Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2908. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\bn711frozenmethod_deri.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- frozen coordinate method optimisation ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07031 -1.20797 0.25377 H 0.89506 -1.27489 1.31015 H 1.35794 -2.12925 -0.21796 C 1.4403 -0.00013 -0.30487 H 1.80338 -0.00022 -1.31775 C 1.07048 1.20795 0.2536 H 0.89572 1.27516 1.31005 H 1.3582 2.12901 -0.2185 C -1.07027 1.20806 -0.25353 H -0.89513 1.2753 -1.30991 H -1.35831 2.12914 0.21836 C -1.44042 -0.00001 0.30478 H -1.80394 -0.00007 1.3175 C -1.07036 -1.20791 -0.25373 H -0.89496 -1.27494 -1.31008 H -1.35823 -2.12912 0.21801 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0729 estimate D2E/DX2 ! ! R11 R(9,11) 1.0743 estimate D2E/DX2 ! ! R12 R(9,12) 1.3814 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9995 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7691 estimate D2E/DX2 ! ! A3 A(2,1,14) 93.9105 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0401 estimate D2E/DX2 ! ! A5 A(3,1,14) 99.1638 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6321 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1019 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.9746 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0985 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.7678 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0314 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6344 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0015 estimate D2E/DX2 ! ! A14 A(7,6,9) 93.9262 estimate D2E/DX2 ! ! A15 A(8,6,9) 99.1646 estimate D2E/DX2 ! ! A16 A(6,9,10) 93.9067 estimate D2E/DX2 ! ! A17 A(6,9,11) 99.1895 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6446 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9948 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.7683 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0302 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.0983 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.9764 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1014 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6391 estimate D2E/DX2 ! ! A26 A(1,14,15) 93.9018 estimate D2E/DX2 ! ! A27 A(1,14,16) 99.1732 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7707 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0362 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9982 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6859 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -27.9962 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.4106 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7285 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.1328 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.1851 estimate D2E/DX2 ! ! D7 D(2,1,14,12) 66.0834 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -172.8259 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -56.7173 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -177.8063 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -56.7156 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 59.393 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -55.0064 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 66.0843 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.8072 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 28.0259 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -178.7179 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -72.1751 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -167.6556 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -14.3995 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.1433 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -66.1089 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 177.7825 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 54.9815 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 172.7984 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 56.6898 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -66.1112 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 56.6826 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -59.426 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.773 estimate D2E/DX2 ! ! D31 D(6,8,10,11) 81.9875 estimate D2E/DX2 ! ! D32 D(6,9,12,13) 92.1667 estimate D2E/DX2 ! ! D33 D(6,9,12,14) -72.1558 estimate D2E/DX2 ! ! D34 D(10,9,12,13) -167.6491 estimate D2E/DX2 ! ! D35 D(10,9,12,14) 28.0285 estimate D2E/DX2 ! ! D36 D(11,9,12,13) -14.4125 estimate D2E/DX2 ! ! D37 D(11,9,12,14) -178.7349 estimate D2E/DX2 ! ! D38 D(9,12,14,1) 72.1641 estimate D2E/DX2 ! ! D39 D(9,12,14,15) -28.0116 estimate D2E/DX2 ! ! D40 D(9,12,14,16) 178.7221 estimate D2E/DX2 ! ! D41 D(13,12,14,1) -92.1579 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 167.6664 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 14.4001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 1.070307 -1.207975 0.253770 2 1 0 0.895061 -1.274891 1.310154 3 1 0 1.357941 -2.129251 -0.217964 4 6 0 1.440300 -0.000134 -0.304867 5 1 0 1.803376 -0.000219 -1.317753 6 6 0 1.070484 1.207948 0.253601 7 1 0 0.895719 1.275161 1.310050 8 1 0 1.358202 2.129006 -0.218501 9 6 0 -1.070266 1.208060 -0.253530 10 1 0 -0.895134 1.275299 -1.309913 11 1 0 -1.358314 2.129142 0.218361 12 6 0 -1.440421 -0.000008 0.304776 13 1 0 -1.803940 -0.000066 1.317500 14 6 0 -1.070358 -1.207912 -0.253729 15 1 0 -0.894957 -1.274938 -1.310076 16 1 0 -1.358228 -2.129121 0.218011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072910 0.000000 3 H 1.074252 1.810893 0.000000 4 C 1.381250 2.128517 2.132481 0.000000 5 H 2.113232 3.058712 2.437361 1.075993 0.000000 6 C 2.415923 2.703990 3.382588 1.381345 2.113280 7 H 2.704103 2.550052 3.760120 2.128592 3.058722 8 H 3.382509 3.760026 4.258258 2.132472 2.437239 9 C 3.267511 3.531665 4.127360 2.786631 3.293984 10 H 3.531956 4.070997 4.226069 2.844486 2.984789 11 H 4.127445 4.225772 5.069747 3.555254 4.109758 12 C 2.786673 2.844396 3.554964 2.944524 3.626958 13 H 3.294217 2.984935 4.109571 3.627282 4.467358 14 C 2.200001 2.512585 2.597457 2.786530 3.293785 15 H 2.512441 3.173289 2.645394 2.844115 2.984287 16 H 2.597609 2.645713 2.750936 3.554961 4.109323 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074249 1.810913 0.000000 9 C 2.199998 2.512843 2.597466 0.000000 10 H 2.512523 3.173541 2.645283 1.072911 0.000000 11 H 2.597865 2.646079 2.751419 1.074265 1.810858 12 C 2.786830 2.845028 3.555111 1.381357 2.128606 13 H 3.294464 2.985703 4.109914 2.113286 3.058723 14 C 3.267563 3.532211 4.127247 2.415971 2.704175 15 H 3.531680 4.071189 4.225529 2.704126 2.550236 16 H 4.127462 4.226342 5.069634 3.382609 3.760197 11 12 13 14 15 11 H 0.000000 12 C 2.132484 0.000000 13 H 2.437256 1.075991 0.000000 14 C 3.382560 1.381270 2.113242 0.000000 15 H 3.760130 2.128549 3.058709 1.072906 0.000000 16 H 4.258263 2.132465 2.437296 1.074260 1.810883 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 -1.070307 -1.207975 -0.253770 2 1 0 -0.895061 -1.274891 -1.310154 3 1 0 -1.357941 -2.129251 0.217964 4 6 0 -1.440300 -0.000134 0.304867 5 1 0 -1.803376 -0.000219 1.317753 6 6 0 -1.070484 1.207948 -0.253601 7 1 0 -0.895719 1.275161 -1.310050 8 1 0 -1.358202 2.129006 0.218501 9 6 0 1.070266 1.208060 0.253530 10 1 0 0.895134 1.275299 1.309913 11 1 0 1.358314 2.129142 -0.218361 12 6 0 1.440421 -0.000008 -0.304776 13 1 0 1.803940 -0.000066 -1.317500 14 6 0 1.070358 -1.207912 0.253729 15 1 0 0.894957 -1.274938 1.310076 16 1 0 1.358228 -2.129121 -0.218011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618253 3.6638762 2.3300951 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 227.7217726721 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) = -231.615185338 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58632 0.87531 0.88084 0.88577 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99651 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08352 1.11644 1.13241 1.18319 Alpha virt. eigenvalues -- 1.24301 1.30017 1.30330 1.31631 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41090 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51046 1.60783 1.64796 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86358 1.97258 2.23375 2.26204 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304165 0.397109 0.389712 0.441331 -0.040904 -0.106021 2 H 0.397109 0.469692 -0.023618 -0.051667 0.002195 0.000587 3 H 0.389712 -0.023618 0.470931 -0.046107 -0.002139 0.003064 4 C 0.441331 -0.051667 -0.046107 5.272803 0.405891 0.441260 5 H -0.040904 0.002195 -0.002139 0.405891 0.464218 -0.040899 6 C -0.106021 0.000587 0.003064 0.441260 -0.040899 5.304080 7 H 0.000587 0.001813 -0.000016 -0.051661 0.002195 0.397100 8 H 0.003066 -0.000016 -0.000058 -0.046116 -0.002140 0.389708 9 C -0.016853 0.000323 0.000124 -0.036298 0.000133 0.096464 10 H 0.000322 0.000002 -0.000005 -0.003745 0.000266 -0.011863 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006570 12 C -0.036288 -0.003744 0.000512 -0.038465 0.000026 -0.036273 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C 0.096325 -0.011853 -0.006579 -0.036307 0.000131 -0.016853 15 H -0.011863 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006571 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003066 -0.016853 0.000322 0.000124 -0.036288 2 H 0.001813 -0.000016 0.000323 0.000002 -0.000005 -0.003744 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051661 -0.046116 -0.036298 -0.003745 0.000512 -0.038465 5 H 0.002195 -0.002140 0.000133 0.000266 -0.000007 0.000026 6 C 0.397100 0.389708 0.096464 -0.011863 -0.006570 -0.036273 7 H 0.469695 -0.023619 -0.011844 0.000523 -0.000245 -0.003738 8 H -0.023619 0.470957 -0.006581 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006581 5.304085 0.397100 0.389706 0.441259 10 H 0.000523 -0.000246 0.397100 0.469734 -0.023628 -0.051661 11 H -0.000245 -0.000047 0.389706 -0.023628 0.470978 -0.046111 12 C -0.003738 0.000512 0.441259 -0.051661 -0.046111 5.272739 13 H 0.000265 -0.000007 -0.040900 0.002195 -0.002141 0.405892 14 C 0.000322 0.000124 -0.106004 0.000588 0.003065 0.441336 15 H 0.000002 -0.000005 0.000587 0.001812 -0.000016 -0.051663 16 H -0.000005 0.000000 0.003064 -0.000016 -0.000058 -0.046110 13 14 15 16 1 C 0.000131 0.096325 -0.011863 -0.006571 2 H 0.000266 -0.011853 0.000524 -0.000246 3 H -0.000007 -0.006579 -0.000246 -0.000047 4 C 0.000026 -0.036307 -0.003750 0.000513 5 H 0.000003 0.000131 0.000266 -0.000007 6 C 0.000132 -0.016853 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040900 -0.106004 0.000587 0.003064 10 H 0.002195 0.000588 0.001812 -0.000016 11 H -0.002141 0.003065 -0.000016 -0.000058 12 C 0.405892 0.441336 -0.051663 -0.046110 13 H 0.464220 -0.040905 0.002195 -0.002140 14 C -0.040905 5.304180 0.397111 0.389710 15 H 0.002195 0.397111 0.469706 -0.023622 16 H -0.002140 0.389710 -0.023622 0.470948 Mulliken charges: 1 1 C -0.414373 2 H 0.218640 3 H 0.214480 4 C -0.248220 5 H 0.210772 6 C -0.414362 7 H 0.218627 8 H 0.214469 9 C -0.414366 10 H 0.218623 11 H 0.214445 12 C -0.248223 13 H 0.210774 14 C -0.414389 15 H 0.218639 16 H 0.214464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018747 4 C -0.037448 6 C 0.018734 9 C 0.018701 12 C -0.037448 14 C 0.018714 Electronic spatial extent (au): = 594.6505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9754 YY= -35.6216 ZZ= -36.6091 XY= -0.0001 XZ= -1.9061 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2400 YY= 3.1138 ZZ= 2.1263 XY= -0.0001 XZ= -1.9061 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.0038 ZZZ= 0.0000 XYY= 0.0004 XXY= 0.0021 XXZ= -0.0036 XZZ= -0.0019 YZZ= 0.0009 YYZ= 0.0010 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9032 YYYY= -307.7592 ZZZZ= -87.0872 XXXY= -0.0001 XXXZ= -13.5716 YYYX= 0.0018 YYYZ= 0.0011 ZZZX= -2.5959 ZZZY= -0.0005 XXYY= -116.4092 XXZZ= -78.7505 YYZZ= -68.7595 XXYZ= -0.0006 YYXZ= -4.1300 ZZXY= -0.0012 N-N= 2.277217726721D+02 E-N=-9.937164059275D+02 KE= 2.311159547305D+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 -0.010974283 -0.000018144 -0.002581256 2 1 0.000002377 -0.000000149 -0.000001018 3 1 -0.000000002 0.000001187 -0.000004432 4 6 0.000000954 0.000031398 -0.000007984 5 1 0.000003258 -0.000002471 0.000002639 6 6 -0.011007615 -0.000014895 -0.002613277 7 1 -0.000012785 0.000000143 -0.000006004 8 1 0.000003258 0.000006380 0.000004985 9 6 0.010977952 -0.000014364 0.002601766 10 1 0.000004792 -0.000006250 0.000001925 11 1 0.000019034 -0.000002304 0.000004630 12 6 0.000018318 0.000026240 0.000007865 13 1 0.000002206 -0.000001751 0.000000484 14 6 0.010959320 -0.000010300 0.002587905 15 1 -0.000001668 0.000002489 -0.000000151 16 1 0.000004883 0.000002794 0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007615 RMS 0.003257002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011312840 RMS 0.001693005 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071481 RMS(Int)= 0.00013956 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069112 -1.207937 0.253481 2 1 0 0.893818 -1.274871 1.309856 3 1 0 1.356465 -2.129256 -0.218340 4 6 0 1.439671 -0.000167 -0.304957 5 1 0 1.802792 -0.000301 -1.317826 6 6 0 1.070372 1.207984 0.253679 7 1 0 0.895560 1.275178 1.310121 8 1 0 1.358403 2.129005 -0.218303 9 6 0 -1.070154 1.208100 -0.253610 10 1 0 -0.894976 1.275317 -1.309982 11 1 0 -1.358524 2.129147 0.218166 12 6 0 -1.439791 -0.000038 0.304863 13 1 0 -1.803356 -0.000145 1.317571 14 6 0 -1.069160 -1.207872 -0.253440 15 1 0 -0.893710 -1.274918 -1.309777 16 1 0 -1.356751 -2.129123 0.218388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072910 0.000000 3 H 1.074252 1.810911 0.000000 4 C 1.381259 2.128484 2.132474 0.000000 5 H 2.113216 3.058672 2.437320 1.075993 0.000000 6 C 2.415922 2.703933 3.382577 1.381335 2.113296 7 H 2.704158 2.550050 3.760160 2.128624 3.058762 8 H 3.382521 3.759984 4.258261 2.132484 2.437288 9 C 3.266624 3.530829 4.126460 2.785995 3.293418 10 H 3.531091 4.070232 4.225137 2.843855 2.984160 11 H 4.126837 4.225182 5.069092 3.554930 4.109469 12 C 2.785005 2.842699 3.553359 2.943329 3.625943 13 H 3.292737 2.983242 4.108115 3.626268 4.466500 14 C 2.197538 2.510311 2.594964 2.784859 3.292303 15 H 2.510166 3.171393 2.642805 2.842415 2.982589 16 H 2.595116 2.643125 2.748141 3.553354 4.107865 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074247 1.810890 0.000000 9 C 2.199816 2.512725 2.597537 0.000000 10 H 2.512401 3.173477 2.645422 1.072906 0.000000 11 H 2.597948 2.646228 2.751762 1.074270 1.810839 12 C 2.786190 2.844396 3.554773 1.381347 2.128633 13 H 3.293896 2.985071 4.109611 2.113303 3.058756 14 C 3.266669 3.531344 4.126626 2.415972 2.704228 15 H 3.530838 4.070424 4.224928 2.704071 2.550235 16 H 4.126555 4.225406 5.068966 3.382600 3.760235 11 12 13 14 15 11 H 0.000000 12 C 2.132498 0.000000 13 H 2.437304 1.075991 0.000000 14 C 3.382578 1.381280 2.113226 0.000000 15 H 3.760095 2.128518 3.058670 1.072906 0.000000 16 H 4.258270 2.132458 2.437254 1.074260 1.810901 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 -1.069126 -1.207934 -0.253482 2 1 0 -0.893833 -1.274870 -1.309856 3 1 0 -1.356491 -2.129249 0.218340 4 6 0 -1.439671 -0.000159 0.304956 5 1 0 -1.802792 -0.000288 1.317826 6 6 0 -1.070356 1.207988 -0.253680 7 1 0 -0.895544 1.275180 -1.310122 8 1 0 -1.358376 2.129011 0.218302 9 6 0 1.070169 1.208077 0.253609 10 1 0 0.894992 1.275296 1.309981 11 1 0 1.358550 2.129120 -0.218166 12 6 0 1.439792 -0.000065 -0.304864 13 1 0 1.803356 -0.000177 -1.317572 14 6 0 1.069146 -1.207895 0.253439 15 1 0 0.893695 -1.274939 1.309777 16 1 0 1.356726 -2.129150 -0.218389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618903 3.6673044 2.3314636 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 227.7611541646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000006 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) = -231.615241489 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 -0.011163992 -0.000146498 -0.002518916 2 1 0.000085695 -0.000012198 0.000017443 3 1 0.000042882 -0.000000003 0.000015291 4 6 0.000133911 0.000309671 -0.000002570 5 1 0.000000497 0.000005582 0.000001017 6 6 -0.010808466 -0.000155008 -0.002653143 7 1 -0.000027589 -0.000004361 -0.000011966 8 1 -0.000011771 0.000006776 -0.000008696 9 6 0.010776529 -0.000152679 0.002647635 10 1 0.000020255 -0.000009895 0.000004102 11 1 0.000035904 -0.000005659 0.000015963 12 6 -0.000114496 0.000304096 0.000002446 13 1 0.000004906 0.000006261 0.000002101 14 6 0.011148830 -0.000138127 0.002525748 15 1 -0.000085058 -0.000009586 -0.000018641 16 1 -0.000038037 0.000001628 -0.000017813 ------------------------------------------------------------------- Cartesian Forces: Max 0.011163992 RMS 0.003256376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011191104 RMS 0.001675577 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071546 RMS(Int)= 0.00013975 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070196 -1.208015 0.253850 2 1 0 0.894904 -1.274911 1.310227 3 1 0 1.358151 -2.129250 -0.217770 4 6 0 1.439672 -0.000105 -0.304957 5 1 0 1.802792 -0.000143 -1.317827 6 6 0 1.069288 1.207905 0.253311 7 1 0 0.894475 1.275138 1.309750 8 1 0 1.356714 2.129012 -0.218870 9 6 0 -1.069070 1.208023 -0.253242 10 1 0 -0.893890 1.275276 -1.309609 11 1 0 -1.356840 2.129157 0.218734 12 6 0 -1.439791 0.000025 0.304863 13 1 0 -1.803356 0.000016 1.317571 14 6 0 -1.070244 -1.207950 -0.253808 15 1 0 -0.894795 -1.274958 -1.310148 16 1 0 -1.358436 -2.129116 0.217818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072910 0.000000 3 H 1.074252 1.810875 0.000000 4 C 1.381240 2.128549 2.132488 0.000000 5 H 2.113249 3.058751 2.437403 1.075993 0.000000 6 C 2.415921 2.704045 3.382598 1.381354 2.113263 7 H 2.704044 2.550049 3.760076 2.128559 3.058682 8 H 3.382500 3.760066 4.258263 2.132471 2.437210 9 C 3.266625 3.530805 4.126748 2.784965 3.292506 10 H 3.531116 4.070231 4.225471 2.842787 2.983095 11 H 4.126555 4.224853 5.069097 3.553658 4.108310 12 C 2.786037 2.843769 3.554636 2.943329 3.625944 13 H 3.293652 2.984308 4.109278 3.626269 4.466500 14 C 2.199818 2.512467 2.597536 2.785890 3.293216 15 H 2.512322 3.173230 2.645538 2.843483 2.983654 16 H 2.597687 2.645858 2.751287 3.554629 4.109026 6 7 8 9 10 6 C 0.000000 7 H 1.072913 0.000000 8 H 1.074246 1.810924 0.000000 9 C 2.197537 2.510568 2.594962 0.000000 10 H 2.510244 3.171638 2.642687 1.072903 0.000000 11 H 2.595379 2.643498 2.748612 1.074272 1.810874 12 C 2.785158 2.843327 3.553494 1.381366 2.128565 13 H 3.292981 2.984005 4.108444 2.113270 3.058674 14 C 3.266668 3.531367 4.126337 2.415973 2.704113 15 H 3.530812 4.070423 4.224594 2.704185 2.550234 16 H 4.126841 4.225738 5.068963 3.382622 3.760150 11 12 13 14 15 11 H 0.000000 12 C 2.132487 0.000000 13 H 2.437224 1.075991 0.000000 14 C 3.382560 1.381261 2.113259 0.000000 15 H 3.760181 2.128582 3.058749 1.072906 0.000000 16 H 4.258274 2.132473 2.437337 1.074260 1.810865 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 -1.070218 -1.207985 -0.253850 2 1 0 -0.894927 -1.274884 -1.310227 3 1 0 -1.358189 -2.129215 0.217769 4 6 0 -1.439671 -0.000068 0.304957 5 1 0 -1.802792 -0.000099 1.317826 6 6 0 -1.069265 1.207936 -0.253311 7 1 0 -0.894451 1.275165 -1.309750 8 1 0 -1.356674 2.129047 0.218869 9 6 0 1.069093 1.208014 0.253241 10 1 0 0.893915 1.275270 1.309608 11 1 0 1.356880 2.129142 -0.218735 12 6 0 1.439792 0.000009 -0.304863 13 1 0 1.803356 -0.000007 -1.317571 14 6 0 1.070222 -1.207959 0.253807 15 1 0 0.894772 -1.274964 1.310148 16 1 0 1.358397 -2.129131 -0.217819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618901 3.6673039 2.3314633 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 227.7611483440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = -231.615241708 A.U. after 8 cycles NFock= 8 Conv=0.97D-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 -0.010774549 0.000121713 -0.002622446 2 1 -0.000012297 0.000003950 -0.000007146 3 1 -0.000016066 0.000001195 -0.000016868 4 6 0.000133887 -0.000245248 -0.000002814 5 1 0.000000516 -0.000010585 0.000001027 6 6 -0.011198509 0.000113470 -0.002548786 7 1 0.000070333 0.000011568 0.000012662 8 1 0.000047687 0.000008199 0.000022794 9 6 0.011165383 0.000116590 0.002546581 10 1 -0.000077401 0.000006458 -0.000022535 11 1 -0.000022498 -0.000006190 -0.000016765 12 6 -0.000114496 -0.000250911 0.000002648 13 1 0.000004889 -0.000009921 0.000002096 14 6 0.010759322 0.000130348 0.002629248 15 1 0.000012982 0.000006532 0.000005969 16 1 0.000020818 0.000002833 0.000014336 ------------------------------------------------------------------- Cartesian Forces: Max 0.011198509 RMS 0.003256172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011234651 RMS 0.001675429 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04993 0.00770 0.01505 0.01745 0.02377 Eigenvalues --- 0.02411 0.03565 0.04666 0.05988 0.06096 Eigenvalues --- 0.06105 0.06303 0.06653 0.07118 0.07291 Eigenvalues --- 0.07715 0.07934 0.07992 0.08216 0.08328 Eigenvalues --- 0.08955 0.09377 0.11115 0.13903 0.15139 Eigenvalues --- 0.15473 0.16803 0.22028 0.35076 0.36483 Eigenvalues --- 0.36483 0.36697 0.36698 0.36698 0.36781 Eigenvalues --- 0.36864 0.36865 0.36866 0.44537 0.48156 Eigenvalues --- 0.48864 0.48883 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62176 0.60992 -0.11281 -0.11261 0.11118 A18 R3 R14 R12 R6 1 0.11090 -0.09010 -0.09009 0.08972 0.08964 RFO step: Lambda0=5.002561715D-07 Lambda=-6.92850130D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03269580 RMS(Int)= 0.00119669 Iteration 2 RMS(Cart)= 0.00159047 RMS(Int)= 0.00018878 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00000 0.00000 0.00014 0.00014 2.02764 R2 2.03004 0.00000 0.00000 0.00057 0.00057 2.03061 R3 2.61018 0.00001 0.00000 0.00209 0.00209 2.61228 R4 4.15740 -0.01127 0.00000 -0.21011 -0.21010 3.94730 R5 2.03333 0.00000 0.00000 0.00013 0.00013 2.03347 R6 2.61036 -0.00002 0.00000 0.00317 0.00316 2.61352 R7 2.02751 0.00000 0.00000 0.00023 0.00023 2.02774 R8 2.03004 -0.00001 0.00000 0.00059 0.00058 2.03062 R9 4.15739 -0.01131 0.00000 -0.20436 -0.20436 3.95304 R10 2.02751 -0.00006 0.00000 0.00027 0.00023 2.02774 R11 2.03007 0.00005 0.00000 0.00051 0.00054 2.03061 R12 2.61039 -0.00002 0.00000 0.00324 0.00324 2.61363 R13 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R14 2.61022 0.00001 0.00000 0.00204 0.00204 2.61226 R15 2.02750 0.00000 0.00000 0.00014 0.00014 2.02764 R16 2.03006 0.00000 0.00000 0.00056 0.00056 2.03061 A1 2.00712 0.00000 0.00000 -0.00626 -0.00654 2.00058 A2 2.09036 0.00000 0.00000 -0.00565 -0.00623 2.08414 A3 1.63905 0.00000 0.00000 0.01583 0.01584 1.65489 A4 2.09510 0.00000 0.00000 -0.00754 -0.00779 2.08731 A5 1.73073 0.00001 0.00000 0.00781 0.00775 1.73849 A6 1.73891 -0.00001 0.00000 0.01958 0.01980 1.75871 A7 2.06127 0.00000 0.00000 0.00280 0.00273 2.06400 A8 2.12886 -0.00001 0.00000 -0.01500 -0.01557 2.11329 A9 2.06121 0.00001 0.00000 0.00301 0.00294 2.06415 A10 2.09034 0.00000 0.00000 -0.00621 -0.00678 2.08356 A11 2.09494 0.00005 0.00000 -0.00696 -0.00716 2.08778 A12 1.73895 0.00002 0.00000 0.01866 0.01887 1.75782 A13 2.00715 -0.00004 0.00000 -0.00670 -0.00704 2.00012 A14 1.63932 -0.00002 0.00000 0.01706 0.01708 1.65640 A15 1.73075 -0.00004 0.00000 0.00838 0.00829 1.73904 A16 1.63898 0.00000 0.00000 0.01711 0.01713 1.65611 A17 1.73118 0.00000 0.00000 0.00871 0.00866 1.73984 A18 1.73913 -0.00001 0.00000 0.01848 0.01868 1.75781 A19 2.00704 -0.00001 0.00000 -0.00650 -0.00683 2.00021 A20 2.09035 -0.00001 0.00000 -0.00616 -0.00674 2.08361 A21 2.09492 0.00003 0.00000 -0.00729 -0.00752 2.08741 A22 2.06120 0.00000 0.00000 0.00303 0.00296 2.06416 A23 2.12889 0.00000 0.00000 -0.01497 -0.01553 2.11336 A24 2.06126 0.00000 0.00000 0.00278 0.00271 2.06397 A25 1.73903 0.00000 0.00000 0.01961 0.01984 1.75887 A26 1.63889 0.00001 0.00000 0.01585 0.01586 1.65475 A27 1.73090 -0.00001 0.00000 0.00777 0.00771 1.73861 A28 2.09039 0.00000 0.00000 -0.00565 -0.00622 2.08417 A29 2.09503 0.00000 0.00000 -0.00757 -0.00782 2.08721 A30 2.00710 0.00000 0.00000 -0.00625 -0.00653 2.00057 D1 2.92667 0.00000 0.00000 -0.02220 -0.02215 2.90452 D2 -0.48863 0.00000 0.00000 -0.06027 -0.06012 -0.54875 D3 0.25151 0.00000 0.00000 0.02656 0.02648 0.27799 D4 3.11940 -0.00001 0.00000 -0.01151 -0.01150 3.10790 D5 -1.60802 0.00000 0.00000 0.00697 0.00698 -1.60104 D6 1.25987 -0.00001 0.00000 -0.03110 -0.03100 1.22887 D7 1.15337 0.00000 0.00000 -0.00269 -0.00256 1.15082 D8 -3.01638 0.00000 0.00000 -0.00116 -0.00101 -3.01739 D9 -0.98990 0.00000 0.00000 -0.00297 -0.00292 -0.99283 D10 -3.10331 0.00000 0.00000 -0.00452 -0.00448 -3.10779 D11 -0.98987 0.00000 0.00000 -0.00298 -0.00293 -0.99281 D12 1.03660 0.00000 0.00000 -0.00479 -0.00485 1.03175 D13 -0.96004 0.00000 0.00000 -0.00421 -0.00409 -0.96413 D14 1.15339 0.00000 0.00000 -0.00267 -0.00254 1.15085 D15 -3.10332 0.00000 0.00000 -0.00449 -0.00446 -3.10778 D16 0.48914 -0.00001 0.00000 0.06190 0.06175 0.55089 D17 -3.11922 0.00002 0.00000 0.01211 0.01211 -3.10710 D18 -1.25969 0.00000 0.00000 0.03199 0.03189 -1.22780 D19 -2.92614 -0.00001 0.00000 0.02380 0.02373 -2.90241 D20 -0.25132 0.00001 0.00000 -0.02599 -0.02590 -0.27722 D21 1.60820 0.00000 0.00000 -0.00611 -0.00612 1.60208 D22 -1.15382 0.00002 0.00000 0.00169 0.00157 -1.15225 D23 3.10289 0.00003 0.00000 0.00336 0.00333 3.10622 D24 0.95961 0.00000 0.00000 0.00282 0.00269 0.96229 D25 3.01590 0.00002 0.00000 0.00059 0.00047 3.01637 D26 0.98942 0.00002 0.00000 0.00225 0.00222 0.99165 D27 -1.15386 0.00000 0.00000 0.00172 0.00158 -1.15228 D28 0.98930 0.00007 0.00000 0.00251 0.00252 0.99182 D29 -1.03718 0.00008 0.00000 0.00418 0.00427 -1.03290 D30 3.10272 0.00005 0.00000 0.00364 0.00363 3.10636 D31 1.43095 -0.00031 0.00000 -0.00653 -0.00676 1.42419 D32 1.60861 0.00000 0.00000 -0.00604 -0.00605 1.60257 D33 -1.25936 0.00000 0.00000 0.03195 0.03186 -1.22749 D34 -2.92603 -0.00001 0.00000 0.02382 0.02376 -2.90227 D35 0.48919 -0.00001 0.00000 0.06182 0.06167 0.55086 D36 -0.25154 0.00000 0.00000 -0.02608 -0.02601 -0.27755 D37 -3.11951 0.00000 0.00000 0.01192 0.01190 -3.10761 D38 