00058 -0.98629 D11 1.03442 0.00001 0.00000 -0.00040 -0.00040 1.03402 D12 -3.10387 -0.00001 0.00000 -0.00042 -0.00042 -3.10429 D13 1.15919 -0.00002 0.00000 -0.00060 -0.00060 1.15859 D14 -3.10387 -0.00001 0.00000 -0.00042 -0.00042 -3.10429 D15 -0.95897 -0.00003 0.00000 -0.00044 -0.00044 -0.95941 D16 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D17 0.62509 0.00000 0.00000 -0.00046 -0.00046 0.62463 D18 -1.19483 0.00001 0.00000 -0.00034 -0.00034 -1.19517 D19 -0.31502 -0.00001 0.00000 -0.00056 -0.00056 -0.31558 D20 -2.87091 0.00000 0.00000 -0.00035 -0.00035 -2.87127 D21 1.59236 0.00001 0.00000 -0.00024 -0.00024 1.59212 D22 0.95909 0.00003 0.00000 0.00071 0.00071 0.95981 D23 3.10399 0.00001 0.00000 0.00074 0.00074 3.10473 D24 -1.15906 0.00002 0.00000 0.00092 0.00092 -1.15814 D25 3.10399 0.00001 0.00000 0.00074 0.00074 3.10473 D26 -1.03430 -0.00001 0.00000 0.00077 0.00077 -1.03354 D27 0.98583 0.00001 0.00000 0.00094 0.00094 0.98678 D28 -1.15906 0.00002 0.00000 0.00092 0.00092 -1.15814 D29 0.98583 0.00001 0.00000 0.00094 0.00094 0.98677 D30 3.00597 0.00002 0.00000 0.00112 0.00112 3.00709 D31 -1.59238 -0.00001 0.00000 0.00007 0.00007 -1.59231 D32 1.19479 -0.00001 0.00000 0.00019 0.00019 1.19498 D33 2.87084 0.00000 0.00000 0.00024 0.00024 2.87109 D34 -0.62517 0.00000 0.00000 0.00037 0.00037 -0.62480 D35 0.31506 0.00001 0.00000 0.00037 0.00037 0.31543 D36 3.10223 0.00001 0.00000 0.00049 0.00049 3.10272 D37 -1.19484 0.00001 0.00000 -0.00033 -0.00033 -1.19517 D38 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D39 0.62509 0.00000 0.00000 -0.00046 -0.00046 0.62463 D40 1.59234 0.00001 0.00000 -0.00022 -0.00022 1.59212 D41 -0.31503 -0.00001 0.00000 -0.00055 -0.00055 -0.31558 D42 -2.87093 0.00000 0.00000 -0.00034 -0.00034 -2.87126 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001613 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.681419D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.89 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4374 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5556 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8469 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1792 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5288 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1778 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8448 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4364 -DE/DX = 0.0 ! ! A16 A(1,9,10) 96.4381 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5551 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8467 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8144 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8899 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0067 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1792 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5287 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1778 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8446 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5524 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.437 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0082 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4866 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8199 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7447 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2376 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.456 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.221 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4766 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.4169 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4766 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 59.2678 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.8387 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 66.4169 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8387 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9452 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7431 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8149 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4585 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0493 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4913 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2353 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9521 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8454 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4093 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8454 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2613 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4841 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4094 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4839 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2293 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2364 