Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7400. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\activation en ergies\2nd\chairTS_OPTFREQ_6-31.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------- chairTS_OPTFREQ_6-31 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.80362 0.00013 1.27991 C 0.97732 -1.20613 -0.25675 H 1.30116 -2.12557 0.19878 H 0.82331 -1.27816 -1.31745 C 0.97708 1.20632 -0.2568 H 0.82305 1.27821 -1.31752 H 1.30036 2.12604 0.1986 C 1.41228 0.00009 0.27775 H -1.80409 -0.00016 -1.27982 C -0.97724 1.20611 0.25681 H -1.30088 2.12571 -0.19854 H -0.82284 1.27793 1.31748 C -0.97709 -1.20627 0.25677 H -0.82252 -1.27813 1.31739 H -1.3007 -2.12581 -0.19871 C -1.41243 -0.00015 -0.2778 Add virtual bond connecting atoms C10 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C2 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(5,10) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,16) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3892 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 113.8206 calculate D2E/DX2 analytically ! ! A2 A(3,2,8) 119.0014 calculate D2E/DX2 analytically ! ! A3 A(3,2,13) 100.5706 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 118.8827 calculate D2E/DX2 analytically ! ! A5 A(4,2,13) 96.4457 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 101.836 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 118.8773 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 96.4484 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.0232 calculate D2E/DX2 analytically ! ! A11 A(7,5,10) 100.5504 calculate D2E/DX2 analytically ! ! A12 A(8,5,10) 101.8342 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 118.1849 calculate D2E/DX2 analytically ! ! A14 A(1,8,5) 118.1855 calculate D2E/DX2 analytically ! ! A15 A(2,8,5) 120.5143 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 100.5594 calculate D2E/DX2 analytically ! ! A17 A(5,10,12) 96.4278 calculate D2E/DX2 analytically ! ! A18 A(5,10,16) 101.8434 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 113.8237 calculate D2E/DX2 analytically ! ! A20 A(11,10,16) 119.011 calculate D2E/DX2 analytically ! ! A21 A(12,10,16) 118.8815 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 96.4155 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 100.5659 calculate D2E/DX2 analytically ! ! A24 A(2,13,16) 101.8428 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 113.8328 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 118.8866 calculate D2E/DX2 analytically ! ! A27 A(15,13,16) 119.0006 calculate D2E/DX2 analytically ! ! A28 A(9,16,10) 118.1922 calculate D2E/DX2 analytically ! ! A29 A(9,16,13) 118.1939 calculate D2E/DX2 analytically ! ! A30 A(10,16,13) 120.5013 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,1) -18.0879 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,5) -177.7792 calculate D2E/DX2 analytically ! ! D3 D(4,2,8,1) -164.5139 calculate D2E/DX2 analytically ! ! D4 D(4,2,8,5) 35.7948 calculate D2E/DX2 analytically ! ! D5 D(13,2,8,1) 91.2097 calculate D2E/DX2 analytically ! ! D6 D(13,2,8,5) -68.4815 calculate D2E/DX2 analytically ! ! D7 D(3,2,13,14) 56.5149 calculate D2E/DX2 analytically ! ! D8 D(3,2,13,15) -59.2451 calculate D2E/DX2 analytically ! ! D9 D(3,2,13,16) 177.8655 calculate D2E/DX2 analytically ! ! D10 D(4,2,13,14) 172.2711 calculate D2E/DX2 analytically ! ! D11 D(4,2,13,15) 56.5112 calculate D2E/DX2 analytically ! ! D12 D(4,2,13,16) -66.3783 calculate D2E/DX2 analytically ! ! D13 D(8,2,13,14) -66.3747 calculate D2E/DX2 analytically ! ! D14 D(8,2,13,15) 177.8653 calculate D2E/DX2 analytically ! ! D15 D(8,2,13,16) 54.9758 calculate D2E/DX2 analytically ! ! D16 D(6,5,8,1) 164.5164 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,2) -35.7925 calculate D2E/DX2 analytically ! ! D18 D(7,5,8,1) 18.0738 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,2) 177.7649 calculate D2E/DX2 analytically ! ! D20 D(10,5,8,1) -91.2071 calculate D2E/DX2 analytically ! ! D21 D(10,5,8,2) 68.484 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,11) -56.528 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,12) -172.2804 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,16) 66.3705 calculate D2E/DX2 analytically ! ! D25 D(7,5,10,11) 59.2181 calculate D2E/DX2 analytically ! ! D26 D(7,5,10,12) -56.5343 calculate D2E/DX2 analytically ! ! D27 D(7,5,10,16) -177.8834 calculate D2E/DX2 analytically ! ! D28 D(8,5,10,11) -177.8768 calculate D2E/DX2 analytically ! ! D29 D(8,5,10,12) 66.3709 calculate D2E/DX2 analytically ! ! D30 D(8,5,10,16) -54.9782 calculate D2E/DX2 analytically ! ! D31 D(5,10,16,9) -91.2223 calculate D2E/DX2 analytically ! ! D32 D(5,10,16,13) 68.4796 calculate D2E/DX2 analytically ! ! D33 D(11,10,16,9) 18.0706 calculate D2E/DX2 analytically ! ! D34 D(11,10,16,13) 177.7725 calculate D2E/DX2 analytically ! ! D35 D(12,10,16,9) 164.5186 calculate D2E/DX2 analytically ! ! D36 D(12,10,16,13) -35.7795 calculate D2E/DX2 analytically ! ! D37 D(2,13,16,9) 91.2258 calculate D2E/DX2 analytically ! ! D38 D(2,13,16,10) -68.4758 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,9) -164.5283 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,10) 35.7701 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,9) -18.0703 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,10) -177.7718 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.803624 0.000126 1.279907 2 6 0 0.977318 -1.206132 -0.256753 3 1 0 1.301161 -2.125571 0.198778 4 1 0 0.823314 -1.278164 -1.317450 5 6 0 0.977078 1.206323 -0.256796 6 1 0 0.823050 1.278214 -1.317525 7 1 0 1.300361 2.126038 0.198599 8 6 0 1.412284 0.000095 0.277753 9 1 0 -1.804090 -0.000159 -1.279819 10 6 0 -0.977238 1.206106 0.256809 11 1 0 -1.300885 2.125713 -0.198537 12 1 0 -0.822842 1.277931 1.317480 13 6 0 -0.977094 -1.206274 0.256769 14 1 0 -0.822518 -1.278130 1.317387 15 1 0 -1.300698 -2.125807 -0.198713 16 6 0 -1.412428 -0.000150 -0.277800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.121123 0.000000 3 H 2.437190 1.075989 0.000000 4 H 3.056354 1.074237 1.801496 0.000000 5 C 2.121213 2.412455 3.378476 2.705791 0.000000 6 H 3.056417 2.705737 3.756797 2.556378 1.074262 7 H 2.437623 3.378618 4.251610 3.756936 1.075999 8 C 1.075853 1.389200 2.130033 2.127323 1.389293 9 H 4.423550 3.199573 4.043045 2.921979 3.199542 10 C 3.199111 3.146891 4.036650 3.448460 2.020678 11 H 4.042510 4.036680 5.000192 4.165400 2.457190 12 H 2.921048 3.448094 4.164939 4.023221 2.392318 13 C 3.199156 2.020750 2.457421 2.392656 3.146929 14 H 2.920952 2.392177 2.545478 3.106627 3.448058 15 H 4.042613 2.457342 2.632047 2.545879 4.036673 16 C 3.573436 2.676887 3.479671 2.777181 2.676893 6 7 8 9 10 6 H 0.000000 7 H 1.801461 0.000000 8 C 2.127369 2.130359 0.000000 9 H 2.921904 4.042778 3.573667 0.000000 10 C 2.392647 2.457055 2.676699 2.121317 0.000000 11 H 2.545876 2.631387 3.479424 2.437563 1.075994 12 H 3.106801 2.545422 2.776633 3.056521 1.074253 13 C 3.448420 4.036644 2.676732 2.121258 2.412380 14 H 4.023126 4.164933 2.776516 3.056496 2.705585 15 H 4.165262 5.000156 3.479476 2.437329 3.378427 16 C 2.777157 3.479492 2.878826 1.075844 1.389335 11 12 13 14 15 11 H 0.000000 12 H 1.801546 0.000000 13 C 3.378503 2.705582 0.000000 14 H 3.756728 2.556061 1.074229 0.000000 15 H 4.251519 3.756677 1.075976 1.801603 0.000000 16 C 2.130262 2.127445 1.389250 2.127404 2.130060 16 16 C 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 1 0 -1.803624 0.000126 -1.279907 2 6 0 -0.977318 -1.206132 0.256753 3 1 0 -1.301161 -2.125571 -0.198778 4 1 0 -0.823314 -1.278164 1.317450 5 6 0 -0.977078 1.206323 0.256796 6 1 0 -0.823050 1.278214 1.317525 7 1 0 -1.300361 2.126038 -0.198599 8 6 0 -1.412284 0.000095 -0.277753 9 1 0 1.804090 -0.000159 1.279819 10 6 0 0.977238 1.206106 -0.256809 11 1 0 1.300885 2.125713 0.198537 12 1 0 0.822842 1.277931 -1.317480 13 6 0 0.977094 -1.206274 -0.256769 14 1 0 0.822518 -1.278130 -1.317387 15 1 0 1.300698 -2.125807 0.198713 16 6 0 1.412428 -0.000150 0.277800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903282 4.0335761 2.4715806 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7551651344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554465617 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D+02 7.11D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D+01 7.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.85D-02 7.33D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 2.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.15D-08 8.01D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.84D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80945 -0.75411 -0.69865 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47458 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40538 -0.37429 -0.36274 -0.35922 -0.35147 Alpha occ. eigenvalues -- -0.33796 -0.25139 -0.19865 Alpha virt. eigenvalues -- 0.00320 0.05033 0.11104 0.11487 0.13348 Alpha virt. eigenvalues -- 0.14408 0.15286 0.15851 0.19325 0.19531 Alpha virt. eigenvalues -- 0.20366 0.20555 0.22949 0.31509 0.32008 Alpha virt. eigenvalues -- 0.36214 0.36531 0.50415 0.50718 0.51347 Alpha virt. eigenvalues -- 0.52540 0.57457 0.57522 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63416 0.65706 0.67284 0.73329 0.75325 Alpha virt. eigenvalues -- 0.80033 0.81750 0.82567 0.85340 0.87111 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91305 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96036 0.97169 0.99105 1.07678 1.17176 Alpha virt. eigenvalues -- 1.18932 1.22752 1.23575 1.38000 1.39785 Alpha virt. eigenvalues -- 1.41921 1.54306 1.56236 1.56317 1.73327 Alpha virt. eigenvalues -- 1.74429 1.74786 1.79709 1.81787 1.90157 Alpha virt. eigenvalues -- 1.99391 2.02587 2.04828 2.07405 2.08742 Alpha virt. eigenvalues -- 2.10243 2.24489 2.27059 2.27319 2.27753 Alpha virt. eigenvalues -- 2.30196 2.30990 2.33063 2.50900 2.54265 Alpha virt. eigenvalues -- 2.60291 2.60503 2.77895 2.81351 2.86805 Alpha virt. eigenvalues -- 2.89764 4.17404 4.27044 4.28238 4.41848 Alpha virt. eigenvalues -- 4.42266 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.617849 -0.054920 -0.007561 0.005999 -0.054919 0.005998 2 C -0.054920 5.088304 0.362208 0.377033 -0.046237 -0.009274 3 H -0.007561 0.362208 0.574619 -0.042443 0.005824 -0.000096 4 H 0.005999 0.377033 -0.042443 0.571780 -0.009275 0.005321 5 C -0.054919 -0.046237 0.005824 -0.009275 5.088303 0.377024 6 H 0.005998 -0.009274 -0.000096 0.005321 0.377024 0.571795 7 H -0.007555 0.005823 -0.000231 -0.000096 0.362206 -0.042450 8 C 0.379945 0.566753 -0.028273 -0.033453 0.566686 -0.033451 9 H 0.000027 -0.001122 -0.000045 0.001550 -0.001120 0.001550 10 C -0.001123 -0.023390 0.000595 -0.000203 0.137317 -0.020603 11 H -0.000045 0.000595 -0.000002 -0.000044 -0.008700 -0.002025 12 H 0.001553 -0.000204 -0.000044 0.000080 -0.020623 0.002258 13 C -0.001124 0.137245 -0.008693 -0.020604 -0.023390 -0.000204 14 H 0.001553 -0.020626 -0.002027 0.002258 -0.000204 0.000080 15 H -0.000045 -0.008691 -0.000772 -0.002025 0.000595 -0.000044 16 C -0.000374 -0.038308 0.001936 -0.006970 -0.038305 -0.006968 7 8 9 10 11 12 1 H -0.007555 0.379945 0.000027 -0.001123 -0.000045 0.001553 2 C 0.005823 0.566753 -0.001122 -0.023390 0.000595 -0.000204 3 H -0.000231 -0.028273 -0.000045 0.000595 -0.000002 -0.000044 4 H -0.000096 -0.033453 0.001550 -0.000203 -0.000044 0.000080 5 C 0.362206 0.566686 -0.001120 0.137317 -0.008700 -0.020623 6 H -0.042450 -0.033451 0.001550 -0.020603 -0.002025 0.002258 7 H 0.574606 -0.028259 -0.000045 -0.008707 -0.000774 -0.002027 8 C -0.028259 4.786228 -0.000374 -0.038327 0.001937 -0.006978 9 H -0.000045 -0.000374 0.617802 -0.054904 -0.007552 0.005995 10 C -0.008707 -0.038327 -0.054904 5.088313 0.362201 0.377038 11 H -0.000774 0.001937 -0.007552 0.362201 0.574607 -0.042438 12 H -0.002027 -0.006978 0.005995 0.377038 -0.042438 0.571782 13 C 0.000595 -0.038328 -0.054901 -0.046232 0.005823 -0.009274 14 H -0.000044 -0.006981 0.005996 -0.009275 -0.000096 0.005321 15 H -0.000002 0.001936 -0.007556 0.005825 -0.000231 -0.000096 16 C 0.001936 -0.052452 0.379939 0.566659 -0.028266 -0.033449 13 14 15 16 1 H -0.001124 0.001553 -0.000045 -0.000374 2 C 0.137245 -0.020626 -0.008691 -0.038308 3 H -0.008693 -0.002027 -0.000772 0.001936 4 H -0.020604 0.002258 -0.002025 -0.006970 5 C -0.023390 -0.000204 0.000595 -0.038305 6 H -0.000204 0.000080 -0.000044 -0.006968 7 H 0.000595 -0.000044 -0.000002 0.001936 8 C -0.038328 -0.006981 0.001936 -0.052452 9 H -0.054901 0.005996 -0.007556 0.379939 10 C -0.046232 -0.009275 0.005825 0.566659 11 H 0.005823 -0.000096 -0.000231 -0.028266 12 H -0.009274 0.005321 -0.000096 -0.033449 13 C 5.088268 0.377046 0.362207 0.566734 14 H 0.377046 0.571768 -0.042431 -0.033450 15 H 0.362207 -0.042431 0.574599 -0.028276 16 C 0.566734 -0.033450 -0.028276 4.786232 Mulliken charges: 1 1 H 0.114740 2 C -0.335187 3 H 0.145007 4 H 0.151093 5 C -0.335182 6 H 0.151089 7 H 0.145024 8 C -0.036610 9 H 0.114759 10 C -0.335184 11 H 0.145011 12 H 0.151107 13 C -0.335168 14 H 0.151113 15 H 0.145008 16 C -0.036618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.039088 5 C -0.039069 8 C 0.078130 10 C -0.039067 13 C -0.039048 16 C 0.078142 APT charges: 1 1 H 0.008459 2 C 0.104909 3 H 0.001586 4 H -0.022414 5 C 0.104906 6 H -0.022430 7 H 0.001600 8 C -0.176662 9 H 0.008507 10 C 0.104923 11 H 0.001596 12 H -0.022414 13 C 0.104879 14 H -0.022383 15 H 0.001615 16 C -0.176676 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.084082 5 C 0.084076 8 C -0.168203 10 C 0.084104 13 C 0.084111 16 C -0.168169 Electronic spatial extent (au): = 567.6056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4633 ZZ= -36.1364 XY= 0.0008 XZ= 1.7057 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2686 YY= 2.4708 ZZ= 1.7978 XY= 0.0008 XZ= 1.7057 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0036 ZZZ= 0.0002 XYY= -0.0010 XXY= -0.0016 XXZ= 0.0038 XZZ= -0.0009 YZZ= -0.0007 YYZ= 0.0005 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7285 YYYY= -312.4363 ZZZZ= -90.7623 XXXY= 0.0061 XXXZ= 10.3585 YYYX= 0.0011 YYYZ= -0.0018 ZZZX= 1.5172 ZZZY= -0.0003 XXYY= -110.9340 XXZZ= -72.9759 YYZZ= -69.1466 XXYZ= -0.0004 YYXZ= 3.5266 ZZXY= 0.0006 N-N= 2.317551651344D+02 E-N=-1.005905532581D+03 KE= 2.325125257395D+02 Exact polarizability: 69.998 0.001 75.271 5.134 0.000 52.281 Approx polarizability: 123.948 0.000 120.992 11.599 -0.001 77.552 Calling FoFJK, ICntrl= 100127 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 1 0.002587037 0.000002231 0.009831191 2 6 -0.005819728 -0.002163877 0.004178393 3 1 0.003729311 -0.008024464 0.002747939 4 1 -0.000709204 -0.001038446 -0.009243866 5 6 -0.005866862 0.002126325 0.004187055 6 1 -0.000705591 0.001034424 -0.009229156 7 1 0.003755774 0.007999153 0.002755202 8 6 0.009072173 0.000068439 -0.004130114 9 1 -0.002587376 -0.000000738 -0.009828976 10 6 0.005846515 0.002106561 -0.004242121 11 1 -0.003746686 0.008015030 -0.002740692 12 1 0.000685466 0.001037679 0.009230460 13 6 0.005835031 -0.002131986 -0.004236266 14 1 0.000677970 -0.001043966 0.009244415 15 1 -0.003736387 -0.008037860 -0.002733805 16 6 -0.009017441 0.000051495 0.004210342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831191 RMS 0.005247210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012680058 RMS 0.004215478 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02509 0.02619 0.03857 0.03977 Eigenvalues --- 0.04159 0.04303 0.05332 0.05411 0.05422 Eigenvalues --- 0.05605 0.05683 0.05846 0.06159 0.06827 Eigenvalues --- 0.06982 0.07274 0.08287 0.10893 0.11936 Eigenvalues --- 0.13776 0.14643 0.15276 0.37523 0.37939 Eigenvalues --- 0.38062 0.38168 0.38196 0.38308 0.38316 Eigenvalues --- 