1.25950 0.00001 0.00000 -0.03095 -0.03085 1.22865 D39 -0.48889 0.00000 0.00000 -0.06016 -0.06002 -0.54891 D40 3.11929 0.00000 0.00000 -0.01140 -0.01139 3.10790 D41 -1.60846 0.00001 0.00000 0.00701 0.00702 -1.60144 D42 2.92633 0.00000 0.00000 -0.02220 -0.02215 2.90418 D43 0.25133 0.00000 0.00000 0.02656 0.02648 0.27781 Item Value Threshold Converged? Maximum Force 0.011313 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.102985 0.001800 NO RMS Displacement 0.034162 0.001200 NO Predicted change in Energy=-3.484128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015856 -1.203776 0.242566 2 1 0 0.855701 -1.270064 1.301454 3 1 0 1.311593 -2.125421 -0.224094 4 6 0 1.413334 -0.000567 -0.309894 5 1 0 1.781530 -0.001140 -1.321005 6 6 0 1.017577 1.204061 0.242358 7 1 0 0.859591 1.270933 1.301588 8 1 0 1.313910 2.125307 -0.224722 9 6 0 -1.017347 1.204299 -0.242363 10 1 0 -0.859030 1.271220 -1.301540 11 1 0 -1.314328 2.125357 0.224670 12 6 0 -1.413348 -0.000356 0.309792 13 1 0 -1.781965 -0.000900 1.320751 14 6 0 -1.015860 -1.203628 -0.242505 15 1 0 -0.855568 -1.270057 -1.301362 16 1 0 -1.311875 -2.125166 0.224196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072981 0.000000 3 H 1.074551 1.807421 0.000000 4 C 1.382358 2.125798 2.129018 0.000000 5 H 2.115974 3.056897 2.436519 1.076064 0.000000 6 C 2.407838 2.696142 3.374829 1.383017 2.116657 7 H 2.696318 2.541000 3.750630 2.126080 3.057145 8 H 3.374906 3.750694 4.250728 2.129901 2.437679 9 C 3.188714 3.466144 4.063414 2.713756 3.232687 10 H 3.467718 4.021692 4.172489 2.786475 2.931184 11 H 4.063645 4.171016 5.016569 3.499350 4.061457 12 C 2.711784 2.782829 3.496604 2.893810 3.587024 13 H 3.230665 2.927188 4.058353 3.587329 4.435918 14 C 2.088819 2.427131 2.503414 2.711619 3.230253 15 H 2.427001 3.114979 2.566855 2.782540 2.926572 16 H 2.503523 2.567114 2.661494 3.496561 4.058114 6 7 8 9 10 6 C 0.000000 7 H 1.073033 0.000000 8 H 1.074556 1.807203 0.000000 9 C 2.091858 2.431279 2.506656 0.000000 10 H 2.431006 3.119284 2.571123 1.073033 0.000000 11 H 2.507365 2.572103 2.666381 1.074553 1.807253 12 C 2.713773 2.786769 3.498869 1.383071 2.126162 13 H 3.233001 2.931849 4.061241 2.116712 3.057206 14 C 3.188562 3.467707 4.063244 2.407928 2.696483 15 H 3.465979 4.021660 4.170646 2.696311 2.541280 16 H 4.063303 4.172472 5.016253 3.374872 3.750784 11 12 13 14 15 11 H 0.000000 12 C 2.129720 0.000000 13 H 2.437426 1.076065 0.000000 14 C 3.374830 1.382350 2.115948 0.000000 15 H 3.750743 2.125812 3.056869 1.072980 0.000000 16 H 4.250523 2.128953 2.436374 1.074554 1.807417 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 -1.012869 -1.203205 -0.257397 2 1 0 -0.837262 -1.269618 -1.313825 3 1 0 -1.315940 -2.124664 0.204902 4 6 0 -1.417703 0.000250 0.289154 5 1 0 -1.800668 -0.000079 1.294764 6 6 0 -1.013207 1.204633 -0.257271 7 1 0 -0.839685 1.271380 -1.314074 8 1 0 -1.315818 2.126064 0.205398 9 6 0 1.014400 1.203716 0.257202 10 1 0 0.840626 1.270761 1.313945 11 1 0 1.318720 2.124587 -0.205453 12 6 0 1.417751 -0.001185 -0.289066 13 1 0 1.801134 -0.001973 -1.294518 14 6 0 1.011525 -1.204211 0.257378 15 1 0 0.835703 -1.270514 1.313776 16 1 0 1.313812 -2.125933 -0.204917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957928 3.9013545 2.4278675 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 230.5986922309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000011 0.006575 0.000272 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618532671 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006523936 -0.001967338 -0.000816125 2 1 0.001076966 -0.000286196 0.000471113 3 1 0.000520836 -0.000441717 0.000268323 4 6 0.002942055 0.000699320 -0.000780674 5 1 -0.000126677 0.000024657 0.000096044 6 6 -0.006269956 0.001336254 -0.001126481 7 1 0.000837086 0.000266990 0.000403790 8 1 0.000496429 0.000392728 0.000187408 9 6 0.006211173 0.001251349 0.001159953 10 1 -0.000850499 0.000266271 -0.000401912 11 1 -0.000442404 0.000419135 -0.000190206 12 6 -0.002923410 0.000720032 0.000751860 13 1 0.000131828 0.000032232 -0.000096171 14 6 0.006514207 -0.001983329 0.000815521 15 1 -0.001078514 -0.000284613 -0.000470785 16 1 -0.000515185 -0.000445776 -0.000271657 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523936 RMS 0.002062394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705246 RMS 0.000823793 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04976 0.00795 0.01424 0.01820 0.02388 Eigenvalues --- 0.02434 0.03561 0.04602 0.06002 0.06117 Eigenvalues --- 0.06150 0.06297 0.06799 0.07165 0.07219 Eigenvalues --- 0.07731 0.07887 0.08009 0.08309 0.08441 Eigenvalues --- 0.09086 0.09408 0.11272 0.14148 0.14934 Eigenvalues --- 0.15308 0.16813 0.22034 0.35030 0.36483 Eigenvalues --- 0.36483 0.36697 0.36698 0.36701 0.36782 Eigenvalues --- 0.36865 0.36865 0.36867 0.44403 0.48008 Eigenvalues --- 0.48864 0.49007 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62112 0.61200 -0.11258 -0.11238 0.11060 A18 R3 R14 R12 R6 1 0.11030 -0.09034 -0.09033 0.08969 0.08962 RFO step: Lambda0=1.069721403D-08 Lambda=-1.61135831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01976847 RMS(Int)= 0.00036717 Iteration 2 RMS(Cart)= 0.00026585 RMS(Int)= 0.00026253 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02764 0.00032 0.00000 0.00166 0.00166 2.02930 R2 2.03061 0.00041 0.00000 0.00239 0.00239 2.03300 R3 2.61228 0.00296 0.00000 0.01195 0.01194 2.62422 R4 3.94730 -0.00345 0.00000 -0.14463 -0.14463 3.80267 R5 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03290 R6 2.61352 0.00218 0.00000 0.01081 0.01081 2.62433 R7 2.02774 0.00029 0.00000 0.00162 0.00162 2.02935 R8 2.03062 0.00038 0.00000 0.00233 0.00233 2.03294 R9 3.95304 -0.00371 0.00000 -0.14729 -0.14729 3.80575 R10 2.02774 0.00026 0.00000 0.00158 0.00158 2.02931 R11 2.03061 0.00042 0.00000 0.00237 0.00238 2.03299 R12 2.61363 0.00215 0.00000 0.01076 0.01076 2.62439 R13 2.03347 -0.00014 0.00000 -0.00057 -0.00057 2.03290 R14 2.61226 0.00298 0.00000 0.01196 0.01196 2.62422 R15 2.02764 0.00032 0.00000 0.00165 0.00165 2.02929 R16 2.03061 0.00041 0.00000 0.00239 0.00239 2.03301 A1 2.00058 -0.00027 0.00000 -0.01288 -0.01346 1.98712 A2 2.08414 -0.00027 0.00000 -0.00925 -0.01007 2.07406 A3 1.65489 0.00068 0.00000 0.02526 0.02533 1.68022 A4 2.08731 0.00010 0.00000 -0.00639 -0.00680 2.08050 A5 1.73849 0.00026 0.00000 0.01292 0.01289 1.75138 A6 1.75871 -0.00005 0.00000 0.01934 0.01946 1.77817 A7 2.06400 -0.00009 0.00000 -0.00135 -0.00144 2.06256 A8 2.11329 0.00017 0.00000 -0.00833 -0.00900 2.10429 A9 2.06415 -0.00014 0.00000 -0.00186 -0.00194 2.06222 A10 2.08356 -0.00018 0.00000 -0.00864 -0.00944 2.07412 A11 2.08778 0.00003 0.00000 -0.00699 -0.00739 2.08039 A12 1.75782 0.00010 0.00000 0.01973 0.01986 1.77768 A13 2.00012 -0.00023 0.00000 -0.01225 -0.01280 1.98732 A14 1.65640 0.00044 0.00000 0.02390 0.02396 1.68037 A15 1.73904 0.00022 0.00000 0.01247 0.01245 1.75148 A16 1.65611 0.00046 0.00000 0.02407 0.02413 1.68024 A17 1.73984 0.00018 0.00000 0.01203 0.01201 1.75185 A18 1.75781 0.00011 0.00000 0.01971 0.01983 1.77764 A19 2.00021 -0.00022 0.00000 -0.01229 -0.01282 1.98739 A20 2.08361 -0.00020 0.00000 -0.00877 -0.00956 2.07405 A21 2.08741 0.00005 0.00000 -0.00672 -0.00711 2.08029 A22 2.06416 -0.00015 0.00000 -0.00194 -0.00202 2.06214 A23 2.11336 0.00018 0.00000 -0.00829 -0.00896 2.10439 A24 2.06397 -0.00009 0.00000 -0.00130 -0.00139 2.06258 A25 1.75887 -0.00007 0.00000 0.01922 0.01934 1.77821 A26 1.65475 0.00069 0.00000 0.02532 0.02539 1.68014 A27 1.73861 0.00026 0.00000 0.01285 0.01282 1.75143 A28 2.08417 -0.00027 0.00000 -0.00927 -0.01009 2.07409 A29 2.08721 0.00011 0.00000 -0.00631 -0.00672 2.08049 A30 2.00057 -0.00027 0.00000 -0.01289 -0.01347 1.98710 D1 2.90452 -0.00055 0.00000 -0.03179 -0.03161 2.87291 D2 -0.54875 -0.00079 0.00000 -0.07394 -0.07369 -0.62244 D3 0.27799 0.00047 0.00000 0.03320 0.03305 0.31105 D4 3.10790 0.00022 0.00000 -0.00895 -0.00902 3.09888 D5 -1.60104 0.00015 0.00000 0.00728 0.00725 -1.59379 D6 1.22887 -0.00010 0.00000 -0.03487 -0.03483 1.19404 D7 1.15082 0.00015 0.00000 0.00724 0.00737 1.15819 D8 -3.01739 0.00004 0.00000 0.00863 0.00879 -3.00859 D9 -0.99283 -0.00004 0.00000 0.00343 0.00350 -0.98932 D10 -3.10779 0.00007 0.00000 0.00205 0.00209 -3.10570 D11 -0.99281 -0.00004 0.00000 0.00344 0.00351 -0.98930 D12 1.03175 -0.00011 0.00000 -0.00176 -0.00178 1.02997 D13 -0.96413 0.00025 0.00000 0.00583 0.00592 -0.95821 D14 1.15085 0.00014 0.00000 0.00721 0.00734 1.15820 D15 -3.10778 0.00007 0.00000 0.00202 0.00206 -3.10572 D16 0.55089 0.00069 0.00000 0.07214 0.07190 0.62279 D17 -3.10710 -0.00019 0.00000 0.00886 0.00892 -3.09818 D18 -1.22780 0.00015 0.00000 0.03427 0.03422 -1.19358 D19 -2.90241 0.00045 0.00000 0.03007 0.02992 -2.87249 D20 -0.27722 -0.00042 0.00000 -0.03321 -0.03306 -0.31028 D21 1.60208 -0.00008 0.00000 -0.00780 -0.00776 1.59432 D22 -1.15225 -0.00010 0.00000 -0.00620 -0.00634 -1.15858 D23 3.10622 -0.00001 0.00000 -0.00127 -0.00130 3.10492 D24 0.96229 -0.00016 0.00000 -0.00453 -0.00463 0.95767 D25 3.01637 -0.00005 0.00000 -0.00798 -0.00814 3.00823 D26 0.99165 0.00004 0.00000 -0.00304 -0.00310 0.98854 D27 -1.15228 -0.00011 0.00000 -0.00630 -0.00643 -1.15871 D28 0.99182 0.00004 0.00000 -0.00310 -0.00316 0.98866 D29 -1.03290 0.00013 0.00000 0.00184 0.00188 -1.03103 D30 3.10636 -0.00002 0.00000 -0.00143 -0.00145 3.10491 D31 1.42419 -0.00013 0.00000 -0.00903 -0.00907 1.41512 D32 1.60257 -0.00010 0.00000 -0.00798 -0.00794 1.59462 D33 -1.22749 0.00014 0.00000 0.03414 0.03409 -1.19340 D34 -2.90227 0.00045 0.00000 0.03004 0.02989 -2.87239 D35 0.55086 0.00069 0.00000 0.07216 0.07192 0.62278 D36 -0.27755 -0.00041 0.00000 -0.03295 -0.03280 -0.31036 D37 -3.10761 -0.00018 0.00000 0.00917 0.00923 -3.09838 D38 1.22865 -0.00009 0.00000 -0.03479 -0.03475 1.19391 D39 -0.54891 -0.00079 0.00000 -0.07386 -0.07361 -0.62252 D40 3.10790 0.00022 0.00000 -0.00900 -0.00907 3.09883 D41 -1.60144 0.00015 0.00000 0.00744 0.00741 -1.59403 D42 2.90418 -0.00054 0.00000 -0.03163 -0.03146 2.87273 D43 0.27781 0.00047 0.00000 0.03323 0.03308 0.31090 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.072157 0.001800 NO RMS Displacement 0.019740 0.001200 NO Predicted change in Energy=-8.697649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978453 -1.206081 0.234273 2 1 0 0.844514 -1.276960 1.297385 3 1 0 1.287677 -2.127167 -0.227635 4 6 0 1.402424 -0.000203 -0.308432 5 1 0 1.773632 -0.000166 -1.318124 6 6 0 0.979393 1.206071 0.234285 7 1 0 0.845804 1.277223 1.297453 8 1 0 1.288871 2.126807 -0.228087 9 6 0 -0.979258 1.206250 -0.234278 10 1 0 -0.845525 1.277355 -1.297410 11 1 0 -1.288962 2.126956 0.228061 12 6 0 -1.402436 -0.000046 0.308344 13 1 0 -1.773875 0.000076 1.317947 14 6 0 -0.978529 -1.206001 -0.234250 15 1 0 -0.844514 -1.276987 -1.297342 16 1 0 -1.287900 -2.127025 0.227697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073858 0.000000 3 H 1.075815 1.801370 0.000000 4 C 1.388677 2.126034 2.131590 0.000000 5 H 2.120489 3.055216 2.439150 1.075766 0.000000 6 C 2.412153 2.704407 3.379185 1.388738 2.120329 7 H 2.704579 2.554183 3.756463 2.126149 3.055131 8 H 3.379095 3.756348 4.253975 2.131554 2.438686 9 C 3.141897 3.440708 4.031217 2.670849 3.195084 10 H 3.440989 4.014189 4.157612 2.768304 2.914184 11 H 4.031172 4.157140 4.994426 3.472202 4.036684 12 C 2.669951 2.767218 3.471113 2.871873 3.568305 13 H 3.194444 2.913281 4.035726 3.568471 4.419691 14 C 2.012286 2.382106 2.446279 2.669905 3.194246 15 H 2.382033 3.096034 2.532453 2.767102 2.912969 16 H 2.446332 2.532594 2.615516 3.471117 4.035600 6 7 8 9 10 6 C 0.000000 7 H 1.073888 0.000000 8 H 1.075787 1.801492 0.000000 9 C 2.013918 2.383713 2.447830 0.000000 10 H 2.383589 3.097403 2.533903 1.073866 0.000000 11 H 2.448163 2.534338 2.617879 1.075813 1.801533 12 C 2.670826 2.768453 3.471944 1.388766 2.126111 13 H 3.195190 2.914488 4.036536 2.120301 3.055056 14 C 3.141827 3.441033 4.030974 2.412251 2.704636 15 H 3.440653 4.014240 4.156976 2.704575 2.554342 16 H 4.031153 4.157641 4.994255 3.379261 3.756521 11 12 13 14 15 11 H 0.000000 12 C 2.131539 0.000000 13 H 2.438568 1.075763 0.000000 14 C 3.379157 1.388680 2.120498 0.000000 15 H 3.756489 2.126048 3.055215 1.073855 0.000000 16 H 4.253981 2.131587 2.439134 1.075821 1.801361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973401 -1.205558 -0.256928 2 1 0 -0.814858 -1.276526 -1.316644 3 1 0 -1.293761 -2.126470 0.197681 4 6 0 -1.409206 0.000558 0.275784 5 1 0 -1.803752 0.000811 1.276587 6 6 0 -0.973039 1.206594 -0.256970 7 1 0 -0.814767 1.277657 -1.316751 8 1 0 -1.292670 2.127505 0.198089 9 6 0 0.974207 1.205724 0.256935 10 1 0 0.815869 1.276919 1.316675 11 1 0 1.295057 2.126255 -0.198094 12 6 0 1.409216 -0.000809 -0.275714 13 1 0 1.803992 -0.000904 -1.276422 14 6 0 0.972177 -1.206526 0.256898 15 1 0 0.813481 -1.277422 1.316593 16 1 0 1.291691 -2.127724 -0.197740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925321 4.0584370 2.4802953 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 232.0623792983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000006 0.004308 -0.000014 