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4566 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4872 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8198 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0516 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7446 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7431 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8147 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2342 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0498 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982528 -1.206325 0.235721 2 1 0 0.851203 -1.278737 1.299453 3 1 0 1.296253 -2.125750 -0.226895 4 6 0 1.406159 0.000068 -0.307706 5 1 0 1.776372 0.000119 -1.317864 6 6 0 0.982434 1.206391 0.235769 7 1 0 1.296048 2.125875 -0.226803 8 1 0 0.851025 1.278725 1.299490 9 6 0 -0.982429 -1.206405 -0.235672 10 1 0 -0.851109 -1.278812 -1.299405 11 1 0 -1.296070 -2.125855 0.226953 12 6 0 -1.406153 -0.000043 0.307751 13 1 0 -1.776347 -0.000015 1.317916 14 6 0 -0.982532 1.206308 -0.235740 15 1 0 -1.296212 2.125773 0.226825 16 1 0 -0.851138 1.278639 -1.299463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801454 0.000000 4 C 1.389302 2.127505 2.130191 0.000000 5 H 2.121160 3.056429 2.437221 1.075861 0.000000 6 C 2.412716 2.706383 3.378713 1.389288 2.121133 7 H 3.378725 3.757490 4.251626 2.130194 2.437205 8 H 2.706357 2.557462 3.757463 2.127490 3.056410 9 C 2.020710 2.392498 2.457166 2.676962 3.199660 10 H 2.392508 3.106755 2.545339 2.777456 2.922271 11 H 2.457158 2.545318 2.631752 3.479577 4.043034 12 C 2.676957 2.777442 3.479580 2.878869 3.573666 13 H 3.199644 2.922240 4.043027 3.573652 4.423703 14 C 3.147147 3.448891 4.036775 2.676945 3.199599 15 H 4.036783 4.165647 5.000219 3.479534 4.042926 16 H 3.448793 4.023991 4.165521 2.777358 2.922117 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 3.147147 4.036785 3.448790 0.000000 10 H 3.448895 4.165652 4.023992 1.074251 0.000000 11 H 4.036771 5.000218 4.165515 1.076002 1.801455 12 C 2.676941 3.479536 2.777345 1.389302 2.127504 13 H 3.199583 4.042917 2.922088 2.121160 3.056429 14 C 2.020745 2.457155 2.392510 2.412714 2.706377 15 H 2.457148 2.631653 2.545335 3.378724 3.757485 16 H 2.392519 2.545352 3.106753 2.706351 2.557452 11 12 13 14 15 11 H 0.000000 12 C 2.130193 0.000000 13 H 2.437225 1.075862 0.000000 14 C 3.378713 1.389288 2.121133 0.000000 15 H 4.251628 2.130195 2.437208 1.076001 0.000000 16 H 3.757458 2.127488 3.056410 1.074245 1.801466 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 -0.977212 1.206363 0.256660 2 1 0 -0.823157 1.278775 1.317338 3 1 0 -1.300726 2.125799 -0.199144 4 6 0 -1.412419 -0.000016 -0.277574 5 1 0 -1.804157 -0.000056 -1.279582 6 6 0 -0.977212 -1.206353 0.256718 7 1 0 -1.300686 -2.125827 -0.199035 8 1 0 -0.823080 -1.278687 1.317384 9 6 0 0.977212 1.206364 -0.256662 10 1 0 0.823168 1.278771 -1.317342 11 1 0 1.300714 2.125803 0.199143 12 6 0 1.412416 -0.000013 0.277578 13 1 0 1.804135 -0.000052 1.279593 14 6 0 0.977217 -1.206350 -0.256720 15 1 0 1.300686 -2.125825 0.199034 16 1 0 0.823095 -1.278680 -1.317388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896040 4.0334795 2.4711717 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372925 0.397062 0.387630 0.438470 -0.042395 -0.112722 2 H 0.397062 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471787 -0.044486 -0.002380 0.003382 4 C 0.438470 -0.049697 -0.044486 5.303583 0.407693 0.438494 5 H -0.042395 0.002274 -0.002380 0.407693 0.468773 -0.042399 6 C -0.112722 0.000558 0.003382 0.438494 -0.042399 5.372943 7 H 0.003382 -0.000042 -0.000062 -0.044486 -0.002379 0.387631 8 H 0.000558 0.001850 -0.000042 -0.049699 0.002274 0.397064 9 C 0.093360 -0.020980 -0.010549 -0.055773 0.000219 -0.018448 10 H -0.020979 0.000957 -0.000563 -0.006375 0.000397 0.000460 11 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 12 C -0.055774 -0.006376 0.001084 -0.052701 0.000010 -0.055774 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C -0.018448 0.000460 0.000187 -0.055773 0.000218 0.093317 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010548 16 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020978 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093360 -0.020979 -0.010549 -0.055774 2 H -0.000042 0.001850 -0.020980 0.000957 -0.000563 -0.006376 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000291 0.001084 4 C -0.044486 -0.049699 -0.055773 -0.006375 0.001084 -0.052701 5 H -0.002379 0.002274 0.000219 0.000397 -0.000016 0.000010 6 C 0.387631 0.397064 -0.018448 0.000460 0.000187 -0.055774 7 H 0.471779 -0.024085 0.000187 -0.000011 0.000000 0.001084 8 H -0.024085 0.474370 0.000460 -0.000005 -0.000011 -0.006377 9 C 0.000187 0.000460 5.372925 0.397061 0.387630 0.438470 10 H -0.000011 -0.000005 0.397061 0.474376 -0.024086 -0.049698 11 H 0.000000 -0.000011 0.387630 -0.024086 0.471787 -0.044486 12 C 0.001084 -0.006377 0.438470 -0.049698 -0.044486 5.303585 13 H -0.000016 0.000397 -0.042396 0.002274 -0.002380 0.407693 14 C -0.010548 -0.020978 -0.112723 0.000558 0.003382 0.438494 15 H -0.000291 -0.000563 0.003382 -0.000042 -0.000062 -0.044485 16 H -0.000563 0.000957 0.000558 0.001851 -0.000042 -0.049700 13 14 15 16 1 C 0.000219 -0.018448 0.000187 0.000460 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055773 0.001084 -0.006377 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093317 -0.010548 -0.020978 7 H -0.000016 -0.010548 -0.000291 -0.000563 8 H 0.000397 -0.020978 -0.000563 0.000957 9 C -0.042396 -0.112723 0.003382 0.000558 10 H 0.002274 0.000558 -0.000042 0.001851 11 H -0.002380 0.003382 -0.000062 -0.000042 12 C 0.407693 0.438494 -0.044485 -0.049700 13 H 0.468773 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372942 0.387631 0.397064 15 H -0.002379 0.387631 0.471778 -0.024085 16 H 0.002274 0.397064 -0.024085 0.474370 Mulliken charges: 1 1 C -0.433384 2 H 0.223826 3 H 0.218415 4 C -0.225049 5 H 0.207328 6 C -0.433384 7 H 0.218420 8 H 0.223828 9 C -0.433384 10 H 0.223825 11 H 0.218416 12 C -0.225049 13 H 0.207327 14 C -0.433383 15 H 0.218420 16 H 0.223828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 6 C 0.008864 9 C 0.008857 12 C -0.017722 14 C 0.008865 Electronic spatial extent (au): = 569.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6965 YYYY= -308.3043 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= 13.2320 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317453370720D+02 E-N=-1.001830677120D+03 KE= 2.312257388166D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RHF|3-21G|C6H10|AM5713|27-Jan-2016| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity int egral=grid=ultrafine||Chair TS Frozen Coordinate Method Derivative||0, 1|C,0.9825283179,-1.2063248218,0.2357213284|H,0.8512025766,-1.27873745 77,1.299452719|H,1.2962533525,-2.1257503236,-0.2268947247|C,1.40615916 17,0.0000684379,-0.307705701|H,1.7763723515,0.000118729,-1.317863924|C ,0.9824344652,1.2063908075,0.2357690844|H,1.2960484389,2.1258752948,-0 .22680296|H,0.8510253652,1.2787246395,1.2994897949|C,-0.9824292847,-1. 2064054647,-0.2356720606|H,-0.8511093967,-1.2788122444,-1.2994047484|H ,-1.2960701829,-2.1258548609,0.2269529224|C,-1.4061526384,-0.000043280 1,0.3077507921|H,-1.7763465521,-0.0000145703,1.3179164087|C,-0.9825315 502,1.2063081544,-0.235739834|H,-1.2962124586,2.1257728806,0.226825258 3|H,-0.851138376,1.2786393699,-1.2994628554||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6193223|RMSD=2.469e-009|RMSF=2.112e-005|Dipole=0.000 0015,0.0000418,-0.0000008|Quadrupole=-4.0864478,2.4723169,1.6141308,-0 .0002742,-1.3843802,-0.0000603|PG=C01 [X(C6H10)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 12:34:01 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.chk" -------------------------------------------- Chair TS Frozen Coordinate Method Derivative -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9825283179,-1.2063248218,0.2357213284 H,0,0.8512025766,-1.2787374577,1.299452719 H,0,1.2962533525,-2.1257503236,-0.2268947247 C,0,1.4061591617,0.0000684379,-0.307705701 H,0,1.7763723515,0.000118729,-1.317863924 C,0,0.9824344652,1.2063908075,0.2357690844 H,0,1.2960484389,2.1258752948,-0.22680296 H,0,0.8510253652,1.2787246395,1.2994897949 C,0,-0.9824292847,-1.2064054647,-0.2356720606 H,0,-0.8511093967,-1.2788122444,-1.2994047484 H,0,-1.2960701829,-2.1258548609,0.2269529224 C,0,-1.4061526384,-0.0000432801,0.3077507921 H,0,-1.7763465521,-0.0000145703,1.3179164087 C,0,-0.9825315502,1.2063081544,-0.235739834 H,0,-1.2962124586,2.1257728806,0.2268252583 H,0,-0.851138376,1.2786393699,-1.2994628554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.89 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.4374 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0065 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5556 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8469 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1792 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5288 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1778 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.008 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8448 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5528 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4364 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 96.4381 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5551 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8467 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8144 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8899 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0067 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1792 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5287 