Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7020. 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 04-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d ).chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44178 0.00155 -0.30621 H 1.80295 0.00026 -1.31978 C 1.08014 1.20692 0.25366 H 1.36145 2.12899 -0.22 H 0.89657 1.27407 1.30844 C 1.07015 -1.20926 0.25343 H 1.36038 -2.12945 -0.21882 H 0.90269 -1.27591 1.31121 C -1.44203 0.00231 0.30605 H -1.80431 0.00133 1.31922 C -1.0707 -1.20878 -0.25326 H -1.36186 -2.12887 0.21866 H -0.90272 -1.27585 -1.31101 C -1.07938 1.20745 -0.25361 H -1.36056 2.12972 0.21978 H -0.89435 1.27459 -1.30811 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.19D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3774 estimate D2E/DX2 ! ! R3 R(1,6) 1.3847 estimate D2E/DX2 ! ! R4 R(3,4) 1.0741 estimate D2E/DX2 ! ! R5 R(3,5) 1.0727 estimate D2E/DX2 ! ! R6 R(3,14) 2.2183 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.073 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3847 estimate D2E/DX2 ! ! R12 R(9,14) 1.3774 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0731 estimate D2E/DX2 ! ! R15 R(14,15) 1.0741 estimate D2E/DX2 ! ! R16 R(14,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1688 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0182 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0384 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2143 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.9595 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.3726 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.1307 estimate D2E/DX2 ! ! A8 A(4,3,14) 98.8536 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.3387 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.9241 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.6443 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6651 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9814 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.3141 estimate D2E/DX2 ! ! A15 A(8,6,11) 94.3117 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0233 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1671 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.0415 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6784 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.3449 estimate D2E/DX2 ! ! A21 A(6,11,13) 94.2824 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.9323 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.6553 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9545 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.3918 estimate D2E/DX2 ! ! A26 A(3,14,15) 98.8739 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.261 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.217 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.9741 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1285 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -13.7872 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -168.3309 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.2723 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.3062 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 27.1502 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.2466 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 14.6756 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 167.3279 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.0301 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 179.2168 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -28.1309 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.5111 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0245 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.8525 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.0827 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8379 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.3341 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.7307 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0822 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.7457 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.8105 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9706 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.726 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.1004 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.7038 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.5409 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.6327 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.0936 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.6617 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.8353 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.0942 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.6602 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.2873 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.4743 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 179.2287 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.1442 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.3343 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -13.7633 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -168.3454 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.213 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.3105 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 27.1073 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 1.441776 0.001549 -0.306210 2 1 0 1.802951 0.000263 -1.319778 3 6 0 1.080143 1.206920 0.253665 4 1 0 1.361449 2.128985 -0.220002 5 1 0 0.896569 1.274074 1.308438 6 6 0 1.070155 -1.209264 0.253426 7 1 0 1.360379 -2.129453 -0.218821 8 1 0 0.902692 -1.275911 1.311208 9 6 0 -1.442027 0.002307 0.306052 10 1 0 -1.804314 0.001333 1.319221 11 6 0 -1.070702 -1.208778 -0.253257 12 1 0 -1.361856 -2.128871 0.218659 13 1 0 -0.902721 -1.275852 -1.311010 14 6 0 -1.079385 1.207453 -0.253607 15 1 0 -1.360559 2.129720 0.219778 16 1 0 -0.894347 1.274594 -1.308112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377374 2.110496 0.000000 4 H 2.130697 2.436368 1.074103 0.000000 5 H 2.126889 3.058045 1.072732 1.811937 0.000000 6 C 1.384689 2.115400 2.416205 3.384213 2.703729 7 H 2.134345 2.437964 3.381296 4.258438 3.759206 8 H 2.130388 3.059604 2.704503 3.761433 2.549993 9 C 2.948081 3.629491 2.795564 3.557945 2.844504 10 H 3.630306 4.469528 3.302869 4.113170 2.985759 11 C 2.789308 3.295017 3.273944 4.130028 3.531799 12 H 3.560130 4.112907 4.134258 5.073278 4.227072 13 H 2.852726 2.991523 3.541768 4.231983 4.074442 14 C 2.795214 3.301801 2.218307 2.609218 2.519686 15 H 3.557928 4.112495 2.609546 2.757305 2.648007 16 H 2.842872 2.983198 2.518400 2.646239 3.170759 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810800 0.000000 9 C 2.789575 3.559967 2.853399 0.000000 10 H 3.296064 4.113527 2.993209 1.075995 0.000000 11 C 2.199999 2.599804 2.519195 1.384715 2.115477 12 H 2.600300 2.757163 2.655067 2.134475 2.438191 13 H 2.518756 2.653890 3.183637 2.130594 3.059770 14 C 3.273855 4.133836 3.541804 1.377355 2.110459 15 H 4.130172 5.073108 4.232239 2.130720 2.436335 16 H 3.530895 4.225858 4.073728 2.127015 3.058123 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810617 0.000000 14 C 2.416248 3.381403 2.704833 0.000000 15 H 3.384280 4.258592 3.761762 1.074117 0.000000 16 H 2.703879 3.759411 2.550462 1.072720 1.811917 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 1.441776 -0.001549 0.306210 2 1 0 1.802951 -0.000263 1.319778 3 6 0 1.080143 -1.206920 -0.253665 4 1 0 1.361449 -2.128985 0.220002 5 1 0 0.896569 -1.274074 -1.308438 6 6 0 1.070155 1.209264 -0.253426 7 1 0 1.360379 2.129453 0.218821 8 1 0 0.902692 1.275911 -1.311208 9 6 0 -1.442027 -0.002306 -0.306052 10 1 0 -1.804314 -0.001333 -1.319221 11 6 0 -1.070702 1.208778 0.253257 12 1 0 -1.361856 2.128871 -0.218659 13 1 0 -0.902721 1.275852 1.311010 14 6 0 -1.079385 -1.207453 0.253607 15 1 0 -1.360559 -2.129720 -0.219778 16 1 0 -0.894347 -1.274594 1.308112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601267 3.6459364 2.3228858 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 227.5170279126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614831820 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -- -11.17099 -11.17023 -11.16941 -11.16874 -11.15305 Alpha occ. eigenvalues -- -11.15303 -1.08910 -1.03978 -0.93944 -0.87977 Alpha occ. eigenvalues -- -0.75786 -0.74719 -0.65306 -0.63717 -0.60321 Alpha occ. eigenvalues -- -0.57916 -0.52964 -0.51289 -0.50400 -0.49588 Alpha occ. eigenvalues -- -0.47951 -0.30378 -0.29899 Alpha virt. eigenvalues -- 0.15594 0.17010 0.28185 0.28798 0.31332 Alpha virt. eigenvalues -- 0.31877 0.32714 0.32979 0.37690 0.38184 Alpha virt. eigenvalues -- 0.38739 0.38756 0.41742 0.53984 0.53994 Alpha virt. eigenvalues -- 0.58280 0.58686 0.87474 0.88058 0.88584 Alpha virt. eigenvalues -- 0.93195 0.98243 0.99747 1.06118 1.07132 Alpha virt. eigenvalues -- 1.07215 1.08283 1.11531 1.13291 1.18188 Alpha virt. eigenvalues -- 1.24180 1.30042 1.30363 1.31638 1.33914 Alpha virt. eigenvalues -- 1.34756 1.38098 1.40379 1.41040 1.43293 Alpha virt. eigenvalues -- 1.46205 1.51153 1.60746 1.64644 1.65786 Alpha virt. eigenvalues -- 1.75735 1.85988 1.97120 2.23042 2.26072 Alpha virt. eigenvalues -- 2.65661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271622 0.405809 0.447297 -0.046357 -0.051811 0.435328 2 H 0.405809 0.464015 -0.040992 -0.002131 0.002197 -0.040689 3 C 0.447297 -0.040992 5.301620 0.390076 0.397562 -0.105715 4 H -0.046357 -0.002131 0.390076 0.470378 -0.023548 0.003037 5 H -0.051811 0.002197 0.397562 -0.023548 0.468774 0.000539 6 C 0.435328 -0.040689 -0.105715 0.003037 0.000539 5.301283 7 H -0.046021 -0.002126 0.003065 -0.000058 -0.000015 0.389501 8 H -0.051639 0.002185 0.000635 -0.000016 0.001811 0.396631 9 C -0.037808 0.000026 -0.034873 0.000481 -0.003702 -0.036041 10 H 0.000026 0.000003 0.000104 -0.000007 0.000263 0.000156 11 C -0.036073 0.000154 -0.016722 0.000117 0.000312 0.104775 12 H 0.000505 -0.000007 0.000123 0.000000 -0.000005 -0.006827 13 H -0.003550 0.000257 0.000316 -0.000005 0.000002 -0.011753 14 C -0.034925 0.000105 0.087994 -0.005997 -0.011196 -0.016720 15 H 0.000481 -0.000007 -0.005979 -0.000050 -0.000241 0.000117 16 H -0.003721 0.000265 -0.011249 -0.000242 0.000504 0.000313 7 8 9 10 11 12 1 C -0.046021 -0.051639 -0.037808 0.000026 -0.036073 0.000505 2 H -0.002126 0.002185 0.000026 0.000003 0.000154 -0.000007 3 C 0.003065 0.000635 -0.034873 0.000104 -0.016722 0.000123 4 H -0.000058 -0.000016 0.000481 -0.000007 0.000117 0.000000 5 H -0.000015 0.001811 -0.003702 0.000263 0.000312 -0.000005 6 C 0.389501 0.396631 -0.036041 0.000156 0.104775 -0.006827 7 H 0.471435 -0.023622 0.000505 -0.000007 -0.006848 -0.000031 8 H -0.023622 0.470200 -0.003538 0.000256 -0.011727 -0.000225 9 C 0.000505 -0.003538 5.271470 0.405809 0.435342 -0.046001 10 H -0.000007 0.000256 0.405809 0.463959 -0.040667 -0.002127 11 C -0.006848 -0.011727 0.435342 -0.040667 5.301242 0.389492 12 H -0.000031 -0.000225 -0.046001 -0.002127 0.389492 0.471473 13 H -0.000225 0.000509 -0.051619 0.002184 0.396628 -0.023656 14 C 0.000124 0.000317 0.447304 -0.040991 -0.105681 0.003064 15 H 0.000000 -0.000005 -0.046350 -0.002129 0.003035 -0.000058 16 H -0.000005 0.000002 -0.051794 0.002196 0.000546 -0.000015 13 14 15 16 1 C -0.003550 -0.034925 0.000481 -0.003721 2 H 0.000257 0.000105 -0.000007 0.000265 3 C 0.000316 0.087994 -0.005979 -0.011249 4 H -0.000005 -0.005997 -0.000050 -0.000242 5 H 0.000002 -0.011196 -0.000241 0.000504 6 C -0.011753 -0.016720 0.000117 0.000313 7 H -0.000225 0.000124 0.000000 -0.000005 8 H 0.000509 0.000317 -0.000005 0.000002 9 C -0.051619 0.447304 -0.046350 -0.051794 10 H 0.002184 -0.040991 -0.002129 0.002196 11 C 0.396628 -0.105681 0.003035 0.000546 12 H -0.023656 0.003064 -0.000058 -0.000015 13 H 0.470279 0.000635 -0.000016 0.001809 14 C 0.000635 5.301560 0.390081 0.397577 15 H -0.000016 0.390081 0.470354 -0.023549 16 H 0.001809 0.397577 -0.023549 0.468765 Mulliken charges: 1 1 C -0.249163 2 H 0.210934 3 C -0.413264 4 H 0.214321 5 H 0.218554 6 C -0.413936 7 H 0.214328 8 H 0.218225 9 C -0.249211 10 H 0.210974 11 C -0.413926 12 H 0.214294 13 H 0.218205 14 C -0.413249 15 H 0.214315 16 H 0.218599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038229 3 C 0.019611 6 C 0.018617 9 C -0.038237 11 C 0.018574 14 C 0.019665 Electronic spatial extent (au): = 595.9953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -35.6220 ZZ= -36.5957 XY= -0.0027 XZ= 1.9011 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2329 YY= 3.1034 ZZ= 2.1296 XY= -0.0027 XZ= 1.9011 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.1653 ZZZ= -0.0008 XYY= -0.0007 XXY= 0.1657 XXZ= -0.0104 XZZ= 0.0053 YZZ= -0.0110 YYZ= 0.0030 XYZ= -0.0375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.9337 YYYY= -307.7685 ZZZZ= -87.1196 XXXY= -0.0185 XXXZ= 13.5893 YYYX= -0.0065 YYYZ= 0.0059 ZZZX= 2.5943 ZZZY= 0.0023 XXYY= -116.6907 XXZZ= -79.0353 YYZZ= -68.7580 XXYZ= 0.0051 YYXZ= 4.1375 ZZXY= -0.0027 N-N= 2.275170279126D+02 E-N=-9.933029208701D+02 KE= 2.311109900762D+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 0.000000206 -0.000083663 0.000005783 2 1 0.000014892 0.000009227 0.000005551 3 6 -0.008877624 0.000045898 -0.002041142 4 1 0.000012292 0.000004678 -0.000002558 5 1 -0.000024995 -0.000001294 -0.000038997 6 6 -0.013995593 0.000050823 -0.003392528 7 1 0.000030305 -0.000018137 0.000040180 8 1 -0.000000555 -0.000012253 0.000001218 9 6 -0.000013454 -0.000105757 -0.000021168 10 1 0.000002247 0.000001136 -0.000002190 11 6 0.013992523 0.000011458 0.003316500 12 1 -0.000015659 0.000008835 -0.000005115 13 1 -0.000016078 0.000032317 0.000052933 14 6 0.008947347 0.000080751 0.002052235 15 1 -0.000009765 -0.000007413 0.000002471 16 1 -0.000046091 -0.000016607 