0.38600 0.38671 0.38733 0.38941 0.45587 Eigenvalues --- 0.49273 0.51984 Eigenvectors required to have negative eigenvalues: R9 R5 D19 D34 D42 1 -0.56468 0.56467 0.11330 0.11326 0.11321 D2 D18 D33 D41 D1 1 0.11319 0.11038 0.11034 0.11033 0.11032 RFO step: Lambda0=7.486239684D-10 Lambda=-4.49647193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623166 RMS(Int)= 0.00046020 Iteration 2 RMS(Cart)= 0.00033618 RMS(Int)= 0.00027791 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01011 0.00000 0.02609 0.02609 2.05915 R2 2.03332 0.00915 0.00000 0.02415 0.02415 2.05748 R3 2.03001 0.00929 0.00000 0.02478 0.02478 2.05479 R4 2.62521 0.01268 0.00000 0.02850 0.02850 2.65370 R5 3.81866 0.00279 0.00000 -0.04531 -0.04531 3.77335 R6 2.03006 0.00928 0.00000 0.02473 0.02473 2.05480 R7 2.03334 0.00914 0.00000 0.02413 0.02413 2.05748 R8 2.62538 0.01261 0.00000 0.02832 0.02832 2.65371 R9 3.81853 0.00277 0.00000 -0.04513 -0.04513 3.77340 R10 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R11 2.03333 0.00914 0.00000 0.02414 0.02414 2.05748 R12 2.03004 0.00927 0.00000 0.02475 0.02475 2.05479 R13 2.62546 0.01259 0.00000 0.02825 0.02825 2.65371 R14 2.03000 0.00929 0.00000 0.02479 0.02479 2.05479 R15 2.03330 0.00915 0.00000 0.02417 0.02417 2.05747 R16 2.62530 0.01264 0.00000 0.02841 0.02840 2.65371 A1 1.98654 -0.00041 0.00000 -0.01484 -0.01538 1.97117 A2 2.07697 0.00005 0.00000 -0.00676 -0.00746 2.06950 A3 1.75529 0.00085 0.00000 0.02425 0.02423 1.77952 A4 2.07489 -0.00032 0.00000 -0.01074 -0.01127 2.06362 A5 1.68330 -0.00028 0.00000 0.01158 0.01171 1.69500 A6 1.77737 0.00060 0.00000 0.02138 0.02137 1.79874 A7 1.98644 -0.00040 0.00000 -0.01473 -0.01527 1.97117 A8 2.07480 -0.00031 0.00000 -0.01065 -0.01118 2.06362 A9 1.68334 -0.00029 0.00000 0.01152 0.01165 1.69500 A10 2.07735 0.00002 0.00000 -0.00710 -0.00781 2.06954 A11 1.75494 0.00087 0.00000 0.02458 0.02456 1.77950 A12 1.77734 0.00061 0.00000 0.02138 0.02138 1.79872 A13 2.06271 -0.00023 0.00000 -0.00625 -0.00662 2.05610 A14 2.06273 -0.00024 0.00000 -0.00626 -0.00663 2.05609 A15 2.10337 0.00014 0.00000 -0.00457 -0.00522 2.09815 A16 1.75509 0.00087 0.00000 0.02444 0.02442 1.77951 A17 1.68298 -0.00026 0.00000 0.01187 0.01200 1.69498 A18 1.77750 0.00059 0.00000 0.02122 0.02121 1.79872 A19 1.98660 -0.00041 0.00000 -0.01487 -0.01542 1.97118 A20 2.07713 0.00004 0.00000 -0.00689 -0.00760 2.06954 A21 2.07487 -0.00032 0.00000 -0.01073 -0.01126 2.06361 A22 1.68277 -0.00025 0.00000 0.01208 0.01221 1.69498 A23 1.75521 0.00086 0.00000 0.02433 0.02431 1.77952 A24 1.77749 0.00058 0.00000 0.02125 0.02125 1.79874 A25 1.98676 -0.00042 0.00000 -0.01502 -0.01557 1.97119 A26 2.07496 -0.00032 0.00000 -0.01081 -0.01135 2.06362 A27 2.07695 0.00006 0.00000 -0.00674 -0.00744 2.06951 A28 2.06284 -0.00026 0.00000 -0.00636 -0.00674 2.05611 A29 2.06287 -0.00026 0.00000 -0.00639 -0.00676 2.05611 A30 2.10314 0.00019 0.00000 -0.00435 -0.00500 2.09814 D1 -0.31569 -0.00129 0.00000 -0.05590 -0.05569 -0.37139 D2 -3.10283 -0.00021 0.00000 -0.00098 -0.00084 -3.10367 D3 -2.87131 0.00009 0.00000 0.00825 0.00807 -2.86324 D4 0.62474 0.00116 0.00000 0.06317 0.06293 0.68766 D5 1.59191 0.00017 0.00000 -0.01508 -0.01505 1.57686 D6 -1.19523 0.00124 0.00000 0.03984 0.03981 -1.15542 D7 0.98637 0.00019 0.00000 -0.00089 -0.00081 0.98556 D8 -1.03402 0.00051 0.00000 0.00635 0.00656 -1.02746 D9 3.10434 -0.00008 0.00000 -0.00297 -0.00300 3.10134 D10 3.00670 -0.00013 0.00000 -0.00806 -0.00812 2.99858 D11 0.98631 0.00019 0.00000 -0.00083 -0.00075 0.98555 D12 -1.15852 -0.00040 0.00000 -0.01015 -0.01031 -1.16883 D13 -1.15846 -0.00039 0.00000 -0.01020 -0.01036 -1.16882 D14 3.10434 -0.00007 0.00000 -0.00296 -0.00299 3.10134 D15 0.95951 -0.00066 0.00000 -0.01228 -0.01255 0.94696 D16 2.87135 -0.00009 0.00000 -0.00824 -0.00807 2.86329 D17 -0.62470 -0.00117 0.00000 -0.06316 -0.06292 -0.68761 D18 0.31545 0.00131 0.00000 0.05615 0.05594 0.37138 D19 3.10258 0.00023 0.00000 0.00123 0.00109 3.10367 D20 -1.59187 -0.00017 0.00000 0.01505 0.01502 -1.57684 D21 1.19527 -0.00124 0.00000 -0.03987 -0.03983 1.15544 D22 -0.98660 -0.00019 0.00000 0.00103 0.00095 -0.98565 D23 -3.00686 0.00012 0.00000 0.00814 0.00820 -2.99866 D24 1.15838 0.00039 0.00000 0.01021 0.01037 1.16876 D25 1.03355 -0.00049 0.00000 -0.00597 -0.00619 1.02736 D26 -0.98671 -0.00018 0.00000 0.00114 0.00105 -0.98566 D27 -3.10465 0.00008 0.00000 0.00321 0.00323 -3.10142 D28 -3.10454 0.00007 0.00000 0.00308 0.00312 -3.10142 D29 1.15839 0.00039 0.00000 0.01019 0.01036 1.16875 D30 -0.95955 0.00065 0.00000 0.01226 0.01253 -0.94702 D31 -1.59213 -0.00016 0.00000 0.01529 0.01525 -1.57688 D32 1.19519 -0.00124 0.00000 -0.03977 -0.03974 1.15545 D33 0.31539 0.00130 0.00000 0.05618 0.05597 0.37136 D34 3.10272 0.00023 0.00000 0.00112 0.00098 3.10369 D35 2.87139 -0.00010 0.00000 -0.00830 -0.00812 2.86327 D36 -0.62447 -0.00118 0.00000 -0.06336 -0.06311 -0.68758 D37 1.59219 0.00016 0.00000 -0.01532 -0.01529 1.57690 D38 -1.19513 0.00123 0.00000 0.03973 0.03970 -1.15543 D39 -2.87156 0.00011 0.00000 0.00850 0.00832 -2.86324 D40 0.62431 0.00118 0.00000 0.06356 0.06331 0.68762 D41 -0.31539 -0.00130 0.00000 -0.05617 -0.05596 -0.37134 D42 -3.10270 -0.00022 0.00000 -0.00111 -0.00097 -3.10368 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.004215 0.000300 NO Maximum Displacement 0.036706 0.001800 NO RMS Displacement 0.016090 0.001200 NO Predicted change in Energy=-2.376483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.817906 0.000209 1.292731 2 6 0 0.966725 -1.217352 -0.249984 3 1 0 1.316304 -2.144963 0.200295 4 1 0 0.827675 -1.294466 -1.325645 5 6 0 0.966489 1.217564 -0.250017 6 1 0 0.827381 1.294602 -1.325678 7 1 0 1.315863 2.145276 0.200214 8 6 0 1.430018 0.000157 0.274450 9 1 0 -1.817889 -0.000154 -1.292715 10 6 0 -0.966681 1.217370 0.250027 11 1 0 -1.316252 2.145012 -0.200194 12 1 0 -0.827575 1.294419 1.325686 13 6 0 -0.966436 -1.217545 0.249994 14 1 0 -0.827340 -1.294610 1.325652 15 1 0 -1.315823 -2.145230 -0.200278 16 6 0 -1.429967 -0.000129 -0.274449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.141712 0.000000 3 H 2.459021 1.088770 0.000000 4 H 3.084256 1.087349 1.814000 0.000000 5 C 2.141713 2.434916 3.410534 2.736154 0.000000 6 H 3.084259 2.736137 3.794502 2.589068 1.087351 7 H 2.459055 3.410549 4.290240 3.794523 1.088770 8 C 1.089657 1.404279 2.149411 2.144568 1.404281 9 H 4.461338 3.212932 4.080741 2.945393 3.212915 10 C 3.212886 3.148959 4.064453 3.465801 1.996795 11 H 4.080680 4.064475 5.049221 4.206314 2.464457 12 H 2.945273 3.465724 4.206194 4.058539 2.389019 13 C 3.212910 1.996770 2.464442 2.389015 3.148963 14 H 2.945330 2.388989 2.566074 3.125452 3.465772 15 H 4.080716 2.464438 2.662432 2.566093 4.064457 16 C 3.606207 2.688189 3.516774 2.806647 2.688192 6 7 8 9 10 6 H 0.000000 7 H 1.814003 0.000000 8 C 2.144567 2.149437 0.000000 9 H 2.945324 4.080700 3.606232 0.000000 10 C 2.389030 2.464447 2.688191 2.141722 0.000000 11 H 2.566139 2.662396 3.516773 2.459061 1.088769 12 H 3.125477 2.566120 2.806588 3.084261 1.087350 13 C 3.465748 4.064472 2.688194 2.141720 2.434916 14 H 4.058530 4.206275 2.806619 3.084258 2.736134 15 H 4.206221 5.049219 3.516773 2.459033 3.410536 16 C 2.806604 3.516767 2.912182 1.089655 1.404284 11 12 13 14 15 11 H 0.000000 12 H 1.814008 0.000000 13 C 3.410548 2.736121 0.000000 14 H 3.794502 2.589029 1.087348 0.000000 15 H 4.290243 3.794488 1.088768 1.814010 0.000000 16 C 2.149436 2.144566 1.404281 2.144566 2.149416 16 16 C 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 1 0 -1.824952 0.000009 -1.282725 2 6 0 -0.965186 -1.217463 0.255292 3 1 0 -1.317134 -2.145112 -0.193062 4 1 0 -0.820224 -1.294563 1.330173 5 6 0 -0.965205 1.217452 0.255325 6 1 0 -0.820200 1.294505 1.330206 7 1 0 -1.317142 2.145128 -0.192980 8 6 0 -1.431478 -0.000003 -0.266590 9 1 0 1.824985 0.000025 1.282718 10 6 0 0.965191 1.217461 -0.255326 11 1 0 1.317132 2.145139 0.192970 12 1 0 0.820173 1.294495 -1.330205 13 6 0 0.965201 -1.217455 -0.255294 14 1 0 0.820209 -1.294534 -1.330171 15 1 0 1.317152 -2.145103 0.193052 16 6 0 1.431477 0.000010 0.266598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176652 4.0189491 2.4439837 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2056968653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\activation energies\2nd\chairTS_OPTFREQ_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002864 -0.000048 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904540 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.16D+02 8.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D+01 9.14D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.48D-02 7.39D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-04 2.33D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.45D-08 7.45D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.29 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. Calling FoFJK, ICntrl= 100127 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 1 -0.000119226 -0.000000092 0.000602107 2 6 -0.001311775 -0.000206636 0.000740675 3 1 0.000280139 -0.000419417 0.000029394 4 1 0.000137599 -0.000158337 -0.000508325 5 6 -0.001312042 0.000201861 0.000740721 6 1 0.000137958 0.000158855 -0.000507071 7 1 0.000281709 0.000417641 0.000030362 8 6 0.001428397 0.000006260 -0.000808002 9 1 0.000120134 0.000000020 -0.000603096 10 6 0.001311515 0.000198330 -0.000743330 11 1 -0.000281220 0.000418314 -0.000030099 12 1 -0.000138580 0.000159577 0.000507292 13 6 0.001315161 -0.000201989 -0.000743676 14 1 -0.000139406 -0.000159666 0.000508917 15 1 -0.000281035 -0.000420413 -0.000028883 16 6 -0.001429326 0.000005692 0.000813014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429326 RMS 0.000606247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000858444 RMS 0.000268996 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04053 0.00457 0.00751 0.00937 0.01157 Eigenvalues --- 0.01531 0.02435 0.02536 0.03798 0.03957 Eigenvalues --- 0.04221 0.04429 0.05220 0.05327 0.05412 Eigenvalues --- 0.05653 0.05701 0.05795 0.06021 0.07064 Eigenvalues --- 0.07073 0.07417 0.08452 0.10594 0.11596 Eigenvalues --- 0.13711 0.14785 0.15128 0.34611 0.35017 Eigenvalues --- 0.35145 0.35341 0.35413 0.35514 0.35546 Eigenvalues --- 0.35802 0.35861 0.35951 0.36156 0.42354 Eigenvalues --- 0.45610 0.47890 Eigenvectors required to have negative eigenvalues: R9 R5 R13 R16 R8 1 -0.56662 0.56661 0.11125 -0.11125 0.11125 R4 D19 D42 D34 D2 1 -0.11125 0.10802 0.10802 0.10802 0.10802 RFO step: Lambda0=7.118810055D-11 Lambda=-1.55784805D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706906 RMS(Int)= 0.00009549 Iteration 2 RMS(Cart)= 0.00006905 RMS(Int)= 0.00006879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R2 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R3 2.05479 0.00049 0.00000 0.00229 0.00229 2.05708 R4 2.65370 0.00086 0.00000 0.00595 0.00595 2.65965 R5 3.77335 -0.00027 0.00000 -0.05537 -0.05537 3.71798 R6 2.05480 0.00049 0.00000 0.00229 0.00229 2.05708 R7 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R8 2.65371 0.00085 0.00000 0.00594 0.00594 2.65965 R9 3.77340 -0.00027 0.00000 -0.05542 -0.05542 3.71798 R10 2.05915 0.00052 0.00000 0.00162 0.00162 2.06077 R11 2.05748 0.00046 0.00000 0.00206 0.00206 2.05954 R12 2.05479 0.00049 0.00000 0.00229 0.00229 2.05708 R13 2.65371 0.00085 0.00000 0.00593 0.00593 2.65965 R14 2.05479 0.00050 0.00000 0.00229 0.00229 2.05708 R15 2.05747 0.00046 0.00000 0.00206 0.00206 2.05954 R16 2.65371 0.00086 0.00000 0.00594 0.00594 2.65965 A1 1.97117 -0.00009 0.00000 -0.00757 -0.00771 1.96345 A2 2.06950 0.00002 0.00000 -0.00544 -0.00555 2.06395 A3 1.77952 0.00009 0.00000 0.00746 0.00747 1.78699 A4 2.06362 -0.00007 0.00000 -0.00463 -0.00481 2.05881 A5 1.69500 0.00005 0.00000 0.01102 0.01104 1.70604 A6 1.79874 0.00008 0.00000 0.00999 0.01002 1.80876 A7 1.97117 -0.00009 0.00000 -0.00758 -0.00771 1.96346 A8 2.06362 -0.00007 0.00000 -0.00462 -0.00481 2.05881 A9 1.69500 0.00005 0.00000 0.01103 0.01104 1.70604 A10 2.06954 0.00001 0.00000 -0.00547 -0.00559 2.06395 A11 1.77950 0.00009 0.00000 0.00749 0.00749 1.78699 A12 1.79872 0.00008 0.00000 0.01001 0.01004 1.80876 A13 2.05610 -0.00006 0.00000 -0.00281 -0.00291 2.05319 A14 2.05609 -0.00006 0.00000 -0.00281 -0.00290 2.05319 A15 2.09815 0.00004 0.00000 -0.00452 -0.00471 2.09344 A16 1.77951 0.00009 0.00000 0.00747 0.00748 1.78699 A17 1.69498 0.00005 0.00000 0.01104 0.01106 1.70604 A18 1.79872 0.00008 0.00000 0.01002 0.01004 1.80876 A19 1.97118 -0.00009 0.00000 -0.00759 -0.00772 1.96346 A20 2.06954 0.00002 0.00000 -0.00547 -0.00558 2.06395 A21 2.06361 -0.00007 0.00000 -0.00462 -0.00480 2.05881 A22 1.69498 0.00005 0.00000 0.01105 0.01107 1.70604 A23 1.77952 0.00009 0.00000 0.00747 0.00747 1.78699 A24 1.79874 0.00008 0.00000 0.01000 0.01002 1.80876 A25 1.97119 -0.00009 0.00000 -0.00759 -0.00773 1.96345 A26 2.06362 -0.00007 0.00000 -0.00463 -0.00481 2.05881 A27 2.06951 0.00002 0.00000 -0.00544 -0.00556 2.06395 A28 2.05611 -0.00006 0.00000 -0.00282 -0.00292 2.05319 A29 2.05611 -0.00006 0.00000 -0.00282 -0.00292 2.05319 A30 2.09814 0.00004 0.00000 -0.00451 -0.00470 2.09344 D1 -0.37139 -0.00025 0.00000 -0.02347 -0.02342 -0.39481 D2 -3.10367 0.00001 0.00000 0.00430 0.00432 -3.09935 D3 -2.86324 0.00002 0.00000 0.00759 0.00755 -2.85569 D4 0.68766 0.00028 0.00000 0.03536 0.03529 0.72296 D5 1.57686 -0.00007 0.00000 -0.01005 -0.01004 1.56682 D6 -1.15542 0.00019 0.00000 0.01772 0.01770 -1.13772 D7 0.98556 0.00001 0.00000 -0.00455 -0.00456 0.98100 D8 -1.02746 0.00006 0.00000 -0.00160 -0.00158 -1.02904 D9 3.10134 -0.00003 0.00000 -0.00278 -0.00278 3.09856 D10 2.99858 -0.00005 0.00000 -0.00748 -0.00752 2.99105 D11 0.98555 0.00001 0.00000 -0.00454 -0.00455 0.98100 D12 -1.16883 -0.00009 0.00000 -0.00572 -0.00575 -1.17458 D13 -1.16882 -0.00009 0.00000 -0.00573 -0.00576 -1.17458 D14 3.10134 -0.00003 0.00000 -0.00278 -0.00278 3.09856 D15 0.94696 -0.00012 0.00000 -0.00396 -0.00398 0.94298 D16 2.86329 -0.00002 0.00000 -0.00764 -0.00760 2.85569 D17 -0.68761 -0.00028 0.00000 -0.03541 -0.03534 -0.72296 D18 0.37138 0.00025 0.00000 0.02348 0.02343 0.39481 D19 3.10367 -0.00001 0.00000 -0.00429 -0.00432 3.09935 D20 -1.57684 0.00007 0.00000 0.01003 0.01002 -1.56682 D21 1.15544 -0.00019 0.00000 -0.01774 -0.01772 1.13772 D22 -0.98565 -0.00001 0.00000 0.00463 0.00464 -0.98101 D23 -2.99866 0.00005 0.00000 0.00757 0.00761 -2.99105 D24 1.16876 0.00008 0.00000 0.00579 0.00582 1.17458 D25 1.02736 -0.00006 0.00000 0.00170 0.00168 1.02904 D26 -0.98566 0.00000 0.00000 0.00464 0.00465 -0.98101 D27 -3.10142 0.00003 0.00000 0.00286 0.00286 -3.09856 D28 -3.10142 0.00003 0.00000 0.00286 0.00286 -3.09856 D29 1.16875 0.00009 0.00000 0.00580 0.00583 1.17458 D30 -0.94702 0.00012 0.00000 0.00402 0.00404 -0.94298 D31 -1.57688 0.00007 0.00000 0.01007 0.01006 -1.56682 D32 1.15545 -0.00019 0.00000 -0.01775 -0.01773 1.13772 D33 0.37136 0.00025 0.00000 0.02350 0.02345 0.39481 D34 3.10369 -0.00001 0.00000 -0.00432 -0.00434 3.09935 D35 2.86327 -0.00002 0.00000 -0.00762 -0.00758 2.85569 D36 -0.68758 -0.00028 0.00000 -0.03544 -0.03537 -0.72296 D37 1.57690 -0.00007 0.00000 -0.01009 -0.01008 1.56682 D38 -1.15543 0.00019 0.00000 0.01773 0.01771 -1.13772 D39 -2.86324 0.00002 0.00000 0.00759 0.00755 -2.85569 D40 0.68762 0.00028 0.00000 0.03541 0.03534 0.72296 D41 -0.37134 -0.00025 0.00000 -0.02352 -0.02347 -0.39481 D42 -3.10368 0.00001 0.00000 0.00430 0.00433 -3.09935 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.027034 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-7.925724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.813141 0.000193 1.292137 2 6 0 0.952429 -1.218424 -0.246762 3 1 0 1.310244 -2.145056 0.201699 4 1 0 0.824715 -1.299549 -1.324757 5 6 0 0.952183 1.218636 -0.246762 6 1 0 0.824451 1.299734 -1.324758 7 1 0 1.309813 2.145341 0.201696 8 6 0 1.429304 0.000154 0.271409 9 1 0 -1.813091 -0.000172 -1.292126 10 6 0 -0.952379 1.218444 0.246774 11 1 0 -1.310195 2.145077 -0.201685 12 1 0 -0.824664 1.299567 1.324769 13 6 0 -0.952133 -1.218616 0.246773 14 1 0 -0.824404 -1.299715 1.324768 15 1 0 -1.309763 -2.145320 -0.201688 16 6 0 -1.429254 -0.000134 -0.271398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143377 0.000000 3 H 2.458466 1.089860 0.000000 4 H 3.084551 1.088562 1.811267 0.000000 5 C 2.143377 2.437061 3.412294 2.742185 0.000000 6 H 3.084551 2.742184 3.799032 2.599283 1.088562 7 H 2.458467 3.412294 4.290397 3.799032 1.089860 8 C 1.090513 1.407425 2.149643 2.145344 1.407424 9 H 4.452862 3.197660 4.072747 2.940658 3.197659 10 C 3.197659 3.132124 4.053965 3.459489 1.967469 11 H 4.072746 4.053966 5.043279 4.205304 2.445134 12 H 2.940655 3.459487 4.205300 4.061508 2.373489 13 C 3.197659 1.967469 2.445133 2.373488 3.132124 14 H 2.940658 2.373489 2.555897 3.120830 3.459489 15 H 4.072747 2.445133 2.650879 2.555897 4.053965 16 C 3.599690 2.675304 3.511319 2.806853 2.675304 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 2.145344 2.149642 0.000000 9 H 2.940655 4.072746 3.599690 0.000000 10 C 2.373488 2.445134 2.675304 2.143377 0.000000 11 H 2.555898 2.650879 3.511319 2.458467 1.089860 12 H 3.120830 2.555899 2.806851 3.084551 1.088562 13 C 3.459487 4.053966 2.675304 2.143377 2.437061 14 H 4.061508 4.205304 2.806853 3.084550 2.742184 15 H 4.205301 5.043279 3.511320 2.458466 3.412294 16 C 2.806851 3.511320 2.909637 1.090513 1.407425 11 12 13 14 15 11 H 0.000000 12 H 1.811267 0.000000 13 C 3.412294 2.742184 0.000000 14 H 3.799032 2.599282 1.088562 0.000000 15 H 4.290397 3.799031 1.089860 1.811267 0.000000 16 C 2.149642 2.145344 1.407425 2.145344 2.149642 16 16 C 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 1 0 -1.823178 0.000001 -1.277895 2 6 0 -0.950320 -1.218530 0.254216 3 1 0 -1.311542 -2.145198 -0.191430 4 1 0 -0.814161 -1.299642 1.331179 5 6 0 -0.950320 1.218530 0.254217 6 1 0 -0.814159 1.299640 1.331179 7 1 0 -1.311543 2.145199 -0.191427 8 6 0 -1.431360 0.000000 -0.260203 9 1 0 1.823178 0.000001 1.277895 10 6 0 0.950320 1.218530 -0.254217 11 1 0 1.311543 2.145199 0.191427 12 1 0 0.814159 1.299640 -1.331180 13 6 0 0.950320 -1.218530 -0.254216 14 1 0 0.814161 -1.299642 -1.331179 15 1 0 1.311543 -2.145198 0.191429 16 6 0 1.431360 0.000000 0.260203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154088 4.0711503 2.4595383 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6387679912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\activation energies\2nd\chairTS_OPTFREQ_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001503 0.000002 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982983 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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. Calling FoFJK, ICntrl= 100127 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 1 -0.000000017 0.000000009 0.000009113 2 6 -0.000011639 -0.000066802 -0.000018535 3 1 0.000004059 -0.000008653 0.000003197 4 1 0.000005035 -0.000009078 -0.000012576 5 6 -0.000011491 0.000066729 -0.000018598 6 1 0.000005045 0.000009111 -0.000012602 7 1 0.000003995 0.000008682 0.000003233 8 6 0.000043726 -0.000000008 0.000052276 9 1 0.000000026 0.000000009 -0.000009139 10 6 0.000011480 0.000066705 0.000018582 11 1 -0.000004020 0.000008682 -0.000003228 12 1 -0.000005029 0.000009127 0.000012605 13 6 0.000011518 -0.000066702 0.000018570 14 1 -0.000004959 -0.000009115 0.000012575 15 1 -0.000004028 -0.000008679 -0.000003217 16 6 -0.000043703 -0.000000016 -0.000052257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066802 RMS 0.000025270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091172 RMS 0.000020244 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05467 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10563 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47097 Eigenvectors required to have negative eigenvalues: R9 R5 R16 R4 R13 1 -0.56418 0.56418 -0.11336 -0.11336 0.11336 R8 D2 D42 D34 D19 1 0.11336 0.10874 0.10874 0.10874 0.10874 RFO step: Lambda0=4.348951754D-14 Lambda=-9.24734657D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014550 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R2 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R3 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R4 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R5 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R6 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R9 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R11 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R12 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A3 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A8 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A9 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A14 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A15 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A23 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A26 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A27 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A28 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A29 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A30 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 D1 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D2 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D3 -2.85569 0.00000 0.00000 0.00009 0.00009 -2.85559 D4 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D5 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D6 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D7 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D8 -1.02904 0.00000 0.00000 -0.00021 -0.00021 -1.02925 D9 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D10 2.99105 0.00000 0.00000 -0.00025 -0.00025 2.99080 D11 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D12 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D13 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D14 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D15 0.94298 -0.00001 0.00000 -0.00011 -0.00011 0.94287 D16 2.85569 0.00000 0.00000 -0.00009 -0.00009 2.85559 D17 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D18 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D19 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D20 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D21 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D22 -0.98101 0.00000 0.00000 0.00023 0.00023 -0.98077 D23 -2.99105 0.00000 0.00000 0.00026 0.00026 -2.99080 D24 1.17458 0.00001 0.00000 0.00018 0.00018 1.17476 D25 1.02904 0.00000 0.00000 0.00021 0.00021 1.02925 D26 -0.98101 0.00000 0.00000 0.00023 0.00023 -0.98077 D27 -3.09856 0.00000 0.00000 0.00016 0.00016 -3.09840 D28 -3.09856 0.00000 0.00000 0.00016 0.00016 -3.09840 D29 1.17458 0.00001 0.00000 0.00018 0.00018 1.17476 D30 -0.94298 0.00001 0.00000 0.00011 0.00011 -0.94287 D31 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D32 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D33 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D34 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D35 2.85569 0.00000 0.00000 -0.00009 -0.00009 2.85559 D36 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D37 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D38 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D39 -2.85569 0.00000 0.00000 0.00009 0.00009 -2.85559 D40 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.623671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4074 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.9675 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4074 -DE/DX = 0.0001 ! ! R9 R(5,10) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,16) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4074 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.4074 -DE/DX = 0.0001 ! ! A1 A(3,2,4) 112.4977 -DE/DX = 0.0 ! ! A2 A(3,2,8) 118.2559 -DE/DX = 0.0 ! ! A3 A(3,2,13) 102.387 -DE/DX = 0.0 ! ! A4 A(4,2,8) 117.9612 -DE/DX = 0.0 ! ! A5 A(4,2,13) 97.749 -DE/DX = 0.0 ! ! A6 A(8,2,13) 103.6343 -DE/DX = 0.0 ! ! A7 A(6,5,7) 112.4977 -DE/DX = 0.0 ! ! A8 A(6,5,8) 117.9612 -DE/DX = 0.0 ! ! A9 A(6,5,10) 97.7489 -DE/DX = 0.0 ! ! A10 A(7,5,8) 118.2559 -DE/DX = 0.0 ! ! A11 A(7,5,10) 102.387 -DE/DX = 0.0 ! ! A12 A(8,5,10) 103.6343 -DE/DX = 0.0 ! ! A13 A(1,8,2) 117.6391 -DE/DX = 0.0 ! ! A14 A(1,8,5) 117.6391 -DE/DX = 0.0 ! ! A15 A(2,8,5) 119.9455 -DE/DX = 0.0 ! ! A16 A(5,10,11) 102.387 -DE/DX = 0.0 ! ! A17 A(5,10,12) 97.749 -DE/DX = 0.0 ! ! A18 A(5,10,16) 103.6343 -DE/DX = 0.0 ! ! A19 A(11,10,12) 112.4977 -DE/DX = 0.0 ! ! A20 A(11,10,16) 118.2559 -DE/DX = 0.0 ! ! A21 A(12,10,16) 117.9611 -DE/DX = 0.0 ! ! A22 A(2,13,14) 97.749 -DE/DX = 0.0 ! ! A23 A(2,13,15) 102.387 -DE/DX = 0.0 ! ! A24 A(2,13,16) 103.6343 -DE/DX = 0.0 ! ! A25 A(14,13,15) 112.4977 -DE/DX = 0.0 ! ! A26 A(14,13,16) 117.9611 -DE/DX = 0.0 ! ! A27 A(15,13,16) 118.2559 -DE/DX = 0.0 ! ! A28 A(9,16,10) 117.6391 -DE/DX = 0.0 ! ! A29 A(9,16,13) 117.6391 -DE/DX = 0.0 ! ! A30 A(10,16,13) 119.9454 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -22.6208 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -177.5796 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -163.6188 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 41.4225 -DE/DX = 0.0 ! ! D5 D(13,2,8,1) 89.7722 -DE/DX = 0.0 ! ! D6 D(13,2,8,5) -65.1866 -DE/DX = 0.0 ! ! D7 D(3,2,13,14) 56.2074 -DE/DX = 0.0 ! ! D8 D(3,2,13,15) -58.9599 -DE/DX = 0.0 ! ! D9 D(3,2,13,16) 177.5344 -DE/DX = 0.0 ! ! D10 D(4,2,13,14) 171.3746 -DE/DX = 0.0 ! ! D11 D(4,2,13,15) 56.2074 -DE/DX = 0.0 ! ! D12 D(4,2,13,16) -67.2984 -DE/DX = 0.0 ! ! D13 D(8,2,13,14) -67.2983 -DE/DX = 0.0 ! ! D14 D(8,2,13,15) 177.5344 -DE/DX = 0.0 ! ! D15 D(8,2,13,16) 54.0287 -DE/DX = 0.0 ! ! D16 D(6,5,8,1) 163.6189 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) -41.4224 -DE/DX = 0.0 ! ! D18 D(7,5,8,1) 22.6209 -DE/DX = 0.0 ! ! D19 D(7,5,8,2) 177.5797 -DE/DX = 0.0 ! ! D20 D(10,5,8,1) -89.7721 -DE/DX = 0.0 ! ! D21 D(10,5,8,2) 65.1866 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) -56.2075 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -171.3748 -DE/DX = 0.0 ! ! D24 D(6,5,10,16) 67.2982 -DE/DX = 0.0 ! ! D25 D(7,5,10,11) 58.9597 -DE/DX = 0.0 ! ! D26 D(7,5,10,12) -56.2075 -DE/DX = 0.0 ! ! D27 D(7,5,10,16) -177.5345 -DE/DX = 0.0 ! ! D28 D(8,5,10,11) -177.5345 -DE/DX = 0.0 ! ! D29 D(8,5,10,12) 67.2982 -DE/DX = 0.0 ! ! D30 D(8,5,10,16) -54.0288 -DE/DX = 0.0 ! ! D31 D(5,10,16,9) -89.7721 -DE/DX = 0.0 ! ! D32 D(5,10,16,13) 65.1866 -DE/DX = 0.0 ! ! D33 D(11,10,16,9) 22.6209 -DE/DX = 0.0 ! ! D34 D(11,10,16,13) 177.5797 -DE/DX = 0.0 ! ! D35 D(12,10,16,9) 163.6188 -DE/DX = 0.0 ! ! D36 D(12,10,16,13) -41.4224 -DE/DX = 0.0 ! ! D37 D(2,13,16,9) 89.7722 -DE/DX = 0.0 ! ! D38 D(2,13,16,10) -65.1866 -DE/DX = 0.0 ! ! D39 D(14,13,16,9) -163.6187 -DE/DX = 0.0 ! ! D40 D(14,13,16,10) 41.4225 -DE/DX = 0.0 ! ! D41 D(15,13,16,9) -22.6209 -DE/DX = 0.0 ! ! D42 D(15,13,16,10) -177.5796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.813141 0.000193 1.292137 2 6 0 0.952429 -1.218424 -0.246762 3 1 0 1.310244 -2.145056 0.201699 4 1 0 0.824715 -1.299549 -1.324757 5 6 0 0.952183 1.218636 -0.246762 6 1 0 0.824451 1.299734 -1.324758 7 1 0 1.309813 2.145341 0.201696 8 6 0 1.429304 0.000154 0.271409 9 1 0 -1.813091 -0.000172 -1.292126 10 6 0 -0.952379 1.218444 0.246774 11 1 0 -1.310195 2.145077 -0.201685 12 1 0 -0.824664 1.299567 1.324769 13 6 0 -0.952133 -1.218616 0.246773 14 1 0 -0.824404 -1.299715 1.324768 15 1 0 -1.309763 -2.145320 -0.201688 16 6 0 -1.429254 -0.000134 -0.271398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143377 0.000000 3 H 2.458466 1.089860 0.000000 4 H 3.084551 1.088562 1.811267 0.000000 5 C 2.143377 2.437061 3.412294 2.742185 0.000000 6 H 3.084551 2.742184 3.799032 2.599283 1.088562 7 H 2.458467 3.412294 4.290397 3.799032 1.089860 8 C 1.090513 1.407425 2.149643 2.145344 1.407424 9 H 4.452862 3.197660 4.072747 2.940658 3.197659 10 C 3.197659 3.132124 4.053965 3.459489 1.967469 11 H 4.072746 4.053966 5.043279 4.205304 2.445134 12 H 2.940655 3.459487 4.205300 4.061508 2.373489 13 C 3.197659 1.967469 2.445133 2.373488 3.132124 14 H 2.940658 2.373489 2.555897 3.120830 3.459489 15 H 4.072747 2.445133 2.650879 2.555897 4.053965 16 C 3.599690 2.675304 3.511319 2.806853 2.675304 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 2.145344 2.149642 0.000000 9 H 2.940655 4.072746 3.599690 0.000000 10 C 2.373488 2.445134 2.675304 2.143377 0.000000 11 H 2.555898 2.650879 3.511319 2.458467 1.089860 12 H 3.120830 2.555899 2.806851 3.084551 1.088562 13 C 3.459487 4.053966 2.675304 2.143377 2.437061 14 H 4.061508 4.205304 2.806853 3.084550 2.742184 15 H 4.205301 5.043279 3.511320 2.458466 3.412294 16 C 2.806851 3.511320 2.909637 1.090513 1.407425 11 12 13 14 15 11 H 0.000000 12 H 1.811267 0.000000 13 C 3.412294 2.742184 0.000000 14 H 3.799032 2.599282 1.088562 0.000000 15 H 4.290397 3.799031 1.089860 1.811267 0.000000 16 C 2.149642 2.145344 1.407425 2.145344 2.149642 16 16 C 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 1 0 -1.823178 0.000001 -1.277895 2 6 0 -0.950320 -1.218530 0.254216 3 1 0 -1.311542 -2.145198 -0.191430 4 1 0 -0.814161 -1.299642 1.331179 5 6 0 -0.950320 1.218530 0.254217 6 1 0 -0.814159 1.299640 1.331179 7 1 0 -1.311543 2.145199 -0.191427 8 6 0 -1.431360 0.000000 -0.260203 9 1 0 1.823178 0.000001 1.277895 10 6 0 0.950320 1.218530 -0.254217 11 1 0 1.311543 2.145199 0.191427 12 1 0 0.814159 1.299640 -1.331180 13 6 0 0.950320 -1.218530 -0.254216 14 1 0 0.814161 -1.299642 -1.331179 15 1 0 1.311543 -2.145198 0.191429 16 6 0 1.431360 0.000000 0.260203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154088 4.0711503 2.4595383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29595 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616933 -0.053277 -0.007270 0.005621 -0.053277 0.005621 2 C -0.053277 5.092114 0.359569 0.375402 -0.047612 -0.008058 3 H -0.007270 0.359569 0.577361 -0.041720 0.005480 -0.000122 4 H 0.005621 0.375402 -0.041720 0.575627 -0.008058 0.004814 5 C -0.053277 -0.047612 0.005480 -0.008058 5.092114 0.375402 6 H 0.005621 -0.008058 -0.000122 0.004814 0.375402 0.575628 7 H -0.007270 0.005480 -0.000204 -0.000122 0.359569 -0.041720 8 C 0.377865 0.552896 -0.028098 -0.033093 0.552896 -0.033093 9 H 0.000027 -0.001123 -0.000048 0.001525 -0.001123 0.001525 10 C -0.001123 -0.021670 0.000565 -0.000151 0.148790 -0.023423 11 H -0.000048 0.000565 -0.000002 -0.000044 -0.009396 -0.002091 12 H 0.001525 -0.000151 -0.000044 0.000066 -0.023423 0.002413 13 C -0.001123 0.148790 -0.009396 -0.023423 -0.021670 -0.000151 14 H 0.001525 -0.023423 -0.002091 0.002413 -0.000151 0.000066 15 H -0.000048 -0.009396 -0.000789 -0.002091 0.000565 -0.000044 16 C -0.000546 -0.040069 0.002173 -0.007666 -0.040069 -0.007666 7 8 9 10 11 12 1 H -0.007270 0.377865 0.000027 -0.001123 -0.000048 0.001525 2 C 0.005480 0.552896 -0.001123 -0.021670 0.000565 -0.000151 3 H -0.000204 -0.028098 -0.000048 0.000565 -0.000002 -0.000044 4 H -0.000122 -0.033093 0.001525 -0.000151 -0.000044 0.000066 5 C 0.359569 0.552896 -0.001123 0.148790 -0.009396 -0.023423 6 H -0.041720 -0.033093 0.001525 -0.023423 -0.002091 0.002413 7 H 0.577361 -0.028098 -0.000048 -0.009396 -0.000789 -0.002091 8 C -0.028098 4.831533 -0.000546 -0.040069 0.002173 -0.007666 9 H -0.000048 -0.000546 0.616933 -0.053277 -0.007270 0.005621 10 C -0.009396 -0.040069 -0.053277 5.092114 0.359569 0.375402 11 H -0.000789 0.002173 -0.007270 0.359569 