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1778 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8446 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5524 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.437 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0082 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8901 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4866 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8199 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0512 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7447 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2376 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.456 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.221 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4766 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 66.4169 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4766 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 59.2678 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -177.8387 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 66.4169 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -177.8387 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9452 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7431 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8149 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4585 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0493 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4913 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2353 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9521 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8454 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.4093 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8454 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2613 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4841 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4094 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4839 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2293 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2364 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4566 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4872 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8198 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0516 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7446 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4591 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7431 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8147 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2342 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0498 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4919 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 0.982528 -1.206325 0.235721 2 1 0 0.851203 -1.278737 1.299453 3 1 0 1.296253 -2.125750 -0.226895 4 6 0 1.406159 0.000068 -0.307706 5 1 0 1.776372 0.000119 -1.317864 6 6 0 0.982434 1.206391 0.235769 7 1 0 1.296048 2.125875 -0.226803 8 1 0 0.851025 1.278725 1.299490 9 6 0 -0.982429 -1.206405 -0.235672 10 1 0 -0.851109 -1.278812 -1.299405 11 1 0 -1.296070 -2.125855 0.226953 12 6 0 -1.406153 -0.000043 0.307751 13 1 0 -1.776347 -0.000015 1.317916 14 6 0 -0.982532 1.206308 -0.235740 15 1 0 -1.296212 2.125773 0.226825 16 1 0 -0.851138 1.278639 -1.299463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801454 0.000000 4 C 1.389302 2.127505 2.130191 0.000000 5 H 2.121160 3.056429 2.437221 1.075861 0.000000 6 C 2.412716 2.706383 3.378713 1.389288 2.121133 7 H 3.378725 3.757490 4.251626 2.130194 2.437205 8 H 2.706357 2.557462 3.757463 2.127490 3.056410 9 C 2.020710 2.392498 2.457166 2.676962 3.199660 10 H 2.392508 3.106755 2.545339 2.777456 2.922271 11 H 2.457158 2.545318 2.631752 3.479577 4.043034 12 C 2.676957 2.777442 3.479580 2.878869 3.573666 13 H 3.199644 2.922240 4.043027 3.573652 4.423703 14 C 3.147147 3.448891 4.036775 2.676945 3.199599 15 H 4.036783 4.165647 5.000219 3.479534 4.042926 16 H 3.448793 4.023991 4.165521 2.777358 2.922117 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801466 0.000000 9 C 3.147147 4.036785 3.448790 0.000000 10 H 3.448895 4.165652 4.023992 1.074251 0.000000 11 H 4.036771 5.000218 4.165515 1.076002 1.801455 12 C 2.676941 3.479536 2.777345 1.389302 2.127504 13 H 3.199583 4.042917 2.922088 2.121160 3.056429 14 C 2.020745 2.457155 2.392510 2.412714 2.706377 15 H 2.457148 2.631653 2.545335 3.378724 3.757485 16 H 2.392519 2.545352 3.106753 2.706351 2.557452 11 12 13 14 15 11 H 0.000000 12 C 2.130193 0.000000 13 H 2.437225 1.075862 0.000000 14 C 3.378713 1.389288 2.121133 0.000000 15 H 4.251628 2.130195 2.437208 1.076001 0.000000 16 H 3.757458 2.127488 3.056410 1.074245 1.801466 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 -0.977212 1.206363 0.256660 2 1 0 -0.823157 1.278775 1.317338 3 1 0 -1.300726 2.125799 -0.199144 4 6 0 -1.412419 -0.000016 -0.277574 5 1 0 -1.804157 -0.000056 -1.279582 6 6 0 -0.977212 -1.206353 0.256718 7 1 0 -1.300686 -2.125827 -0.199035 8 1 0 -0.823080 -1.278687 1.317384 9 6 0 0.977212 1.206364 -0.256662 10 1 0 0.823168 1.278771 -1.317342 11 1 0 1.300714 2.125803 0.199143 12 6 0 1.412416 -0.000013 0.277578 13 1 0 1.804135 -0.000052 1.279593 14 6 0 0.977217 -1.206350 -0.256720 15 1 0 1.300686 -2.125825 0.199034 16 1 0 0.823095 -1.278680 -1.317388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896040 4.0334795 2.4711717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453370720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate_derivative.