0.000026827 ------------------------------------------------------------------- Cartesian Forces: Max 0.013995593 RMS 0.003480495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013993060 RMS 0.001807156 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071960 RMS(Int)= 0.00014016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441143 0.001580 -0.306297 2 1 0 1.802365 0.000342 -1.319850 3 6 0 1.078945 1.206884 0.253378 4 1 0 1.359970 2.128989 -0.220377 5 1 0 0.895324 1.274055 1.308142 6 6 0 1.070042 -1.209304 0.253506 7 1 0 1.360586 -2.129450 -0.218627 8 1 0 0.902533 -1.275930 1.311282 9 6 0 -1.441394 0.002337 0.306140 10 1 0 -1.803727 0.001412 1.319293 11 6 0 -1.070589 -1.208818 -0.253336 12 1 0 -1.362063 -2.128868 0.218466 13 1 0 -0.902562 -1.275872 -1.311084 14 6 0 -1.078187 1.207416 -0.253320 15 1 0 -1.359080 2.129723 0.220152 16 1 0 -0.893101 1.274574 -1.307816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377382 2.110480 0.000000 4 H 2.130690 2.436328 1.074103 0.000000 5 H 2.126858 3.058007 1.072732 1.811954 0.000000 6 C 1.384679 2.115417 2.416204 3.384202 2.703674 7 H 2.134353 2.438006 3.381306 4.258439 3.759167 8 H 2.130421 3.059644 2.704561 3.761476 2.549997 9 C 2.946880 3.628473 2.793891 3.556334 2.842802 10 H 3.629288 4.468666 3.301384 4.111709 2.984061 11 C 2.788668 3.294447 3.273053 4.129124 3.530961 12 H 3.559797 4.112609 4.133640 5.072613 4.226473 13 H 2.852093 2.990890 3.540902 4.231049 4.073679 14 C 2.793542 3.300317 2.215844 2.606721 2.517409 15 H 3.556318 4.111035 2.607049 2.754506 2.645416 16 H 2.841171 2.981501 2.516123 2.643649 3.168864 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810781 0.000000 9 C 2.788935 3.559634 2.852766 0.000000 10 H 3.295495 4.113229 2.992576 1.075995 0.000000 11 C 2.199816 2.599881 2.519076 1.384705 2.115493 12 H 2.600377 2.757512 2.655210 2.134483 2.438233 13 H 2.518638 2.654033 3.183577 2.130627 3.059810 14 C 3.272965 4.133218 3.540938 1.377363 2.110443 15 H 4.129268 5.072442 4.231304 2.130714 2.436295 16 H 3.530057 4.225259 4.072965 2.126985 3.058085 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810598 0.000000 14 C 2.416247 3.381414 2.704890 0.000000 15 H 3.384270 4.258593 3.761805 1.074117 0.000000 16 H 2.703824 3.759372 2.550466 1.072720 1.811934 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 1.441143 -0.001587 0.306297 2 1 0 1.802365 -0.000349 1.319850 3 6 0 1.078947 -1.206892 -0.253378 4 1 0 1.359974 -2.128997 0.220377 5 1 0 0.895326 -1.274063 -1.308142 6 6 0 1.070040 1.209296 -0.253506 7 1 0 1.360583 2.129442 0.218627 8 1 0 0.902530 1.275922 -1.311282 9 6 0 -1.441394 -0.002350 -0.306140 10 1 0 -1.803727 -0.001425 -1.319293 11 6 0 -1.070592 1.208807 0.253336 12 1 0 -1.362067 2.128856 -0.218466 13 1 0 -0.902564 1.275861 1.311084 14 6 0 -1.078185 -1.207428 0.253320 15 1 0 -1.359077 -2.129736 -0.220152 16 1 0 -0.893099 -1.274585 1.307816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601826 3.6493523 2.3242535 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 227.5562071105 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614879035 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 0.000131721 -0.000357105 0.000012452 2 1 0.000011848 0.000001315 0.000003867 3 6 -0.009059086 0.000171235 -0.001978856 4 1 0.000052926 0.000005891 0.000016222 5 1 0.000056708 0.000010389 -0.000021076 6 6 -0.013799481 0.000189375 -0.003434028 7 1 0.000014227 -0.000018039 0.000027688 8 1 -0.000015044 -0.000007855 -0.000004661 9 6 -0.000144988 -0.000379050 -0.000027831 10 1 0.000005284 -0.000006762 -0.000000499 11 6 0.013796452 0.000150040 0.003357883 12 1 0.000000379 0.000008918 0.000007390 13 1 -0.000001561 0.000036685 0.000058826 14 6 0.009128966 0.000206011 0.001990194 15 1 -0.000050326 -0.000006169 -0.000016317 16 1 -0.000128025 -0.000004879 0.000008746 ------------------------------------------------------------------- Cartesian Forces: Max 0.013799481 RMS 0.003468883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013833949 RMS 0.001788883 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071856 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441147 0.001518 -0.306297 2 1 0 1.802368 0.000185 -1.319850 3 6 0 1.080030 1.206957 0.253744 4 1 0 1.361659 2.128981 -0.219810 5 1 0 0.896411 1.274093 1.308510 6 6 0 1.068957 -1.209224 0.253138 7 1 0 1.358903 -2.129455 -0.219197 8 1 0 0.901448 -1.275891 1.310911 9 6 0 -1.441398 0.002275 0.306140 10 1 0 -1.803731 0.001254 1.319293 11 6 0 -1.069505 -1.208739 -0.252968 12 1 0 -1.360380 -2.128875 0.219036 13 1 0 -0.901476 -1.275833 -1.310713 14 6 0 -1.079272 1.207490 -0.253686 15 1 0 -1.360769 2.129717 0.219586 16 1 0 -0.894189 1.274613 -1.308185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377366 2.110514 0.000000 4 H 2.130704 2.436408 1.074103 0.000000 5 H 2.126920 3.058083 1.072732 1.811920 0.000000 6 C 1.384698 2.115384 2.416207 3.384224 2.703784 7 H 2.134338 2.437922 3.381286 4.258437 3.759246 8 H 2.130354 3.059563 2.704446 3.761390 2.549990 9 C 2.946888 3.628479 2.794925 3.557616 2.843874 10 H 3.629294 4.468671 3.302301 4.112876 2.985130 11 C 2.787641 3.293537 3.273049 4.129411 3.530934 12 H 3.558525 4.111452 4.133350 5.072615 4.226139 13 H 2.851028 2.989829 3.540924 4.231384 4.073678 14 C 2.794575 3.301233 2.218124 2.609299 2.519567 15 H 3.557600 4.112201 2.609627 2.757659 2.648152 16 H 2.842243 2.982569 2.518281 2.646385 3.170701 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810819 0.000000 9 C 2.787907 3.558362 2.851701 0.000000 10 H 3.294584 4.112071 2.991514 1.075995 0.000000 11 C 2.197536 2.597311 2.516919 1.384724 2.115461 12 H 2.597807 2.754369 2.652478 2.134468 2.438150 13 H 2.516481 2.651301 3.181736 2.130560 3.059729 14 C 3.272960 4.132928 3.540960 1.377346 2.110476 15 H 4.129555 5.072444 4.231640 2.130727 2.436375 16 H 3.530031 4.224926 4.072965 2.127046 3.058161 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810636 0.000000 14 C 2.416249 3.381393 2.704775 0.000000 15 H 3.384291 4.258591 3.761719 1.074117 0.000000 16 H 2.703933 3.759450 2.550458 1.072720 1.811900 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 1.441147 -0.001506 0.306297 2 1 0 1.802368 -0.000172 1.319850 3 6 0 1.080032 -1.206946 -0.253744 4 1 0 1.361663 -2.128969 0.219810 5 1 0 0.896413 -1.274082 -1.308510 6 6 0 1.068956 1.209236 -0.253138 7 1 0 1.358900 2.129467 0.219197 8 1 0 0.901446 1.275902 -1.310911 9 6 0 -1.441398 -0.002268 -0.306140 10 1 0 -1.803731 -0.001247 -1.319293 11 6 0 -1.069507 1.208747 0.252968 12 1 0 -1.360384 2.128882 -0.219036 13 1 0 -0.901479 1.275841 1.310713 14 6 0 -1.079270 -1.207482 0.253686 15 1 0 -1.360765 -2.129709 -0.219586 16 1 0 -0.894187 -1.274605 1.308185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601999 3.6493317 2.3242488 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 227.5562870733 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614901611 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000130319 0.000194009 0.000011193 2 1 0.000012497 0.000017281 0.000004000 3 6 -0.008680167 -0.000094565 -0.002083219 4 1 -0.000003341 0.000004810 -0.000014548 5 1 -0.000039422 -0.000005059 -0.000045082 6 6 -0.014191124 -0.000077509 -0.003332159 7 1 0.000074004 -0.000019455 0.000060067 8 1 0.000081530 -0.000024324 0.000019345 9 6 -0.000143337 0.000171877 -0.000026578 10 1 0.000004617 0.000009177 -0.000000646 11 6 0.014187987 -0.000116912 0.003256294 12 1 -0.000059252 0.000007545 -0.000025003 13 1 -0.000098298 0.000020292 0.000034744 14 6 0.008749821 -0.000059531 0.002094182 15 1 0.000005838 -0.000007292 0.000014470 16 1 -0.000031673 -0.000020344 0.000032940 ------------------------------------------------------------------- Cartesian Forces: Max 0.014191124 RMS 0.003491660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013923078 RMS 0.001792010 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 --- -0.04941 0.00789 0.01518 0.01784 0.02379 Eigenvalues --- 0.02415 0.03569 0.04682 0.06013 0.06106 Eigenvalues --- 0.06183 0.06351 0.06721 0.07156 0.07306 Eigenvalues --- 0.07926 0.07975 0.08015 0.08283 0.08344 Eigenvalues --- 0.08947 0.09366 0.11155 0.13909 0.15191 Eigenvalues --- 0.15489 0.16908 0.22054 0.36482 0.36483 Eigenvalues --- 0.36696 0.36699 0.36715 0.36717 0.36841 Eigenvalues --- 0.36851 0.36887 0.36889 0.44523 0.47840 Eigenvalues --- 0.49005 0.49281 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.63260 -0.60035 0.11287 0.11285 -0.11158 A12 R3 R11 D10 D35 1 -0.11155 -0.09085 -0.09085 -0.08835 -0.08821 RFO step: Lambda0=2.597601987D-04 Lambda=-7.43155330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.03041284 RMS(Int)= 0.00377777 Iteration 2 RMS(Cart)= 0.00522844 RMS(Int)= 0.00019324 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00019321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R2 2.60286 0.00003 0.00000 0.00618 0.00618 2.60904 R3 2.61668 -0.00001 0.00000 -0.00129 -0.00128 2.61540 R4 2.02976 0.00001 0.00000 0.00058 0.00058 2.03034 R5 2.02717 -0.00003 0.00000 0.00013 0.00013 2.02730 R6 4.19199 -0.00948 0.00000 -0.23659 -0.23659 3.95540 R7 2.03002 0.00001 0.00000 0.00056 0.00056 2.03058 R8 2.02773 0.00000 0.00000 0.00009 0.00009 2.02782 R9 4.15740 -0.01399 0.00000 -0.17294 -0.17294 3.98445 R10 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R11 2.61673 -0.00004 0.00000 -0.00132 -0.00132 2.61541 R12 2.60282 0.00004 0.00000 0.00619 0.00619 2.60901 R13 2.03007 -0.00001 0.00000 0.00054 0.00054 2.03061 R14 2.02788 -0.00006 0.00000 -0.00001 -0.00001 2.02787 R15 2.02979 0.00000 0.00000 0.00056 0.00056 2.03035 R16 2.02715 -0.00004 0.00000 0.00013 0.00013 2.02728 A1 2.06244 0.00003 0.00000 0.00284 0.00277 2.06521 A2 2.05981 -0.00003 0.00000 0.00281 0.00275 2.06255 A3 2.12997 0.00000 0.00000 -0.01444 -0.01498 2.11500 A4 2.09814 0.00002 0.00000 -0.00812 -0.00847 2.08967 A5 2.09369 0.00007 0.00000 -0.00674 -0.00752 2.08616 A6 1.73438 -0.00045 0.00000 0.02448 0.02468 1.75906 A7 2.00941 -0.00003 0.00000 -0.00703 -0.00742 2.00199 A8 1.72532 0.00030 0.00000 0.00683 0.00680 1.73212 A9 1.62907 0.00002 0.00000 0.01963 0.01967 1.64874 A10 2.09307 -0.00003 0.00000 -0.00591 -0.00604 2.08703 A11 2.08819 -0.00007 0.00000 -0.00446 -0.00480 2.08338 A12 1.73948 0.00047 0.00000 0.01279 0.01299 1.75248 A13 2.00680 0.00002 0.00000 -0.00523 -0.00542 2.00139 A14 1.73336 -0.00025 0.00000 0.00930 0.00922 1.74258 A15 1.64605 -0.00008 0.00000 0.01184 0.01183 1.65788 A16 2.05989 -0.00004 0.00000 0.00278 0.00271 2.06261 A17 2.06241 0.00004 0.00000 0.00288 0.00281 2.06522 A18 2.13003 0.00001 0.00000 -0.01446 -0.01499 2.11504 A19 1.73972 0.00047 0.00000 0.01272 0.01293 1.75264 A20 1.73390 -0.00028 0.00000 0.00912 0.00904 1.74294 A21 1.64554 -0.00005 0.00000 0.01202 0.01201 1.65755 A22 2.09321 -0.00003 0.00000 -0.00600 -0.00613 2.08708 A23 2.08838 -0.00009 0.00000 -0.00455 -0.00489 2.08349 A24 2.00633 0.00004 0.00000 -0.00502 -0.00521 2.00112 A25 1.73471 -0.00047 0.00000 0.02435 0.02455 1.75927 A26 1.72568 0.00029 0.00000 0.00676 0.00674 1.73241 A27 1.62771 0.00009 0.00000 0.02019 0.02023 1.64794 A28 2.09818 0.00003 0.00000 -0.00814 -0.00850 2.08969 A29 2.09394 0.00005 0.00000 -0.00684 -0.00764 2.08630 A30 2.00937 -0.00003 0.00000 -0.00702 -0.00741 2.00196 D1 -0.24063 0.00012 0.00000 -0.03108 -0.03097 -0.27160 D2 -2.93793 -0.00003 0.00000 0.02684 0.02673 -2.91119 D3 1.61046 0.00020 0.00000 -0.00960 -0.00961 1.60085 D4 -3.11203 0.00013 0.00000 0.00596 0.00598 -3.10605 D5 0.47386 -0.00003 0.00000 0.06387 0.06368 0.53754 D6 -1.26094 0.00020 0.00000 0.02743 0.02734 -1.23360 D7 0.25614 0.00014 0.00000 0.02011 0.02007 0.27621 D8 2.92042 -0.00003 0.00000 -0.01795 -0.01794 2.90248 D9 -1.60623 0.00015 0.00000 0.00263 0.00264 -1.60359 D10 3.12792 0.00015 0.00000 -0.01686 -0.01682 3.11111 D11 -0.49098 -0.00002 0.00000 -0.05492 -0.05482 -0.54580 D12 1.26556 0.00015 0.00000 -0.03434 -0.03425 1.23131 D13 0.96036 0.00003 0.00000 0.00361 0.00357 0.96393 D14 3.10411 0.00001 0.00000 0.00415 0.00417 3.10828 D15 -1.15336 0.00004 0.00000 0.00201 0.00186 -1.15150 D16 3.10386 0.00001 0.00000 0.00421 0.00423 3.10809 D17 -1.03558 -0.00001 0.00000 0.00476 0.00483 -1.03075 D18 0.99014 0.00002 0.00000 0.00261 0.00252 0.99266 D19 -1.15335 0.00003 0.00000 0.00196 0.00182 -1.15153 D20 0.99040 0.00001 0.00000 0.00251 0.00242 0.99282 D21 3.01611 0.00004 0.00000 0.00036 0.00011 3.01623 D22 -0.95942 0.00004 0.00000 -0.00311 -0.00294 -0.96236 D23 -3.10190 0.00002 0.00000 -0.00346 -0.00339 -3.10529 D24 1.15367 0.00003 0.00000 -0.00245 -0.00233 1.15134 D25 -3.10152 0.00001 0.00000 -0.00362 -0.00355 -3.10506 D26 1.03918 -0.00002 0.00000 -0.00396 -0.00399 1.03519 D27 -0.98843 -0.00001 0.00000 -0.00295 -0.00294 -0.99136 D28 1.15355 0.00004 0.00000 -0.00238 -0.00227 1.15128 D29 -0.98893 0.00002 0.00000 -0.00273 -0.00272 -0.99165 D30 -3.01654 0.00003 0.00000 -0.00171 -0.00166 -3.01821 D31 -1.60735 0.00018 0.00000 0.00294 0.00294 -1.60440 D32 0.25587 0.00014 0.00000 0.02013 0.02009 0.27596 D33 2.91971 -0.00003 0.00000 -0.01780 -0.01778 2.90193 D34 1.26491 0.00019 0.00000 -0.03411 -0.03402 1.23090 D35 3.12813 0.00014 0.00000 -0.01692 -0.01687 3.11126 D36 -0.49121 -0.00002 0.00000 -0.05485 -0.05475 -0.54596 D37 1.61154 0.00017 0.00000 -0.00989 -0.00989 1.60165 D38 -0.24021 0.00012 0.00000 -0.03119 -0.03108 -0.27130 D39 -2.93818 0.00000 0.00000 0.02712 0.02701 -2.91117 D40 -1.26035 0.00018 0.00000 0.02723 0.02714 -1.23321 D41 -3.11211 0.00013 0.00000 0.00593 0.00595 -3.10615 D42 0.47311 0.00000 0.00000 0.06424 0.06405 0.53716 Item Value Threshold Converged? Maximum Force 0.013993 0.000450 NO RMS Force 0.001807 0.000300 NO Maximum Displacement 0.115949 0.001800 NO RMS Displacement 0.034491 0.001200 NO Predicted change in Energy=-3.543435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414728 0.001030 -0.311180 2 1 0 1.781146 0.000081 -1.322943 3 6 0 1.018796 1.202874 0.241075 4 1 0 1.307381 