0.577361 -0.041720 12 H -0.002091 -0.007666 0.005621 0.375402 -0.041720 0.575628 13 C 0.000565 -0.040069 -0.053277 -0.047612 0.005480 -0.008058 14 H -0.000044 -0.007666 0.005621 -0.008058 -0.000122 0.004814 15 H -0.000002 0.002173 -0.007270 0.005480 -0.000204 -0.000122 16 C 0.002173 -0.055276 0.377865 0.552896 -0.028098 -0.033093 13 14 15 16 1 H -0.001123 0.001525 -0.000048 -0.000546 2 C 0.148790 -0.023423 -0.009396 -0.040069 3 H -0.009396 -0.002091 -0.000789 0.002173 4 H -0.023423 0.002413 -0.002091 -0.007666 5 C -0.021670 -0.000151 0.000565 -0.040069 6 H -0.000151 0.000066 -0.000044 -0.007666 7 H 0.000565 -0.000044 -0.000002 0.002173 8 C -0.040069 -0.007666 0.002173 -0.055276 9 H -0.053277 0.005621 -0.007270 0.377865 10 C -0.047612 -0.008058 0.005480 0.552896 11 H 0.005480 -0.000122 -0.000204 -0.028098 12 H -0.008058 0.004814 -0.000122 -0.033093 13 C 5.092115 0.375402 0.359569 0.552896 14 H 0.375402 0.575628 -0.041720 -0.033093 15 H 0.359569 -0.041720 0.577361 -0.028098 16 C 0.552896 -0.033093 -0.028098 4.831533 Mulliken charges: 1 1 H 0.114865 2 C -0.330038 3 H 0.144636 4 H 0.150900 5 C -0.330038 6 H 0.150900 7 H 0.144636 8 C -0.045861 9 H 0.114865 10 C -0.330037 11 H 0.144636 12 H 0.150900 13 C -0.330038 14 H 0.150900 15 H 0.144636 16 C -0.045862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.034502 5 C -0.034502 8 C 0.069003 10 C -0.034502 13 C -0.034502 16 C 0.069003 APT charges: 1 1 H 0.009261 2 C 0.126288 3 H -0.001750 4 H -0.029312 5 C 0.126288 6 H -0.029312 7 H -0.001750 8 C -0.199712 9 H 0.009261 10 C 0.126288 11 H -0.001750 12 H -0.029312 13 C 0.126288 14 H -0.029312 15 H -0.001750 16 C -0.199712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.095225 5 C 0.095226 8 C -0.190451 10 C 0.095226 13 C 0.095225 16 C -0.190451 Electronic spatial extent (au): = 571.0105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2987 YY= 2.5849 ZZ= 1.7138 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9821 YYYY= -319.7694 ZZZZ= -91.2954 XXXY= 0.0000 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4153 ZZZY= 0.0000 XXYY= -111.3964 XXZZ= -73.1080 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3167 ZZXY= 0.0000 N-N= 2.306387679912D+02 E-N=-1.003413556095D+03 KE= 2.321968291503D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.549 14.514 0.000 78.973 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -565.5563 -0.0004 0.0007 0.0010 20.5533 26.7594 Low frequencies --- 39.2229 194.3213 268.0452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411857 1.9460897 0.4004658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5563 194.3213 268.0124 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 2 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 9 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 10 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 11 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 12 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 4 5 6 A A A Frequencies -- 375.5232 387.7286 439.3298 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 2 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 9 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 10 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 7 8 9 A A A Frequencies -- 486.9230 518.3149 780.2624 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 2 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 5 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 6 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 7 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 9 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 10 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 11 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 12 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 13 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 14 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 15 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 16 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 11 12 A A A Frequencies -- 791.4481 828.4719 882.6522 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4175 0.0000 30.2564 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 2 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 3 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 4 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 5 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 7 1 0.33 0.03 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 9 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 10 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 12 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 13 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 15 1 0.33 0.03 -0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 14 15 A A A Frequencies -- 940.5446 988.8151 989.9620 Red. masses -- 1.2567 1.6851 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8852 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 2 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 3 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 4 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 5 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 6 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 7 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 8 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 9 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 10 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 11 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 12 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 13 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 14 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 15 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 16 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 16 17 18 A A A Frequencies -- 1002.1065 1036.8082 1053.4085 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 2 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 3 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 4 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 5 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 7 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 9 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 10 6 0.01 0.01 0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 11 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 12 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 13 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 15 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 19 20 21 A A A Frequencies -- 1056.0411 1127.1213 1127.5381 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4563 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 2 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 3 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 4 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 6 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 8 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 9 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 10 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 11 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 12 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 14 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 16 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 22 23 24 A A A Frequencies -- 1160.8152 1260.0726 1271.7394 Red. masses -- 1.3812 1.4092 1.8646 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4917 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 2 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 9 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 10 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 11 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1297.1474 1301.7585 1439.5620 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 2 6 -0.03 0.04 -0.05 0.05 -0.04 0.07 0.02 0.01 0.02 3 1 0.05 0.02 -0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 4 1 -0.09 0.20 -0.04 0.09 -0.38 0.05 0.03 0.17 0.02 5 6 0.03 0.04 0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 6 1 0.09 0.20 0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 7 1 -0.05 0.02 0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 8 6 0.00 -0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 9 1 0.00 0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 10 6 0.03 -0.04 0.05 0.05 -0.04 0.07 0.02 0.01 0.02 11 1 -0.05 -0.02 0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 12 1 0.09 -0.20 0.04 0.09 -0.38 0.05 0.03 0.17 0.02 13 6 -0.03 -0.04 -0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 14 1 -0.09 -0.20 -0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 15 1 0.05 -0.02 -0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 16 6 0.00 0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 28 29 30 A A A Frequencies -- 1472.5531 1549.5306 1550.5136 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3096 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 2 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 3 1 0.06 -0.19 0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 5 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 6 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 7 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 6 0.00 0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 9 1 0.00 0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 10 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 12 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 13 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 14 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 15 1 0.06 0.19 0.30 0.07 0.15 0.32 0.05 0.15 0.33 16 6 0.00 -0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1556.1330 1609.7072 3128.0849 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4941 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 2 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 3 1 -0.01 -0.07 0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 1 -0.11 -0.33 -0.04 0.04 0.31 0.07 0.05 -0.02 0.34 5 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.11 -0.33 0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 7 1 0.01 -0.07 -0.29 0.03 0.01 0.22 0.11 -0.30 0.16 8 6 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 9 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 10 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 11 1 -0.01 -0.07 0.29 0.03 -0.01 0.22 0.11 0.30 0.16 12 1 -0.11 -0.33 -0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 13 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.11 -0.33 0.04 0.04 -0.31 0.07 0.05 0.02 0.34 15 1 0.01 -0.07 -0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 16 6 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3129.1215 3132.2898 3132.8266 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2803 52.7846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 2 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 3 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 4 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 5 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 7 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 8 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 9 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 10 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 11 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 12 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 13 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 15 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 16 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3143.9145 3145.1922 3196.6347 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3299 6.7121 IR Inten -- 21.8175 0.0000 11.1800 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 3 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 12 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.9529 3200.7638 3202.9911 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0393 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 0.16 2 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 3 1 0.11 0.30 0.14 0.11 0.29 0.14 0.11 0.28 0.13 4 1 0.05 -0.03 0.34 0.05 -0.03 0.35 0.05 -0.03 0.35 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 6 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 0.05 0.03 0.35 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 0.11 -0.28 0.13 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 0.16 10 6 0.01 0.02 0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 11 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 0.11 0.28 0.13 12 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 0.05 -0.03 0.35 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 14 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 0.05 0.03 0.35 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 0.11 -0.28 0.13 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68501 443.30006 733.77234 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19538 0.11804 Rotational constants (GHZ): 4.51541 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14329 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.58 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.98 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.67 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.93 2316.01 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.878992D-52 -52.056015 -119.863405 Total V=0 0.193371D+14 13.286391 30.593046 Vib (Bot) 0.232998D-64 -64.632647 -148.822171 Vib (Bot) 1 0.102831D+01 0.012124 0.027917 Vib (Bot) 2 0.721820D+00 -0.141571 -0.325979 Vib (Bot) 3 0.482978D+00 -0.316073 -0.727784 Vib (Bot) 4 0.463784D+00 -0.333684 -0.768336 Vib (Bot) 5 0.393698D+00 -0.404837 -0.932171 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074610 Vib (Bot) 7 0.311901D+00 -0.505983 -1.165068 Vib (V=0) 0.512577D+01 0.709759 1.634280 Vib (V=0) 1 0.164343D+01 0.215750 0.496783 Vib (V=0) 2 0.137808D+01 0.139274 0.320691 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113639D+01 0.055529 0.127861 Vib (V=0) 6 0.110545D+01 0.043541 0.100257 Vib (V=0) 7 0.108931D+01 0.037150 0.085541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110835 11.768132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000017 0.000000009 0.000009113 2 6 -0.000011639 -0.000066802 -0.000018535 3 1 0.000004059 -0.000008653 0.000003197 4 1 0.000005035 -0.000009078 -0.000012576 5 6 -0.000011491 0.000066729 -0.000018598 6 1 0.000005045 0.000009111 -0.000012602 7 1 0.000003995 0.000008682 0.000003233 8 6 0.000043726 -0.000000008 0.000052276 9 1 0.000000026 0.000000009 -0.000009139 10 6 0.000011480 0.000066705 0.000018582 11 1 -0.000004020 0.000008682 -0.000003228 12 1 -0.000005029 0.000009127 0.000012605 13 6 0.000011518 -0.000066702 0.000018570 14 1 -0.000004959 -0.000009115 0.000012575 15 1 -0.000004028 -0.000008679 -0.000003217 16 6 -0.000043703 -0.000000016 -0.000052257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066802 RMS 0.000025270 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|PEW11|20-Mar -2014|0||# opt=(calcall,ts) freq rb3lyp/6-31g(d) geom=connectivity||ch airTS_OPTFREQ_6-31||0,1|H,1.8131409609,0.0001932609,1.292137213|C,0.95 24288892,-1.2184243737,-0.2467617044|H,1.3102443467,-2.1450562346,0.20 16987501|H,0.8247148584,-1.2995490823,-1.3247573327|C,0.9521832662,1.2 186363534,-0.2467624926|H,0.8244514956,1.2997337871,-1.3247580133|H,1. 