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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322329 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.04D-12 8.22D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.31D-12 3.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-14 7.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372925 0.397062 0.387630 0.438470 -0.042395 -0.112722 2 H 0.397062 0.474376 -0.024086 -0.049697 0.002274 0.000558 3 H 0.387630 -0.024086 0.471787 -0.044486 -0.002380 0.003382 4 C 0.438470 -0.049697 -0.044486 5.303583 0.407693 0.438494 5 H -0.042395 0.002274 -0.002380 0.407693 0.468773 -0.042399 6 C -0.112722 0.000558 0.003382 0.438494 -0.042399 5.372943 7 H 0.003382 -0.000042 -0.000062 -0.044486 -0.002379 0.387631 8 H 0.000558 0.001850 -0.000042 -0.049699 0.002274 0.397064 9 C 0.093360 -0.020980 -0.010549 -0.055773 0.000219 -0.018448 10 H -0.020979 0.000957 -0.000563 -0.006375 0.000397 0.000460 11 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 12 C -0.055774 -0.006376 0.001084 -0.052701 0.000010 -0.055774 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C -0.018448 0.000460 0.000187 -0.055773 0.000218 0.093317 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010548 16 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020978 7 8 9 10 11 12 1 C 0.003382 0.000558 0.093360 -0.020979 -0.010549 -0.055774 2 H -0.000042 0.001850 -0.020980 0.000957 -0.000563 -0.006376 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000291 0.001084 4 C -0.044486 -0.049699 -0.055773 -0.006375 0.001084 -0.052701 5 H -0.002379 0.002274 0.000219 0.000397 -0.000016 0.000010 6 C 0.387631 0.397064 -0.018448 0.000460 0.000187 -0.055774 7 H 0.471779 -0.024085 0.000187 -0.000011 0.000000 0.001084 8 H -0.024085 0.474370 0.000460 -0.000005 -0.000011 -0.006377 9 C 0.000187 0.000460 5.372925 0.397061 0.387630 0.438470 10 H -0.000011 -0.000005 0.397061 0.474376 -0.024086 -0.049698 11 H 0.000000 -0.000011 0.387630 -0.024086 0.471787 -0.044486 12 C 0.001084 -0.006377 0.438470 -0.049698 -0.044486 5.303585 13 H -0.000016 0.000397 -0.042396 0.002274 -0.002380 0.407693 14 C -0.010548 -0.020978 -0.112723 0.000558 0.003382 0.438494 15 H -0.000291 -0.000563 0.003382 -0.000042 -0.000062 -0.044485 16 H -0.000563 0.000957 0.000558 0.001851 -0.000042 -0.049700 13 14 15 16 1 C 0.000219 -0.018448 0.000187 0.000460 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055773 0.001084 -0.006377 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093317 -0.010548 -0.020978 7 H -0.000016 -0.010548 -0.000291 -0.000563 8 H 0.000397 -0.020978 -0.000563 0.000957 9 C -0.042396 -0.112723 0.003382 0.000558 10 H 0.002274 0.000558 -0.000042 0.001851 11 H -0.002380 0.003382 -0.000062 -0.000042 12 C 0.407693 0.438494 -0.044485 -0.049700 13 H 0.468773 -0.042400 -0.002379 0.002274 14 C -0.042400 5.372942 0.387631 0.397064 15 H -0.002379 0.387631 0.471778 -0.024085 16 H 0.002274 0.397064 -0.024085 0.474370 Mulliken charges: 1 1 C -0.433384 2 H 0.223826 3 H 0.218415 4 C -0.225049 5 H 0.207328 6 C -0.433384 7 H 0.218420 8 H 0.223828 9 C -0.433384 10 H 0.223825 11 H 0.218416 12 C -0.225049 13 H 0.207327 14 C -0.433383 15 H 0.218420 16 H 0.223828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 6 C 0.008864 9 C 0.008857 12 C -0.017722 14 C 0.008865 APT charges: 1 1 C 0.084235 2 H -0.009715 3 H 0.017986 4 C -0.212414 5 H 0.027392 6 C 0.084224 7 H 0.018001 8 H -0.009710 9 C 0.084236 10 H -0.009715 11 H 0.017987 12 C -0.212416 13 H 0.027393 14 C 0.084225 15 H 0.018001 16 H -0.009709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092506 4 C -0.185022 6 C 0.092515 9 C 0.092508 12 C -0.185024 14 C 0.092517 Electronic spatial extent (au): = 569.