2.125476 -0.227838 5 1 0 0.854226 1.269904 1.299058 6 6 0 1.025360 -1.205488 0.243968 7 1 0 1.325029 -2.125584 -0.223209 8 1 0 0.869283 -1.271251 1.303592 9 6 0 -1.414847 0.001808 0.311056 10 1 0 -1.782067 0.001130 1.322524 11 6 0 -1.025914 -1.204968 -0.243856 12 1 0 -1.326401 -2.124909 0.223130 13 1 0 -0.869518 -1.271026 -1.303441 14 6 0 -1.018028 1.203412 -0.241049 15 1 0 -1.306390 2.126200 0.227647 16 1 0 -0.852582 1.270380 -1.298885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076071 0.000000 3 C 1.380644 2.115193 0.000000 4 H 2.128788 2.437419 1.074409 0.000000 5 H 2.125340 3.057209 1.072802 1.807972 0.000000 6 C 1.384010 2.116559 2.408373 3.376012 2.696307 7 H 2.130322 2.436372 3.374606 4.251098 3.750772 8 H 2.126899 3.057199 2.696774 3.751661 2.541205 9 C 2.897184 3.589475 2.714788 3.494409 2.780811 10 H 3.590054 4.437903 3.233969 4.057235 2.925813 11 C 2.723178 3.239777 3.195888 4.066494 3.469943 12 H 3.509828 4.069738 4.071168 5.020553 4.175825 13 H 2.796514 2.939747 3.474398 4.175169 4.025000 14 C 2.714580 3.233245 2.093106 2.501579 2.425219 15 H 3.494448 4.056796 2.501840 2.653161 2.559185 16 H 2.779839 2.924169 2.424478 2.558079 3.108457 6 7 8 9 10 6 C 0.000000 7 H 1.074538 0.000000 8 H 1.073074 1.807957 0.000000 9 C 2.723357 3.509723 2.796973 0.000000 10 H 3.240502 4.070165 2.940913 1.076066 0.000000 11 C 2.108482 2.524855 2.447604 1.384017 2.116598 12 H 2.525182 2.688735 2.591748 2.130371 2.436461 13 H 2.447312 2.590986 3.133697 2.126991 3.057257 14 C 3.195853 4.070927 3.474452 1.380630 2.115183 15 H 4.066629 5.020488 4.175391 2.128793 2.437405 16 H 3.469436 4.175121 4.024624 2.125400 3.057241 11 12 13 14 15 11 C 0.000000 12 H 1.074551 0.000000 13 H 1.073100 1.807837 0.000000 14 C 2.408394 3.374653 2.696957 0.000000 15 H 3.376042 4.251158 3.751830 1.074414 0.000000 16 H 2.696382 3.750870 2.541467 1.072788 1.807946 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 1.419033 -0.001301 0.290842 2 1 0 1.799931 -0.000383 1.297244 3 6 0 1.015128 -1.203114 -0.255679 4 1 0 1.310342 -2.125739 0.209043 5 1 0 0.835389 -1.270128 -1.311191 6 6 0 1.021828 1.205248 -0.258659 7 1 0 1.328239 2.125319 0.204173 8 1 0 0.850568 1.271027 -1.315934 9 6 0 -1.419180 -0.001867 -0.290728 10 1 0 -1.800876 -0.001157 -1.296822 11 6 0 -1.022234 1.204878 0.258550 12 1 0 -1.329323 2.124844 -0.204074 13 1 0 -0.850646 1.270921 1.315782 14 6 0 -1.014568 -1.203503 0.255622 15 1 0 -1.309696 -2.126266 -0.208890 16 1 0 -0.833966 -1.270487 1.310976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931899 3.8799213 2.4195070 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 230.3562712637 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000003 -0.006428 0.000035 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618279660 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.002942367 -0.003199329 -0.000703006 2 1 -0.000117926 0.000104090 0.000096083 3 6 -0.007802858 0.003105950 -0.000376216 4 1 0.000885217 0.000411079 0.000363711 5 1 0.001541719 0.000264694 0.000614319 6 6 -0.006248039 0.000028608 -0.002010970 7 1 0.000102100 -0.000422600 0.000131452 8 1 0.000351949 -0.000295278 0.000244528 9 6 -0.002954844 -0.003207491 0.000698489 10 1 0.000133158 0.000101031 -0.000090215 11 6 0.006240346 0.000002290 0.001976395 12 1 -0.000090478 -0.000409303 -0.000111294 13 1 -0.000360041 -0.000272073 -0.000227894 14 6 0.007841060 0.003122551 0.000383021 15 1 -0.000878577 0.000407585 -0.000360323 16 1 -0.001585153 0.000258197 -0.000628080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841060 RMS 0.002397131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005113801 RMS 0.000983982 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 --- -0.05024 0.00814 0.01466 0.01856 0.02390 Eigenvalues --- 0.02438 0.03566 0.04620 0.06029 0.06145 Eigenvalues --- 0.06261 0.06307 0.06878 0.07182 0.07285 Eigenvalues --- 0.07853 0.07967 0.08042 0.08353 0.08474 Eigenvalues --- 0.09075 0.09368 0.11306 0.14147 0.14994 Eigenvalues --- 0.15331 0.16921 0.22065 0.36482 0.36483 Eigenvalues --- 0.36697 0.36700 0.36715 0.36718 0.36841 Eigenvalues --- 0.36851 0.36887 0.36890 0.44391 0.47724 Eigenvalues --- 0.49004 0.49389 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A19 1 -0.62121 0.60998 0.11509 0.11504 -0.10763 A12 R2 R12 D1 D38 1 -0.10757 0.09141 0.09140 -0.09113 -0.09110 RFO step: Lambda0=4.179451899D-09 Lambda=-2.11180117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02380676 RMS(Int)= 0.00045341 Iteration 2 RMS(Cart)= 0.00033300 RMS(Int)= 0.00032357 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00032357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00013 0.00000 -0.00056 -0.00056 2.03292 R2 2.60904 0.00417 0.00000 0.01502 0.01499 2.62403 R3 2.61540 0.00077 0.00000 0.00805 0.00807 2.62347 R4 2.03034 0.00043 0.00000 0.00262 0.00262 2.03296 R5 2.02730 0.00039 0.00000 0.00197 0.00197 2.02927 R6 3.95540 -0.00339 0.00000 -0.15311 -0.15314 3.80225 R7 2.03058 0.00033 0.00000 0.00222 0.00222 2.03281 R8 2.02782 0.00021 0.00000 0.00136 0.00136 2.02917 R9 3.98445 -0.00511 0.00000 -0.17936 -0.17933 3.80513 R10 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R11 2.61541 0.00076 0.00000 0.00804 0.00806 2.62348 R12 2.60901 0.00418 0.00000 0.01504 0.01502 2.62403 R13 2.03061 0.00033 0.00000 0.00220 0.00220 2.03281 R14 2.02787 0.00019 0.00000 0.00131 0.00131 2.02918 R15 2.03035 0.00043 0.00000 0.00261 0.00261 2.03296 R16 2.02728 0.00039 0.00000 0.00200 0.00200 2.02927 A1 2.06521 -0.00022 0.00000 -0.00262 -0.00271 2.06250 A2 2.06255 0.00001 0.00000 0.00006 -0.00004 2.06251 A3 2.11500 0.00015 0.00000 -0.00965 -0.01043 2.10456 A4 2.08967 0.00008 0.00000 -0.00838 -0.00898 2.08069 A5 2.08616 -0.00038 0.00000 -0.01151 -0.01260 2.07356 A6 1.75906 -0.00039 0.00000 0.01824 0.01836 1.77742 A7 2.00199 -0.00031 0.00000 -0.01397 -0.01496 1.98704 A8 1.73212 0.00057 0.00000 0.01970 0.01969 1.75181 A9 1.64874 0.00113 0.00000 0.03245 0.03257 1.68131 A10 2.08703 0.00004 0.00000 -0.00573 -0.00608 2.08095 A11 2.08338 -0.00006 0.00000 -0.00749 -0.00826 2.07512 A12 1.75248 0.00048 0.00000 0.02440 0.02459 1.77706 A13 2.00139 -0.00017 0.00000 -0.01241 -0.01277 1.98862 A14 1.74258 -0.00008 0.00000 0.00762 0.00755 1.75012 A15 1.65788 -0.00005 0.00000 0.01921 0.01924 1.67712 A16 2.06261 0.00000 0.00000 0.00002 -0.00009 2.06252 A17 2.06522 -0.00022 0.00000 -0.00261 -0.00270 2.06251 A18 2.11504 0.00016 0.00000 -0.00967 -0.01045 2.10459 A19 1.75264 0.00047 0.00000 0.02426 0.02445 1.77709 A20 1.74294 -0.00010 0.00000 0.00732 0.00725 1.75019 A21 1.65755 -0.00003 0.00000 0.01949 0.01951 1.67706 A22 2.08708 0.00004 0.00000 -0.00581 -0.00615 2.08093 A23 2.08349 -0.00006 0.00000 -0.00757 -0.00834 2.07515 A24 2.00112 -0.00015 0.00000 -0.01217 -0.01253 1.98859 A25 1.75927 -0.00041 0.00000 0.01805 0.01817 1.77744 A26 1.73241 0.00056 0.00000 0.01951 0.01950 1.75191 A27 1.64794 0.00118 0.00000 0.03319 0.03331 1.68126 A28 2.08969 0.00008 0.00000 -0.00841 -0.00902 2.08067 A29 2.08630 -0.00039 0.00000 -0.01163 -0.01274 2.07357 A30 2.00196 -0.00031 0.00000 -0.01395 -0.01495 1.98701 D1 -0.27160 -0.00067 0.00000 -0.03940 -0.03915 -0.31075 D2 -2.91119 0.00078 0.00000 0.03961 0.03936 -2.87184 D3 1.60085 -0.00021 0.00000 -0.00670 -0.00665 1.59420 D4 -3.10605 -0.00044 0.00000 0.00570 0.00582 -3.10023 D5 0.53754 0.00101 0.00000 0.08471 0.08433 0.62187 D6 -1.23360 0.00002 0.00000 0.03840 0.03832 -1.19528 D7 0.27621 0.00023 0.00000 0.03186 0.03177 0.30798 D8 2.90248 -0.00022 0.00000 -0.02667 -0.02655 2.87593 D9 -1.60359 0.00000 0.00000 0.00882 0.00880 -1.59479 D10 3.11111 -0.00004 0.00000 -0.01363 -0.01365 3.09745 D11 -0.54580 -0.00049 0.00000 -0.07216 -0.07198 -0.61778 D12 1.23131 -0.00027 0.00000 -0.03666 -0.03662 1.19469 D13 0.96393 -0.00028 0.00000 -0.00527 -0.00540 0.95852 D14 3.10828 -0.00014 0.00000 -0.00203 -0.00214 3.10614 D15 -1.15150 -0.00011 0.00000 -0.00586 -0.00598 -1.15749 D16 3.10809 -0.00014 0.00000 -0.00188 -0.00198 3.10611 D17 -1.03075 0.00000 0.00000 0.00135 0.00128 -1.02946 D18 0.99266 0.00003 0.00000 -0.00248 -0.00256 0.99010 D19 -1.15153 -0.00012 0.00000 -0.00585 -0.00597 -1.15749 D20 0.99282 0.00003 0.00000 -0.00261 -0.00270 0.99012 D21 3.01623 0.00006 0.00000 -0.00645 -0.00655 3.00968 D22 -0.96236 0.00010 0.00000 0.00433 0.00444 -0.95792 D23 -3.10529 -0.00006 0.00000 0.00022 0.00023 -3.10506 D24 1.15134 0.00013 0.00000 0.00684 0.00701 1.15835 D25 -3.10506 -0.00007 0.00000 0.00001 0.00001 -3.10505 D26 1.03519 -0.00023 0.00000 -0.00410 -0.00419 1.03100 D27 -0.99136 -0.00004 0.00000 0.00252 0.00259 -0.98877 D28 1.15128 0.00013 0.00000 0.00688 0.00705 1.15833 D29 -0.99165 -0.00003 0.00000 0.00277 0.00285 -0.98880 D30 -3.01821 0.00016 0.00000 0.00939 0.00963 -3.00858 D31 -1.60440 0.00002 0.00000 0.00940 0.00938 -1.59503 D32 0.27596 0.00023 0.00000 0.03196 0.03187 0.30783 D33 2.90193 -0.00021 0.00000 -0.02632 -0.02619 2.87574 D34 1.23090 -0.00025 0.00000 -0.03632 -0.03628 1.19461 D35 3.11126 -0.00005 0.00000 -0.01376 -0.01379 3.09747 D36 -0.54596 -0.00048 0.00000 -0.07204 -0.07185 -0.61781 D37 1.60165 -0.00023 0.00000 -0.00725 -0.00720 1.59444 D38 -0.27130 -0.00067 0.00000 -0.03958 -0.03933 -0.31063 D39 -2.91117 0.00080 0.00000 0.03978 0.03953 -2.87164 D40 -1.23321 0.00000 0.00000 0.03809 0.03801 -1.19520 D41 -3.10615 -0.00043 0.00000 0.00576 0.00588 -3.10027 D42 0.53716 0.00103 0.00000 0.08513 0.08474 0.62190 Item Value Threshold Converged? Maximum Force 0.005114 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.087368 0.001800 NO RMS Displacement 0.023780 0.001200 NO Predicted change in Energy=-1.160782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401069 -0.000419 -0.310304 2 1 0 1.771285 -0.000401 -1.320367 3 6 0 0.978989 1.205629 0.233246 4 1 0 1.288448 2.126633 -0.228625 5 1 0 0.847276 1.276015 1.296655 6 6 0 0.979127 -1.206229 0.233119 7 1 0 1.286341 -2.127239 -0.230046 8 1 0 0.843289 -1.277112 1.295924 9 6 0 -1.401038 0.000391 0.310242 10 1 0 -1.771481 0.000649 1.320219 11 6 0 -0.979742 -1.205686 -0.233102 12 1 0 -1.287547 -2.126492 0.230084 13 1 0 -0.843881 -1.276724 -1.295895 14 6 0 -0.978239 1.206191 -0.233302 15 1 0 -1.287265 2.127372 0.228507 16 1 0 -0.846427 1.276490 -1.296705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.388578 2.120367 0.000000 4 H 2.131596 2.439120 1.075796 0.000000 5 H 2.125626 3.054805 1.073844 1.801294 0.000000 6 C 1.388280 2.120107 2.411858 3.378883 2.703707 7 H 2.131424 2.438731 3.378922 4.253872 3.755760 8 H 2.126271 3.055510 2.704016 3.756047 2.553130 9 C 2.869996 3.566864 2.668905 3.470535 2.766793 10 H 3.567026 4.418584 3.193520 4.035082 2.912903 11 C 2.669623 3.194215 3.141424 4.031012 3.440493 12 H 3.469995 4.034924 4.029917 4.993519 4.155972 13 H 2.764082 2.910102 3.438489 4.155567 4.012208 14 C 2.668884 3.193346 2.012066 2.446448 2.382887 15 H 3.470583 4.034992 2.446536 2.615965 2.534170 16 H 2.766717 2.912632 2.382837 2.534015 3.097442 6 7 8 9 10 6 C 0.000000 7 H 1.075715 0.000000 8 H 1.073792 1.802109 0.000000 9 C 2.669656 3.469975 2.764161 0.000000 10 H 3.194399 4.035035 2.910375 1.075771 0.000000 11 C 2.013586 2.446304 2.380434 1.388285 2.120118 12 H 2.446365 2.614693 2.529412 2.131417 2.438712 13 H 2.380381 2.529280 3.092583 2.126293 3.055516 14 C 3.141433 4.029900 3.438501 1.388579 2.120376 15 H 4.031061 4.993540 4.155617 2.131589 2.439109 16 H 3.440480 4.155939 4.012200 2.125629 3.054797 11 12 13 14 15 11 C 0.000000 12 H 1.075718 0.000000 13 H 1.073794 1.802098 0.000000 14 C 2.411877 3.378931 2.704076 0.000000 15 H 3.378895 4.253865 3.756097 1.075797 0.000000 16 H 2.703742 3.755790 2.553216 1.073844 1.801280 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 1.408231 -0.000111 0.275850 2 1 0 1.803095 -0.000276 1.276535 3 6 0 0.972532 -1.206002 -0.257201 4 1 0 1.292896 -2.127121 0.196937 5 1 0 0.814768 -1.276323 -1.317063 6 6 0 0.973519 1.205856 -0.257057 7 1 0 1.292317 2.126751 0.198447 8 1 0 0.811696 1.276805 -1.316212 9 6 0 -1.408244 0.000072 -0.275825 10 1 0 -1.803332 -0.000039 -1.276418 11 6 0 -0.973334 1.205992 0.257040 12 1 0 -1.292077 2.126914 -0.198454 13 1 0 -0.811438 1.276964 1.316184 14 6 0 -0.972673 -1.205886 0.257182 15 1 0 -1.293249 -2.126950 -0.196922 16 1 0 -0.814859 -1.276250 1.317033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934177 4.0617239 2.4818955 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 232.1153083150 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000005 -0.005002 0.000134 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619269059 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002027983 -0.000399727 -0.000835496 2 1 -0.000047854 -0.000012671 -0.000138568 3 6 -0.000739776 0.000355383 0.000614642 4 1 0.000555586 -0.000119177 -0.000036588 5 1 0.000429617 0.000221946 0.000387429 6 6 -0.000243216 0.000108246 0.000573330 7 1 0.000618337 0.000064757 0.000061580 8 1 0.000718948 -0.000218117 0.000383471 9 6 -0.002034789 -0.000401272 0.000829472 10 1 0.000055410 -0.000012970 0.000142319 11 6 0.000239701 0.000108403 -0.000572309 12 1 -0.000615497 0.000066250 -0.000060991 13 1 -0.000719926 -0.000214375 -0.000382121 14 6 0.000735659 0.000351486 -0.000617509 15 1 -0.000551198 -0.000118899 0.000039175 16 1 -0.000428984 0.000220737 -0.000387835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034789 RMS 0.000586456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078502 RMS 0.000399235 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 --- -0.04991 0.00833 0.01449 0.01979 0.02404 Eigenvalues --- 0.02484 0.03556 0.04532 0.06021 0.06164 Eigenvalues --- 0.06221 0.06395 0.07050 0.07092 0.07283 Eigenvalues --- 0.07749 0.08008 0.08016 0.08449 0.08543 Eigenvalues --- 0.09238 0.09569 0.11501 0.14493 0.14767 Eigenvalues --- 0.15125 0.16978 0.22075 0.36482 0.36483 Eigenvalues --- 0.36697 0.36700 0.36715 0.36718 0.36842 Eigenvalues --- 0.36852 0.36888 0.36892 0.44315 0.47657 Eigenvalues --- 0.49001 0.49366 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 A19 1 0.63331 -0.59886 -0.11611 -0.11605 0.10485 A12 R2 R12 D1 D38 1 0.10477 -0.09212 -0.09211 0.09151 0.09148 RFO step: Lambda0=5.214198444D-06 Lambda=-1.19536863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586472 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00030 0.00030 2.03322 R2 2.62403 0.00093 0.00000 0.00060 0.00060 2.62463 R3 2.62347 0.00049 0.00000 0.00142 0.00142 2.62489 R4 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R5 2.02927 0.00035 0.00000 0.00084 0.00084 2.03011 R6 3.80225 0.00138 0.00000 0.02343 0.02343 3.82568 R7 2.03281 0.00009 0.00000 0.00018 0.00018 2.03298 R8 2.02917 0.00030 0.00000 0.00079 0.00079 2.02996 R9 3.80513 0.00208 0.00000 0.01230 0.01230 3.81743 R10 2.03291 0.00011 0.00000 0.00031 0.00031 2.03322 R11 2.62348 0.00049 0.00000 0.00141 0.00141 2.62488 R12 2.62403 0.00093 0.00000 0.00060 0.00060 2.62463 R13 2.03281 0.00009 0.00000 0.00017 0.00017 2.03298 R14 2.02918 0.00030 0.00000 0.00078 0.00078 2.02996 R15 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R16 2.02927 0.00035 0.00000 0.00084 0.00084 2.03011 A1 2.06250 0.00016 0.00000 0.00038 0.00037 2.06287 A2 2.06251 0.00019 0.00000 0.00033 0.00033 2.06283 A3 2.10456 -0.00041 0.00000 -0.00178 -0.00178 2.10278 A4 2.08069 -0.00039 0.00000 -0.00353 -0.00353 2.07715 A5 2.07356 0.00007 0.00000 0.00148 0.00148 2.07504 A6 1.77742 0.00018 0.00000 0.00010 0.00011 1.77753 A7 1.98704 -0.00003 0.00000 -0.00049 -0.00050 1.98654 A8 1.75181 0.00026 0.00000 0.00308 0.00308 1.75489 A9 1.68131 0.00022 0.00000 0.00162 0.00162 1.68293 A10 2.08095 -0.00041 0.00000 -0.00386 -0.00388 2.07708 A11 2.07512 0.00005 0.00000 -0.00033 -0.00036 2.07476 A12 1.77706 0.00010 0.00000 0.00217 0.00217 1.77923 A13 1.98862 -0.00008 0.00000 -0.00201 -0.00204 1.98658 A14 1.75012 0.00039 0.00000 0.00356 0.00357 1.75369 A15 1.67712 0.00035 0.00000 0.00580 0.00580 1.68291 A16 2.06252 0.00019 0.00000 0.00031 0.00031 2.06283 A17 2.06251 0.00016 0.00000 0.00037 0.00036 2.06288 A18 2.10459 -0.00041 0.00000 -0.00179 -0.00180 2.10279 A19 1.77709 0.00010 0.00000 0.00216 0.00216 1.77925 A20 1.75019 0.00039 0.00000 0.00353 0.00353 1.75373 A21 1.67706 0.00035 0.00000 0.00582 0.00582 1.68288 A22 2.08093 -0.00041 0.00000 -0.00385 -0.00387 2.07706 A23 2.07515 0.00005 0.00000 -0.00035 -0.00038 2.07477 A24 1.98859 -0.00008 0.00000 -0.00199 -0.00202 1.98657 A25 1.77744 0.00018 0.00000 0.00010 0.00011 1.77755 A26 1.75191 0.00025 0.00000 0.00302 0.00302 1.75494 A27 1.68126 0.00022 0.00000 0.00163 0.00163 1.68289 A28 2.08067 -0.00039 0.00000 -0.00353 -0.00354 2.07714 A29 2.07357 0.00007 0.00000 0.00148 0.00148 2.07505 A30 1.98701 -0.00003 0.00000 -0.00047 -0.00048 1.98653 D1 -0.31075 -0.00039 0.00000 -0.00367 -0.00367 -0.31442 D2 -2.87184 0.00027 0.00000 0.00121 0.00121 -2.87062 D3 1.59420 -0.00013 0.00000 -0.00131 -0.00131 1.59288 D4 -3.10023 -0.00023 0.00000 -0.00033 -0.00033 -3.10055 D5 0.62187 0.00043 0.00000 0.00455 0.00455 0.62642 D6 -1.19528 0.00003 0.00000 0.00203 0.00203 -1.19325 D7 0.30798 0.00040 0.00000 0.00669 0.00668 0.31466 D8 2.87593 -0.00046 0.00000 -0.00565 -0.00564 2.87029 D9 -1.59479 0.00003 0.00000 0.00251 0.00251 -1.59227 D10 3.09745 0.00024 0.00000 0.00336 0.00335 3.10080 D11 -0.61778 -0.00063 0.00000 -0.00898 -0.00897 -0.62675 D12 1.19469 -0.00013 0.00000 -0.00082 -0.00082 1.19387 D13 0.95852 0.00032 0.00000 0.00088 0.00088 0.95941 D14 3.10614 0.00005 0.00000 -0.00179 -0.00179 3.10435 D15 -1.15749 0.00013 0.00000 -0.00122 -0.00122 -1.15870 D16 3.10611 0.00005 0.00000 -0.00176 -0.00177 3.10434 D17 -1.02946 -0.00022 0.00000 -0.00443 -0.00443 -1.03390 D18 0.99010 -0.00014 0.00000 -0.00387 -0.00387 0.98623 D19 -1.15749 0.00013 0.00000 -0.00121 -0.00121 -1.15870 D20 0.99012 -0.00014 0.00000 -0.00388 -0.00388 0.98624 D21 3.00968 -0.00006 0.00000 -0.00331 -0.00331 3.00637 D22 -0.95792 -0.00036 0.00000 -0.00122 -0.00122 -0.95914 D23 -3.10506 -0.00010 0.00000 0.00089 0.00090 -3.10416 D24 1.15835 -0.00018 0.00000 0.00076 0.00076 1.15911 D25 -3.10505 -0.00010 0.00000 0.00089 0.00089 -3.10416 D26 1.03100 0.00017 0.00000 0.00300 0.00300 1.03400 D27 -0.98877 0.00009 0.00000 0.00286 0.00286 -0.98591 D28 1.15833 -0.00018 0.00000 0.00077 0.00077 1.15911 D29 -0.98880 0.00009 0.00000 0.00288 0.00289 -0.98591 D30 -3.00858 0.00001 0.00000 0.00275 0.00275 -3.00583 D31 -1.59503 0.00004 0.00000 0.00265 0.00265 -1.59238 D32 0.30783 0.00040 0.00000 0.00678 0.00677 0.31460 D33 2.87574 -0.00046 0.00000 -0.00553 -0.00552 2.87022 D34 1.19461 -0.00013 0.00000 -0.00079 -0.00079 1.19382 D35 3.09747 0.00024 0.00000 0.00334 0.00333 3.10080 D36 -0.61781 -0.00063 0.00000 -0.00896 -0.00896 -0.62677 D37 1.59444 -0.00013 0.00000 -0.00145 -0.00145 1.59299 D38 -0.31063 -0.00039 0.00000 -0.00374 -0.00374 -0.31437 D39 -2.87164 0.00027 0.00000 0.00109 0.00109 -2.87055 D40 -1.19520 0.00003 0.00000 0.00200 0.00199 -1.19320 D41 -3.10027 -0.00023 0.00000 -0.00029 -0.00029 -3.10056 D42 0.62190 0.00043 0.00000 0.00454 0.00454 0.62644 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.018211 0.001800 NO RMS Displacement 0.005865 0.001200 NO Predicted change in Energy=-5.719114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407494 -0.000496 -0.309256 2 1 0 1.776874 -0.000613 -1.319797 3 6 0 0.984974 1.205527 0.234817 4 1 0 1.298085 2.124897 -0.227969 5 1 0 0.854805 1.277693 1.298745 6 6 0 0.982224 -1.206027 0.234108 7 1 0 1.293490 -2.125733 -0.229159 8 1 0 0.852275 -1.278369 1.297971 9 6 0 -1.407475 0.000311 0.309196 10 1 0 -1.776957 0.000435 1.319699 11 6 0 -0.982864 -1.205483 -0.234100 12 1 0 -1.294685 -2.124986 0.229199 13 1 0 -0.852917 -1.277954 -1.297954 14 6 0 -0.984247 1.206080 -0.234891 15 1 0 -1.296880 2.125632 0.227857 16 1 0 -0.853992 1.278155 -1.298816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 C 1.388895 2.121015 0.000000 4 H 2.129758 2.437030 1.075848 0.000000 5 H 2.127182 3.056312 1.074289 1.801418 0.000000 6 C 1.389030 2.121111 2.411555 3.377622 2.705283 7 H 2.129799 2.437065 3.377536 4.250632 3.756361 8 H 2.127065 3.056183 2.705114 3.756255 2.556064 9 C 2.882106 3.576828 2.679905 3.481733 2.780077 10 H 3.576901 4.426811 3.202730 4.045305 2.925406 11 C 2.677957 3.201032 3.147258 4.036606 3.448594 12 H 3.479248 4.043121 4.035987 4.999296 4.164428 13 H 2.778288 2.923676 3.448900 4.165462 4.023742 14 C 2.679884 3.202642 2.024465 2.460348 2.395680 15 H 3.481745 4.045258 2.460386 2.634696 2.548637 16 H 2.780017 2.925260 2.395642 2.548553 3.109230 6 7 8 9 10 6 C 0.000000 7 H 1.075808 0.000000 8 H 1.074209 1.801339 0.000000 9 C 2.677974 3.479238 2.778339 0.000000 10 H 3.201115 4.043166 2.923811 1.075933 0.000000 11 C 2.020096 2.455335 2.391712 1.389029 2.121111 12 H 2.455366 2.628449 2.543319 2.129790 2.437045 13 H 2.391679 2.543249 3.105883 2.127070 3.056180 14 C 3.147256 4.035975 3.448907 1.388896 2.121018 15 H 4.036620 4.999298 4.165481 2.129750 2.437017 16 H 3.448579 4.164408 4.023737 2.127188 3.056313 11 12 13 14 15 11 C 0.000000 12 H 1.075809 0.000000 13 H 1.074209 1.801338 0.000000 14 C 2.411563 3.377536 2.705139 0.000000 15 H 3.377622 4.250618 3.756275 1.075849 0.000000 16 H 2.705306 3.756382 2.556109 1.074289 1.801415 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 1.414098 0.000077 0.277398 2 1 0 1.806186 0.000075 1.279347 3 6 0 0.979079 -1.205822 -0.257016 4 1 0 1.302301 -2.125285 0.198576 5 1 0 0.824917 -1.277934 -1.317738 6 6 0 0.977004 1.205733 -0.256218 7 1 0 1.298896 2.125346 0.199917 8 1 0 0.823103 1.278129 -1.316878 9 6 0 -1.414110 0.000049 -0.277380 10 1 0 -1.806299 0.000043 -1.279288 11 6 0 -0.977018 1.205717 0.256210 12 1 0 -1.298963 2.125313 -0.199925 13 1 0 -0.823080 1.278135 1.316862 14 6 0 -0.979042 -1.205845 0.257006 15 1 0 -1.302289 -2.125304 -0.198580 16 1 0 -0.824834 -1.277974 1.317719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933082 4.0268754 2.4696134 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 231.7176797731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000719 -0.000038 Ang= -0.08 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) = -231.619319952 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000349290 0.000534711 -0.000303991 2 1 -0.000037179 0.000005413 0.000043948 3 6 0.000282843 0.000004062 0.000074234 4 1 -0.000017983 0.000103352 -0.000045655 5 1 -0.000186573 -0.000027252 -0.000072373 6 6 -0.000535761 -0.000499036 0.000217342 7 1 0.000159832 -0.000121760 0.000013857 8 1 0.000034658 0.000000752 0.000045466 9 6 0.000348792 0.000535415 0.000302845 10 1 0.000039862 0.000005814 -0.000042361 11 6 0.000534348 -0.000500622 -0.000217087 12 1 -0.000158349 -0.000121809 -0.000014354 13 1 -0.000035542 0.000001297 -0.000045848 14 6 -0.000285017 0.000004120 -0.000074192 15 1 0.000020079 0.000103727 0.000045750 16 1 0.000185280 -0.000028183 0.000072421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535761 RMS 0.000230074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605485 RMS 0.000128282 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 --- -0.05487 0.00828 0.01387 0.01999 0.02405 Eigenvalues --- 0.02451 0.03561 0.04530 0.06034 0.06108 Eigenvalues --- 0.06230 0.06349 0.07044 0.07097 0.07306 Eigenvalues --- 0.07722 0.07998 0.08007 0.08287 0.08525 Eigenvalues --- 0.09252 0.10627 0.11522 0.14745 0.15106 Eigenvalues --- 0.15260 0.16975 0.22075 0.36482 0.36489 Eigenvalues --- 0.36697 0.36701 0.36715 0.36718 0.36838 Eigenvalues --- 0.36849 0.36888 0.36910 0.44354 0.47792 Eigenvalues --- 0.49002 0.49287 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A12 1 0.63265 -0.58741 -0.11479 -0.11477 0.10219 A19 D10 D35 R11 R3 1 0.10218 0.09838 0.09824 0.09713 0.09711 RFO step: Lambda0=1.578553080D-06 Lambda=-6.77507818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142372 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R2 2.62463 -0.00001 0.00000 0.00072 0.00072 2.62535 R3 2.62489 0.00060 0.00000 0.00056 0.00056 2.62544 R4 2.03306 0.00010 0.00000 0.00028 0.00028 2.03333 R5 2.03011 -0.00005 0.00000 -0.00008 -0.00008 2.03003 R6 3.82568 -0.00027 0.00000 -0.00730 -0.00730 3.81839 R7 2.03298 0.00014 0.00000 0.00036 0.00036 2.03335 R8 2.02996 0.00004 0.00000 0.00009 0.00009 2.03006 R9 3.81743 -0.00037 0.00000 0.00088 0.00088 3.81831 R10 2.03322 -0.00005 0.00000 -0.00013 -0.00013 2.03309 R11 2.62488 0.00061 0.00000 0.00056 0.00056 2.62544 R12 2.62463 -0.00001 0.00000 0.00071 0.00072 2.62535 R13 2.03298 0.00014 0.00000 0.00036 0.00036 2.03335 R14 2.02996 0.00004 0.00000 0.00010 0.00010 2.03006 R15 2.03306 0.00010 0.00000 0.00028 0.00028 2.03334 R16 2.03011 -0.00005 0.00000 -0.00008 -0.00008 2.03003 A1 2.06287 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A2 2.06283 -0.00006 0.00000 -0.00026 -0.00026 2.06257 A3 2.10278 0.00014 0.00000 0.00081 0.00081 2.10359 A4 2.07715 0.00006 0.00000 -0.00002 -0.00002 2.07714 A5 2.07504 0.00001 0.00000 0.00008 0.00008 2.07512 A6 1.77753 -0.00004 0.00000 0.00012 0.00012 1.77765 A7 1.98654 0.00001 0.00000 -0.00009 -0.00009 1.98644 A8 1.75489 -0.00002 0.00000 -0.00008 -0.00008 1.75481 A9 1.68293 -0.00009 0.00000 0.00002 0.00002 1.68295 A10 2.07708 0.00006 0.00000 -0.00004 -0.00004 2.07703 A11 2.07476 -0.00006 0.00000 0.00010 0.00010 2.07486 A12 1.77923 -0.00013 0.00000 -0.00156 -0.00156 1.77767 A13 1.98658 -0.00003 0.00000 -0.00023 -0.00023 1.98635 A14 1.75369 0.00006 0.00000 0.00140 0.00140 1.75509 A15 1.68291 0.00013 0.00000 0.00056 0.00056 1.68347 A16 2.06283 -0.00006 0.00000 -0.00026 -0.00026 2.06257 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A18 2.10279 0.00014 0.00000 0.00080 0.00080 2.10359 A19 1.77925 -0.00013 0.00000 -0.00157 -0.00157 1.77767 A20 1.75373 0.00006 0.00000 0.00139 0.00139 1.75511 A21 1.68288 0.00013 0.00000 0.00058 0.00058 1.68345 A22 2.07706 0.00006 0.00000 -0.00004 -0.00003 2.07703 A23 2.07477 -0.00006 0.00000 0.00010 0.00010 2.07486 A24 1.98657 -0.00003 0.00000 -0.00022 -0.00022 1.98635 A25 1.77755 -0.00005 0.00000 0.00011 0.00011 1.77765 A26 1.75494 -0.00003 0.00000 -0.00011 -0.00011 1.75483 A27 1.68289 -0.00009 0.00000 0.00004 0.00004 1.68293 A28 2.07714 0.00007 0.00000 -0.00001 -0.00001 2.07713 A29 2.07505 0.00001 0.00000 0.00007 0.00007 2.07512 A30 1.98653 0.00001 0.00000 -0.00009 -0.00009 1.98644 D1 -0.31442 0.00008 0.00000 -0.00050 -0.00050 -0.31492 D2 -2.87062 -0.00008 0.00000 -0.00041 -0.00041 -2.87103 D3 1.59288 0.00005 0.00000 -0.00053 -0.00053 1.59236 D4 -3.10055 -0.00003 0.00000 -0.00134 -0.00134 -3.10189 D5 0.62642 -0.00019 0.00000 -0.00125 -0.00125 0.62518 D6 -1.19325 -0.00006 0.00000 -0.00137 -0.00137 -1.19462 D7 0.31466 0.00005 0.00000 0.00055 0.00055 0.31521 D8 2.87029 -0.00002 0.00000 0.00016 0.00016 2.87046 D9 -1.59227 0.00003 0.00000 -0.00011 -0.00011 -1.59238 D10 3.10080 0.00016 0.00000 0.00139 0.00139 3.10219 D11 -0.62675 0.00009 0.00000 0.00100 0.00100 -0.62575 D12 1.19387 0.00014 0.00000 0.00073 0.00073 1.19460 D13 0.95941 -0.00007 0.00000 -0.00038 -0.00038 0.95902 D14 3.10435 -0.00002 0.00000 -0.00039 -0.00039 3.10396 D15 -1.15870 -0.00004 0.00000 -0.00050 -0.00050 -1.15920 D16 3.10434 -0.00003 0.00000 -0.00039 -0.00039 3.10395 D17 -1.03390 0.00002 0.00000 -0.00040 -0.00040 -1.03430 D18 0.98623 0.00001 0.00000 -0.00051 -0.00051 0.98573 D19 -1.15870 -0.00004 0.00000 -0.00050 -0.00050 -1.15920 D20 0.98624 0.00001 0.00000 -0.00051 -0.00051 0.98573 D21 3.00637 -0.00001 0.00000 -0.00062 -0.00062 3.00576 D22 -0.95914 0.00010 0.00000 0.00021 0.00021 -0.95894 D23 -3.10416 0.00006 0.00000 0.00029 0.00029 -3.10387 D24 1.15911 0.00004 0.00000 0.00008 0.00008 1.15919 D25 -3.10416 0.00006 0.00000 0.00029 0.00029 -3.10387 D26 1.03400 0.00002 0.00000 0.00038 0.00038 1.03438 D27 -0.98591 0.00001 0.00000 0.00016 0.00016 -0.98574 D28 1.15911 0.00004 0.00000 0.00008 0.00008 1.15919 D29 -0.98591 0.00001 0.00000 0.00017 0.00017 -0.98575 D30 -3.00583 -0.00001 0.00000 -0.00005 -0.00005 -3.00587 D31 -1.59238 0.00004 0.00000 -0.00004 -0.00004 -1.59242 D32 0.31460 0.00005 0.00000 0.00059 0.00059 0.31519 D33 2.87022 -0.00002 0.00000 0.00021 0.00021 2.87043 D34 1.19382 0.00015 0.00000 0.00076 0.00076 1.19458 D35 3.10080 0.00016 0.00000 0.00139 0.00139 3.10219 D36 -0.62677 0.00009 0.00000 0.00101 0.00101 -0.62575 D37 1.59299 0.00004 0.00000 -0.00059 -0.00059 1.59240 D38 -0.31437 0.00008 0.00000 -0.00053 -0.00053 -0.31490 D39 -2.87055 -0.00008 0.00000 -0.00045 -0.00045 -2.87101 D40 -1.19320 -0.00006 0.00000 -0.00139 -0.00139 -1.19460 D41 -3.10056 -0.00003 0.00000 -0.00133 -0.00133 -3.10189 D42 0.62644 -0.00019 0.00000 -0.00125 -0.00125 0.62519 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003941 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-2.599051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405880 -0.000453 -0.309326 2 1 0 1.774961 -0.000576 -1.319903 3 6 0 0.983049 1.205991 0.234538 4 1 0 1.296243 2.125394 -0.228463 5 1 0 0.852719 1.278487 1.298382 6 6 0 0.982351 -1.206704 0.234551 7 1 0 1.295311 -2.126235 -0.228369 8 1 0 0.852567 -1.279025 1.298486 9 6 0 -1.405857 0.000353 0.309275 10 1 0 -1.774978 0.000474 1.319837 11 6 0 -0.983001 -1.206159 -0.234549 12 1 0 -1.296498 -2.125491 0.228404 13 1 0 -0.853238 -1.278600 -1.298478 14 6 0 -0.982334 1.206541 -0.234620 15 1 0 -1.295026 2.126133 0.228349 16 1 0 -0.851946 1.278937 -1.298463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389274 2.121136 0.000000 4 H 2.130208 2.437245 1.075994 0.000000 5 H 2.127534 3.056460 1.074246 1.801449 0.000000 6 C 1.389324 2.121156 2.412695 3.378726 2.706422 7 H 2.130195 2.437199 3.378687 4.251630 3.757525 8 H 2.127431 3.056339 2.706347 3.757458 2.557512 9 C 2.878981 3.573769 2.676942 3.479412 2.777252 10 H 3.573797 4.423833 3.199665 4.042885 2.922083 11 C 2.676952 3.199653 3.147040 4.036612 3.448654 12 H 3.479625 4.043066 4.036725 5.000106 4.165460 13 H 2.777714 2.922539 3.448953 4.165618 4.024011 14 C 2.676935 3.199633 2.020604 2.456877 2.392215 15 H 3.479418 4.042870 2.456893 2.631226 2.544854 16 H 2.777230 2.922029 2.392200 2.544820 3.106362 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801410 0.000000 9 C 2.676960 3.479620 2.777738 0.000000 10 H 3.199686 4.043082 2.922595 1.075865 0.000000 11 C 2.020561 2.457089 2.392659 1.389324 2.121157 12 H 2.457104 2.631752 2.545596 2.130192 2.437191 13 H 2.392642 2.545561 3.107088 2.127435 3.056339 14 C 3.147041 4.036720 3.448959 1.389274 2.121137 15 H 4.036618 5.000107 4.165627 2.130204 2.437237 16 H 3.448651 4.165455 4.024013 2.127537 3.056461 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074259 1.801409 0.000000 14 C 2.412700 3.378688 2.706360 0.000000 15 H 3.378728 4.251625 3.757470 1.075995 0.000000 16 H 2.706435 3.757537 2.557537 1.074246 1.801448 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 1.412486 -0.000022 0.277510 2 1 0 1.804272 -0.000023 1.279504 3 6 0 0.977147 -1.206336 -0.256691 4 1 0 1.300443 -2.125837 0.199117 5 1 0 0.822830 -1.278776 -1.317324 6 6 0 0.977142 1.206360 -0.256661 7 1 0 1.300729 2.125793 0.199091 8 1 0 0.823409 1.278736 -1.317397 9 6 0 -1.412491 -0.000012 -0.277502 10 1 0 -1.804315 -0.000009 -1.279480 11 6 0 -0.977128 1.206369 0.256657 12 1 0 -1.300725 2.125800 -0.199095 13 1 0 -0.823375 1.278754 1.317389 14 6 0 -0.977152 -1.206331 0.256687 15 1 0 -1.300472 -2.125825 -0.199121 16 1 0 -0.822818 -1.278783 1.317316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897076 4.0336052 2.4712038 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 231.7473013574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000007 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) = -231.619322289 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.000000001 0.000025174 -0.000042845 2 1 -0.000007296 0.000004705 0.000000969 3 6 -0.000004425 -0.000049986 0.000010168 4 1 0.000034531 -0.000014247 0.000004259 5 1 0.000008574 -0.000030698 -0.000003021 6 6 -0.000043606 0.000031626 0.000011464 7 1 0.000018396 0.000013376 -0.000002113 8 1 -0.000034851 0.000020133 -0.000010538 9 6 0.000000103 0.000025013 0.000041998 10 1 0.000008203 0.000004677 -0.000000427 11 6 0.000043010 0.000031884 -0.000010873 12 1 -0.000017583 0.000013338 0.000001955 13 1 0.000034137 0.000020508 0.000010323 14 6 0.000003460 -0.000050158 -0.000009918 15 1 -0.000033588 -0.000014212 -0.000004302 16 1 -0.000009064 -0.000031135 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050158 RMS 0.000023082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079123 RMS 0.000021526 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 --- -0.05144 0.00823 0.01487 0.01937 0.02404 Eigenvalues --- 0.02452 0.03560 0.04531 0.05462 0.06037 Eigenvalues --- 0.06192 0.06233 0.07048 0.07149 0.07343 Eigenvalues --- 0.07737 0.07990 0.08004 0.08330 0.08764 Eigenvalues --- 0.09249 0.10507 0.11519 0.14752 0.15111 Eigenvalues --- 0.15778 0.16976 0.22075 0.36482 0.36487 Eigenvalues --- 0.36698 0.36706 0.36715 0.36728 0.36841 Eigenvalues --- 0.36851 0.36888 0.36907 0.44344 0.47937 Eigenvalues --- 0.49001 0.49573 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 R11 1 0.63117 -0.57065 -0.11566 -0.11558 0.10155 R3 A19 A12 D10 D35 1 0.10149 0.09847 0.09836 0.09488 0.09480 RFO step: Lambda0=3.117124817D-08 Lambda=-3.93167411D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036454 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R2 2.62535 -0.00008 0.00000 -0.00012 -0.00012 2.62523 R3 2.62544 -0.00005 0.00000 -0.00013 -0.00013 2.62531 R4 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R5 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81839 0.00003 0.00000 -0.00070 -0.00070 3.81769 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R9 3.81831 -0.00006 0.00000 -0.00041 -0.00041 3.81789 R10 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62544 -0.00005 0.00000 -0.00013 -0.00013 2.62531 R12 2.62535 -0.00008 0.00000 -0.00012 -0.00012 2.62523 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A2 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A3 2.10359 -0.00003 0.00000 -0.00047 -0.00047 2.10312 A4 2.07714 -0.00003 0.00000 -0.00017 -0.00017 2.07696 A5 2.07512 0.00000 0.00000 -0.00025 -0.00025 2.07486 A6 1.77765 0.00000 0.00000 0.00006 0.00006 1.77771 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75481 0.00003 0.00000 0.00039 0.00039 1.75520 A9 1.68295 0.00000 0.00000 0.00020 0.00020 1.68315 A10 2.07703 -0.00002 0.00000 -0.00010 -0.00010 2.07694 A11 2.07486 0.00001 0.00000 -0.00002 -0.00002 2.07484 A12 1.77767 0.00002 0.00000 -0.00003 -0.00003 1.77763 A13 1.98635 0.00001 0.00000 0.00015 0.00015 1.98650 A14 1.75509 0.00001 0.00000 0.00022 0.00022 1.75531 A15 1.68347 -0.00003 0.00000 -0.00025 -0.00025 1.68323 A16 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A17 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A18 2.10359 -0.00003 0.00000 -0.00047 -0.00047 2.10312 A19 1.77767 0.00001 0.00000 -0.00004 -0.00004 1.77763 A20 1.75511 0.00001 0.00000 0.00021 0.00021 1.75532 A21 1.68345 -0.00002 0.00000 -0.00023 -0.00023 1.68322 A22 2.07703 -0.00002 0.00000 -0.00009 -0.00009 2.07693 A23 2.07486 0.00001 0.00000 -0.00002 -0.00002 2.07484 A24 1.98635 0.00001 0.00000 0.00015 0.00015 1.98650 A25 1.77765 0.00000 0.00000 0.00006 0.00006 1.77771 A26 1.75483 0.00003 0.00000 0.00038 0.00038 1.75521 A27 1.68293 0.00000 0.00000 0.00021 0.00021 1.68314 A28 2.07713 -0.00003 0.00000 -0.00017 -0.00017 2.07696 A29 2.07512 0.00000 0.00000 -0.00026 -0.00026 2.07486 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 -0.31492 -0.00001 0.00000 -0.00053 -0.00053 -0.31544 D2 -2.87103 0.00001 0.00000 0.00011 0.00011 -2.87092 D3 1.59236 0.00001 0.00000 -0.00008 -0.00008 1.59227 D4 -3.10189 -0.00002 0.00000 -0.00060 -0.00060 -3.10249 D5 0.62518 0.00001 0.00000 0.00004 0.00004 0.62521 D6 -1.19462 0.00001 0.00000 -0.00016 -0.00016 -1.19478 D7 0.31521 0.00001 0.00000 0.00035 0.00035 0.31556 D8 2.87046 0.00002 0.00000 0.00047 0.00047 2.87092 D9 -1.59238 0.00000 0.00000 0.00015 0.00015 -1.59224 D10 3.10219 0.00001 0.00000 0.00042 0.00042 3.10261 D11 -0.62575 0.00002 0.00000 0.00053 0.00053 -0.62522 D12 1.19460 0.00000 0.00000 0.00021 0.00021 1.19481 D13 0.95902 0.00003 0.00000 0.00042 0.00042 0.95944 D14 3.10396 0.00001 0.00000 0.00040 0.00040 3.10435 D15 -1.15920 0.00003 0.00000 0.00061 0.00061 -1.15860 D16 3.10395 0.00001 0.00000 0.00040 0.00040 3.10435 D17 -1.03430 -0.00001 0.00000 0.00038 0.00038 -1.03392 D18 0.98573 0.00001 0.00000 0.00059 0.00059 0.98631 D19 -1.15920 0.00003 0.00000 0.00061 0.00061 -1.15860 D20 0.98573 0.00001 0.00000 0.00058 0.00058 0.98632 D21 3.00576 0.00003 0.00000 0.00079 0.00079 3.00655 D22 -0.95894 -0.00003 0.00000 -0.00060 -0.00060 -0.95954 D23 -3.10387 -0.00001 0.00000 -0.00056 -0.00056 -3.10443 D24 1.15919 -0.00002 0.00000 -0.00070 -0.00070 1.15848 D25 -3.10387 -0.00001 0.00000 -0.00056 -0.00056 -3.10443 D26 1.03438 0.00001 0.00000 -0.00053 -0.00053 1.03385 D27 -0.98574 0.00000 0.00000 -0.00067 -0.00067 -0.98641 D28 1.15919 -0.00002 0.00000 -0.00070 -0.00070 1.15848 D29 -0.98575 0.00000 0.00000 -0.00067 -0.00067 -0.98642 D30 -3.00587 -0.00001 0.00000 -0.00081 -0.00081 -3.00668 D31 -1.59242 0.00000 0.00000 0.00018 0.00018 -1.59225 D32 0.31519 0.00001 0.00000 0.00037 0.00037 0.31556 D33 2.87043 0.00002 0.00000 0.00049 0.00049 2.87092 D34 1.19458 0.00000 0.00000 0.00023 0.00023 1.19480 D35 3.10219 0.00001 0.00000 0.00042 0.00042 3.10261 D36 -0.62575 0.00002 0.00000 0.00054 0.00054 -0.62522 D37 1.59240 0.00001 0.00000 -0.00011 -0.00011 1.59228 D38 -0.31490 -0.00001 0.00000 -0.00054 -0.00054 -0.31544 D39 -2.87101 0.00001 0.00000 0.00009 0.00009 -2.87092 D40 -1.19460 0.00001 0.00000 -0.00017 -0.00017 -1.19477 D41 -3.10189 -0.00002 0.00000 -0.00060 -0.00060 -3.10249 D42 0.62519 0.00001 0.00000 0.00003 0.00003 0.62522 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.809894D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! 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) 118.179 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1767 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5266 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0111 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8954 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8516 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8149 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5432 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4257 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0052 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8806 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8527 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8094 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5595 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4559 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1767 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.179 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5269 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8531 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5605 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4548 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0048 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.881 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8093 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.852 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5442 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4247 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0106 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8957 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8147 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0433 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4981 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2353 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7252 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4466 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.06 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.465 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2368 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7424 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8526 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4456 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.948 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8436 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4175 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8435 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2609 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4781 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4173 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4783 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2172 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.943 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8387 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4166 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8386 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2657 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.479 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4165 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4792 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2239 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2391 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0589 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4636 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4443 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7424 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8529 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2376 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0423 