Ang= -0.49 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) = -231.619284238 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000457153 -0.000172612 0.000614413 2 1 0.000482479 -0.000181029 0.000373360 3 1 0.000553182 0.000118438 -0.000012723 4 6 0.001560216 0.000278706 -0.000791584 5 1 -0.000035843 -0.000023410 -0.000140517 6 6 -0.000214623 -0.000097509 0.000526554 7 1 0.000390307 0.000184241 0.000324979 8 1 0.000520431 -0.000094453 -0.000017769 9 6 0.000189392 -0.000144053 -0.000510110 10 1 -0.000391439 0.000195444 -0.000340973 11 1 -0.000492918 -0.000104816 0.000010930 12 6 -0.001563919 0.000295547 0.000795347 13 1 0.000038625 -0.000029849 0.000145387 14 6 0.000457573 -0.000168089 -0.000613785 15 1 -0.000483910 -0.000179139 -0.000375796 16 1 -0.000552401 0.000122583 0.000012286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563919 RMS 0.000474702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468053 RMS 0.000326457 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.04945 0.00812 0.01406 0.01947 0.02401 Eigenvalues --- 0.02476 0.03552 0.04522 0.05989 0.06054 Eigenvalues --- 0.06218 0.06317 0.06960 0.07045 0.07226 Eigenvalues --- 0.07674 0.07867 0.08014 0.08374 0.08505 Eigenvalues --- 0.09238 0.09591 0.11455 0.14467 0.14730 Eigenvalues --- 0.15116 0.16871 0.22039 0.34981 0.36483 Eigenvalues --- 0.36484 0.36697 0.36698 0.36701 0.36783 Eigenvalues --- 0.36865 0.36865 0.36870 0.44341 0.47935 Eigenvalues --- 0.48864 0.48999 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.61978 -0.61602 0.11237 0.11215 -0.10949 A18 R3 R14 R12 R6 1 -0.10920 0.09059 0.09058 -0.08967 -0.08960 RFO step: Lambda0=2.373443549D-07 Lambda=-8.32967302D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491838 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02930 0.00032 0.00000 0.00080 0.00080 2.03009 R2 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R3 2.62422 0.00064 0.00000 0.00067 0.00067 2.62489 R4 3.80267 0.00146 0.00000 0.01755 0.01755 3.82022 R5 2.03290 0.00012 0.00000 0.00032 0.00032 2.03322 R6 2.62433 0.00037 0.00000 0.00057 0.00057 2.62490 R7 2.02935 0.00029 0.00000 0.00071 0.00071 2.03007 R8 2.03294 0.00007 0.00000 0.00013 0.00013 2.03307 R9 3.80575 0.00147 0.00000 0.01404 0.01404 3.81979 R10 2.02931 0.00028 0.00000 0.00076 0.00076 2.03007 R11 2.03299 0.00008 0.00000 0.00007 0.00007 2.03306 R12 2.62439 0.00036 0.00000 0.00053 0.00053 2.62492 R13 2.03290 0.00012 0.00000 0.00033 0.00033 2.03323 R14 2.62422 0.00064 0.00000 0.00066 0.00066 2.62488 R15 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R16 2.03301 0.00006 0.00000 0.00007 0.00007 2.03308 A1 1.98712 -0.00004 0.00000 -0.00071 -0.00072 1.98640 A2 2.07406 0.00006 0.00000 0.00078 0.00078 2.07484 A3 1.68022 0.00027 0.00000 0.00301 0.00301 1.68323 A4 2.08050 -0.00038 0.00000 -0.00349 -0.00349 2.07701 A5 1.75138 0.00031 0.00000 0.00316 0.00316 1.75454 A6 1.77817 0.00008 0.00000 0.00023 0.00023 1.77840 A7 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A8 2.10429 -0.00037 0.00000 -0.00160 -0.00160 2.10269 A9 2.06222 0.00019 0.00000 0.00061 0.00061 2.06282 A10 2.07412 0.00009 0.00000 0.00083 0.00083 2.07495 A11 2.08039 -0.00035 0.00000 -0.00343 -0.00343 2.07696 A12 1.77768 0.00013 0.00000 0.00082 0.00082 1.77850 A13 1.98732 -0.00005 0.00000 -0.00081 -0.00082 1.98650 A14 1.68037 0.00017 0.00000 0.00272 0.00272 1.68308 A15 1.75148 0.00027 0.00000 0.00281 0.00281 1.75430 A16 1.68024 0.00018 0.00000 0.00278 0.00277 1.68301 A17 1.75185 0.00027 0.00000 0.00255 0.00255 1.75440 A18 1.77764 0.00013 0.00000 0.00087 0.00087 1.77851 A19 1.98739 -0.00004 0.00000 -0.00087 -0.00088 1.98651 A20 2.07405 0.00009 0.00000 0.00091 0.00091 2.07496 A21 2.08029 -0.00036 0.00000 -0.00337 -0.00337 2.07692 A22 2.06214 0.00020 0.00000 0.00068 0.00068 2.06282 A23 2.10439 -0.00038 0.00000 -0.00168 -0.00168 2.10272 A24 2.06258 0.00014 0.00000 0.00031 0.00031 2.06289 A25 1.77821 0.00009 0.00000 0.00021 0.00021 1.77842 A26 1.68014 0.00027 0.00000 0.00306 0.00305 1.68320 A27 1.75143 0.00030 0.00000 0.00314 0.00315 1.75458 A28 2.07409 0.00006 0.00000 0.00078 0.00077 2.07486 A29 2.08049 -0.00038 0.00000 -0.00350 -0.00350 2.07699 A30 1.98710 -0.00003 0.00000 -0.00069 -0.00071 1.98639 D1 2.87291 -0.00032 0.00000 -0.00264 -0.00264 2.87027 D2 -0.62244 -0.00042 0.00000 -0.00461 -0.00461 -0.62705 D3 0.31105 0.00035 0.00000 0.00394 0.00393 0.31498 D4 3.09888 0.00025 0.00000 0.00197 0.00197 3.10085 D5 -1.59379 0.00007 0.00000 0.00138 0.00138 -1.59241 D6 1.19404 -0.00003 0.00000 -0.00059 -0.00059 1.19346 D7 1.15819 -0.00015 0.00000 0.00070 0.00070 1.15889 D8 -3.00859 0.00002 0.00000 0.00253 0.00253 -3.00607 D9 -0.98932 0.00012 0.00000 0.00325 0.00325 -0.98608 D10 -3.10570 -0.00005 0.00000 0.00140 0.00140 -3.10430 D11 -0.98930 0.00012 0.00000 0.00323 0.00323 -0.98607 D12 1.02997 0.00021 0.00000 0.00395 0.00395 1.03392 D13 -0.95821 -0.00032 0.00000 -0.00112 -0.00112 -0.95933 D14 1.15820 -0.00015 0.00000 0.00070 0.00070 1.15890 D15 -3.10572 -0.00005 0.00000 0.00142 0.00142 -3.10430 D16 0.62279 0.00038 0.00000 0.00417 0.00417 0.62696 D17 -3.09818 -0.00021 0.00000 -0.00244 -0.00243 -3.10062 D18 -1.19358 0.00006 0.00000 0.00011 0.00011 -1.19347 D19 -2.87249 0.00027 0.00000 0.00214 0.00214 -2.87035 D20 -0.31028 -0.00032 0.00000 -0.00446 -0.00446 -0.31474 D21 1.59432 -0.00005 0.00000 -0.00191 -0.00192 1.59240 D22 -1.15858 0.00015 0.00000 -0.00044 -0.00044 -1.15903 D23 3.10492 0.00009 0.00000 -0.00079 -0.00079 3.10414 D24 0.95767 0.00033 0.00000 0.00161 0.00161 0.95928 D25 3.00823 -0.00004 0.00000 -0.00238 -0.00238 3.00585 D26 0.98854 -0.00010 0.00000 -0.00272 -0.00272 0.98582 D27 -1.15871 0.00015 0.00000 -0.00033 -0.00033 -1.15904 D28 0.98866 -0.00009 0.00000 -0.00282 -0.00282 0.98583 D29 -1.03103 -0.00015 0.00000 -0.00316 -0.00317 -1.03419 D30 3.10491 0.00010 0.00000 -0.00077 -0.00077 3.10414 D31 1.41512 -0.00014 0.00000 -0.00269 -0.00270 1.41242 D32 1.59462 -0.00006 0.00000 -0.00209 -0.00209 1.59253 D33 -1.19340 0.00005 0.00000 -0.00001 -0.00001 -1.19342 D34 -2.87239 0.00027 0.00000 0.00209 0.00209 -2.87030 D35 0.62278 0.00038 0.00000 0.00417 0.00417 0.62694 D36 -0.31036 -0.00032 0.00000 -0.00437 -0.00437 -0.31473 D37 -3.09838 -0.00021 0.00000 -0.00229 -0.00229 -3.10067 D38 1.19391 -0.00002 0.00000 -0.00050 -0.00050 1.19340 D39 -0.62252 -0.00042 0.00000 -0.00456 -0.00456 -0.62708 D40 3.09883 0.00025 0.00000 0.00201 0.00201 3.10084 D41 -1.59403 0.00008 0.00000 0.00150 0.00150 -1.59253 D42 2.87273 -0.00032 0.00000 -0.00256 -0.00256 2.87017 D43 0.31090 0.00035 0.00000 0.00401 0.00401 0.31491 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.015453 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-4.155558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982904 -1.205859 0.235554 2 1 0 0.851924 -1.278109 1.299368 3 1 0 1.295847 -2.125411 -0.227009 4 6 0 1.407545 -0.000069 -0.307733 5 1 0 1.777971 -0.000070 -1.317892 6 6 0 0.982905 1.205763 0.235477 7 1 0 0.851812 1.278169 1.299253 8 1 0 1.295703 2.125245 -0.227310 9 6 0 -0.982806 1.205857 -0.235499 10 1 0 -0.851632 1.278251 -1.299267 11 1 0 -1.295619 2.125343 0.227263 12 6 0 -1.407572 0.000053 0.307698 13 1 0 -1.778114 0.000103 1.317817 14 6 0 -0.983015 -1.205784 -0.235537 15 1 0 -0.852004 -1.278096 -1.299342 16 1 0 -1.296078 -2.125282 0.227052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074279 0.000000 3 H 1.075859 1.801336 0.000000 4 C 1.389033 2.127175 2.129805 0.000000 5 H 2.121145 3.056304 2.437118 1.075935 0.000000 6 C 2.411623 2.705298 3.377654 1.389039 2.121113 7 H 2.705372 2.556277 3.756460 2.127237 3.056324 8 H 3.377624 3.756395 4.250656 2.129774 2.436990 9 C 3.146789 3.448498 4.036047 2.678293 3.201207 10 H 3.448478 4.023678 4.164891 2.778691 2.923913 11 H 4.035920 4.164713 4.999097 3.480042 4.043742 12 C 2.678396 2.778927 3.480228 2.881604 3.576343 13 H 3.201383 2.924255 4.043950 3.576427 4.426364 14 C 2.021574 2.393359 2.457438 2.678383 3.201294 15 H 2.393326 3.107518 2.545802 2.778885 2.924118 16 H 2.457472 2.545874 2.631396 3.480244 4.043903 6 7 8 9 10 6 C 0.000000 7 H 1.074266 0.000000 8 H 1.075854 1.801380 0.000000 9 C 2.021346 2.393014 2.457019 0.000000 10 H 2.392952 3.107093 2.545101 1.074267 0.000000 11 H 2.457105 2.545256 2.630890 1.075852 1.801384 12 C 2.678308 2.778773 3.479996 1.389047 2.127251 13 H 3.201296 2.924091 4.043759 2.121119 3.056331 14 C 3.146785 3.448506 4.035886 2.411641 2.705405 15 H 3.448495 4.023702 4.164689 2.705345 2.556347 16 H 4.036049 4.164916 4.999075 3.377659 3.756490 11 12 13 14 15 11 H 0.000000 12 C 2.129756 0.000000 13 H 2.436956 1.075937 0.000000 14 C 3.377620 1.389027 2.121144 0.000000 15 H 3.756424 2.127181 3.056304 1.074279 0.000000 16 H 4.250626 2.129785 2.437086 1.075859 1.801334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977674 -1.205806 -0.256678 2 1 0 -0.823804 -1.278073 -1.317422 3 1 0 -1.300564 -2.125336 0.199041 4 6 0 -1.413859 0.000012 0.277322 5 1 0 -1.805969 0.000041 1.279263 6 6 0 -0.977545 1.205816 -0.256621 7 1 0 -0.823554 1.278205 -1.317326 8 1 0 -1.300194 2.125320 0.199309 9 6 0 0.977559 1.205808 0.256608 10 1 0 0.823495 1.278219 1.317301 11 1 0 1.300323 2.125273 -0.199314 12 6 0 1.413867 -0.000024 -0.277299 13 1 0 1.806091 -0.000004 -1.279198 14 6 0 0.977636 -1.205833 0.256670 15 1 0 0.823726 -1.278128 1.317405 16 1 0 1.300545 -2.125353 -0.199058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930819 4.0289007 2.4703055 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 231.7349713641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000627 -0.000240 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) = -231.619320393 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043412 -0.000230541 0.000142490 2 1 -0.000080586 0.000020770 -0.000031629 3 1 0.000056202 -0.000097706 -0.000017324 4 6 -0.000326893 -0.000012599 -0.000260536 5 1 -0.000035139 -0.000003327 0.000047945 6 6 -0.000083049 0.000243419 0.000131025 7 1 -0.000053958 -0.000021764 -0.000021240 8 1 0.000075506 0.000103361 -0.000001657 9 6 0.000078568 0.000230400 -0.000129794 10 1 0.000050439 -0.000021941 0.000022310 11 1 -0.000070082 0.000107086 0.000002328 12 6 0.000324709 -0.000002336 0.000259512 13 1 0.000038394 -0.000003392 -0.000048540 14 6 0.000043888 -0.000234343 -0.000143410 15 1 0.000079854 0.000021885 0.000031678 16 1 -0.000054442 -0.000098973 0.000016840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326893 RMS 0.000124934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269200 RMS 0.000088361 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.04951 0.00808 0.01393 0.01925 0.02396 Eigenvalues --- 0.02403 0.03557 0.04522 0.05964 0.06049 Eigenvalues --- 0.06157 0.06228 0.06933 0.07042 0.07219 Eigenvalues --- 0.07674 0.07861 0.08001 0.08307 0.08492 Eigenvalues --- 0.09247 0.10461 0.11471 0.14708 0.15102 Eigenvalues --- 0.15435 0.16868 0.22040 0.34991 0.36483 Eigenvalues --- 0.36494 0.36697 0.36698 0.36707 0.36780 Eigenvalues --- 0.36865 0.36865 0.36888 0.44373 0.47943 Eigenvalues --- 0.48864 0.48901 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 0.62037 -0.61538 0.11341 0.11322 -0.10828 A18 R12 R6 R3 R14 1 -0.10801 -0.09085 -0.09081 0.08941 0.08938 RFO step: Lambda0=1.345598376D-09 Lambda=-4.14294167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083683 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R2 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R3 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R4 3.82022 -0.00025 0.00000 -0.00166 -0.00166 3.81856 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62490 0.00027 0.00000 0.00048 0.00048 2.62538 R7 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81979 -0.00023 0.00000 -0.00114 -0.00114 3.81865 R10 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R11 2.03306 0.00011 0.00000 0.00028 0.00028 2.03334 R12 2.62492 0.00026 0.00000 0.00046 0.00046 2.62538 R13 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62488 0.00026 0.00000 0.00052 0.00052 2.62540 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A2 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A3 1.68323 0.00001 0.00000 -0.00005 -0.00005 1.68318 A4 2.07701 0.00006 0.00000 0.00005 0.00005 2.07706 A5 1.75454 0.00001 0.00000 0.00047 0.00047 1.75501 A6 1.77840 -0.00007 0.00000 -0.00085 -0.00085 1.77755 A7 2.06288 -0.00005 0.00000 -0.00028 -0.00028 2.06260 A8 2.10269 0.00013 0.00000 0.00094 0.00094 2.10364 A9 2.06282 -0.00005 0.00000 -0.00024 -0.00024 2.06258 A10 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07503 A11 2.07696 0.00006 0.00000 0.00009 0.00009 2.07705 A12 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A13 1.98650 -0.00001 0.00000 -0.00002 -0.00002 1.98648 A14 1.68308 0.00003 0.00000 0.00008 0.00008 1.68317 A15 1.75430 0.00003 0.00000 0.00067 0.00067 1.75497 A16 1.68301 0.00003 0.00000 0.00012 0.00012 1.68313 A17 1.75440 0.00002 0.00000 0.00059 0.00059 1.75499 A18 1.77851 -0.00008 0.00000 -0.00098 -0.00098 1.77753 A19 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A20 2.07496 -0.00003 0.00000 0.00009 0.00009 2.07505 