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= -0.0001 XZZ= 0.0001 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6965 YYYY= -308.3043 ZZZZ= -86.4890 XXXY= -0.0001 XXXZ= 13.2320 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6497 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4665 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317453370720D+02 E-N=-1.001830677110D+03 KE= 2.312257388124D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.878 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 --- -817.8857 -0.0009 -0.0009 -0.0008 2.2189 5.6879 Low frequencies --- 8.2261 209.6305 395.8868 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397148 2.5533933 0.4529707 Diagonal vibrational hyperpolarizability: -0.0005542 0.0065835 -0.0001844 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 -- -817.8857 209.6305 395.8868 Red. masses -- 9.8846 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8314 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9659 Depolar (P) -- 0.2497 0.3629 0.3829 Depolar (U) -- 0.3996 0.5326 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1646 421.9368 496.9459 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2348 0.0000 3.8874 Depolar (P) -- 0.7500 0.7437 0.5427 Depolar (U) -- 0.8571 0.8530 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9400 574.7042 876.1772 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5282 Raman Activ -- 0.0000 36.1810 0.0002 Depolar (P) -- 0.7460 0.7495 0.7231 Depolar (U) -- 0.8546 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6059 905.2724 909.6207 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0030 30.1265 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7227 0.2892 0.7500 Depolar (U) -- 0.8390 0.4486 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 16 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0838 1087.1321 1097.1581 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5093 0.0000 38.4070 Raman Activ -- 0.0000 36.3222 0.0000 Depolar (P) -- 0.4718 0.1277 0.6868 Depolar (U) -- 0.6411 0.2266 0.8143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 11 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3643 1135.2430 1137.1403 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3472 2.7743 Raman Activ -- 3.5511 0.0000 0.0000 Depolar (P) -- 0.7500 0.6920 0.2686 Depolar (U) -- 0.8571 0.8180 0.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8664 1221.8331 1247.2804 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9702 12.5490 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0301 1367.9134 1391.3992 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2124 2.9451 0.0000 Raman Activ -- 0.0000 0.0000 23.8415 Depolar (P) -- 0.7474 0.5314 0.2107 Depolar (U) -- 0.8554 0.6940 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9854 1414.2537 1575.2774 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1724 4.9036 Raman Activ -- 26.1234 0.0004 0.0000 Depolar (P) -- 0.7500 0.7500 0.1200 Depolar (U) -- 0.8571 0.8571 0.2143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9842 1677.7044 1679.4371 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4858 Raman Activ -- 18.3052 0.0000 0.0000 Depolar (P) -- 0.7500 0.1463 0.7474 Depolar (U) -- 0.8571 0.2552 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7085 1731.9573 3299.1169 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9790 Raman Activ -- 18.7659 3.3484 0.0230 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 3 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.33 0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 8 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.33 0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6208 3303.9074 3305.9897 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0088 0.0010 42.1604 Raman Activ -- 48.6299 148.5632 0.0030 Depolar (P) -- 0.7500 0.2705 0.4262 Depolar (U) -- 0.8571 0.4258 0.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.05 -0.02 -0.33 3 1 -0.11 0.31 -0.16 -0.10 0.29 -0.15 0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.33 0.04 -0.01 0.23 0.06 -0.02 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.05 -0.02 0.33 11 1 -0.11 -0.31 -0.16 0.10 0.30 0.15 -0.11 -0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7662 3319.3610 3372.4045 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6182 0.0000 6.2182 Raman Activ -- 0.0001 320.6442 0.0018 Depolar (P) -- 0.2211 0.1409 0.5865 Depolar (U) -- 0.3622 0.2470 0.7394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0249 3378.4051 3382.9183 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0009 43.3164 Raman Activ -- 124.7309 93.3470 0.0018 Depolar (P) -- 0.6440 0.7500 0.7499 Depolar (U) -- 0.7834 0.8571 0.8571 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 0.06 0.03 0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 3 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 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 0.10 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 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 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - 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 -- 393.22373 447.44028 730.31802 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58960 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.1 (Joules/Mol) 95.76866 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.56 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818657D-57 -57.086898 -131.447440 Total V=0 0.129400D+14 13.111933 30.191342 Vib (Bot) 0.218280D-69 -69.660985 -160.400346 Vib (Bot) 1 0.947599D+00 -0.023375 -0.053824 Vib (Bot) 2 0.451572D+00 -0.345273 -0.795021 Vib (Bot) 3 0.419171D+00 -0.377609 -0.869477 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331622D+00 -0.479357 -1.103760 Vib (Bot) 6 0.303511D+00 -0.517825 -1.192337 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345021D+01 0.537846 1.238436 Vib (V=0) 1 0.157142D+01 0.196293 0.451981 Vib (V=0) 2 0.117373D+01 0.069570 0.160190 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039341 0.000046343 -0.000007899 2 1 -0.000006584 0.000025907 -0.000006990 3 1 0.000017883 0.000014852 0.000003643 4 6 0.000021654 0.000004241 -0.000017930 5 1 -0.000005140 -0.000002033 -0.000000537 6 6 -0.000028480 -0.000050782 -0.000010526 7 1 0.000019839 -0.000015296 0.000004614 8 1 -0.000006874 -0.000023175 -0.000004026 9 6 0.000039678 0.000046105 0.000007687 10 1 0.000007048 0.000025745 0.000007120 11 1 -0.000018380 0.000014884 -0.000003634 12 6 -0.000021864 0.000004409 0.000018305 13 1 0.000004785 -0.000002040 0.000000228 14 6 0.000028778 -0.000050936 0.000010374 15 1 -0.000020221 -0.000015239 -0.000004573 16 1 0.000007220 -0.000022986 0.000004144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050936 RMS 0.000021119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071454 RMS 0.000020278 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 -0.55169 0.55169 0.14749 0.14749 -0.14748 R14 D38 D16 D36 D4 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036864 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R4 3.81859 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A3 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A8 2.10363 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07708 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77753 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.75498 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A16 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A17 1.75502 0.00001 0.00000 0.00027 0.00027 1.75528 A18 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A19 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A20 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A21 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A22 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A23 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A24 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A25 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A26 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A27 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A28 2.07708 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 D1 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D2 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D3 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D4 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D5 -1.59240 0.00000 0.00000 0.00015 0.00015 -1.59224 D6 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 -3.00582 -0.00002 0.00000 -0.00108 -0.00108 -3.00690 D8 -0.98570 -0.00001 0.00000 -0.00094 -0.00094 -0.98664 D9 1.15919 -0.00002 0.00000 -0.00080 -0.00080 1.15839 D10 -0.98570 -0.00001 0.00000 -0.00094 -0.00094 -0.98664 D11 1.03442 0.00001 0.00000 -0.00080 -0.00080 1.03362 D12 -3.10387 -0.00001 0.00000 -0.00066 -0.00066 -3.10453 D13 1.15919 -0.00002 0.00000 -0.00080 -0.00080 1.15839 D14 -3.10387 -0.00001 0.00000 -0.00066 -0.00066 -3.10453 D15 -0.95897 -0.00003 0.00000 -0.00053 -0.00053 -0.95950 D16 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D17 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D18 -1.19483 0.00001 0.00000 -0.00005 -0.00005 -1.19487 D19 -0.31502 -0.00001 0.00000 -0.00055 -0.00055 -0.31556 D20 -2.87091 0.00000 0.00000 -0.00012 -0.00012 -2.87103 D21 1.59236 0.00001 0.00000 -0.00011 -0.00011 1.59224 D22 0.95909 0.00003 0.00000 0.00041 0.00041 0.95950 D23 3.10399 0.00001 0.00000 0.00055 0.00055 3.10453 D24 -1.15906 0.00002 0.00000 0.00067 0.00067 -1.15839 D25 3.10399 0.00001 0.00000 0.00055 0.00055 3.10453 D26 -1.03430 -0.00001 0.00000 0.00069 0.00069 -1.03362 D27 0.98583 0.00001 0.00000 0.00081 0.00081 0.98664 D28 -1.15906 0.00002 0.00000 0.00067 0.00067 -1.15839 D29 0.98583 0.00001 0.00000 0.00081 0.00081 0.98664 D30 3.00597 0.00002 0.00000 0.00093 0.00093 3.00690 D31 -1.59238 -0.00001 0.00000 0.00013 0.00013 -1.59224 D32 1.19479 -0.00001 0.00000 0.00008 0.00008 1.19487 D33 2.87084 0.00000 0.00000 0.00019 0.00019 2.87103 D34 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D35 0.31506 0.00001 0.00000 0.00051 0.00051 0.31556 D36 3.10223 0.00001 0.00000 0.00045 0.00045 3.10268 D37 -1.19484 