309813023,2.1453406593,0.201696275|C,1.4293036864,0.0001543248,0.27140 866|H,-1.8130912398,-0.0001718244,-1.2921261657|C,-0.952379015,1.21844 44123,0.2467738527|H,-1.3101951779,2.1450768347,-0.201684734|H,-0.8246 638563,1.2995671099,1.3247694334|C,-0.9521334041,-1.218616265,0.246772 6227|H,-0.8244040007,-1.2997148116,1.3247683992|H,-1.3097626109,-2.145 3200981,-0.2016876218|C,-1.4292538816,-0.0001336227,-0.2713976716||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=1.870e-009|RMSF=2. 527e-005|ZeroPoint=0.1420589|Thermal=0.14798|Dipole=0.,0.0000005,0.|Di poleDeriv=0.1324311,0.0000121,-0.0390232,0.000012,0.0124533,-0.000004, -0.1358768,-0.0000138,-0.1171011,0.2139867,-0.0463729,0.0465996,-0.136 5079,0.0522113,-0.065331,-0.0787791,0.078233,0.1126648,0.0581391,0.122 6455,-0.0110634,0.0580611,-0.0820412,0.0347796,-0.0188268,0.0308269,0. 018652,0.0096871,0.010104,-0.0265589,0.0288419,0.0119948,0.013075,0.01 95516,-0.0424784,-0.1096182,0.2139506,0.0464054,0.0465865,0.1365404,0. 0522481,0.0653403,-0.0787634,-0.0782493,0.1126647,0.0096947,-0.0101045 ,-0.0265564,-0.0288423,0.011987,-0.0130806,0.019543,0.0424822,-0.10961 83,0.0581755,-0.1226176,-0.0110563,-0.0580329,-0.0820776,-0.0347817,-0 .0188205,-0.0308304,0.0186522,-0.696065,-0.0000724,0.0210721,-0.000072 ,0.0232243,0.0000022,0.2919721,0.0000298,0.073704,0.1324312,0.0000121, -0.0390232,0.0000122,0.0124534,-0.0000039,-0.1358768,-0.0000136,-0.117 1011,0.2139874,-0.0463727,0.0465996,-0.1365077,0.0522113,-0.065331,-0. 0787791,0.0782334,0.1126647,0.0581391,0.1226458,-0.0110633,0.0580611,- 0.0820412,0.0347794,-0.0188267,0.0308266,0.0186522,0.0096869,0.010104, -0.026559,0.0288418,0.0119949,0.0130753,0.0195515,-0.0424782,-0.109618 3,0.2139503,0.0464058,0.0465862,0.1365404,0.052248,0.0653404,-0.078763 4,-0.0782489,0.1126648,0.0096949,-0.0101046,-0.026556,-0.0288423,0.011 987,-0.0130804,0.0195431,0.0424824,-0.1096183,0.0581754,-0.1226175,-0. 0110563,-0.0580328,-0.0820776,-0.0347818,-0.0188205,-0.0308307,0.01865 2,-0.6960651,-0.0000725,0.0210721,-0.0000728,0.0232241,0.000002,0.2919 719,0.0000291,0.073704|Polar=72.7618932,-0.0003145,75.890335,6.1697502 ,0.0006235,53.3233596|PG=C01 [X(C6H10)]|NImag=1||0.06559818,0.00000058 ,0.06017127,0.11028306,0.00001118,0.30666993,-0.00073051,-0.00828639,- 0.00332549,0.11688876,0.00035362,0.00154290,0.00114144,-0.04020538,0.6 7243085,-0.01027838,-0.02913265,-0.00992725,0.13846650,0.01966877,0.60 590736,-0.00331611,0.00061695,0.00189115,-0.06221616,0.08715154,-0.046 31661,0.06884123,-0.00041185,0.00127311,-0.00005372,0.07576071,-0.2529 4745,0.09710870,-0.08308644,0.27012367,0.00183295,0.00028122,0.0004859 2,-0.04689081,0.09685742,-0.10407139,0.04662600,-0.10597271,0.10399219 ,0.00450219,-0.00321877,-0.00307145,-0.02740143,0.00617610,-0.03418665 ,-0.00099146,-0.00155262,-0.01048328,0.04679152,-0.00086375,-0.0042270 2,-0.00223187,-0.00214021,-0.05784028,-0.01461644,0.00215647,0.0038882 9,0.02633552,0.00313343,0.05521730,-0.00124333,-0.00169421,0.00107089, -0.04358710,-0.01820987,-0.32855698,-0.00101282,-0.00180061,-0.0098871 1,0.04256064,0.01987694,0.34668084,-0.00073215,0.00828593,-0.00332526, 0.05174278,0.02082299,0.00886202,0.00019654,-0.00341867,-0.00053037,-0 .00747421,-0.00073685,0.00169014,0.11687289,-0.00035407,0.00154453,-0. 00114212,-0.02080195,-0.05262777,0.00595980,-0.00089390,-0.00384730,-0 .00277334,0.00412009,0.00132726,0.00005461,0.04009373,0.67244725,-0.01 028425,0.02913058,-0.00992728,0.00886319,-0.00595799,0.01243657,-0.003 37339,-0.00351957,0.00054931,0.00061601,-0.00060934,0.00080519,0.13847 101,-0.01964104,0.60590727,0.00450138,0.00322053,-0.00307190,-0.007473 52,-0.00412185,0.00061589,-0.00006887,0.00002370,-0.00007725,0.0014394 3,-0.00000691,0.00068567,-0.02740072,-0.00616999,-0.03418999,0.0467929 0,0.00086551,-0.00422620,0.00223126,0.00073508,0.00132659,0.00060946,0 .00030552,0.00018876,-0.00058008,0.00000729,-0.00039209,-0.00076405,0. 00214630,-0.05784105,0.01460917,-0.00313508,0.05521600,-0.00124368,0.0 0169396,0.00107089,0.00169017,-0.00005426,0.00080519,-0.00056876,0.000 01561,0.00045324,0.00068552,0.00076420,0.00010049,-0.04359119,0.018200 74,-0.32855704,0.04256507,-0.01986797,0.34668091,-0.00331608,-0.000617 87,0.00189114,0.00019567,0.00089471,-0.00337411,0.00037616,0.00057052, -0.00028581,-0.00006881,-0.00030557,-0.00056876,-0.06218352,-0.0871134 2,-0.04629703,-0.00099135,-0.00215749,-0.00101319,0.06880791,0.0004109 3,0.00127307,0.00005410,0.00341948,-0.00384642,0.00351890,-0.00057017, -0.00132125,-0.00074178,-0.00002375,0.00018869,-0.00001573,-0.07572256 ,-0.25298053,-0.09711776,0.00155163,0.00388813,0.00180040,0.08304618,0 .27015744,0.00183302,-0.00028086,0.00048592,-0.00053093,0.00277324,0.0 0054932,-0.00028596,0.00074172,0.00073549,-0.00007737,0.00058007,0.000 45324,-0.04687130,-0.09686657,-0.10407105,-0.01047799,-0.02633766,-0.0 0988706,0.04660464,0.10598181,0.10399181,-0.06778269,-0.00000105,-0.10 167755,-0.07304574,-0.07429512,-0.05264740,0.00647632,0.01265009,0.006 04907,-0.00389521,-0.00365802,-0.00136118,-0.07306411,0.07433598,-0.05 266478,-0.00389802,0.00365692,-0.00136073,0.00647550,-0.01264501,0.006 04731,0.27688777,-0.00000107,-0.05763724,-0.00001030,-0.01676930,-0.27 562292,-0.08551617,-0.01677796,-0.01882381,-0.00875526,-0.01021774,0.0 0172911,0.00224904,0.01681015,-0.27560466,0.08550583,0.01021657,0.0017 3193,-0.00224935,0.01678309,-0.01882299,0.00875648,-0.00003800,0.65388 826,-0.09071275,-0.00000920,-0.29048037,-0.04746529,-0.09301091,-0.142 32343,0.00655005,0.01395537,0.00632725,-0.01593796,-0.02859008,-0.0090 3552,-0.04748413,0.09300152,-0.14232360,-0.01594374,0.02858689,-0.0090 3555,0.00655283,-0.01395403,0.00632725,0.20522968,0.00002054,0.5725006 5,-0.00044020,-0.00000004,0.00020170,0.00047169,-0.00001954,-0.0004192 9,0.00001509,-0.00001753,0.00002985,0.00000651,-0.00021534,0.00051851, 0.00047176,0.00001956,-0.00041930,0.00000651,0.00021532,0.00051848,0.0 0001504,0.00001753,0.00002984,0.00072941,0.00000013,-0.00064642,0.0655 9819,-0.00000004,-0.00004821,0.00000002,0.00020950,0.00028932,0.000004 12,-0.00019790,0.00002875,-0.00007741,0.00022379,0.00009228,-0.0001437 2,-0.00020946,0.00028928,-0.00000421,-0.00022381,0.00009228,0.00014383 ,0.00019790,0.00002879,0.00007741,0.00000012,-0.00048689,-0.00000007,0 .00000049,0.06017125,0.00020170,0.00000002,-0.00001701,0.00047641,0.00 010965,-0.00030037,-0.00005445,-0.00000521,0.00021811,-0.00040712,0.00 017866,0.00015462,0.00047642,-0.00010955,-0.00030037,-0.00040709,-0.00 017874,0.00015462,-0.00005445,0.00000519,0.00021811,0.00017485,0.00000 001,0.00042363,0.11028310,0.00001100,0.30666996,0.00047173,0.00020950, 0.00047640,-0.04817280,-0.02664173,-0.00422095,0.00198026,-0.00041570, -0.00185514,0.00458123,-0.00004976,-0.00159354,0.09775955,-0.04199561, -0.00484914,-0.01635044,-0.00176285,0.00402906,-0.01122315,0.00092681, 0.00573447,-0.02700618,0.07801732,-0.00494142,-0.00073055,-0.00828639, -0.00332549,0.11688899,-0.00001953,0.00028932,0.00010965,-0.02664173,- 0.01616240,-0.00030235,0.00145841,0.00060865,-0.00092834,0.00310772,0. 00018726,-0.00100357,0.04202407,-0.04346816,-0.00117368,-0.00595075,-0 .00065340,0.00162907,-0.01193279,0.00071567,0.00517386,0.00117800,0.02 606764,-0.00671249,0.00035362,0.00154294,0.00114146,-0.04020571,0.6724 3105,-0.00041930,0.00000412,-0.00030037,-0.00422094,-0.00030234,-0.000 17151,-0.00022421,0.00004920,0.00005557,-0.00012394,0.00003807,0.00027 267,-0.00484936,0.00117269,-0.03328854,0.01734171,0.00015468,-0.003565 79,-0.00476540,-0.00025331,0.00162054,-0.00387980,0.00153652,0.0005580 3,-0.01027838,-0.02913264,-0.00992728,0.13846692,0.01966884,0.60590733 ,0.00001508,-0.00019790,-0.00005444,0.00198026,0.00145841,-0.00022421, -0.00027610,-0.00004162,0.00006223,-0.00030833,-0.00003359,0.00011350, -0.01122538,0.01193039,-0.00476545,0.00128015,0.00039810,0.00002672,0. 00060120,-0.00023613,-0.00064955,-0.00136450,-0.00217970,0.00198157,-0 .00331612,0.00061695,0.00189116,-0.06221628,0.08715182,-0.04631655,0.0 6884133,-0.00001753,0.00002875,-0.00000521,-0.00041570,0.00060865,0.00 004920,-0.00004162,-0.00000751,-0.00000725,0.00002977,-0.00004569,0.00 003430,-0.00092921,0.00071789,0.00025235,0.00019958,-0.00000618,-0.000 37439,0.00023620,0.00025958,-0.00003025,0.00040307,-0.00008949,-0.0003 9356,-0.00041185,0.00127311,-0.00005372,0.07576097,-0.25294782,0.09710 843,-0.08308670,0.27012406,0.00002986,-0.00007741,0.00021811,-0.001855 15,-0.00092835,0.00005557,0.00006223,-0.00000725,-0.00004438,0.0002479 6,-0.00000649,-0.00010784,0.00573551,-0.00517270,0.00162054,-0.0004489 6,-0.00030685,0.00031174,-0.00064955,0.00003012,0.00004215,0.00063761, 0.00181792,-0.00068081,0.00183296,0.00028123,0.00048592,-0.04689077,0. 09685712,-0.10407102,0.04662594,-0.10597241,0.10399177,0.00000650,0.00 022379,-0.00040712,0.00458122,0.00310771,-0.00012394,-0.00030833,0.000 02977,0.00024796,-0.00057980,-0.00002213,0.00011505,-0.01635199,0.0059 4758,0.01734174,-0.00272061,0.00018523,0.00040533,0.00128027,-0.000199 32,-0.00044902,0.00119071,-0.00769667,0.00276454,0.00450220,-0.0032187 7,-0.00307145,-0.02740151,0.00617614,-0.03418698,-0.00099147,-0.001552 61,-0.01048329,0.04679160,-0.00021534,0.00009228,0.00017866,-0.0000497 5,0.00018727,0.00003807,-0.00003359,-0.00004569,-0.00000649,-0.0000221 3,0.00001715,0.00006457,0.00175968,-0.00065185,-0.00015119,-0.00018580 ,0.00008985,-0.00021251,-0.00039784,-0.00000630,0.00030676,0.00156618, 0.00042603,-0.00172686,-0.00086375,-0.00422702,-0.00223188,-0.00214014 ,-0.05784022,-0.01461594,0.00215650,0.00388825,0.02633555,0.00313337,0 .05521724,0.00051851,-0.00014372,0.00015462,-0.00159355,-0.00100358,0. 00027267,0.00011350,0.00003430,-0.00010784,0.00011505,0.00006457,-0.00 004338,0.00402938,-0.00162826,-0.00356579,0.00040529,0.00021259,0.0002 9024,0.00002664,0.00037439,0.00031174,-0.00077810,0.00239360,0.0010566 5,-0.00124334,-0.00169421,0.00107089,-0.04358745,-0.01820941,-0.328557 09,-0.00101282,-0.00180060,-0.00988705,0.04256100,0.01987643,0.3466809 6,0.00047173,-0.00020946,0.00047643,0.09775952,0.04202406,-0.00484934, -0.01122540,-0.00092920,0.00573550,-0.01635201,0.00175970,0.00402937,- 0.04818353,0.02663528,-0.00422099,0.00458184,0.00005064,-0.00159376,0. 00198047,0.00041597,-0.00185533,-0.02699019,-0.07802799,-0.00494274,-0 .00073211,0.00828592,-0.00332526,0.05174277,0.02082298,0.00886199,0.00 019654,-0.00341866,-0.00053037,-0.00747420,-0.00073685,0.00169015,0.11 687267,0.00001958,0.00028928,-0.00010956,-0.04199558,-0.04346823,0.001 17269,0.01193041,0.00071788,-0.00517269,0.00594759,-0.00065185,-0.0016 2826,0.02663527,-0.01615166,0.00030148,-0.00310682,0.00018665,0.001003 26,-0.00145813,0.00060844,0.00092797,-0.00118873,0.02605167,0.00671146 ,-0.00035409,0.00154450,-0.00114211,-0.02080195,-0.05262777,0.00595977 ,-0.00089390,-0.00384729,-0.00277335,0.00412008,0.00132727,0.00005461, 0.04009361,0.67244688,-0.00041929,-0.00000421,-0.00030037,-0.00484909, -0.00117367,-0.03328858,-0.00476547,0.00025235,0.00162055,0.01734175,- 0.00015120,-0.00356577,-0.00422102,0.00030150,-0.00017151,-0.00012393, -0.00003809,0.00027267,-0.00022420,-0.00004925,0.00005557,-0.00387950, -0.00153732,0.00055804,-0.01028425,0.02913057,-0.00992724,0.00886323,- 0.00595802,0.01243658,-0.00337340,-0.00351958,0.00054931,0.00061601,-0 .00060933,0.00080519,0.13847017,-0.01964071,0.60590736,0.00000651,-0.0 0022381,-0.00040708,-0.01635043,-0.00595075,0.01734170,0.00128015,0.00 019958,-0.00044895,-0.00272062,-0.00018580,0.00040529,0.00458185,-0.00 310683,-0.00012393,-0.00057981,0.00002201,0.00011506,-0.00030833,-0.00 002982,0.00024796,0.00118949,0.00769684,0.00276417,0.00450136,0.003220 53,-0.00307190,-0.00747353,-0.00412186,0.00061589,-0.00006887,0.000023 70,-0.00007726,0.00143943,-0.00000692,0.00068567,-0.02740057,-0.006170 02,-0.03418932,0.04679271,0.00021533,0.00009228,-0.00017874,-0.0017628 6,-0.00065341,0.00015469,0.00039810,-0.00000618,-0.00030685,0.00018523 ,0.00008985,0.00021260,0.00005064,0.00018665,-0.00003809,0.00002201,0. 00001716,-0.00006454,0.00003354,-0.00004569,0.00000654,-0.00156602,0.0 0042728,0.00172741,0.00086551,-0.00422620,0.00223125,0.00073507,0.0013 2658,0.00060946,0.00030552,0.00018876,-0.00058008,0.00000728,-0.000392 09,-0.00076406,0.00214630,-0.05784106,0.01460945,-0.00313510,0.0552160 3,0.00051848,0.00014383,0.00015462,0.00402902,0.00162907,-0.00356576,0 .00002672,-0.00037439,0.00031175,0.00040533,-0.00021251,0.00029025,-0. 00159374,0.00100325,0.00027267,0.00011506,-0.00006454,-0.00004338,0.00 011351,-0.00003428,-0.00010784,-0.00077761,-0.00239373,0.00105665,-0.0 0124366,0.00169396,0.00107089,0.00169014,-0.00005427,0.00080519,-0.000 56876,0.00001561,0.00045324,0.00068552,0.00076419,0.00010050,-0.043590 52,0.01820099,-0.32855704,0.04256441,-0.01986827,0.34668092,0.00001504 ,0.00019789,-0.00005445,-0.01122317,-0.01193281,-0.00476542,0.00060120 ,0.00023620,-0.00064955,0.00128027,-0.00039785,0.00002665,0.00198047,- 0.00145813,-0.00022421,-0.00030833,0.00003354,0.00011351,-0.00027612,0 .00004157,0.00006223,-0.00136486,0.00217944,0.00198149,-0.00331607,-0. 00061787,0.00189114,0.00019567,0.00089472,-0.00337410,0.00037616,0.000 57052,-0.00028581,-0.00006881,-0.00030557,-0.00056876,-0.06218343,-0.0 8711323,-0.04629707,-0.00099133,-0.00215744,-0.00101317,0.06880782,0.0 0001753,0.00002879,0.00000520,0.00092680,0.00071567,-0.00025331,-0.000 23613,0.00025958,0.00003012,-0.00019932,-0.00000630,0.00037439,0.00041 598,0.00060844,-0.00004925,-0.00002982,-0.00004569,-0.00003428,0.00004 157,-0.00000749,0.00000726,-0.00040332,-0.00008913,0.00039396,0.000410 93,0.00127307,0.00005410,0.00341948,-0.00384643,0.00351889,-0.00057017 ,-0.00132125,-0.00074178,-0.00002375,0.00018869,-0.00001573,-0.0757223 8,-0.25298027,-0.09711800,0.00155164,0.00388816,0.00180041,0.08304598, 0.27015714,0.00002984,0.00007741,0.00021811,0.00573445,0.00517385,0.00 162054,-0.00064955,-0.00003025,0.00004215,-0.00044902,0.00030676,0.000 31175,-0.00185533,0.00092797,0.00005557,0.00024796,0.00000654,-0.00010 784,0.00006223,0.00000726,-0.00004438,0.00063798,-0.00181778,-0.000680 80,0.00183301,-0.00028086,0.00048592,-0.00053092,0.00277323,0.00054931 ,-0.00028596,0.00074172,0.00073549,-0.00007737,0.00058007,0.00045324,- 0.04687131,-0.09686683,-0.10407135,-0.01047798,-0.02633764,-0.00988711 ,0.04660467,0.10598208,0.10399215,0.00072941,0.00000012,0.00017485,-0. 02700614,0.00117803,-0.00387981,-0.00136450,0.00040307,0.00063761,0.00 119073,0.00156617,-0.00077809,-0.02699022,-0.00118870,-0.00387949,0.00 118948,-0.00156603,-0.00077761,-0.00136485,-0.00040332,0.00063798,-0.0 1453772,0.00000489,0.00025013,-0.06778271,-0.00000096,-0.10167759,-0.0 7304575,-0.07429511,-0.05264756,0.00647633,0.01265010,0.00604909,-0.00 389522,-0.00365805,-0.00136118,-0.07306411,0.07433591,-0.05266460,-0.0 0389799,0.00365688,-0.00136073,0.00647549,-0.01264500,0.00604730,0.276 88778,0.00000011,-0.00048689,0.00000002,0.07801728,0.02606763,0.001536 53,-0.00217970,-0.00008948,0.00181791,-0.00769668,0.00042604,0.0023935 9,-0.07802799,0.02605167,-0.00153729,0.00769682,0.00042727,-0.00239375 ,0.00217944,-0.00008913,-0.00181779,0.00000490,-0.06314477,0.00000005, -0.00000095,-0.05763724,-0.00001015,-0.01676931,-0.27562292,-0.0855164 5,-0.01677799,-0.01882382,-0.00875527,-0.01021771,0.00172914,0.0022490 8,0.01681010,-0.27560445,0.08550550,0.01021662,0.00173189,-0.00224930, 0.01678306,-0.01882298,0.00875648,-0.00003800,0.65388803,-0.00064642,- 0.00000007,0.00042363,-0.00494138,-0.00671245,0.00055804,0.00198157,-0 .00039356,-0.00068080,0.00276452,-0.00172685,0.00105665,-0.00494280,0. 