A21 2.07692 0.00006 0.00000 0.00013 0.00013 2.07705 A22 2.06282 -0.00004 0.00000 -0.00024 -0.00024 2.06258 A23 2.10272 0.00013 0.00000 0.00093 0.00093 2.10365 A24 2.06289 -0.00005 0.00000 -0.00028 -0.00028 2.06260 A25 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A26 1.68320 0.00001 0.00000 -0.00004 -0.00004 1.68316 A27 1.75458 0.00001 0.00000 0.00045 0.00045 1.75503 A28 2.07486 -0.00002 0.00000 0.00017 0.00017 2.07503 A29 2.07699 0.00006 0.00000 0.00006 0.00006 2.07705 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 2.87027 0.00004 0.00000 0.00060 0.00060 2.87087 D2 -0.62705 0.00014 0.00000 0.00188 0.00188 -0.62517 D3 0.31498 -0.00002 0.00000 0.00010 0.00010 0.31509 D4 3.10085 0.00008 0.00000 0.00138 0.00138 3.10223 D5 -1.59241 -0.00001 0.00000 0.00008 0.00008 -1.59233 D6 1.19346 0.00009 0.00000 0.00135 0.00135 1.19481 D7 1.15889 0.00004 0.00000 0.00030 0.00031 1.15919 D8 -3.00607 0.00000 0.00000 0.00025 0.00025 -3.00582 D9 -0.98608 0.00000 0.00000 0.00038 0.00038 -0.98570 D10 -3.10430 0.00004 0.00000 0.00043 0.00043 -3.10387 D11 -0.98607 0.00000 0.00000 0.00038 0.00038 -0.98569 D12 1.03392 0.00000 0.00000 0.00051 0.00051 1.03443 D13 -0.95933 0.00008 0.00000 0.00035 0.00035 -0.95898 D14 1.15890 0.00004 0.00000 0.00030 0.00030 1.15920 D15 -3.10430 0.00004 0.00000 0.00043 0.00043 -3.10387 D16 0.62696 -0.00012 0.00000 -0.00184 -0.00184 0.62512 D17 -3.10062 -0.00010 0.00000 -0.00157 -0.00157 -3.10218 D18 -1.19347 -0.00009 0.00000 -0.00136 -0.00136 -1.19483 D19 -2.87035 -0.00002 0.00000 -0.00057 -0.00057 -2.87092 D20 -0.31474 0.00000 0.00000 -0.00030 -0.00030 -0.31504 D21 1.59240 0.00001 0.00000 -0.00009 -0.00009 1.59231 D22 -1.15903 -0.00004 0.00000 -0.00010 -0.00010 -1.15913 D23 3.10414 -0.00004 0.00000 -0.00022 -0.00022 3.10391 D24 0.95928 -0.00008 0.00000 -0.00023 -0.00023 0.95905 D25 3.00585 0.00001 0.00000 0.00004 0.00004 3.00588 D26 0.98582 0.00001 0.00000 -0.00008 -0.00008 0.98574 D27 -1.15904 -0.00004 0.00000 -0.00008 -0.00008 -1.15912 D28 0.98583 0.00001 0.00000 -0.00010 -0.00010 0.98573 D29 -1.03419 0.00000 0.00000 -0.00022 -0.00022 -1.03441 D30 3.10414 -0.00004 0.00000 -0.00023 -0.00023 3.10391 D31 1.41242 0.00000 0.00000 -0.00031 -0.00031 1.41211 D32 1.59253 0.00001 0.00000 -0.00016 -0.00016 1.59237 D33 -1.19342 -0.00009 0.00000 -0.00139 -0.00139 -1.19480 D34 -2.87030 -0.00002 0.00000 -0.00060 -0.00060 -2.87089 D35 0.62694 -0.00012 0.00000 -0.00182 -0.00182 0.62512 D36 -0.31473 0.00001 0.00000 -0.00029 -0.00029 -0.31501 D37 -3.10067 -0.00009 0.00000 -0.00152 -0.00152 -3.10219 D38 1.19340 0.00009 0.00000 0.00138 0.00138 1.19478 D39 -0.62708 0.00014 0.00000 0.00190 0.00190 -0.62518 D40 3.10084 0.00008 0.00000 0.00139 0.00139 3.10223 D41 -1.59253 -0.00001 0.00000 0.00015 0.00015 -1.59238 D42 2.87017 0.00004 0.00000 0.00066 0.00066 2.87084 D43 0.31491 -0.00002 0.00000 0.00015 0.00015 0.31506 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-2.071867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982419 -1.206399 0.235669 2 1 0 0.851151 -1.278790 1.299409 3 1 0 1.296035 -2.125856 -0.226958 4 6 0 1.406117 -0.000044 -0.307798 5 1 0 1.776231 -0.000045 -1.317992 6 6 0 0.982535 1.206329 0.235682 7 1 0 0.851229 1.278711 1.299413 8 1 0 1.296203 2.125762 -0.226960 9 6 0 -0.982457 1.206410 -0.235712 10 1 0 -0.851111 1.278783 -1.299441 11 1 0 -1.296069 2.125868 0.226910 12 6 0 -1.406149 0.000076 0.307774 13 1 0 -1.776313 0.000127 1.317950 14 6 0 -0.982541 -1.206326 -0.235656 15 1 0 -0.851258 -1.278762 -1.299390 16 1 0 -1.296251 -2.125741 0.226993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801455 0.000000 4 C 1.389304 2.127508 2.130194 0.000000 5 H 2.121153 3.056428 2.437215 1.075861 0.000000 6 C 2.412728 2.706399 3.378724 1.389291 2.121130 7 H 2.706387 2.557500 3.757491 2.127496 3.056412 8 H 3.378725 3.757505 4.251618 2.130180 2.437177 9 C 3.147155 3.448904 4.036781 2.676941 3.199566 10 H 3.448844 4.024040 4.165575 2.777378 2.922100 11 H 4.036779 4.165634 5.000216 3.479544 4.042926 12 C 2.676946 2.777453 3.479558 2.878848 3.573606 13 H 3.199631 2.922249 4.043002 3.573641 4.423659 14 C 2.020697 2.392509 2.457136 2.676939 3.199592 15 H 2.392491 3.106760 2.545298 2.777429 2.922184 16 H 2.457154 2.545337 2.631733 3.479566 4.042983 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076002 1.801475 0.000000 9 C 2.020743 2.392538 2.457147 0.000000 10 H 2.392510 3.106767 2.545299 1.074248 0.000000 11 H 2.457165 2.545354 2.631705 1.075999 1.801468 12 C 2.676949 2.777411 3.479538 1.389293 2.127510 13 H 3.199604 2.922173 4.042947 2.121130 3.056419 14 C 3.147155 3.448848 4.036775 2.412736 2.706414 15 H 3.448901 4.024041 4.165630 2.706419 2.557545 16 H 4.036785 4.165579 5.000217 3.378727 3.757517 11 12 13 14 15 11 H 0.000000 12 C 2.130176 0.000000 13 H 2.437166 1.075861 0.000000 14 C 3.378725 1.389304 2.121153 0.000000 15 H 3.757520 2.127512 3.056428 1.074250 0.000000 16 H 4.251609 2.130188 2.437204 1.076003 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977197 -1.206374 -0.256672 2 1 0 -0.823158 -1.278779 -1.317353 3 1 0 -1.300691 -2.125815 0.199135 4 6 0 -1.412405 0.000001 0.277577 5 1 0 -1.804090 0.000023 1.279605 6 6 0 -0.977227 1.206354 -0.256708 7 1 0 -0.823145 1.278721 -1.317380 8 1 0 -1.300708 2.125802 0.199095 9 6 0 0.977208 1.206370 0.256702 10 1 0 0.823091 1.278758 1.317370 11 1 0 1.300698 2.125813 -0.199099 12 6 0 1.412411 0.000016 -0.277566 13 1 0 1.804145 0.000044 -1.279575 14 6 0 0.977207 -1.206365 0.256668 15 1 0 0.823148 -1.278787 1.317345 16 1 0 1.300731 -2.125796 -0.199141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895558 4.0335161 2.4711697 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 231.7451831753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000058 -0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322320 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000039147 0.000048665 -0.000008744 2 1 -0.000007061 0.000025939 -0.000007056 3 1 0.000018829 0.000015308 0.000003938 4 6 0.000020732 0.000003091 -0.000017388 5 1 -0.000003342 -0.000001512 -0.000000449 6 6 -0.000025749 -0.000053583 -0.000014197 7 1 -0.000008534 -0.000023166 -0.000004958 8 1 0.000018838 -0.000014715 0.000007085 9 6 0.000026794 -0.000056414 0.000012267 10 1 0.000006673 -0.000024972 0.000006407 11 1 -0.000018718 -0.000012539 -0.000005400 12 6 -0.000021317 0.000005886 0.000015914 13 1 0.000004533 -0.000001665 0.000000895 14 6 0.000038845 0.000047900 0.000009122 15 1 0.000006439 0.000026518 0.000006770 16 1 -0.000017817 0.000015258 -0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056414 RMS 0.000021607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075924 RMS 0.000020809 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.04955 0.00793 0.01161 0.02132 0.02401 Eigenvalues --- 0.02457 0.03556 0.04521 0.04976 0.06027 Eigenvalues --- 0.06083 0.06230 0.06965 0.07047 0.07249 Eigenvalues --- 0.07668 0.07858 0.07996 0.08300 0.08489 Eigenvalues --- 0.09243 0.10255 0.11467 0.14718 0.15109 Eigenvalues --- 0.16405 0.16874 0.22039 0.34988 0.36483 Eigenvalues --- 0.36492 0.36697 0.36698 0.36754 0.36784 Eigenvalues --- 0.36865 0.36865 0.36883 0.44363 0.47941 Eigenvalues --- 0.48864 0.49822 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62138 0.61482 -0.11176 -0.11154 0.11010 A18 R12 R6 R3 R14 1 0.10983 0.09124 0.09118 -0.08912 -0.08910 RFO step: Lambda0=1.544213785D-09 Lambda=-3.34883240D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038135 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.62540 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R4 3.81856 -0.00002 0.00000 -0.00025 -0.00025 3.81831 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R7 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00047 -0.00047 3.81818 R10 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R12 2.62538 -0.00008 0.00000 -0.00015 -0.00015 2.62523 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A2 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A3 1.68318 -0.00001 0.00000 -0.00011 -0.00011 1.68307 A4 2.07706 -0.00003 0.00000 -0.00010 -0.00010 2.07695 A5 1.75501 0.00002 0.00000 0.00028 0.00028 1.75528 A6 1.77755 0.00001 0.00000 -0.00002 -0.00002 1.77754 A7 2.06260 0.00002 0.00000 0.00025 0.00025 2.06285 A8 2.10364 -0.00004 0.00000 -0.00049 -0.00049 2.10315 A9 2.06258 0.00002 0.00000 0.00027 0.00027 2.06285 A10 2.07503 0.00001 0.00000 -0.00016 -0.00016 2.07487 A11 2.07705 -0.00002 0.00000 -0.00008 -0.00008 2.07698 A12 1.77752 0.00001 0.00000 0.00000 0.00000 1.77752 A13 1.98648 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68317 -0.00002 0.00000 -0.00007 -0.00007 1.68310 A15 1.75497 0.00002 0.00000 0.00030 0.00030 1.75527 A16 1.68313 -0.00001 0.00000 -0.00004 -0.00004 1.68309 A17 1.75499 0.00002 0.00000 0.00028 0.00028 1.75527 A18 1.77753 0.00001 0.00000 0.00000 0.00000 1.77753 A19 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A20 2.07505 0.00001 0.00000 -0.00017 -0.00017 2.07488 A21 2.07705 -0.00002 0.00000 -0.00007 -0.00007 2.07698 A22 2.06258 0.00002 0.00000 0.00027 0.00027 2.06285 A23 2.10365 -0.00004 0.00000 -0.00050 -0.00050 2.10315 A24 2.06260 0.00002 0.00000 0.00025 0.00025 2.06285 A25 1.77756 0.00001 0.00000 -0.00002 -0.00002 1.77754 A26 1.68316 -0.00001 0.00000 -0.00010 -0.00010 1.68306 A27 1.75503 0.00001 0.00000 0.00026 0.00026 1.75529 A28 2.07503 0.00001 0.00000 -0.00013 -0.00013 2.07490 A29 2.07705 -0.00003 0.00000 -0.00010 -0.00010 2.07695 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 2.87087 0.00000 0.00000 0.00024 0.00024 2.87111 D2 -0.62517 0.00000 0.00000 0.00038 0.00038 -0.62479 D3 0.31509 0.00001 0.00000 0.00034 0.00034 0.31543 D4 3.10223 0.00001 0.00000 0.00048 0.00048 3.10271 D5 -1.59233 -0.00001 0.00000 0.00006 0.00006 -1.59227 D6 1.19481 -0.00001 0.00000 0.00020 0.00020 1.19501 D7 1.15919 -0.00002 0.00000 -0.00066 -0.00066 1.15853 D8 -3.00582 -0.00002 0.00000 -0.00083 -0.00083 -3.00665 D9 -0.98570 -0.00001 0.00000 -0.00065 -0.00065 -0.98634 D10 -3.10387 -0.00001 0.00000 -0.00048 -0.00048 -3.10435 D11 -0.98569 -0.00001 0.00000 -0.00065 -0.00065 -0.98634 D12 1.03443 0.00001 0.00000 -0.00047 -0.00047 1.03396 D13 -0.95898 -0.00003 0.00000 -0.00049 -0.00049 -0.95948 D14 1.15920 -0.00002 0.00000 -0.00067 -0.00067 1.15853 D15 -3.10387 -0.00001 0.00000 -0.00048 -0.00048 -3.10435 D16 0.62512 0.00000 0.00000 -0.00041 -0.00041 0.62472 D17 -3.10218 -0.00001 0.00000 -0.00060 -0.00060 -3.10279 D18 -1.19483 0.00001 0.00000 -0.00027 -0.00027 -1.19510 D19 -2.87092 0.00000 0.00000 -0.00027 -0.00027 -2.87119 D20 -0.31504 -0.00001 0.00000 -0.00046 -0.00046 -0.31550 D21 1.59231 0.00001 0.00000 -0.00013 -0.00013 1.59218 D22 -1.15913 0.00002 0.00000 0.00079 0.00079 -1.15834 D23 3.10391 0.00001 0.00000 0.00063 0.00063 3.10454 D24 0.95905 0.00003 0.00000 0.00060 0.00060 0.95965 D25 3.00588 0.00002 0.00000 0.00098 0.00098 3.00686 D26 0.98574 0.00001 0.00000 0.00082 0.00082 0.98656 D27 -1.15912 0.00002 0.00000 0.00079 0.00079 -1.15833 D28 0.98573 0.00001 0.00000 0.00082 0.00082 0.98655 D29 -1.03441 0.00000 0.00000 0.00066 0.00066 -1.03376 D30 3.10391 0.00001 0.00000 0.00063 0.00063 3.10454 D31 1.41211 0.00000 0.00000 0.00051 0.00051 1.41262 D32 1.59237 0.00001 0.00000 -0.00018 -0.00018 1.59219 D33 -1.19480 0.00001 0.00000 -0.00029 -0.00029 -1.19509 D34 -2.87089 0.00000 0.00000 -0.00029 -0.00029 -2.87118 D35 0.62512 0.00000 0.00000 -0.00040 -0.00040 0.62472 D36 -0.31501 -0.00001 0.00000 -0.00048 -0.00048 -0.31550 D37 -3.10219 -0.00001 0.00000 -0.00059 -0.00059 -3.10278 D38 1.19478 -0.00001 0.00000 0.00022 0.00022 1.19500 D39 -0.62518 0.00000 0.00000 0.00039 0.00039 -0.62479 D40 3.10223 0.00001 0.00000 0.00049 0.00049 3.10271 D41 -1.59238 0.00000 0.00000 0.00010 0.00010 -1.59228 D42 2.87084 0.00000 0.00000 0.00028 0.00028 2.87111 D43 0.31506 0.00001 0.00000 0.00037 0.00037 0.31543 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.666730D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8901 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5545 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8462 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1783 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8905 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8167 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4383 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5524 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4365 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5537 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8449 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8915 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0061 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1772 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5301 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1785 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8466 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5556 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8906 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.006 