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4965 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4454 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7253 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405880 -0.000453 -0.309326 2 1 0 1.774961 -0.000576 -1.319903 3 6 0 0.983049 1.205991 0.234538 4 1 0 1.296243 2.125394 -0.228463 5 1 0 0.852719 1.278487 1.298382 6 6 0 0.982351 -1.206704 0.234551 7 1 0 1.295311 -2.126235 -0.228369 8 1 0 0.852567 -1.279025 1.298486 9 6 0 -1.405857 0.000353 0.309275 10 1 0 -1.774978 0.000474 1.319837 11 6 0 -0.983001 -1.206159 -0.234549 12 1 0 -1.296498 -2.125491 0.228404 13 1 0 -0.853238 -1.278600 -1.298478 14 6 0 -0.982334 1.206541 -0.234620 15 1 0 -1.295026 2.126133 0.228349 16 1 0 -0.851946 1.278937 -1.298463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389274 2.121136 0.000000 4 H 2.130208 2.437245 1.075994 0.000000 5 H 2.127534 3.056460 1.074246 1.801449 0.000000 6 C 1.389324 2.121156 2.412695 3.378726 2.706422 7 H 2.130195 2.437199 3.378687 4.251630 3.757525 8 H 2.127431 3.056339 2.706347 3.757458 2.557512 9 C 2.878981 3.573769 2.676942 3.479412 2.777252 10 H 3.573797 4.423833 3.199665 4.042885 2.922083 11 C 2.676952 3.199653 3.147040 4.036612 3.448654 12 H 3.479625 4.043066 4.036725 5.000106 4.165460 13 H 2.777714 2.922539 3.448953 4.165618 4.024011 14 C 2.676935 3.199633 2.020604 2.456877 2.392215 15 H 3.479418 4.042870 2.456893 2.631226 2.544854 16 H 2.777230 2.922029 2.392200 2.544820 3.106362 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801410 0.000000 9 C 2.676960 3.479620 2.777738 0.000000 10 H 3.199686 4.043082 2.922595 1.075865 0.000000 11 C 2.020561 2.457089 2.392659 1.389324 2.121157 12 H 2.457104 2.631752 2.545596 2.130192 2.437191 13 H 2.392642 2.545561 3.107088 2.127435 3.056339 14 C 3.147041 4.036720 3.448959 1.389274 2.121137 15 H 4.036618 5.000107 4.165627 2.130204 2.437237 16 H 3.448651 4.165455 4.024013 2.127537 3.056461 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074259 1.801409 0.000000 14 C 2.412700 3.378688 2.706360 0.000000 15 H 3.378728 4.251625 3.757470 1.075995 0.000000 16 H 2.706435 3.757537 2.557537 1.074246 1.801448 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 1.412486 -0.000022 0.277510 2 1 0 1.804272 -0.000023 1.279504 3 6 0 0.977147 -1.206336 -0.256691 4 1 0 1.300443 -2.125837 0.199117 5 1 0 0.822830 -1.278776 -1.317324 6 6 0 0.977142 1.206360 -0.256661 7 1 0 1.300729 2.125793 0.199091 8 1 0 0.823409 1.278736 -1.317397 9 6 0 -1.412491 -0.000012 -0.277502 10 1 0 -1.804315 -0.000009 -1.279480 11 6 0 -0.977128 1.206369 0.256657 12 1 0 -1.300725 2.125800 -0.199095 13 1 0 -0.823375 1.278754 1.317389 14 6 0 -0.977152 -1.206331 0.256687 15 1 0 -1.300472 -2.125825 -0.199121 16 1 0 -0.822818 -1.278783 1.317316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897076 4.0336052 2.4712038 ********************************************************************** 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03222 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65466 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47892 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20671 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34110 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97943 0.98262 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09164 1.12135 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40628 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45970 1.48820 1.61274 1.62743 1.67665 Alpha virt. eigenvalues -- 1.77722 1.95827 2.00054 2.28263 2.30777 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303577 0.407693 0.438550 -0.044481 -0.049686 0.438402 2 H 0.407693 0.468787 -0.042403 -0.002379 0.002274 -0.042400 3 C 0.438550 -0.042403 5.373069 0.387627 0.397064 -0.112734 4 H -0.044481 -0.002379 0.387627 0.471777 -0.024085 0.003382 5 H -0.049686 0.002274 0.397064 -0.024085 0.474358 0.000560 6 C 0.438402 -0.042400 -0.112734 0.003382 0.000560 5.372915 7 H -0.044481 -0.002381 0.003383 -0.000062 -0.000042 0.387626 8 H -0.049711 0.002275 0.000556 -0.000042 0.001851 0.397054 9 C -0.052690 0.000010 -0.055781 0.001085 -0.006382 -0.055778 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000220 11 C -0.055780 0.000220 -0.018454 0.000187 0.000460 0.093469 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006373 0.000397 0.000460 -0.000011 -0.000005 -0.020977 14 C -0.055782 0.000218 0.093224 -0.010556 -0.020996 -0.018454 15 H 0.001085 -0.000016 -0.010555 -0.000292 -0.000564 0.000187 16 H -0.006383 0.000398 -0.020998 -0.000564 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044481 -0.049711 -0.052690 0.000010 -0.055780 0.001084 2 H -0.002381 0.002275 0.000010 0.000004 0.000220 -0.000016 3 C 0.003383 0.000556 -0.055781 0.000218 -0.018454 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001851 -0.006382 0.000397 0.000460 -0.000011 6 C 0.387626 0.397054 -0.055778 0.000220 0.093469 -0.010556 7 H 0.471803 -0.024092 0.001084 -0.000016 -0.010557 -0.000291 8 H -0.024092 0.474413 -0.006373 0.000396 -0.020976 -0.000562 9 C 0.001084 -0.006373 5.303573 0.407693 0.438401 -0.044482 10 H -0.000016 0.000396 0.407693 0.468785 -0.042400 -0.002381 11 C -0.010557 -0.020976 0.438401 -0.042400 5.372915 0.387626 12 H -0.000291 -0.000562 -0.044482 -0.002381 0.387626 0.471804 13 H -0.000562 0.000957 -0.049710 0.002275 0.397054 -0.024092 14 C 0.000187 0.000460 0.438549 -0.042403 -0.112732 0.003383 15 H 0.000000 -0.000011 -0.044481 -0.002379 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049686 0.002274 0.000560 -0.000042 13 14 15 16 1 C -0.006373 -0.055782 0.001085 -0.006383 2 H 0.000397 0.000218 -0.000016 0.000398 3 C 0.000460 0.093224 -0.010555 -0.020998 4 H -0.000011 -0.010556 -0.000292 -0.000564 5 H -0.000005 -0.020996 -0.000564 0.000959 6 C -0.020977 -0.018454 0.000187 0.000460 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049710 0.438549 -0.044481 -0.049686 10 H 0.002275 -0.042403 -0.002379 0.002274 11 C 0.397054 -0.112732 0.003382 0.000560 12 H -0.024092 0.003383 -0.000062 -0.000042 13 H 0.474414 0.000557 -0.000042 0.001851 14 C 0.000557 5.373069 0.387627 0.397064 15 H -0.000042 0.387627 0.471779 -0.024086 16 H 0.001851 0.397064 -0.024086 0.474359 Mulliken charges: 1 1 C -0.225034 2 H 0.207322 3 C -0.433413 4 H 0.218430 5 H 0.223849 6 C -0.433374 7 H 0.218413 8 H 0.223809 9 C -0.225034 10 H 0.207323 11 C -0.433375 12 H 0.218411 13 H 0.223809 14 C -0.433414 15 H 0.218428 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017712 3 C 0.008866 6 C 0.008847 9 C -0.017710 11 C 0.008845 14 C 0.008864 Electronic spatial extent (au): = 569.9566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8767 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3257 ZZ= 2.0876 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0050 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0005 YYZ= 0.0001 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6886 YYYY= -308.3029 ZZZZ= -86.4855 XXXY= 0.0002 XXXZ= 13.2336 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6490 ZZZY= 0.0000 XXYY= -111.5131 XXZZ= -73.4645 YYZZ= -68.8247 XXYZ= 0.0000 YYXZ= 4.0253 ZZXY= 0.0000 N-N= 2.317473013574D+02 E-N=-1.001834610221D+03 KE= 2.312258537222D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|DSB113|04-Mar-2016| 0||# opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity||T itle Card Required||0,1|C,1.405879679,-0.0004530146,-0.3093261936|H,1. 774960981,-0.0005762072,-1.3199034127|C,0.9830488783,1.205990917,0.234 5384991|H,1.2962431534,2.1253944327,-0.2284627809|H,0.8527192214,1.278 4873363,1.2983817281|C,0.9823512146,-1.2067043454,0.2345506335|H,1.295 3112749,-2.1262354735,-0.2283694199|H,0.8525668272,-1.2790248394,1.298 4861657|C,-1.4058573227,0.0003534323,0.3092748727|H,-1.7749777191,0.00 04741851,1.3198373656|C,-0.9830014513,-1.2061587101,-0.2345485608|H,-1 .2964979875,-2.125491434,0.2284039252|H,-0.853237942,-1.2785995997,-1. 2984781209|C,-0.9823339992,1.2065414247,-0.2346200581|H,-1.295025552,2 .1261329351,0.2283491988|H,-0.8519460961,1.2789374308,-1.2984628118||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=3.125e-009|RMSF =2.308e-005|Dipole=-0.0000045,0.000168,0.0000019|Quadrupole=-4.0896483 ,2.4725466,1.6171017,0.0018299,-1.377806,0.0003741|PG=C01 [X(C6H10)]|| @ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 18:54:22 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=2,116=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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.405879679,-0.0004530146,-0.3093261936 H,0,1.774960981,-0.0005762072,-1.3199034127 C,0,0.9830488783,1.205990917,0.2345384991 H,0,1.2962431534,2.1253944327,-0.2284627809 H,0,0.8527192214,1.2784873363,1.2983817281 C,0,0.9823512146,-1.2067043454,0.2345506335 H,0,1.2953112749,-2.1262354735,-0.2283694199 H,0,0.8525668272,-1.2790248394,1.2984861657 C,0,-1.4058573227,0.0003534323,0.3092748727 H,0,-1.7749777191,0.0004741851,1.3198373656 C,0,-0.9830014513,-1.2061587101,-0.2345485608 H,0,-1.2964979875,-2.125491434,0.2284039252 H,0,-0.853237942,-1.2785995997,-1.2984781209 C,0,-0.9823339992,1.2065414247,-0.2346200581 H,0,-1.295025552,2.1261329351,0.2283491988 H,0,-0.8519460961,1.2789374308,-1.2984628118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 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) 118.179 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1767 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5266 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0111 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8954 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8516 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8149 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5432 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4257 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0052 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8806 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8527 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8094 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5595 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4559 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1767 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.179 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5269 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8531 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5605 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4548 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0048 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.881 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8093 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.852 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5442 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4247 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0106 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8957 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8147 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0433 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4981 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2353 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7252 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4466 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.06 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.465 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2368 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7424 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8526 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4456 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.948 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8436 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.4175 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8435 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2609 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4781 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4173 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.4783 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2172 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.943 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8387 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4166 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8386 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2657 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.479 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.4165 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4792 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2239 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2391 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0589 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4636 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4443 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7424 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8529 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2376 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0423 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4965 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4454 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7253 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8205 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 1.405880 -0.000453 -0.309326 2 1 0 1.774961 -0.000576 -1.319903 3 6 0 0.983049 1.205991 0.234538 4 1 0 1.296243 2.125394 -0.228463 5 1 0 0.852719 1.278487 1.298382 6 6 0 0.982351 -1.206704 0.234551 7 1 0 1.295311 -2.126235 -0.228369 8 1 0 0.852567 -1.279025 1.298486 9 6 0 -1.405857 0.000353 0.309275 10 1 0 -1.774978 0.000474 1.319837 11 6 0 -0.983001 -1.206159 -0.234549 12 1 0 -1.296498 -2.125491 0.228404 13 1 0 -0.853238 -1.278600 -1.298478 14 6 0 -0.982334 1.206541 -0.234620 15 1 0 -1.295026 2.126133 0.228349 16 1 0 -0.851946 1.278937 -1.298463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389274 2.121136 0.000000 4 H 2.130208 2.437245 1.075994 0.000000 5 H 2.127534 3.056460 1.074246 1.801449 0.000000 6 C 1.389324 2.121156 2.412695 3.378726 2.706422 7 H 2.130195 2.437199 3.378687 4.251630 3.757525 8 H 2.127431 3.056339 2.706347 3.757458 2.557512 9 C 2.878981 3.573769 2.676942 3.479412 2.777252 10 H 3.573797 4.423833 3.199665 4.042885 2.922083 11 C 2.676952 3.199653 3.147040 4.036612 3.448654 12 H 3.479625 4.043066 4.036725 5.000106 4.165460 13 H 2.777714 2.922539 3.448953 4.165618 4.024011 14 C 2.676935 3.199633 2.020604 2.456877 2.392215 15 H 3.479418 4.042870 2.456893 2.631226 2.544854 16 H 2.777230 2.922029 2.392200 2.544820 3.106362 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074259 1.801410 0.000000 9 C 2.676960 3.479620 2.777738 0.000000 10 H 3.199686 4.043082 2.922595 1.075865 0.000000 11 C 2.020561 2.457089 2.392659 1.389324 2.121157 12 H 2.457104 2.631752 2.545596 2.130192 2.437191 13 H 2.392642 2.545561 3.107088 2.127435 3.056339 14 C 3.147041 4.036720 3.448959 1.389274 2.121137 15 H 4.036618 5.000107 4.165627 2.130204 2.437237 16 H 3.448651 4.165455 4.024013 2.127537 3.056461 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074259 1.801409 0.000000 14 C 2.412700 3.378688 2.706360 0.000000 15 H 3.378728 4.251625 3.757470 1.075995 0.000000 16 H 2.706435 3.757537 2.557537 1.074246 1.801448 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 1.412486 -0.000022 0.277510 2 1 0 1.804272 -0.000023 1.279504 3 6 0 0.977147 -1.206336 -0.256691 4 1 0 1.300443 -2.125837 0.199117 5 1 0 0.822830 -1.278776 -1.317324 6 6 0 0.977142 1.206360 -0.256661 7 1 0 1.300729 2.125793 0.199091 8 1 0 0.823409 1.278736 -1.317397 9 6 0 -1.412491 -0.000012 -0.277502 10 1 0 -1.804315 -0.000009 -1.279480 11 6 0 -0.977128 1.206369 0.256657 12 1 0 -1.300725 2.125800 -0.199095 13 1 0 -0.823375 1.278754 1.317389 14 6 0 -0.977152 -1.206331 0.256687 15 1 0 -1.300472 -2.125825 -0.199121 16 1 0 -0.822818 -1.278783 1.317316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897076 4.0336052 2.4712038 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 231.7473013574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(d).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) = -231.619322289 A.U. after 1 cycles NFock= 1 Conv=0.23D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.07D-10 5.75D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.39D-11 2.89D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.30D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.09D-14 8.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 302 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03222 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74761 -0.65466 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47892 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20671 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34110 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87995 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97943 0.98262 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09164 1.12135 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40628 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45970 1.48820 1.61274 1.62743 1.67665 Alpha virt. eigenvalues -- 1.77722 1.95827 2.00054 2.28263 2.30777 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303577 0.407693 0.438550 -0.044481 -0.049686 0.438402 2 H 0.407693 0.468787 -0.042403 -0.002379 0.002274 -0.042400 3 C 0.438550 -0.042403 5.373069 0.387627 0.397064 -0.112734 4 H -0.044481 -0.002379 0.387627 0.471777 -0.024085 0.003382 5 H -0.049686 0.002274 0.397064 -0.024085 0.474358 0.000560 6 C 0.438402 -0.042400 -0.112734 0.003382 0.000560 5.372915 7 H -0.044481 -0.002381 0.003383 -0.000062 -0.000042 0.387626 8 H -0.049711 0.002275 0.000556 -0.000042 0.001851 0.397054 9 C -0.052690 0.000010 -0.055781 0.001085 -0.006382 -0.055778 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000220 11 C -0.055780 0.000220 -0.018454 0.000187 0.000460 0.093469 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 13 H -0.006373 0.000397 0.000460 -0.000011 -0.000005 -0.020977 14 C -0.055782 0.000218 0.093224 -0.010556 -0.020996 -0.018454 15 H 0.001085 -0.000016 -0.010555 -0.000292 -0.000564 0.000187 16 H -0.006383 0.000398 -0.020998 -0.000564 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044481 -0.049711 -0.052690 0.000010 -0.055780 0.001084 2 H -0.002381 0.002275 0.000010 0.000004 0.000220 -0.000016 3 C 0.003383 0.000556 -0.055781 0.000218 -0.018454 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001851 -0.006382 0.000397 0.000460 -0.000011 6 C 0.387626 0.397054 -0.055778 0.000220 0.093469 -0.010556 7 H 0.471803 -0.024092 0.001084 -0.000016 -0.010557 -0.000291 8 H -0.024092 0.474413 -0.006373 0.000396 -0.020976 -0.000562 9 C 0.001084 -0.006373 5.303573 0.407693 0.438401 -0.044482 10 H -0.000016 0.000396 0.407693 0.468785 -0.042400 -0.002381 11 C -0.010557 -0.020976 0.438401 -0.042400 5.372915 0.387626 12 H -0.000291 -0.000562 -0.044482 -0.002381 0.387626 0.471804 13 H -0.000562 0.000957 -0.049710 0.002275 0.397054 -0.024092 14 C 0.000187 0.000460 0.438549 -0.042403 -0.112732 0.003383 15 H 0.000000 -0.000011 -0.044481 -0.002379 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049686 0.002274 0.000560 -0.000042 13 14 15 16 1 C -0.006373 -0.055782 0.001085 -0.006383 2 H 0.000397 0.000218 -0.000016 0.000398 3 C 0.000460 0.093224 -0.010555 -0.020998 4 H -0.000011 -0.010556 -0.000292 -0.000564 5 H -0.000005 -0.020996 -0.000564 0.000959 6 C -0.020977 -0.018454 0.000187 0.000460 7 H -0.000562 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049710 0.438549 -0.044481 -0.049686 10 H 0.002275 -0.042403 -0.002379 0.002274 11 C 0.397054 -0.112732 0.003382 0.000560 12 H -0.024092 0.003383 -0.000062 -0.000042 13 H 0.474414 0.000557 -0.000042 0.001851 14 C 0.000557 5.373069 0.387627 0.397064 15 H -0.000042 0.387627 0.471779 -0.024086 16 H 0.001851 0.397064 -0.024086 0.474359 Mulliken charges: 1 1 C -0.225034 2 H 0.207322 3 C -0.433413 4 H 0.218430 5 H 0.223849 6 C -0.433374 7 H 0.218413 8 H 0.223809 9 C -0.225034 10 H 0.207323 11 C -0.433375 12 H 0.218411 13 H 0.223809 14 C -0.433414 15 H 0.218428 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017712 3 C 0.008866 6 C 0.008847 9 C -0.017710 11 C 0.008845 14 C 0.008864 APT charges: 1 1 C -0.212452 2 H 0.027398 3 C 0.084207 4 H 0.018018 5 H -0.009690 6 C 0.084303 7 H 0.017964 8 H -0.009746 9 C -0.212447 10 H 0.027397 11 C 0.084300 12 H 0.017963 13 H -0.009747 14 C 0.084205 15 H 0.018017 16 H -0.009690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185054 3 C 0.092536 6 C 0.092520 9 C -0.185049 11 C 0.092516 14 C 0.092532 Electronic spatial extent (au): = 569.9566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8767 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3257 ZZ= 2.0876 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0050 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0005 YYZ= 0.0001 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6886 YYYY= -308.3029 ZZZZ= -86.4855 XXXY= 0.0002 XXXZ= 13.2336 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6490 ZZZY= 0.0000 XXYY= -111.5131 XXZZ= -73.4645 YYZZ= -68.8247 XXYZ= 0.0000 YYXZ= 4.0253 ZZXY= 0.0000 N-N= 2.317473013574D+02 E-N=-1.001834610207D+03 KE= 2.312258537176D+02 Exact polarizability: 64.160 0.000 70.954 5.797 0.000 49.767 Approx polarizability: 63.864 0.000 69.205 7.391 0.000 45.877 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 --- -817.8520 0.0005 0.0006 0.0006 1.8491 5.4463 Low frequencies --- 7.7268 209.5901 395.9423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0435183 2.5530706 0.4529461 Diagonal vibrational hyperpolarizability: -0.0012220 0.0288043 -0.0004299 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 -- -817.8520 209.5900 395.9423 Red. masses -- 9.8838 2.2190 6.7697 Frc consts -- 3.8952 0.0574 0.6253 IR Inten -- 5.8406 1.5747 0.0000 Raman Activ -- 0.0001 0.0000 16.9372 Depolar (P) -- 0.2303 0.7181 0.3834 Depolar (U) -- 0.3744 0.8359 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 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 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 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 -- 419.1986 421.9260 496.9148 Red. masses -- 4.3761 1.9982 1.8039 Frc consts -- 0.4531 0.2096 0.2624 IR Inten -- 0.0009 6.3647 0.0000 Raman Activ -- 17.2252 0.0028 3.8867 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 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 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9365 574.7042 876.2074 Red. masses -- 1.5775 2.6361 1.6032 Frc consts -- 0.2590 0.5130 0.7252 IR Inten -- 1.2935 0.0000 171.6342 Raman Activ -- 0.0000 36.2019 0.0006 Depolar (P) -- 0.7409 0.7495 0.7231 Depolar (U) -- 0.8512 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 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 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.12 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 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 0.12 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 -- 876.6318 905.3541 909.6205 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5707 0.5580 IR Inten -- 0.0104 30.1170 0.0000 Raman Activ -- 9.7577 0.0000 0.7359 Depolar (P) -- 0.7225 0.3814 0.7500 Depolar (U) -- 0.8389 0.5522 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 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 -0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.30 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 -0.30 -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 -- 1019.0771 1087.1330 1097.1610 Red. masses -- 1.2973 1.9483 1.2743 Frc consts -- 0.7938 1.3567 0.9038 IR Inten -- 3.5081 0.0000 38.3962 Raman Activ -- 0.0000 36.3725 0.0001 Depolar (P) -- 0.0951 0.1277 0.7488 Depolar (U) -- 0.1736 0.2265 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 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 -0.12 -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 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 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 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4003 1135.2393 1137.2053 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2918 0.7818 IR Inten -- 0.0007 4.3506 2.7738 Raman Activ -- 3.5536 0.0000 0.0000 Depolar (P) -- 0.7500 0.7464 0.0777 Depolar (U) -- 0.8571 0.8548 0.1441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 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 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 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 -- 1164.9116 1221.8696 1247.3601 Red. masses -- 1.2568 1.1709 1.2330 Frc consts -- 1.0048 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9749 12.5858 7.7179 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 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 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 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 -- 1267.1103 1367.9312 1391.4074 Red. masses -- 1.3421 1.4599 1.8716 Frc consts -- 1.2696 1.6096 2.1348 IR Inten -- 6.2132 2.9443 0.0000 Raman Activ -- 0.0000 0.0000 23.8477 Depolar (P) -- 0.7445 0.0908 0.2109 Depolar (U) -- 0.8535 0.1665 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 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 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 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 -- 1411.9988 1414.2714 1575.2847 Red. masses -- 1.3657 1.9615 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1715 4.9008 Raman Activ -- 26.1141 0.0000 0.0000 Depolar (P) -- 0.7500 0.7407 0.1988 Depolar (U) -- 0.8571 0.8510 0.3316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 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 -- 1605.9949 1677.7162 1679.4476 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1994 11.4854 Raman Activ -- 18.2946 0.0000 0.0000 Depolar (P) -- 0.7500 0.1345 0.7492 Depolar (U) -- 0.8571 0.2372 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 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 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 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 -- 1680.7189 1731.9548 3299.1182 Red. masses -- 1.2185 2.5154 1.0605 Frc consts -- 2.0279 4.4456 6.8005 IR Inten -- 0.0000 0.0000 18.9231 Raman Activ -- 18.7723 3.3386 0.2215 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.10 -0.30 0.15 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.34 0.18 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.34 0.18 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 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 0.10 0.30 0.15 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 34 35 36 A A A Frequencies -- 3299.6268 3303.9050 3305.9943 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7924 6.8397 6.8071 IR Inten -- 0.0838 0.0116 42.1461 Raman Activ -- 48.3873 148.2388 0.0338 Depolar (P) -- 0.7500 0.2714 0.4073 Depolar (U) -- 0.8571 0.4269 0.5788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.01 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.12 -0.34 0.18 -0.10 0.29 -0.15 -0.11 0.31 -0.16 5 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 0.06 0.02 0.34 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.10 -0.30 -0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.30 0.04 -0.01 0.23 -0.05 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.10 0.30 -0.16 0.10 -0.30 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.30 -0.04 -0.01 -0.23 0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.34 0.18 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.7236 3319.3231 3372.3807 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0497 7.0337 7.4688 IR Inten -- 26.6249 0.0002 6.2409 Raman Activ -- 0.0003 320.8946 0.0132 Depolar (P) -- 0.3605 0.1407 0.6113 Depolar (U) -- 0.5299 0.2466 0.