00671150,0.00055803,0.00276420,0.00172741,0.00105665,0.00198149,0.0003 9396,-0.00068081,0.00025013,-0.00000002,0.00575192,-0.09071280,-0.0000 0903,-0.29048040,-0.04746538,-0.09301109,-0.14232364,0.00655002,0.0139 5534,0.00632725,-0.01593798,-0.02859009,-0.00903556,-0.04748400,0.0930 0128,-0.14232339,-0.01594373,0.02858688,-0.00903555,0.00655286,-0.0139 5405,0.00632725,0.20522971,0.00002084,0.57250073||0.00000002,0.,-0.000 00911,0.00001164,0.00006680,0.00001853,-0.00000406,0.00000865,-0.00000 320,-0.00000504,0.00000908,0.00001258,0.00001149,-0.00006673,0.0000186 0,-0.00000504,-0.00000911,0.00001260,-0.00000399,-0.00000868,-0.000003 23,-0.00004373,0.,-0.00005228,-0.00000003,0.,0.00000914,-0.00001148,-0 .00006671,-0.00001858,0.00000402,-0.00000868,0.00000323,0.00000503,-0. 00000913,-0.00001261,-0.00001152,0.00006670,-0.00001857,0.00000496,0.0 0000912,-0.00001258,0.00000403,0.00000868,0.00000322,0.00004370,0.0000 0002,0.00005226|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:46:12 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\activation energies\2nd\chairTS_OPTFREQ_6-31.chk" -------------------- chairTS_OPTFREQ_6-31 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.8131409609,0.0001932609,1.292137213 C,0,0.9524288892,-1.2184243737,-0.2467617044 H,0,1.3102443467,-2.1450562346,0.2016987501 H,0,0.8247148584,-1.2995490823,-1.3247573327 C,0,0.9521832662,1.2186363534,-0.2467624926 H,0,0.8244514956,1.2997337871,-1.3247580133 H,0,1.309813023,2.1453406593,0.201696275 C,0,1.4293036864,0.0001543248,0.27140866 H,0,-1.8130912398,-0.0001718244,-1.2921261657 C,0,-0.952379015,1.2184444123,0.2467738527 H,0,-1.3101951779,2.1450768347,-0.201684734 H,0,-0.8246638563,1.2995671099,1.3247694334 C,0,-0.9521334041,-1.218616265,0.2467726227 H,0,-0.8244040007,-1.2997148116,1.3247683992 H,0,-1.3097626109,-2.1453200981,-0.2016876218 C,0,-1.4292538816,-0.0001336227,-0.2713976716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4074 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.9675 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4074 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,16) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.4074 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.4074 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 112.4977 calculate D2E/DX2 analytically ! ! A2 A(3,2,8) 118.2559 calculate D2E/DX2 analytically ! ! A3 A(3,2,13) 102.387 calculate D2E/DX2 analytically ! ! A4 A(4,2,8) 117.9612 calculate D2E/DX2 analytically ! ! A5 A(4,2,13) 97.749 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 103.6343 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 112.4977 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 117.9612 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 97.7489 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 118.2559 calculate D2E/DX2 analytically ! ! A11 A(7,5,10) 102.387 calculate D2E/DX2 analytically ! ! A12 A(8,5,10) 103.6343 calculate D2E/DX2 analytically ! ! A13 A(1,8,2) 117.6391 calculate D2E/DX2 analytically ! ! A14 A(1,8,5) 117.6391 calculate D2E/DX2 analytically ! ! A15 A(2,8,5) 119.9455 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 102.387 calculate D2E/DX2 analytically ! ! A17 A(5,10,12) 97.749 calculate D2E/DX2 analytically ! ! A18 A(5,10,16) 103.6343 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 112.4977 calculate D2E/DX2 analytically ! ! A20 A(11,10,16) 118.2559 calculate D2E/DX2 analytically ! ! A21 A(12,10,16) 117.9611 calculate D2E/DX2 analytically ! ! A22 A(2,13,14) 97.749 calculate D2E/DX2 analytically ! ! A23 A(2,13,15) 102.387 calculate D2E/DX2 analytically ! ! A24 A(2,13,16) 103.6343 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 112.4977 calculate D2E/DX2 analytically ! ! A26 A(14,13,16) 117.9611 calculate D2E/DX2 analytically ! ! A27 A(15,13,16) 118.2559 calculate D2E/DX2 analytically ! ! A28 A(9,16,10) 117.6391 calculate D2E/DX2 analytically ! ! A29 A(9,16,13) 117.6391 calculate D2E/DX2 analytically ! ! A30 A(10,16,13) 119.9454 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,1) -22.6208 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,5) -177.5796 calculate D2E/DX2 analytically ! ! D3 D(4,2,8,1) -163.6188 calculate D2E/DX2 analytically ! ! D4 D(4,2,8,5) 41.4225 calculate D2E/DX2 analytically ! ! D5 D(13,2,8,1) 89.7722 calculate D2E/DX2 analytically ! ! D6 D(13,2,8,5) -65.1866 calculate D2E/DX2 analytically ! ! D7 D(3,2,13,14) 56.2074 calculate D2E/DX2 analytically ! ! D8 D(3,2,13,15) -58.9599 calculate D2E/DX2 analytically ! ! D9 D(3,2,13,16) 177.5344 calculate D2E/DX2 analytically ! ! D10 D(4,2,13,14) 171.3746 calculate D2E/DX2 analytically ! ! D11 D(4,2,13,15) 56.2074 calculate D2E/DX2 analytically ! ! D12 D(4,2,13,16) -67.2984 calculate D2E/DX2 analytically ! ! D13 D(8,2,13,14) -67.2983 calculate D2E/DX2 analytically ! ! D14 D(8,2,13,15) 177.5344 calculate D2E/DX2 analytically ! ! D15 D(8,2,13,16) 54.0287 calculate D2E/DX2 analytically ! ! D16 D(6,5,8,1) 163.6189 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,2) -41.4224 calculate D2E/DX2 analytically ! ! D18 D(7,5,8,1) 22.6209 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,2) 177.5797 calculate D2E/DX2 analytically ! ! D20 D(10,5,8,1) -89.7721 calculate D2E/DX2 analytically ! ! D21 D(10,5,8,2) 65.1866 calculate D2E/DX2 analytically ! ! D22 D(6,5,10,11) -56.2075 calculate D2E/DX2 analytically ! ! D23 D(6,5,10,12) -171.3748 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,16) 67.2982 calculate D2E/DX2 analytically ! ! D25 D(7,5,10,11) 58.9597 calculate D2E/DX2 analytically ! ! D26 D(7,5,10,12) -56.2075 calculate D2E/DX2 analytically ! ! D27 D(7,5,10,16) -177.5345 calculate D2E/DX2 analytically ! ! D28 D(8,5,10,11) -177.5345 calculate D2E/DX2 analytically ! ! D29 D(8,5,10,12) 67.2982 calculate D2E/DX2 analytically ! ! D30 D(8,5,10,16) -54.0288 calculate D2E/DX2 analytically ! ! D31 D(5,10,16,9) -89.7721 calculate D2E/DX2 analytically ! ! D32 D(5,10,16,13) 65.1866 calculate D2E/DX2 analytically ! ! D33 D(11,10,16,9) 22.6209 calculate D2E/DX2 analytically ! ! D34 D(11,10,16,13) 177.5797 calculate D2E/DX2 analytically ! ! D35 D(12,10,16,9) 163.6188 calculate D2E/DX2 analytically ! ! D36 D(12,10,16,13) -41.4224 calculate D2E/DX2 analytically ! ! D37 D(2,13,16,9) 89.7722 calculate D2E/DX2 analytically ! ! D38 D(2,13,16,10) -65.1866 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,9) -163.6187 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,10) 41.4225 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,9) -22.6209 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,10) -177.5796 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 1 0 1.813141 0.000193 1.292137 2 6 0 0.952429 -1.218424 -0.246762 3 1 0 1.310244 -2.145056 0.201699 4 1 0 0.824715 -1.299549 -1.324757 5 6 0 0.952183 1.218636 -0.246762 6 1 0 0.824451 1.299734 -1.324758 7 1 0 1.309813 2.145341 0.201696 8 6 0 1.429304 0.000154 0.271409 9 1 0 -1.813091 -0.000172 -1.292126 10 6 0 -0.952379 1.218444 0.246774 11 1 0 -1.310195 2.145077 -0.201685 12 1 0 -0.824664 1.299567 1.324769 13 6 0 -0.952133 -1.218616 0.246773 14 1 0 -0.824404 -1.299715 1.324768 15 1 0 -1.309763 -2.145320 -0.201688 16 6 0 -1.429254 -0.000134 -0.271398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.143377 0.000000 3 H 2.458466 1.089860 0.000000 4 H 3.084551 1.088562 1.811267 0.000000 5 C 2.143377 2.437061 3.412294 2.742185 0.000000 6 H 3.084551 2.742184 3.799032 2.599283 1.088562 7 H 2.458467 3.412294 4.290397 3.799032 1.089860 8 C 1.090513 1.407425 2.149643 2.145344 1.407424 9 H 4.452862 3.197660 4.072747 2.940658 3.197659 10 C 3.197659 3.132124 4.053965 3.459489 1.967469 11 H 4.072746 4.053966 5.043279 4.205304 2.445134 12 H 2.940655 3.459487 4.205300 4.061508 2.373489 13 C 3.197659 1.967469 2.445133 2.373488 3.132124 14 H 2.940658 2.373489 2.555897 3.120830 3.459489 15 H 4.072747 2.445133 2.650879 2.555897 4.053965 16 C 3.599690 2.675304 3.511319 2.806853 2.675304 6 7 8 9 10 6 H 0.000000 7 H 1.811267 0.000000 8 C 2.145344 2.149642 0.000000 9 H 2.940655 4.072746 3.599690 0.000000 10 C 2.373488 2.445134 2.675304 2.143377 0.000000 11 H 2.555898 2.650879 3.511319 2.458467 1.089860 12 H 3.120830 2.555899 2.806851 3.084551 1.088562 13 C 3.459487 4.053966 2.675304 2.143377 2.437061 14 H 4.061508 4.205304 2.806853 3.084550 2.742184 15 H 4.205301 5.043279 3.511320 2.458466 3.412294 16 C 2.806851 3.511320 2.909637 1.090513 1.407425 11 12 13 14 15 11 H 0.000000 12 H 1.811267 0.000000 13 C 3.412294 2.742184 0.000000 14 H 3.799032 2.599282 1.088562 0.000000 15 H 4.290397 3.799031 1.089860 1.811267 0.000000 16 C 2.149642 2.145344 1.407425 2.145344 2.149642 16 16 C 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 1 0 -1.823178 0.000001 -1.277895 2 6 0 -0.950320 -1.218530 0.254216 3 1 0 -1.311542 -2.145198 -0.191430 4 1 0 -0.814161 -1.299642 1.331179 5 6 0 -0.950320 1.218530 0.254217 6 1 0 -0.814159 1.299640 1.331179 7 1 0 -1.311543 2.145199 -0.191427 8 6 0 -1.431360 0.000000 -0.260203 9 1 0 1.823178 0.000001 1.277895 10 6 0 0.950320 1.218530 -0.254217 11 1 0 1.311543 2.145199 0.191427 12 1 0 0.814159 1.299640 -1.331180 13 6 0 0.950320 -1.218530 -0.254216 14 1 0 0.814161 -1.299642 -1.331179 15 1 0 1.311543 -2.145198 0.191429 16 6 0 1.431360 0.000000 0.260203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154088 4.0711503 2.4595383 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6387679912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\activation energies\2nd\chairTS_OPTFREQ_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982983 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.78D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.99D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80659 -0.74818 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54154 -0.46977 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36424 -0.35737 -0.34740 Alpha occ. eigenvalues -- -0.33448 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01121 0.06357 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14654 0.15199 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19792 0.19919 0.22334 0.30422 0.31677 Alpha virt. eigenvalues -- 0.35237 0.35282 0.50258 0.51130 0.51631 Alpha virt. eigenvalues -- 0.52411 0.57506 0.57626 0.60941 0.62536 Alpha virt. eigenvalues -- 0.63427 0.64909 0.66893 0.74337 0.74753 Alpha virt. eigenvalues -- 0.79554 0.80640 0.81028 0.83908 0.85957 Alpha virt. eigenvalues -- 0.86130 0.87829 0.90601 0.93799 0.94169 Alpha virt. eigenvalues -- 0.94243 0.96056 0.97658 1.04810 1.16475 Alpha virt. eigenvalues -- 1.17993 1.22320 1.24497 1.37534 1.39591 Alpha virt. eigenvalues -- 1.40550 1.52919 1.56371 1.58513 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74583 1.80038 1.80953 1.89200 Alpha virt. eigenvalues -- 1.95339 2.01559 2.04010 2.08515 2.08593 Alpha virt. eigenvalues -- 2.09173 2.24254 2.24538 2.26417 2.27475 Alpha virt. eigenvalues -- 2.28716 2.29595 2.31012 2.47299 2.51655 Alpha virt. eigenvalues -- 2.58650 2.59409 2.76206 2.79167 2.81329 Alpha virt. eigenvalues -- 2.84721 4.14473 4.25296 4.26659 4.42188 Alpha virt. eigenvalues -- 4.42278 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.616933 -0.053277 -0.007270 0.005621 -0.053277 0.005621 2 C -0.053277 5.092114 0.359569 0.375402 -0.047612 -0.008058 3 H -0.007270 0.359569 0.577361 -0.041720 0.005480 -0.000122 4 H 0.005621 0.375402 -0.041720 0.575628 -0.008058 0.004814 5 C -0.053277 -0.047612 0.005480 -0.008058 5.092115 0.375402 6 H 0.005621 -0.008058 -0.000122 0.004814 0.375402 0.575627 7 H -0.007270 0.005480 -0.000204 -0.000122 0.359569 -0.041720 8 C 0.377865 0.552896 -0.028098 -0.033093 0.552896 -0.033093 9 H 0.000027 -0.001123 -0.000048 0.001525 -0.001123 0.001525 10 C -0.001123 -0.021670 0.000565 -0.000151 0.148789 -0.023423 11 H -0.000048 0.000565 -0.000002 -0.000044 -0.009396 -0.002091 12 H 0.001525 -0.000151 -0.000044 0.000066 -0.023423 0.002413 13 C -0.001123 0.148790 -0.009396 -0.023423 -0.021670 -0.000151 14 H 0.001525 -0.023423 -0.002091 0.002413 -0.000151 0.000066 15 H -0.000048 -0.009396 -0.000789 -0.002091 0.000565 -0.000044 16 C -0.000546 -0.040069 0.002173 -0.007666 -0.040069 -0.007666 7 8 9 10 11 12 1 H -0.007270 0.377865 0.000027 -0.001123 -0.000048 0.001525 2 C 0.005480 0.552896 -0.001123 -0.021670 0.000565 -0.000151 3 H -0.000204 -0.028098 -0.000048 0.000565 -0.000002 -0.000044 4 H -0.000122 -0.033093 0.001525 -0.000151 -0.000044 0.000066 5 C 0.359569 0.552896 -0.001123 0.148789 -0.009396 -0.023423 6 H -0.041720 -0.033093 0.001525 -0.023423 -0.002091 0.002413 7 H 0.577361 -0.028098 -0.000048 -0.009396 -0.000789 -0.002091 8 C -0.028098 4.831533 -0.000546 -0.040069 0.002173 -0.007666 9 H -0.000048 -0.000546 0.616934 -0.053277 -0.007270 0.005621 10 C -0.009396 -0.040069 -0.053277 5.092115 0.359569 0.375402 11 H -0.000789 0.002173 -0.007270 0.359569 0.577361 -0.041720 12 H -0.002091 -0.007666 0.005621 0.375402 -0.041720 0.575628 13 C 0.000565 -0.040069 -0.053277 -0.047612 0.005480 -0.008058 14 H -0.000044 -0.007666 0.005621 -0.008058 -0.000122 0.004814 15 H -0.000002 0.002173 -0.007270 0.005480 -0.000204 -0.000122 16 C 0.002173 -0.055276 0.377865 0.552896 -0.028098 -0.033093 13 14 15 16 1 H -0.001123 0.001525 -0.000048 -0.000546 2 C 0.148790 -0.023423 -0.009396 -0.040069 3 H -0.009396 -0.002091 -0.000789 0.002173 4 H -0.023423 0.002413 -0.002091 -0.007666 5 C -0.021670 -0.000151 0.000565 -0.040069 6 H -0.000151 0.000066 -0.000044 -0.007666 7 H 0.000565 -0.000044 -0.000002 0.002173 8 C -0.040069 -0.007666 0.002173 -0.055276 9 H -0.053277 0.005621 -0.007270 0.377865 10 C -0.047612 -0.008058 0.005480 0.552896 11 H 0.005480 -0.000122 -0.000204 -0.028098 12 H -0.008058 0.004814 -0.000122 -0.033093 13 C 5.092114 0.375402 0.359569 0.552896 14 H 0.375402 0.575628 -0.041720 -0.033093 15 H 0.359569 -0.041720 0.577361 -0.028098 16 C 0.552896 -0.033093 -0.028098 4.831533 Mulliken charges: 1 1 H 0.114865 2 C -0.330037 3 H 0.144636 4 H 0.150900 5 C -0.330038 6 H 0.150900 7 H 0.144636 8 C -0.045862 9 H 0.114865 10 C -0.330038 11 H 0.144636 12 H 0.150900 13 C -0.330037 14 H 0.150900 15 H 0.144636 16 C -0.045861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.034501 5 C -0.034502 8 C 0.069003 10 C -0.034502 13 C -0.034502 16 C 0.069003 APT charges: 1 1 H 0.009261 2 C 0.126288 3 H -0.001750 4 H -0.029312 5 C 0.126287 6 H -0.029312 7 H -0.001750 8 C -0.199712 9 H 0.009261 10 C 0.126287 11 H -0.001750 12 H -0.029312 13 C 0.126288 14 H -0.029312 15 H -0.001750 16 C -0.199712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.095226 5 C 0.095226 8 C -0.190451 10 C 0.095225 13 C 0.095226 16 C -0.190451 Electronic spatial extent (au): = 571.0105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3970 YY= -35.5133 ZZ= -36.3845 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2987 YY= 2.5849 ZZ= 1.7138 XY= 0.0000 XZ= 1.6707 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9821 YYYY= -319.7694 ZZZZ= -91.2954 XXXY= 0.0000 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4153 ZZZY= 0.0000 XXYY= -111.3964 XXZZ= -73.1080 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3167 ZZXY= 0.0000 N-N= 2.306387679912D+02 E-N=-1.003413555938D+03 KE= 2.321968290921D+02 Exact polarizability: 72.857 0.000 75.890 6.017 0.000 53.228 Approx polarizability: 136.594 0.000 119.549 14.514 0.000 78.