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4889 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8197 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0531 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7445 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2338 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4576 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4167 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.2205 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4762 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8387 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.476 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.2684 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9457 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.417 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8387 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8169 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.742 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4587 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4915 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0503 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2329 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4132 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8412 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9496 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 172.2245 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4789 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4127 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4782 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -59.2674 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.841 -DE/DX = 0.0 ! ! D31 D(6,8,10,11) 80.908 -DE/DX = 0.0 ! ! D32 D(6,9,12,13) 91.236 -DE/DX = 0.0 ! ! D33 D(6,9,12,14) -68.4572 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -164.49 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 35.8168 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) -18.049 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) -177.7421 -DE/DX = 0.0 ! ! D38 D(9,12,14,1) 68.4561 -DE/DX = 0.0 ! ! D39 D(9,12,14,15) -35.8202 -DE/DX = 0.0 ! ! D40 D(9,12,14,16) 177.7444 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -91.2368 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 18.0515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982419 -1.206399 0.235669 2 1 0 0.851151 -1.278790 1.299409 3 1 0 1.296035 -2.125856 -0.226958 4 6 0 1.406117 -0.000044 -0.307798 5 1 0 1.776231 -0.000045 -1.317992 6 6 0 0.982535 1.206329 0.235682 7 1 0 0.851229 1.278711 1.299413 8 1 0 1.296203 2.125762 -0.226960 9 6 0 -0.982457 1.206410 -0.235712 10 1 0 -0.851111 1.278783 -1.299441 11 1 0 -1.296069 2.125868 0.226910 12 6 0 -1.406149 0.000076 0.307774 13 1 0 -1.776313 0.000127 1.317950 14 6 0 -0.982541 -1.206326 -0.235656 15 1 0 -0.851258 -1.278762 -1.299390 16 1 0 -1.296251 -2.125741 0.226993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801455 0.000000 4 C 1.389304 2.127508 2.130194 0.000000 5 H 2.121153 3.056428 2.437215 1.075861 0.000000 6 C 2.412728 2.706399 3.378724 1.389291 2.121130 7 H 2.706387 2.557500 3.757491 2.127496 3.056412 8 H 3.378725 3.757505 4.251618 2.130180 2.437177 9 C 3.147155 3.448904 4.036781 2.676941 3.199566 10 H 3.448844 4.024040 4.165575 2.777378 2.922100 11 H 4.036779 4.165634 5.000216 3.479544 4.042926 12 C 2.676946 2.777453 3.479558 2.878848 3.573606 13 H 3.199631 2.922249 4.043002 3.573641 4.423659 14 C 2.020697 2.392509 2.457136 2.676939 3.199592 15 H 2.392491 3.106760 2.545298 2.777429 2.922184 16 H 2.457154 2.545337 2.631733 3.479566 4.042983 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076002 1.801475 0.000000 9 C 2.020743 2.392538 2.457147 0.000000 10 H 2.392510 3.106767 2.545299 1.074248 0.000000 11 H 2.457165 2.545354 2.631705 1.075999 1.801468 12 C 2.676949 2.777411 3.479538 1.389293 2.127510 13 H 3.199604 2.922173 4.042947 2.121130 3.056419 14 C 3.147155 3.448848 4.036775 2.412736 2.706414 15 H 3.448901 4.024041 4.165630 2.706419 2.557545 16 H 4.036785 4.165579 5.000217 3.378727 3.757517 11 12 13 14 15 11 H 0.000000 12 C 2.130176 0.000000 13 H 2.437166 1.075861 0.000000 14 C 3.378725 1.389304 2.121153 0.000000 15 H 3.757520 2.127512 3.056428 1.074250 0.000000 16 H 4.251609 2.130188 2.437204 1.076003 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977197 -1.206374 -0.256672 2 1 0 -0.823158 -1.278779 -1.317353 3 1 0 -1.300691 -2.125815 0.199135 4 6 0 -1.412405 0.000001 0.277577 5 1 0 -1.804090 0.000023 1.279605 6 6 0 -0.977227 1.206354 -0.256708 7 1 0 -0.823145 1.278721 -1.317380 8 1 0 -1.300708 2.125802 0.199095 9 6 0 0.977208 1.206370 0.256702 10 1 0 0.823091 1.278758 1.317370 11 1 0 1.300698 2.125813 -0.199099 12 6 0 1.412411 0.000016 -0.277566 13 1 0 1.804145 0.000044 -1.279575 14 6 0 0.977207 -1.206365 0.256668 15 1 0 0.823148 -1.278787 1.317345 16 1 0 1.300731 -2.125796 -0.199141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895558 4.0335161 2.4711697 ********************************************************************** 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 -1.10048 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87995 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48823 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95817 2.00060 2.28257 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372932 0.397060 0.387630 0.438469 -0.042398 -0.112719 2 H 0.397060 0.474376 -0.024086 -0.049696 0.002274 0.000558 3 H 0.387630 -0.024086 0.471786 -0.044486 -0.002380 0.003382 4 C 0.438469 -0.049696 -0.044486 5.303587 0.407693 0.438495 5 H -0.042398 0.002274 -0.002380 0.407693 0.468778 -0.042401 6 C -0.112719 0.000558 0.003382 0.438495 -0.042401 5.372939 7 H 0.000558 0.001850 -0.000042 -0.049698 0.002274 0.397063 8 H 0.003382 -0.000042 -0.000062 -0.044488 -0.002380 0.387631 9 C -0.018447 0.000460 0.000187 -0.055775 0.000219 0.093317 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020979 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010547 12 C -0.055776 -0.006375 0.001084 -0.052706 0.000010 -0.055773 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093360 -0.020979 -0.010550 -0.055777 0.000219 -0.018447 15 H -0.020981 0.000957 -0.000563 -0.006376 0.000397 0.000460 16 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018447 0.000460 0.000187 -0.055776 2 H 0.001850 -0.000042 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049698 -0.044488 -0.055775 -0.006377 0.001084 -0.052706 5 H 0.002274 -0.002380 0.000219 0.000397 -0.000016 0.000010 6 C 0.397063 0.387631 0.093317 -0.020979 -0.010547 -0.055773 7 H 0.474367 -0.024084 -0.020976 0.000957 -0.000563 -0.006376 8 H -0.024084 0.471781 -0.010548 -0.000563 -0.000291 0.001084 9 C -0.020976 -0.010548 5.372937 0.397063 0.387631 0.438495 10 H 0.000957 -0.000563 0.397063 0.474369 -0.024085 -0.049696 11 H -0.000563 -0.000291 0.387631 -0.024085 0.471782 -0.044489 12 C -0.006376 0.001084 0.438495 -0.049696 -0.044489 5.303581 13 H 0.000397 -0.000016 -0.042401 0.002274 -0.002380 0.407694 14 C 0.000460 0.000187 -0.112716 0.000558 0.003382 0.438468 15 H -0.000005 -0.000011 0.000558 0.001850 -0.000042 -0.049696 16 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044487 13 14 15 16 1 C 0.000219 0.093360 -0.020981 -0.010549 2 H 0.000397 -0.020979 0.000957 -0.000563 3 H -0.000016 -0.010550 -0.000563 -0.000291 4 C 0.000010 -0.055777 -0.006376 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018447 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042401 -0.112716 0.000558 0.003382 10 H 0.002274 0.000558 0.001850 -0.000042 11 H -0.002380 0.003382 -0.000042 -0.000062 12 C 0.407694 0.438468 -0.049696 -0.044487 13 H 0.468775 -0.042397 0.002274 -0.002380 14 C -0.042397 5.372932 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024087 16 H -0.002380 0.387630 -0.024087 0.471788 Mulliken charges: 1 1 C -0.433387 2 H 0.223825 3 H 0.218418 4 C -0.225043 5 H 0.207326 6 C -0.433385 7 H 0.223827 8 H 0.218420 9 C -0.433386 10 H 0.223827 11 H 0.218419 12 C -0.225043 13 H 0.207327 14 C -0.433388 15 H 0.223826 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 4 C -0.017718 6 C 0.008862 9 C 0.008861 12 C -0.017716 14 C 0.008854 Electronic spatial extent (au): = 569.9654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6387 ZZ= -36.8761 XY= -0.0001 XZ= -2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= -0.0001 XZ= -2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0004 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6946 YYYY= -308.3094 ZZZZ= -86.4887 XXXY= -0.0003 XXXZ= -13.2313 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6494 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4661 YYZZ= -68.8257 XXYZ= -0.0001 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317451831753D+02 E-N=-1.001830346315D+03 KE= 2.312257107719D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|BN711|22-Oct-2013|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||frozen coor dinate method optimisation||0,1|C,0.9824191743,-1.2063988478,0.2356690 534|H,0.8511511811,-1.2787898326,1.2994093414|H,1.2960347928,-2.125856 1738,-0.2269584529|C,1.4061167117,-0.000044432,-0.3077978511|H,1.77623 07744,-0.0000449183,-1.3179921634|C,0.9825345254,1.20632924,0.23568158 08|H,0.8512288967,1.2787106218,1.2994126623|H,1.2962029112,2.125761767 ,-0.22696008|C,-0.982456653,1.2064102466,-0.235712268|H,-0.8511107415, 1.2787826393,-1.2994411696|H,-1.2960687773,2.1258682738,0.2269096672|C ,-1.4061492171,0.0000760482,0.307774018|H,-1.7763127363,0.0001268335,1 .3179499919|C,-0.9825408146,-1.2063255411,-0.235655561|H,-0.8512577431 ,-1.2787621701,-1.2993903831|H,-1.2962514446,-2.1257410644,0.226992543 9||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.417e-009| RMSF=2.161e-005|Dipole=-0.0000061,0.0000266,0.000003|Quadrupole=-4.086 6557,2.4723352,1.6143205,0.0002572,-1.384067,0.0000391|PG=C01 [X(C6H10 )]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:27:44 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.chk" ------------------------------------- frozen coordinate method optimisation ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9824191743,-1.2063988478,0.2356690534 H,0,0.8511511811,-1.2787898326,1.2994093414 H,0,1.2960347928,-2.1258561738,-0.2269584529 C,0,1.4061167117,-0.000044432,-0.3077978511 H,0,1.7762307744,-0.0000449183,-1.3179921634 C,0,0.9825345254,1.20632924,0.2356815808 H,0,0.8512288967,1.2787106218,1.2994126623 H,0,1.2962029112,2.125761767,-0.22696008 C,0,-0.982456653,1.2064102466,-0.235712268 H,0,-0.8511107415,1.2787826393,-1.2994411696 H,0,-1.2960687773,2.1258682738,0.2269096672 C,0,-1.4061492171,0.0000760482,0.307774018 H,0,-1.7763127363,0.0001268335,1.3179499919 C,0,-0.9825408146,-1.2063255411,-0.235655561 H,0,-0.8512577431,-1.2787621701,-1.2993903831 H,0,-1.2962514446,-2.1257410644,0.2269925439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8901 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4389 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0066 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5545 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8462 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1783 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5295 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8905 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0064 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8446 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8167 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4383 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5524 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4365 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5537 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8449 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8162 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8915 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0061 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1772 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5301 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1785 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4378 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5556 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8906 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.006 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8143 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4889 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8197 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0531 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7445 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2338 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4576 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.4167 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -172.2205 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.4762 