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 5 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 0.06 0.03 0.36 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 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 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 -- 3378.0014 3378.3811 3382.8942 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4884 7.4990 IR Inten -- 0.0006 0.0075 43.3073 Raman Activ -- 124.8093 93.3789 0.0150 Depolar (P) -- 0.6436 0.7500 0.7499 Depolar (U) -- 0.7831 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 5 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.10 -0.28 0.14 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.27 -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 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.21485 447.42633 730.30852 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): 4.58971 4.03361 2.47120 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.6 (Joules/Mol) 95.76925 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.55 569.67 603.13 607.06 714.95 (Kelvin) 759.58 826.87 1260.67 1261.28 1302.60 1308.74 1466.22 1564.14 1578.57 1593.30 1633.35 1636.18 1676.05 1758.00 1794.67 1823.09 1968.15 2001.92 2031.55 2034.82 2266.48 2310.67 2413.86 2416.35 2418.18 2491.89 4746.69 4747.42 4753.58 4756.58 4772.02 4775.76 4852.10 4860.18 4860.73 4867.22 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 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 14.888 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 0.817850D-57 -57.087326 -131.448427 Total V=0 0.129402D+14 13.111940 30.191358 Vib (Bot) 0.218073D-69 -69.661399 -160.401299 Vib (Bot) 1 0.947797D+00 -0.023284 -0.053614 Vib (Bot) 2 0.451490D+00 -0.345351 -0.795201 Vib (Bot) 3 0.419126D+00 -0.377656 -0.869585 Vib (Bot) 4 0.415548D+00 -0.381378 -0.878156 Vib (Bot) 5 0.331652D+00 -0.479318 -1.103670 Vib (Bot) 6 0.303514D+00 -0.517821 -1.192327 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345039D+01 0.537868 1.238486 Vib (V=0) 1 0.157160D+01 0.196341 0.452092 Vib (V=0) 2 0.117368D+01 0.069549 0.160143 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115014D+01 0.060750 0.139883 Vib (V=0) 5 0.109999D+01 0.041390 0.095305 Vib (V=0) 6 0.108491D+01 0.035394 0.081498 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 0.128314D+06 5.108275 11.762239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000002 0.000025174 -0.000042845 2 1 -0.000007296 0.000004705 0.000000970 3 6 -0.000004426 -0.000049985 0.000010168 4 1 0.000034531 -0.000014247 0.000004259 5 1 0.000008574 -0.000030698 -0.000003022 6 6 -0.000043606 0.000031626 0.000011464 7 1 0.000018396 0.000013376 -0.000002113 8 1 -0.000034851 0.000020133 -0.000010539 9 6 0.000000102 0.000025012 0.000041998 10 1 0.000008203 0.000004677 -0.000000427 11 6 0.000043011 0.000031884 -0.000010873 12 1 -0.000017583 0.000013337 0.000001955 13 1 0.000034138 0.000020508 0.000010323 14 6 0.000003461 -0.000050157 -0.000009918 15 1 -0.000033588 -0.000014212 -0.000004302 16 1 -0.000009065 -0.000031135 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050157 RMS 0.000023082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079122 RMS 0.000021526 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 --- -0.07445 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02071 0.02896 0.03080 0.04510 0.04662 Eigenvalues --- 0.04986 0.05229 0.06163 0.06298 0.06409 Eigenvalues --- 0.06666 0.06714 0.06837 0.07151 0.08320 Eigenvalues --- 0.08362 0.08700 0.10405 0.12716 0.13935 Eigenvalues --- 0.16257 0.17251 0.18075 0.36648 0.38829 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39259 Eigenvalues --- 0.39638 0.39715 0.39820 0.39822 0.47152 Eigenvalues --- 0.51464 0.54386 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R3 R12 1 -0.55176 0.55158 0.14751 0.14751 -0.14746 R2 D4 D41 D10 D35 1 -0.14746 0.11265 0.11265 0.11262 0.11262 Angle between quadratic step and forces= 64.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041619 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R2 2.62535 -0.00008 0.00000 -0.00001 -0.00001 2.62534 R3 2.62544 -0.00005 0.00000 -0.00010 -0.00010 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81839 0.00003 0.00000 -0.00032 -0.00032 3.81806 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 3.81831 -0.00006 0.00000 -0.00024 -0.00024 3.81806 R10 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R11 2.62544 -0.00005 0.00000 -0.00011 -0.00011 2.62534 R12 2.62535 -0.00008 0.00000 -0.00001 -0.00001 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A2 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A3 2.10359 -0.00003 0.00000 -0.00044 -0.00044 2.10314 A4 2.07714 -0.00003 0.00000 -0.00006 -0.00006 2.07707 A5 2.07512 0.00000 0.00000 -0.00037 -0.00037 2.07474 A6 1.77765 0.00000 0.00000 -0.00002 -0.00002 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75481 0.00003 0.00000 0.00047 0.00047 1.75528 A9 1.68295 0.00000 0.00000 0.00021 0.00021 1.68316 A10 2.07703 -0.00002 0.00000 0.00004 0.00004 2.07708 A11 2.07486 0.00001 0.00000 -0.00011 -0.00011 2.07474 A12 1.77767 0.00002 0.00000 -0.00004 -0.00004 1.77762 A13 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A14 1.75509 0.00001 0.00000 0.00019 0.00019 1.75528 A15 1.68347 -0.00003 0.00000 -0.00031 -0.00031 1.68316 A16 2.06257 0.00002 0.00000 0.00026 0.00026 2.06283 A17 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A18 2.10359 -0.00003 0.00000 -0.00045 -0.00045 2.10314 A19 1.77767 0.00001 0.00000 -0.00005 -0.00005 1.77762 A20 1.75511 0.00001 0.00000 0.00017 0.00017 1.75528 A21 1.68345 -0.00002 0.00000 -0.00029 -0.00029 1.68316 A22 2.07703 -0.00002 0.00000 0.00005 0.00005 2.07708 A23 2.07486 0.00001 0.00000 -0.00012 -0.00012 2.07474 A24 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A25 1.77765 0.00000 0.00000 -0.00003 -0.00003 1.77762 A26 1.75483 0.00003 0.00000 0.00046 0.00046 1.75528 A27 1.68293 0.00000 0.00000 0.00023 0.00023 1.68316 A28 2.07713 -0.00003 0.00000 -0.00005 -0.00005 2.07707 A29 2.07512 0.00000 0.00000 -0.00038 -0.00038 2.07474 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 -0.31492 -0.00001 0.00000 -0.00065 -0.00065 -0.31556 D2 -2.87103 0.00001 0.00000 0.00000 0.00000 -2.87103 D3 1.59236 0.00001 0.00000 -0.00011 -0.00011 1.59224 D4 -3.10189 -0.00002 0.00000 -0.00079 -0.00079 -3.10268 D5 0.62518 0.00001 0.00000 -0.00015 -0.00015 0.62503 D6 -1.19462 0.00001 0.00000 -0.00026 -0.00026 -1.19487 D7 0.31521 0.00001 0.00000 0.00036 0.00036 0.31556 D8 2.87046 0.00002 0.00000 0.00058 0.00058 2.87104 D9 -1.59238 0.00000 0.00000 0.00014 0.00014 -1.59224 D10 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D11 -0.62575 0.00002 0.00000 0.00072 0.00072 -0.62503 D12 1.19460 0.00000 0.00000 0.00027 0.00027 1.19487 D13 0.95902 0.00003 0.00000 0.00048 0.00048 0.95950 D14 3.10396 0.00001 0.00000 0.00058 0.00058 3.10453 D15 -1.15920 0.00003 0.00000 0.00081 0.00081 -1.15839 D16 3.10395 0.00001 0.00000 0.00058 0.00058 3.10453 D17 -1.03430 -0.00001 0.00000 0.00068 0.00068 -1.03362 D18 0.98573 0.00001 0.00000 0.00091 0.00091 0.98664 D19 -1.15920 0.00003 0.00000 0.00081 0.00081 -1.15839 D20 0.98573 0.00001 0.00000 0.00091 0.00091 0.98664 D21 3.00576 0.00003 0.00000 0.00114 0.00114 3.00690 D22 -0.95894 -0.00003 0.00000 -0.00056 -0.00056 -0.95950 D23 -3.10387 -0.00001 0.00000 -0.00066 -0.00066 -3.10454 D24 1.15919 -0.00002 0.00000 -0.00080 -0.00080 1.15839 D25 -3.10387 -0.00001 0.00000 -0.00067 -0.00067 -3.10454 D26 1.03438 0.00001 0.00000 -0.00077 -0.00077 1.03362 D27 -0.98574 0.00000 0.00000 -0.00090 -0.00090 -0.98664 D28 1.15919 -0.00002 0.00000 -0.00079 -0.00079 1.15839 D29 -0.98575 0.00000 0.00000 -0.00089 -0.00089 -0.98664 D30 -3.00587 -0.00001 0.00000 -0.00103 -0.00103 -3.00690 D31 -1.59242 0.00000 0.00000 0.00018 0.00018 -1.59224 D32 0.31519 0.00001 0.00000 0.00038 0.00038 0.31556 D33 2.87043 0.00002 0.00000 0.00060 0.00060 2.87104 D34 1.19458 0.00000 0.00000 0.00030 0.00030 1.19488 D35 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D36 -0.62575 0.00002 0.00000 0.00072 0.00072 -0.62503 D37 1.59240 0.00001 0.00000 -0.00015 -0.00015 1.59224 D38 -0.31490 -0.00001 0.00000 -0.00067 -0.00067 -0.31556 D39 -2.87101 0.00001 0.00000 -0.00003 -0.00003 -2.87103 D40 -1.19460 0.00001 0.00000 -0.00028 -0.00028 -1.19487 D41 -3.10189 -0.00002 0.00000 -0.00079 -0.00079 -3.10268 D42 0.62519 0.00001 0.00000 -0.00015 -0.00015 0.62503 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.891294D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0206 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! 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) 118.179 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1767 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5266 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0111 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8954 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8516 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8149 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5432 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4257 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0052 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8806 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8527 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8094 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5595 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4559 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1767 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.179 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5269 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8531 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5605 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4548 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0048 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.881 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8093 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.852 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5442 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4247 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0106 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8957 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8147 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0433 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4981 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2353 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7252 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4466 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.06 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.465 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2368 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7424 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8526 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4456 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.948 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8436 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4175 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8435 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2609 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4781 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4173 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4783 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2172 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.943 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8387 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4166 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8386 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2657 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.479 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4165 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4792 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2239 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2391 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0589 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4636 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4443 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7424 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8529 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2376 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0423 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4965 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4454 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7253 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|DSB113|04-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.405879679,-0.0004530146,-0.3093261936|H,1.7 74960981,-0.0005762072,-1.3199034127|C,0.9830488783,1.205990917,0.2345 384991|H,1.2962431534,2.1253944327,-0.2284627809|H,0.8527192214,1.2784 873363,1.2983817281|C,0.9823512146,-1.2067043454,0.2345506335|H,1.2953 112749,-2.1262354735,-0.2283694199|H,0.8525668272,-1.2790248394,1.2984 861657|C,-1.4058573227,0.0003534323,0.3092748727|H,-1.7749777191,0.000 4741851,1.3198373656|C,-0.9830014513,-1.2061587101,-0.2345485608|H,-1. 2964979875,-2.125491434,0.2284039252|H,-0.853237942,-1.2785995997,-1.2 984781209|C,-0.9823339992,1.2065414247,-0.2346200581|H,-1.295025552,2. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 18:54:32 2016.