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5563 0.0005 0.0006 0.0010 20.5532 26.7594 Low frequencies --- 39.2229 194.3213 268.0452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5411856 1.9460897 0.4004658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5563 194.3213 268.0124 Red. masses -- 10.4780 2.1446 7.9644 Frc consts -- 1.9746 0.0477 0.3371 IR Inten -- 0.0828 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 2 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 9 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 10 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 11 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 12 1 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 4 5 6 A A A Frequencies -- 375.5232 387.7286 439.3298 Red. masses -- 1.9545 4.2981 1.7815 Frc consts -- 0.1624 0.3807 0.2026 IR Inten -- 3.2975 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 2 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 9 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 10 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 7 8 9 A A A Frequencies -- 486.9230 518.3149 780.2624 Red. masses -- 1.5358 2.7516 1.3929 Frc consts -- 0.2145 0.4355 0.4996 IR Inten -- 1.2432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 2 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 5 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 6 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 7 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 9 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 10 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 11 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 12 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 13 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 14 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 15 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 16 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 11 12 A A A Frequencies -- 791.4481 828.4719 882.6522 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5143 IR Inten -- 168.4175 0.0000 30.2564 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 2 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 3 1 0.33 -0.03 -0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 4 1 -0.11 -0.04 0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 5 6 0.05 -0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.11 0.04 0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 7 1 0.33 0.03 -0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 9 1 0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 10 6 0.05 0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 12 1 -0.11 -0.04 0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 13 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.11 0.04 0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 15 1 0.33 0.03 -0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 14 15 A A A Frequencies -- 940.5446 988.8151 989.9620 Red. masses -- 1.2567 1.6851 1.1776 Frc consts -- 0.6550 0.9708 0.6799 IR Inten -- 1.1130 0.0000 18.8852 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 2 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 3 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 4 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 5 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 6 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 7 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 8 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 9 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 10 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 11 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 12 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 13 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 14 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 15 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 16 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 16 17 18 A A A Frequencies -- 1002.1065 1036.8082 1053.4085 Red. masses -- 1.0373 1.6525 1.2826 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0000 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 2 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 3 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 4 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 5 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 7 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 9 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 10 6 0.01 0.01 0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 11 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 12 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 13 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 15 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 19 20 21 A A A Frequencies -- 1056.0411 1127.1213 1127.5381 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9205 0.9056 IR Inten -- 1.4564 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 2 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 3 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 4 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 6 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 8 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 9 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 10 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 11 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 12 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 14 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 16 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 22 23 24 A A A Frequencies -- 1160.8152 1260.0726 1271.7394 Red. masses -- 1.3812 1.4092 1.8646 Frc consts -- 1.0966 1.3183 1.7767 IR Inten -- 0.5146 1.4917 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 2 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 9 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 10 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 11 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 12 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1297.1474 1301.7585 1439.5620 Red. masses -- 1.2884 2.0184 1.4085 Frc consts -- 1.2772 2.0152 1.7198 IR Inten -- 0.0000 1.7129 0.5822 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 2 6 -0.03 0.04 -0.05 0.05 -0.04 0.07 0.02 0.01 0.02 3 1 0.05 0.02 -0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 4 1 -0.09 0.20 -0.04 0.09 -0.38 0.05 0.03 0.17 0.02 5 6 0.03 0.04 0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 6 1 0.09 0.20 0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 7 1 -0.05 0.02 0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 8 6 0.00 -0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 9 1 0.00 0.62 0.00 -0.05 0.00 -0.17 0.00 0.46 0.00 10 6 0.03 -0.04 0.05 0.05 -0.04 0.07 0.02 0.01 0.02 11 1 -0.05 -0.02 0.05 -0.22 0.06 0.04 -0.10 0.20 -0.24 12 1 0.09 -0.20 0.04 0.09 -0.38 0.05 0.03 0.17 0.02 13 6 -0.03 -0.04 -0.05 0.05 0.04 0.07 -0.02 0.01 -0.02 14 1 -0.09 -0.20 -0.04 0.09 0.38 0.05 -0.03 0.17 -0.02 15 1 0.05 -0.02 -0.05 -0.22 -0.06 0.04 0.10 0.20 0.24 16 6 0.00 0.06 0.00 -0.08 0.00 -0.15 0.00 -0.13 0.00 28 29 30 A A A Frequencies -- 1472.5531 1549.5306 1550.5136 Red. masses -- 1.2270 1.2604 1.2373 Frc consts -- 1.5676 1.7830 1.7525 IR Inten -- 0.0000 7.3096 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 2 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 3 1 0.06 -0.19 0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 5 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 6 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 7 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 6 0.00 0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 9 1 0.00 0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 10 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 12 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 13 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 14 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 15 1 0.06 0.19 0.30 0.07 0.15 0.32 0.05 0.15 0.33 16 6 0.00 -0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1556.1330 1609.7072 3128.0849 Red. masses -- 1.6169 2.9437 1.0584 Frc consts -- 2.3069 4.4941 6.1015 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 2 6 0.01 0.08 -0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 3 1 -0.01 -0.07 0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 4 1 -0.11 -0.33 -0.04 0.04 0.31 0.07 0.05 -0.02 0.34 5 6 -0.01 0.08 0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.11 -0.33 0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 7 1 0.01 -0.07 -0.29 0.03 0.01 0.22 0.11 -0.30 0.16 8 6 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 9 1 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 10 6 0.01 0.08 -0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 11 1 -0.01 -0.07 0.29 0.03 -0.01 0.22 0.11 0.30 0.16 12 1 -0.11 -0.33 -0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 13 6 -0.01 0.08 0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.11 -0.33 0.04 0.04 -0.31 0.07 0.05 0.02 0.34 15 1 0.01 -0.07 -0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 16 6 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3129.1215 3132.2898 3132.8266 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1119 6.1306 IR Inten -- 25.2803 52.7846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 2 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 3 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 4 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 5 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 7 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 8 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 9 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 10 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 11 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 12 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 13 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 15 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 16 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 37 38 39 A A A Frequencies -- 3143.9145 3145.1922 3196.6347 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3392 6.3299 6.7121 IR Inten -- 21.8175 0.0000 11.1801 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 3 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 9 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 12 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3199.9529 3200.7638 3202.9911 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7230 6.7239 6.7218 IR Inten -- 0.0000 0.0000 62.0393 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 0.16 2 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 3 1 0.11 0.30 0.14 0.11 0.29 0.14 0.11 0.28 0.13 4 1 0.05 -0.03 0.34 0.05 -0.03 0.35 0.05 -0.03 0.35 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 6 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 0.05 0.03 0.35 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 0.11 -0.28 0.13 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 0.16 10 6 0.01 0.02 0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 11 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 0.11 0.28 0.13 12 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 0.05 -0.03 0.35 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 14 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 0.05 0.03 0.35 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 0.11 -0.28 0.13 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68501 443.30006 733.77234 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19538 0.11804 Rotational constants (GHZ): 4.51541 4.07115 2.45954 1 imaginary frequencies ignored. Zero-point vibrational energy 372975.5 (Joules/Mol) 89.14329 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.58 385.61 540.29 557.85 632.10 (Kelvin) 700.57 745.74 1122.62 1138.72 1191.98 1269.94 1353.23 1422.68 1424.33 1441.81 1491.73 1515.62 1519.41 1621.67 1622.27 1670.15 1812.96 1829.75 1866.30 1872.94 2071.21 2118.67 2229.43 2230.84 2238.93 2316.01 4500.61 4502.10 4506.66 4507.43 4523.39 4525.22 4599.24 4604.01 4605.18 4608.38 Zero-point correction= 0.142059 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113173 Sum of electronic and zero-point Energies= -234.414924 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443810 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.280 75.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.318 9.748 Vibration 1 0.635 1.848 2.186 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.878992D-52 -52.056015 -119.863405 Total V=0 0.193371D+14 13.286391 30.593046 Vib (Bot) 0.232998D-64 -64.632648 -148.822171 Vib (Bot) 1 0.102831D+01 0.012124 0.027917 Vib (Bot) 2 0.721820D+00 -0.141571 -0.325979 Vib (Bot) 3 0.482978D+00 -0.316073 -0.727784 Vib (Bot) 4 0.463784D+00 -0.333684 -0.768336 Vib (Bot) 5 0.393698D+00 -0.404837 -0.932171 Vib (Bot) 6 0.341431D+00 -0.466697 -1.074610 Vib (Bot) 7 0.311901D+00 -0.505983 -1.165068 Vib (V=0) 0.512577D+01 0.709759 1.634280 Vib (V=0) 1 0.164343D+01 0.215750 0.496783 Vib (V=0) 2 0.137808D+01 0.139274 0.320691 Vib (V=0) 3 0.119517D+01 0.077431 0.178292 Vib (V=0) 4 0.118198D+01 0.072610 0.167190 Vib (V=0) 5 0.113639D+01 0.055529 0.127861 Vib (V=0) 6 0.110545D+01 0.043541 0.100257 Vib (V=0) 7 0.108931D+01 0.037150 0.085541 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129073D+06 5.110835 11.768132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000016 0.000000017 0.000009117 2 6 -0.000011650 -0.000066806 -0.000018541 3 1 0.000004055 -0.000008638 0.000003193 4 1 0.000005040 -0.000009074 -0.000012567 5 6 -0.000011502 0.000066746 -0.000018599 6 1 0.000005044 0.000009114 -0.000012612 7 1 0.000004001 0.000008698 0.000003240 8 6 0.000043742 -0.000000067 0.000052277 9 1 0.000000028 0.000000017 -0.000009133 10 6 0.000011468 0.000066700 0.000018573 11 1 -0.000004023 0.000008696 -0.000003231 12 1 -0.000005025 0.000009132 0.000012615 13 6 0.000011507 -0.000066683 0.000018567 14 1 -0.000004960 -0.000009113 0.000012566 15 1 -0.000004022 -0.000008664 -0.000003210 16 6 -0.000043688 -0.000000074 -0.000052257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066806 RMS 0.000025270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091202 RMS 0.000020243 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 --- -0.03984 0.00455 0.00760 0.00945 0.01135 Eigenvalues --- 0.01542 0.02427 0.02543 0.03864 0.04037 Eigenvalues --- 0.04296 0.04570 0.05225 0.05363 0.05467 Eigenvalues --- 0.05731 0.05793 0.05831 0.06042 0.07182 Eigenvalues --- 0.07381 0.07581 0.08840 0.10563 0.11485 Eigenvalues --- 0.13866 0.15144 0.15277 0.34255 0.34813 Eigenvalues --- 0.34959 0.35061 0.35143 0.35236 0.35280 Eigenvalues --- 0.35534 0.35588 0.35690 0.35888 0.41756 Eigenvalues --- 0.45090 0.47097 Eigenvectors required to have negative eigenvalues: R9 R5 R16 R4 R13 1 0.56418 -0.56418 0.11336 0.11336 -0.11336 R8 D2 D42 D34 D19 1 -0.11336 -0.10874 -0.10874 -0.10874 -0.10874 Angle between quadratic step and forces= 62.