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8387 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.476 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 59.2684 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9457 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 66.417 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.8387 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 35.8169 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.742 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4587 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -164.4915 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.0503 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2329 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.4132 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.8412 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.9496 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 172.2245 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 56.4789 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -66.4127 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 56.4782 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -59.2674 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.841 calculate D2E/DX2 analytically ! ! D31 D(6,8,10,11) 80.908 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,13) 91.236 calculate D2E/DX2 analytically ! ! D33 D(6,9,12,14) -68.4572 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -164.49 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 35.8168 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,13) -18.049 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,14) -177.7421 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,1) 68.4561 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,15) -35.8202 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,16) 177.7444 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -91.2368 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 164.4868 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 18.0515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982419 -1.206399 0.235669 2 1 0 0.851151 -1.278790 1.299409 3 1 0 1.296035 -2.125856 -0.226958 4 6 0 1.406117 -0.000044 -0.307798 5 1 0 1.776231 -0.000045 -1.317992 6 6 0 0.982535 1.206329 0.235682 7 1 0 0.851229 1.278711 1.299413 8 1 0 1.296203 2.125762 -0.226960 9 6 0 -0.982457 1.206410 -0.235712 10 1 0 -0.851111 1.278783 -1.299441 11 1 0 -1.296069 2.125868 0.226910 12 6 0 -1.406149 0.000076 0.307774 13 1 0 -1.776313 0.000127 1.317950 14 6 0 -0.982541 -1.206326 -0.235656 15 1 0 -0.851258 -1.278762 -1.299390 16 1 0 -1.296251 -2.125741 0.226993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.076002 1.801455 0.000000 4 C 1.389304 2.127508 2.130194 0.000000 5 H 2.121153 3.056428 2.437215 1.075861 0.000000 6 C 2.412728 2.706399 3.378724 1.389291 2.121130 7 H 2.706387 2.557500 3.757491 2.127496 3.056412 8 H 3.378725 3.757505 4.251618 2.130180 2.437177 9 C 3.147155 3.448904 4.036781 2.676941 3.199566 10 H 3.448844 4.024040 4.165575 2.777378 2.922100 11 H 4.036779 4.165634 5.000216 3.479544 4.042926 12 C 2.676946 2.777453 3.479558 2.878848 3.573606 13 H 3.199631 2.922249 4.043002 3.573641 4.423659 14 C 2.020697 2.392509 2.457136 2.676939 3.199592 15 H 2.392491 3.106760 2.545298 2.777429 2.922184 16 H 2.457154 2.545337 2.631733 3.479566 4.042983 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076002 1.801475 0.000000 9 C 2.020743 2.392538 2.457147 0.000000 10 H 2.392510 3.106767 2.545299 1.074248 0.000000 11 H 2.457165 2.545354 2.631705 1.075999 1.801468 12 C 2.676949 2.777411 3.479538 1.389293 2.127510 13 H 3.199604 2.922173 4.042947 2.121130 3.056419 14 C 3.147155 3.448848 4.036775 2.412736 2.706414 15 H 3.448901 4.024041 4.165630 2.706419 2.557545 16 H 4.036785 4.165579 5.000217 3.378727 3.757517 11 12 13 14 15 11 H 0.000000 12 C 2.130176 0.000000 13 H 2.437166 1.075861 0.000000 14 C 3.378725 1.389304 2.121153 0.000000 15 H 3.757520 2.127512 3.056428 1.074250 0.000000 16 H 4.251609 2.130188 2.437204 1.076003 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977197 -1.206374 -0.256672 2 1 0 -0.823158 -1.278779 -1.317353 3 1 0 -1.300691 -2.125815 0.199135 4 6 0 -1.412405 0.000001 0.277577 5 1 0 -1.804090 0.000023 1.279605 6 6 0 -0.977227 1.206354 -0.256708 7 1 0 -0.823145 1.278721 -1.317380 8 1 0 -1.300708 2.125802 0.199095 9 6 0 0.977208 1.206370 0.256702 10 1 0 0.823091 1.278758 1.317370 11 1 0 1.300698 2.125813 -0.199099 12 6 0 1.412411 0.000016 -0.277566 13 1 0 1.804145 0.000044 -1.279575 14 6 0 0.977207 -1.206365 0.256668 15 1 0 0.823148 -1.278787 1.317345 16 1 0 1.300731 -2.125796 -0.199141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895558 4.0335161 2.4711697 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 231.7451831753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\bn711frozenmethod_deri.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) = -231.619322320 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.02D-11 9.20D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.46D-12 3.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.83D-14 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 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 -1.10048 -1.03221 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87995 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48823 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95817 2.00060 2.28257 2.30775 Alpha virt. eigenvalues -- 2.75349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372932 0.397060 0.387630 0.438469 -0.042398 -0.112719 2 H 0.397060 0.474376 -0.024086 -0.049696 0.002274 0.000558 3 H 0.387630 -0.024086 0.471786 -0.044486 -0.002380 0.003382 4 C 0.438469 -0.049696 -0.044486 5.303587 0.407693 0.438495 5 H -0.042398 0.002274 -0.002380 0.407693 0.468778 -0.042401 6 C -0.112719 0.000558 0.003382 0.438495 -0.042401 5.372939 7 H 0.000558 0.001850 -0.000042 -0.049698 0.002274 0.397063 8 H 0.003382 -0.000042 -0.000062 -0.044488 -0.002380 0.387631 9 C -0.018447 0.000460 0.000187 -0.055775 0.000219 0.093317 10 H 0.000460 -0.000005 -0.000011 -0.006377 0.000397 -0.020979 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010547 12 C -0.055776 -0.006375 0.001084 -0.052706 0.000010 -0.055773 13 H 0.000219 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C 0.093360 -0.020979 -0.010550 -0.055777 0.000219 -0.018447 15 H -0.020981 0.000957 -0.000563 -0.006376 0.000397 0.000460 16 H -0.010549 -0.000563 -0.000291 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018447 0.000460 0.000187 -0.055776 2 H 0.001850 -0.000042 0.000460 -0.000005 -0.000011 -0.006375 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049698 -0.044488 -0.055775 -0.006377 0.001084 -0.052706 5 H 0.002274 -0.002380 0.000219 0.000397 -0.000016 0.000010 6 C 0.397063 0.387631 0.093317 -0.020979 -0.010547 -0.055773 7 H 0.474367 -0.024084 -0.020976 0.000957 -0.000563 -0.006376 8 H -0.024084 0.471781 -0.010548 -0.000563 -0.000291 0.001084 9 C -0.020976 -0.010548 5.372937 0.397063 0.387631 0.438495 10 H 0.000957 -0.000563 0.397063 0.474369 -0.024085 -0.049696 11 H -0.000563 -0.000291 0.387631 -0.024085 0.471782 -0.044489 12 C -0.006376 0.001084 0.438495 -0.049696 -0.044489 5.303581 13 H 0.000397 -0.000016 -0.042401 0.002274 -0.002380 0.407694 14 C 0.000460 0.000187 -0.112716 0.000558 0.003382 0.438468 15 H -0.000005 -0.000011 0.000558 0.001850 -0.000042 -0.049696 16 H -0.000011 0.000000 0.003382 -0.000042 -0.000062 -0.044487 13 14 15 16 1 C 0.000219 0.093360 -0.020981 -0.010549 2 H 0.000397 -0.020979 0.000957 -0.000563 3 H -0.000016 -0.010550 -0.000563 -0.000291 4 C 0.000010 -0.055777 -0.006376 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018447 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042401 -0.112716 0.000558 0.003382 10 H 0.002274 0.000558 0.001850 -0.000042 11 H -0.002380 0.003382 -0.000042 -0.000062 12 C 0.407694 0.438468 -0.049696 -0.044487 13 H 0.468775 -0.042397 0.002274 -0.002380 14 C -0.042397 5.372932 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024087 16 H -0.002380 0.387630 -0.024087 0.471788 Mulliken charges: 1 1 C -0.433387 2 H 0.223825 3 H 0.218418 4 C -0.225043 5 H 0.207326 6 C -0.433385 7 H 0.223827 8 H 0.218420 9 C -0.433386 10 H 0.223827 11 H 0.218419 12 C -0.225043 13 H 0.207327 14 C -0.433388 15 H 0.223826 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 4 C -0.017718 6 C 0.008862 9 C 0.008861 12 C -0.017716 14 C 0.008854 APT charges: 1 1 C 0.084242 2 H -0.009715 3 H 0.017989 4 C -0.212429 5 H 0.027391 6 C 0.084234 7 H -0.009709 8 H 0.018000 9 C 0.084229 10 H -0.009709 11 H 0.017999 12 C -0.212421 13 H 0.027390 14 C 0.084238 15 H -0.009716 16 H 0.017987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092515 4 C -0.185038 6 C 0.092525 9 C 0.092519 12 C -0.185031 14 C 0.092510 Electronic spatial extent (au): = 569.9654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6387 ZZ= -36.8761 XY= -0.0001 XZ= -2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3254 ZZ= 2.0880 XY= -0.0001 XZ= -2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0004 XZZ= -0.0001 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6946 YYYY= -308.3094 ZZZZ= -86.4887 XXXY= -0.0003 XXXZ= -13.2313 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -2.6494 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4661 YYZZ= -68.8257 XXYZ= -0.0001 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317451831753D+02 E-N=-1.001830346305D+03 KE= 2.312257107676D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.879 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 --- -817.8848 -0.0007 -0.0004 0.0005 2.2943 5.7485 Low frequencies --- 8.3776 209.6370 395.8913 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0402700 2.5534540 0.4529683 Diagonal vibrational hyperpolarizability: 0.0019252 -0.0061607 -0.0005048 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 -- -817.8848 209.6370 395.8913 Red. masses -- 9.8847 2.2192 6.7693 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8319 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9658 Depolar (P) -- 0.2654 0.5882 0.3829 Depolar (U) -- 0.4194 0.7407 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1670 421.9332 496.9412 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3644 0.0000 Raman Activ -- 17.2344 0.0000 3.8874 Depolar (P) -- 0.7500 0.7493 0.5427 Depolar (U) -- 0.8571 0.8567 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 527.9384 574.7066 876.1734 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5203 Raman Activ -- 0.0000 36.1810 0.0014 Depolar (P) -- 0.7494 0.7495 0.7234 Depolar (U) -- 0.8568 0.8568 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.6013 905.2755 909.6249 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6301 0.5706 0.5580 IR Inten -- 0.0248 30.1271 0.0000 Raman Activ -- 9.7552 0.0000 0.7361 Depolar (P) -- 0.7226 0.4657 0.7500 Depolar (U) -- 0.8390 0.6355 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.30 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.30 -0.02 0.15 0.42 0.02 0.17 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.0870 1087.1268 1097.1574 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5096 0.0000 38.4033 Raman Activ -- 0.0000 36.3269 0.0000 Depolar (P) -- 0.2467 0.1277 0.1469 Depolar (U) -- 0.3958 0.2265 0.