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D38 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D39 0.62509 0.00000 0.00000 -0.00005 -0.00005 0.62503 D40 1.59234 0.00001 0.00000 -0.00009 -0.00009 1.59224 D41 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D42 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.488301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.89 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4374 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5556 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8469 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1792 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5288 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1778 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.008 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8448 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5528 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4364 -DE/DX = 0.0 ! ! A16 A(1,9,10) 96.4381 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5551 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8467 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8144 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8899 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0067 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1792 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5287 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1778 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8446 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5524 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.437 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0082 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4866 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8199 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0512 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7447 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2376 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.456 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.221 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4766 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.4169 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4766 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 59.2678 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.8387 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 66.4169 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8387 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9452 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7431 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8149 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4585 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0493 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.4913 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2353 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9521 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8454 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.4093 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8454 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2613 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4841 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4094 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4839 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2293 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2364 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4566 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4872 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8198 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0516 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7446 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7431 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8147 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2342 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0498 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RHF|3-21G|C6H10|AM5713|27-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch air TS Frozen Coordinate Method Derivative||0,1|C,0.9825283179,-1.2063 248218,0.2357213284|H,0.8512025766,-1.2787374577,1.299452719|H,1.29625 33525,-2.1257503236,-0.2268947247|C,1.4061591617,0.0000684379,-0.30770 5701|H,1.7763723515,0.000118729,-1.317863924|C,0.9824344652,1.20639080 75,0.2357690844|H,1.2960484389,2.1258752948,-0.22680296|H,0.8510253652 ,1.2787246395,1.2994897949|C,-0.9824292847,-1.2064054647,-0.2356720606 |H,-0.8511093967,-1.2788122444,-1.2994047484|H,-1.2960701829,-2.125854 8609,0.2269529224|C,-1.4061526384,-0.0000432801,0.3077507921|H,-1.7763 465521,-0.0000145703,1.3179164087|C,-0.9825315502,1.2063081544,-0.2357 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 12:34:09 2016.