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3669 1135.2389 1137.1427 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3491 2.7744 Raman Activ -- 3.5508 0.0000 0.0000 Depolar (P) -- 0.7500 0.4525 0.7078 Depolar (U) -- 0.8571 0.6231 0.8289 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8669 1221.8339 1247.2835 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9717 12.5500 7.7201 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0315 1367.9161 1391.3915 Red. masses -- 1.3422 1.4600 1.8718 Frc consts -- 1.2695 1.6096 2.1351 IR Inten -- 6.2121 2.9461 0.0000 Raman Activ -- 0.0000 0.0000 23.8403 Depolar (P) -- 0.7329 0.6365 0.2107 Depolar (U) -- 0.8459 0.7779 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9884 1414.2463 1575.2786 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0000 1.1725 4.9032 Raman Activ -- 26.1237 0.0002 0.0000 Depolar (P) -- 0.7500 0.7491 0.1649 Depolar (U) -- 0.8571 0.8565 0.2832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9848 1677.7012 1679.4331 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1990 11.4840 Raman Activ -- 18.3035 0.0000 0.0000 Depolar (P) -- 0.7500 0.6035 0.7458 Depolar (U) -- 0.8571 0.7528 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7061 1731.9501 3299.1124 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4458 6.8005 IR Inten -- 0.0000 0.0000 18.9838 Raman Activ -- 18.7670 3.3475 0.0166 Depolar (P) -- 0.7471 0.7500 0.7488 Depolar (U) -- 0.8552 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.16 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 34 35 36 A A A Frequencies -- 3299.6140 3303.9044 3305.9832 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8394 6.8071 IR Inten -- 0.0063 0.0007 42.1610 Raman Activ -- 48.6356 148.6233 0.0021 Depolar (P) -- 0.7500 0.2702 0.4033 Depolar (U) -- 0.8571 0.4255 0.5747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.05 0.02 0.33 3 1 -0.11 -0.31 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.33 -0.04 -0.01 0.23 0.06 0.02 -0.33 8 1 0.11 -0.33 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.05 0.01 0.33 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.05 0.02 -0.33 16 1 -0.11 0.31 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7673 3319.3606 3372.3984 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6153 0.0000 6.2183 Raman Activ -- 0.0000 320.5808 0.0013 Depolar (P) -- 0.6734 0.1410 0.6065 Depolar (U) -- 0.8048 0.2471 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0190 3378.3997 3382.9132 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4991 IR Inten -- 0.0001 0.0007 43.3178 Raman Activ -- 124.7299 93.3574 0.0014 Depolar (P) -- 0.6440 0.7500 0.7496 Depolar (U) -- 0.7834 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 8 1 0.10 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 11 1 -0.10 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22786 447.43622 730.31861 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) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58956 4.03352 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.7 (Joules/Mol) 95.76858 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.60 603.09 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.23 1302.49 1308.75 1466.24 1564.13 1578.56 1593.25 1633.35 1636.09 1675.98 1757.94 1794.56 1822.97 1968.12 2001.90 2031.53 2034.78 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.68 4747.40 4753.58 4756.57 4772.08 4775.81 4852.12 4860.21 4860.76 4867.25 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818758D-57 -57.086844 -131.447317 Total V=0 0.129397D+14 13.111925 30.191324 Vib (Bot) 0.218307D-69 -69.660932 -160.400224 Vib (Bot) 1 0.947567D+00 -0.023390 -0.053858 Vib (Bot) 2 0.451565D+00 -0.345279 -0.795035 Vib (Bot) 3 0.419167D+00 -0.377612 -0.869485 Vib (Bot) 4 0.415539D+00 -0.381388 -0.878179 Vib (Bot) 5 0.331626D+00 -0.479351 -1.103746 Vib (Bot) 6 0.303512D+00 -0.517823 -1.192333 Vib (Bot) 7 0.266552D+00 -0.574218 -1.322186 Vib (V=0) 0.345015D+01 0.537838 1.238417 Vib (V=0) 1 0.157139D+01 0.196285 0.451963 Vib (V=0) 2 0.117373D+01 0.069568 0.160186 Vib (V=0) 3 0.115246D+01 0.061625 0.141897 Vib (V=0) 4 0.115013D+01 0.060748 0.139877 Vib (V=0) 5 0.109998D+01 0.041385 0.095292 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039148 0.000048664 -0.000008744 2 1 -0.000007061 0.000025939 -0.000007057 3 1 0.000018830 0.000015308 0.000003938 4 6 0.000020732 0.000003092 -0.000017388 5 1 -0.000003342 -0.000001512 -0.000000449 6 6 -0.000025748 -0.000053583 -0.000014197 7 1 -0.000008535 -0.000023166 -0.000004958 8 1 0.000018839 -0.000014714 0.000007085 9 6 0.000026793 -0.000056414 0.000012267 10 1 0.000006674 -0.000024972 0.000006407 11 1 -0.000018718 -0.000012539 -0.000005400 12 6 -0.000021317 0.000005887 0.000015914 13 1 0.000004533 -0.000001665 0.000000895 14 6 0.000038846 0.000047899 0.000009122 15 1 0.000006439 0.000026518 0.000006770 16 1 -0.000017817 0.000015258 -0.000004206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056414 RMS 0.000021607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075924 RMS 0.000020809 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 --- -0.07437 0.00528 0.01053 0.01453 0.01657 Eigenvalues --- 0.02055 0.02895 0.03077 0.04499 0.04659 Eigenvalues --- 0.04984 0.05165 0.05778 0.06237 0.06400 Eigenvalues --- 0.06587 0.06695 0.06813 0.07149 0.08288 Eigenvalues --- 0.08356 0.08680 0.10402 0.12677 0.13935 Eigenvalues --- 0.16199 0.17226 0.18070 0.36635 0.37175 Eigenvalues --- 0.38834 0.38926 0.39079 0.39191 0.39255 Eigenvalues --- 0.39634 0.39698 0.39800 0.39821 0.47142 Eigenvalues --- 0.51456 0.54382 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R14 1 0.55200 -0.55119 0.14744 -0.14740 -0.14737 R6 D37 D4 D40 D17 1 0.14711 -0.11347 -0.11280 -0.11260 -0.11192 Angle between quadratic step and forces= 66.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038067 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R4 3.81856 -0.00002 0.00000 -0.00050 -0.00050 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R11 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R12 2.62538 -0.00008 0.00000 -0.00005 -0.00005 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A3 1.68318 -0.00001 0.00000 -0.00002 -0.00002 1.68316 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 1.75501 0.00002 0.00000 0.00028 0.00028 1.75528 A6 1.77755 0.00001 0.00000 0.00007 0.00007 1.77762 A7 2.06260 0.00002 0.00000 0.00023 0.00023 2.06283 A8 2.10364 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A9 2.06258 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A11 2.07705 -0.00002 0.00000 0.00002 0.00002 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98648 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68317 -0.00002 0.00000 -0.00001 -0.00001 1.68316 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 1.68313 -0.00001 0.00000 0.00003 0.00003 1.68316 A17 1.75499 0.00002 0.00000 0.00029 0.00029 1.75528 A18 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A19 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 A20 2.07505 0.00001 0.00000 -0.00030 -0.00030 2.07474 A21 2.07705 -0.00002 0.00000 0.00003 0.00003 2.07707 A22 2.06258 0.00002 0.00000 0.00025 0.00025 2.06283 A23 2.10365 -0.00004 0.00000 -0.00050 -0.00050 2.10314 A24 2.06260 0.00002 0.00000 0.00023 0.00023 2.06283 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75503 0.00001 0.00000 0.00026 0.00026 1.75528 A28 2.07503 0.00001 0.00000 -0.00029 -0.00029 2.07474 A29 2.07705 -0.00003 0.00000 0.00003 0.00003 2.07707 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 2.87087 0.00000 0.00000 0.00016 0.00016 2.87103 D2 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D3 0.31509 0.00001 0.00000 0.00048 0.00048 0.31556 D4 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D5 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D6 1.19481 -0.00001 0.00000 0.00006 0.00006 1.19487 D7 1.15919 -0.00002 0.00000 -0.00080 -0.00080 1.15839 D8 -3.00582 -0.00002 0.00000 -0.00108 -0.00108 -3.00690 D9 -0.98570 -0.00001 0.00000 -0.00095 -0.00095 -0.98664 D10 -3.10387 -0.00001 0.00000 -0.00066 -0.00066 -3.10453 D11 -0.98569 -0.00001 0.00000 -0.00095 -0.00095 -0.98664 D12 1.03443 0.00001 0.00000 -0.00081 -0.00081 1.03362 D13 -0.95898 -0.00003 0.00000 -0.00052 -0.00052 -0.95950 D14 1.15920 -0.00002 0.00000 -0.00080 -0.00080 1.15839 D15 -3.10387 -0.00001 0.00000 -0.00066 -0.00066 -3.10453 D16 0.62512 0.00000 0.00000 -0.00009 -0.00009 0.62503 D17 -3.10218 -0.00001 0.00000 -0.00050 -0.00050 -3.10268 D18 -1.19483 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D19 -2.87092 0.00000 0.00000 -0.00012 -0.00012 -2.87103 D20 -0.31504 -0.00001 0.00000 -0.00053 -0.00053 -0.31556 D21 1.59231 0.00001 0.00000 -0.00007 -0.00007 1.59224 D22 -1.15913 0.00002 0.00000 0.00074 0.00074 -1.15839 D23 3.10391 0.00001 0.00000 0.00062 0.00062 3.10453 D24 0.95905 0.00003 0.00000 0.00045 0.00045 0.95950 D25 3.00588 0.00002 0.00000 0.00101 0.00101 3.00690 D26 0.98574 0.00001 0.00000 0.00090 0.00090 0.98664 D27 -1.15912 0.00002 0.00000 0.00073 0.00073 -1.15839 D28 0.98573 0.00001 0.00000 0.00091 0.00091 0.98664 D29 -1.03441 0.00000 0.00000 0.00079 0.00079 -1.03362 D30 3.10391 0.00001 0.00000 0.00062 0.00062 3.10453 D31 1.41211 0.00000 0.00000 0.00060 0.00060 1.41271 D32 1.59237 0.00001 0.00000 -0.00012 -0.00012 1.59224 D33 -1.19480 0.00001 0.00000 -0.00007 -0.00007 -1.19487 D34 -2.87089 0.00000 0.00000 -0.00014 -0.00014 -2.87103 D35 0.62512 0.00000 0.00000 -0.00009 -0.00009 0.62503 D36 -0.31501 -0.00001 0.00000 -0.00055 -0.00055 -0.31556 D37 -3.10219 -0.00001 0.00000 -0.00050 -0.00050 -3.10268 D38 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D39 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D40 3.10223 0.00001 0.00000 0.00046 0.00046 3.10268 D41 -1.59238 0.00000 0.00000 0.00014 0.00014 -1.59224 D42 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D43 0.31506 0.00001 0.00000 0.00051 0.00051 0.31556 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.578464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8901 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4389 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0066 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5545 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8462 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1783 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5295 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1774 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8905 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0064 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8167 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4383 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5524 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4365 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5537 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8449 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8915 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0061 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1772 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5301 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1785 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8466 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5556 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8906 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.006 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4889 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8197 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0531 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7445 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2338 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4576 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4167 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -172.2205 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4762 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8387 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.476 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 59.2684 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9457 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.417 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8387 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8169 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.742 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4587 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4915 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0503 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2329 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4132 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8412 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9496 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 172.2245 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.4789 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4127 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.4782 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -59.2674 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.841 -DE/DX = 0.0 ! ! D31 D(6,8,10,11) 80.908 -DE/DX = 0.0 ! ! D32 D(6,9,12,13) 91.236 -DE/DX = 0.0 ! ! D33 D(6,9,12,14) -68.4572 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -164.49 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 35.8168 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) -18.049 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) -177.7421 -DE/DX = 0.0 ! ! D38 D(9,12,14,1) 68.4561 -DE/DX = 0.0 ! ! D39 D(9,12,14,15) -35.8202 -DE/DX = 0.0 ! ! D40 D(9,12,14,16) 177.7444 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -91.2368 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 18.0515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|BN711|22-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||fro zen coordinate method optimisation||0,1|C,0.9824191743,-1.2063988478,0 .2356690534|H,0.8511511811,-1.2787898326,1.2994093414|H,1.2960347928,- 2.1258561738,-0.2269584529|C,1.4061167117,-0.000044432,-0.3077978511|H ,1.7762307744,-0.0000449183,-1.3179921634|C,0.9825345254,1.20632924,0. 2356815808|H,0.8512288967,1.2787106218,1.2994126623|H,1.2962029112,2.1 25761767,-0.22696008|C,-0.982456653,1.2064102466,-0.235712268|H,-0.851 1107415,1.2787826393,-1.2994411696|H,-1.2960687773,2.1258682738,0.2269 096672|C,-1.4061492171,0.0000760482,0.307774018|H,-1.7763127363,0.0001 268335,1.3179499919|C,-0.9825408146,-1.2063255411,-0.235655561|H,-0.85 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:27:49 2013.