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014550 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R2 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R3 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R4 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R5 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R6 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R7 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R8 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R9 3.71798 0.00002 0.00000 0.00027 0.00027 3.71824 R10 2.06077 0.00001 0.00000 0.00001 0.00001 2.06078 R11 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R12 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R13 2.65965 0.00009 0.00000 0.00018 0.00018 2.65983 R14 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R15 2.05954 0.00001 0.00000 0.00002 0.00002 2.05956 R16 2.65965 0.00009 0.00000 0.00018 0.00018 2.65982 A1 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A2 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A3 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A4 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A5 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A8 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A9 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A10 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A11 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A14 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A15 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 A16 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A17 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96346 0.00000 0.00000 -0.00003 -0.00003 1.96342 A20 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A21 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A22 1.70604 0.00000 0.00000 0.00002 0.00002 1.70606 A23 1.78699 0.00000 0.00000 0.00003 0.00003 1.78702 A24 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A25 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A26 2.05881 0.00000 0.00000 0.00007 0.00007 2.05888 A27 2.06395 0.00000 0.00000 -0.00005 -0.00005 2.06391 A28 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A29 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A30 2.09344 0.00001 0.00000 0.00012 0.00012 2.09356 D1 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D2 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 D3 -2.85569 0.00000 0.00000 0.00009 0.00009 -2.85559 D4 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D5 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D6 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D7 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D8 -1.02904 0.00000 0.00000 -0.00021 -0.00021 -1.02925 D9 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D10 2.99105 0.00000 0.00000 -0.00025 -0.00025 2.99080 D11 0.98100 0.00000 0.00000 -0.00023 -0.00023 0.98077 D12 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D13 -1.17458 -0.00001 0.00000 -0.00018 -0.00018 -1.17476 D14 3.09856 0.00000 0.00000 -0.00016 -0.00016 3.09840 D15 0.94298 -0.00001 0.00000 -0.00011 -0.00011 0.94287 D16 2.85569 0.00000 0.00000 -0.00009 -0.00009 2.85559 D17 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D18 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D19 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D20 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D21 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D22 -0.98101 0.00000 0.00000 0.00023 0.00023 -0.98077 D23 -2.99105 0.00000 0.00000 0.00026 0.00026 -2.99080 D24 1.17458 0.00001 0.00000 0.00018 0.00018 1.17476 D25 1.02904 0.00000 0.00000 0.00021 0.00021 1.02925 D26 -0.98101 0.00000 0.00000 0.00023 0.00023 -0.98077 D27 -3.09856 0.00000 0.00000 0.00016 0.00016 -3.09840 D28 -3.09856 0.00000 0.00000 0.00016 0.00016 -3.09840 D29 1.17458 0.00001 0.00000 0.00019 0.00019 1.17476 D30 -0.94298 0.00001 0.00000 0.00011 0.00011 -0.94287 D31 -1.56682 0.00000 0.00000 -0.00006 -0.00006 -1.56688 D32 1.13772 0.00000 0.00000 -0.00002 -0.00002 1.13770 D33 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D34 3.09935 0.00000 0.00000 -0.00002 -0.00002 3.09933 D35 2.85569 0.00000 0.00000 -0.00009 -0.00009 2.85559 D36 -0.72296 0.00000 0.00000 -0.00005 -0.00005 -0.72301 D37 1.56682 0.00000 0.00000 0.00006 0.00006 1.56688 D38 -1.13772 0.00000 0.00000 0.00002 0.00002 -1.13770 D39 -2.85569 0.00000 0.00000 0.00009 0.00009 -2.85559 D40 0.72296 0.00000 0.00000 0.00005 0.00005 0.72301 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -3.09935 0.00000 0.00000 0.00002 0.00002 -3.09933 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.623612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4074 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.9675 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4074 -DE/DX = 0.0001 ! ! R9 R(5,10) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,16) 1.0905 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4074 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0886 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.4074 -DE/DX = 0.0001 ! ! A1 A(3,2,4) 112.4977 -DE/DX = 0.0 ! ! A2 A(3,2,8) 118.2559 -DE/DX = 0.0 ! ! A3 A(3,2,13) 102.387 -DE/DX = 0.0 ! ! A4 A(4,2,8) 117.9612 -DE/DX = 0.0 ! ! A5 A(4,2,13) 97.749 -DE/DX = 0.0 ! ! A6 A(8,2,13) 103.6343 -DE/DX = 0.0 ! ! A7 A(6,5,7) 112.4977 -DE/DX = 0.0 ! ! A8 A(6,5,8) 117.9612 -DE/DX = 0.0 ! ! A9 A(6,5,10) 97.7489 -DE/DX = 0.0 ! ! A10 A(7,5,8) 118.2559 -DE/DX = 0.0 ! ! A11 A(7,5,10) 102.387 -DE/DX = 0.0 ! ! A12 A(8,5,10) 103.6343 -DE/DX = 0.0 ! ! A13 A(1,8,2) 117.6391 -DE/DX = 0.0 ! ! A14 A(1,8,5) 117.6391 -DE/DX = 0.0 ! ! A15 A(2,8,5) 119.9455 -DE/DX = 0.0 ! ! A16 A(5,10,11) 102.387 -DE/DX = 0.0 ! ! A17 A(5,10,12) 97.749 -DE/DX = 0.0 ! ! A18 A(5,10,16) 103.6343 -DE/DX = 0.0 ! ! A19 A(11,10,12) 112.4977 -DE/DX = 0.0 ! ! A20 A(11,10,16) 118.2559 -DE/DX = 0.0 ! ! A21 A(12,10,16) 117.9611 -DE/DX = 0.0 ! ! A22 A(2,13,14) 97.749 -DE/DX = 0.0 ! ! A23 A(2,13,15) 102.387 -DE/DX = 0.0 ! ! A24 A(2,13,16) 103.6343 -DE/DX = 0.0 ! ! A25 A(14,13,15) 112.4977 -DE/DX = 0.0 ! ! A26 A(14,13,16) 117.9611 -DE/DX = 0.0 ! ! A27 A(15,13,16) 118.2559 -DE/DX = 0.0 ! ! A28 A(9,16,10) 117.6391 -DE/DX = 0.0 ! ! A29 A(9,16,13) 117.6391 -DE/DX = 0.0 ! ! A30 A(10,16,13) 119.9454 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -22.6208 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) -177.5796 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) -163.6188 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) 41.4225 -DE/DX = 0.0 ! ! D5 D(13,2,8,1) 89.7722 -DE/DX = 0.0 ! ! D6 D(13,2,8,5) -65.1866 -DE/DX = 0.0 ! ! D7 D(3,2,13,14) 56.2074 -DE/DX = 0.0 ! ! D8 D(3,2,13,15) -58.9599 -DE/DX = 0.0 ! ! D9 D(3,2,13,16) 177.5344 -DE/DX = 0.0 ! ! D10 D(4,2,13,14) 171.3746 -DE/DX = 0.0 ! ! D11 D(4,2,13,15) 56.2074 -DE/DX = 0.0 ! ! D12 D(4,2,13,16) -67.2984 -DE/DX = 0.0 ! ! D13 D(8,2,13,14) -67.2983 -DE/DX = 0.0 ! ! D14 D(8,2,13,15) 177.5344 -DE/DX = 0.0 ! ! D15 D(8,2,13,16) 54.0287 -DE/DX = 0.0 ! ! D16 D(6,5,8,1) 163.6189 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) -41.4224 -DE/DX = 0.0 ! ! D18 D(7,5,8,1) 22.6209 -DE/DX = 0.0 ! ! D19 D(7,5,8,2) 177.5797 -DE/DX = 0.0 ! ! D20 D(10,5,8,1) -89.7721 -DE/DX = 0.0 ! ! D21 D(10,5,8,2) 65.1866 -DE/DX = 0.0 ! ! D22 D(6,5,10,11) -56.2075 -DE/DX = 0.0 ! ! D23 D(6,5,10,12) -171.3748 -DE/DX = 0.0 ! ! D24 D(6,5,10,16) 67.2982 -DE/DX = 0.0 ! ! D25 D(7,5,10,11) 58.9597 -DE/DX = 0.0 ! ! D26 D(7,5,10,12) -56.2075 -DE/DX = 0.0 ! ! D27 D(7,5,10,16) -177.5345 -DE/DX = 0.0 ! ! D28 D(8,5,10,11) -177.5345 -DE/DX = 0.0 ! ! D29 D(8,5,10,12) 67.2982 -DE/DX = 0.0 ! ! D30 D(8,5,10,16) -54.0288 -DE/DX = 0.0 ! ! D31 D(5,10,16,9) -89.7721 -DE/DX = 0.0 ! ! D32 D(5,10,16,13) 65.1866 -DE/DX = 0.0 ! ! D33 D(11,10,16,9) 22.6209 -DE/DX = 0.0 ! ! D34 D(11,10,16,13) 177.5797 -DE/DX = 0.0 ! ! D35 D(12,10,16,9) 163.6188 -DE/DX = 0.0 ! ! D36 D(12,10,16,13) -41.4224 -DE/DX = 0.0 ! ! D37 D(2,13,16,9) 89.7722 -DE/DX = 0.0 ! ! D38 D(2,13,16,10) -65.1866 -DE/DX = 0.0 ! ! D39 D(14,13,16,9) -163.6187 -DE/DX = 0.0 ! ! D40 D(14,13,16,10) 41.4225 -DE/DX = 0.0 ! ! D41 D(15,13,16,9) -22.6209 -DE/DX = 0.0 ! ! D42 D(15,13,16,10) -177.5796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|PEW11|20-Mar -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||chairTS_OPTFREQ_6-31||0,1|H,1.8131409609,0.0001932609,1.29213 7213|C,0.9524288892,-1.2184243737,-0.2467617044|H,1.3102443467,-2.1450 562346,0.2016987501|H,0.8247148584,-1.2995490823,-1.3247573327|C,0.952 1832662,1.2186363534,-0.2467624926|H,0.8244514956,1.2997337871,-1.3247 580133|H,1.309813023,2.1453406593,0.201696275|C,1.4293036864,0.0001543 248,0.27140866|H,-1.8130912398,-0.0001718244,-1.2921261657|C,-0.952379 015,1.2184444123,0.2467738527|H,-1.3101951779,2.1450768347,-0.20168473 4|H,-0.8246638563,1.2995671099,1.3247694334|C,-0.9521334041,-1.2186162 65,0.2467726227|H,-0.8244040007,-1.2997148116,1.3247683992|H,-1.309762 6109,-2.1453200981,-0.2016876218|C,-1.4292538816,-0.0001336227,-0.2713 976716||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=2.491e- 009|RMSF=2.527e-005|ZeroPoint=0.1420589|Thermal=0.14798|Dipole=-0.0000 004,-0.0000008,0.|DipoleDeriv=0.1324312,0.000012,-0.0390232,0.000012,0 .0124533,-0.000004,-0.1358767,-0.0000138,-0.1171011,0.2139872,-0.04637 29,0.0465996,-0.136508,0.0522118,-0.0653308,-0.0787791,0.0782331,0.112 6652,0.0581391,0.1226456,-0.0110634,0.0580611,-0.0820414,0.0347796,-0. 0188268,0.030827,0.018652,0.0096871,0.010104,-0.0265589,0.0288419,0.01 19947,0.013075,0.0195516,-0.0424784,-0.1096184,0.2139504,0.0464052,0.0 465865,0.1365402,0.0522477,0.0653404,-0.0787633,-0.0782493,0.1126643,0 .0096948,-0.0101044,-0.0265564,-0.0288423,0.0119871,-0.0130806,0.01954 29,0.0424822,-0.1096181,0.0581756,-0.1226175,-0.0110563,-0.0580328,-0. 0820774,-0.0347816,-0.0188205,-0.0308303,0.0186523,-0.6960652,-0.00007 24,0.021072,-0.0000721,0.0232241,0.000002,0.291972,0.0000296,0.0737039 ,0.1324311,0.0000122,-0.0390232,0.0000122,0.0124533,-0.0000039,-0.1358 768,-0.0000136,-0.1171012,0.213987,-0.0463726,0.0465995,-0.1365077,0.0 522109,-0.0653311,-0.0787791,0.0782333,0.1126644,0.0581392,0.1226457,- 0.0110633,0.0580611,-0.082041,0.0347794,-0.0188267,0.0308265,0.0186523 ,0.009687,0.010104,-0.026559,0.0288418,0.0119949,0.0130753,0.0195515,- 0.0424782,-0.1096182,0.2139505,0.0464059,0.0465862,0.1365406,0.0522484 ,0.0653403,-0.0787634,-0.078249,0.1126652,0.0096948,-0.0101047,-0.0265 56,-0.0288423,0.0119869,-0.0130804,0.0195431,0.0424824,-0.1096185,0.05 81753,-0.1226176,-0.0110564,-0.0580329,-0.0820778,-0.0347818,-0.018820 6,-0.0308307,0.0186519,-0.6960649,-0.0000725,0.0210722,-0.0000728,0.02 32242,0.0000022,0.291972,0.0000292,0.0737041|Polar=72.7618935,-0.00031 45,75.8903351,6.1697503,0.0006235,53.3233598|PG=C01 [X(C6H10)]|NImag=1 ||0.06559817,0.00000058,0.06017127,0.11028306,0.00001118,0.30666992,-0 .00073051,-0.00828638,-0.00332550,0.11688872,0.00035362,0.00154290,0.0 0114143,-0.04020538,0.67243088,-0.01027838,-0.02913266,-0.00992725,0.1 3846651,0.01966878,0.60590739,-0.00331611,0.00061695,0.00189116,-0.062 21617,0.08715153,-0.04631661,0.06884124,-0.00041185,0.00127311,-0.0000 5372,0.07576070,-0.25294746,0.09710869,-0.08308643,0.27012368,0.001832 95,0.00028122,0.00048592,-0.04689081,0.09685741,-0.10407140,0.04662600 ,-0.10597271,0.10399221,0.00450219,-0.00321877,-0.00307145,-0.02740143 ,0.00617611,-0.03418665,-0.00099146,-0.00155262,-0.01048329,0.04679153 ,-0.00086375,-0.00422703,-0.00223187,-0.00214021,-0.05784029,-0.014616 44,0.00215648,0.00388829,0.02633554,0.00313343,0.05521731,-0.00124333, -0.00169421,0.00107089,-0.04358711,-0.01820988,-0.32855697,-0.00101282 ,-0.00180062,-0.00988712,0.04256064,0.01987694,0.34668085,-0.00073216, 0.00828593,-0.00332526,0.05174277,0.02082298,0.00886202,0.00019654,-0. 00341867,-0.00053037,-0.00747421,-0.00073685,0.00169014,0.11687293,-0. 00035407,0.00154453,-0.00114212,-0.02080196,-0.05262777,0.00595980,-0. 00089390,-0.00384730,-0.00277334,0.00412009,0.00132727,0.00005461,0.04 009371,0.67244723,-0.01028425,0.02913057,-0.00992727,0.00886319,-0.005 95799,0.01243657,-0.00337339,-0.00351957,0.00054931,0.00061601,-0.0006 0934,0.00080519,0.13847100,-0.01964103,0.60590722,0.00450138,0.0032205 3,-0.00307190,-0.00747352,-0.00412185,0.00061589,-0.00006887,0.0000237 0,-0.00007725,0.00143943,-0.00000691,0.00068568,-0.02740072,-0.0061699 8,-0.03419000,0.04679288,0.00086551,-0.00422620,0.00223126,0.00073508, 0.00132659,0.00060946,0.00030552,0.00018876,-0.00058008,0.00000729,-0. 00039209,-0.00076406,0.00214630,-0.05784103,0.01460917,-0.00313508,0.0 5521598,-0.00124368,0.00169396,0.00107089,0.00169017,-0.00005426,0.000 80519,-0.00056876,0.00001561,0.00045324,0.00068552,0.00076420,0.000100 49,-0.04359118,0.01820074,-0.32855705,0.04256507,-0.01986798,0.3466809 0,-0.00331607,-0.00061787,0.00189114,0.00019567,0.00089471,-0.00337411 ,0.00037616,0.00057052,-0.00028581,-0.00006881,-0.00030558,-0.00056876 ,-0.06218352,-0.08711343,-0.04629703,-0.00099135,-0.00215749,-0.001013 19,0.06880789,0.00041093,0.00127306,0.00005410,0.00341948,-0.00384642, 0.00351890,-0.00057017,-0.00132125,-0.00074178,-0.00002375,0.00018869, -0.00001573,-0.07572258,-0.25298053,-0.09711777,0.00155163,0.00388813, 0.00180039,0.08304618,0.27015742,0.00183301,-0.00028086,0.00048592,-0. 00053092,0.00277324,0.00054932,-0.00028596,0.00074172,0.00073549,-0.00 007737,0.00058007,0.00045324,-0.04687130,-0.09686658,-0.10407103,-0.01 047798,-0.02633764,-0.00988706,0.04660464,0.10598182,0.10399179,-0.067 78268,-0.00000105,-0.10167755,-0.07304572,-0.07429511,-0.05264741,0.00 647632,0.01265009,0.00604907,-0.00389521,-0.00365802,-0.00136117,-0.07 306413,0.07433599,-0.05266477,-0.00389801,0.00365692,-0.00136073,0.006 47550,-0.01264500,0.00604732,0.27688777,-0.00000108,-0.05763724,-0.000 01030,-0.01676928,-0.27562293,-0.08551617,-0.01677797,-0.01882381,-0.0 0875527,-0.01021774,0.00172911,0.00224905,0.01681020,-0.27560467,0.085 50584,0.01021657,0.00173193,-0.00224934,0.01678308,-0.01882299,0.00875 647,-0.00003802,0.65388826,-0.09071276,-0.00000919,-0.29048037,-0.0474 6529,-0.09301090,-0.14232343,0.00655005,0.01395538,0.00632725,-0.01593 796,-0.02859009,-0.00903552,-0.04748413,0.09300153,-0.14232358,-0.0159 4373,0.02858687,-0.00903554,0.00655283,-0.01395401,0.00632725,0.205229 68,0.00002052,0.57250064,-0.00044020,-0.00000004,0.00020170,0.00047169 ,-0.00001954,-0.00041929,0.00001509,-0.00001753,0.00002985,0.00000651, -0.00021534,0.00051851,0.00047176,0.00001956,-0.00041930,0.00000651,0. 00021533,0.00051848,0.00001504,0.00001753,0.00002984,0.00072941,0.0000 0014,-0.00064642,0.06559819,-0.00000004,-0.00004821,0.00000002,0.00020 950,0.00028932,0.00000412,-0.00019790,0.00002875,-0.00007741,0.0002237 9,0.00009228,-0.00014372,-0.00020946,0.00028928,-0.00000421,-0.0002238 1,0.00009228,0.00014383,0.00019790,0.00002879,0.00007741,0.00000012,-0 .00048689,-0.00000007,0.00000049,0.06017126,0.00020170,0.00000002,-0.0 0001701,0.00047641,0.00010965,-0.00030037,-0.00005445,-0.00000521,0.00 021811,-0.00040712,0.00017866,0.00015462,0.00047642,-0.00010955,-0.000 30037,-0.00040709,-0.00017874,0.00015462,-0.00005445,0.00000519,0.0002 1811,0.00017485,0.00000001,0.00042363,0.11028310,0.00001099,0.30666996 ,0.00047173,0.00020950,0.00047640,-0.04817280,-0.02664173,-0.00422095, 0.00198026,-0.00041570,-0.00185514,0.00458124,-0.00004976,-0.00159354, 0.09775949,-0.04199558,-0.00484913,-0.01635043,-0.00176285,0.00402906, -0.01122314,0.00092680,0.00573446,-0.02700617,0.07801730,-0.00494142,- 0.00073055,-0.00828639,-0.00332549,0.11688902,-0.00001953,0.00028932,0 .00010965,-0.02664173,-0.01616240,-0.00030235,0.00145841,0.00060865,-0 .00092834,0.00310772,0.00018727,-0.00100358,0.04202405,-0.04346815,-0. 00117368,-0.00595075,-0.00065340,0.00162907,-0.01193278,0.00071567,0.0 0517386,0.00117800,0.02606763,-0.00671248,0.00035362,0.00154294,0.0011 4146,-0.04020570,0.67243102,-0.00041930,0.00000412,-0.00030037,-0.0042 2095,-0.00030234,-0.00017151,-0.00022421,0.00004920,0.00005557,-0.0001 2394,0.00003807,0.00027267,-0.00484935,0.00117269,-0.03328853,0.017341 70,0.00015469,-0.00356579,-0.00476540,-0.00025331,0.00162054,-0.003879 80,0.00153653,0.00055804,-0.01027838,-0.02913264,-0.00992727,0.1384669 1,0.01966883,0.60590731,0.00001508,-0.00019790,-0.00005444,0.00198026, 0.00145841,-0.00022421,-0.00027610,-0.00004162,0.00006223,-0.00030833, -0.00003359,0.00011350,-0.01122537,0.01193038,-0.00476544,0.00128015,0 .00039810,0.00002672,0.00060120,-0.00023613,-0.00064955,-0.00136450,-0 .00217969,0.00198157,-0.00331612,0.00061695,0.00189116,-0.06221628,0.0 8715182,-0.04631655,0.06884132,-0.00001753,0.00002875,-0.00000521,-0.0 0041570,0.00060866,0.00004920,-0.00004162,-0.00000751,-0.00000725,0.00 002977,-0.00004569,0.00003430,-0.00092921,0.00071789,0.00025235,0.0001 9958,-0.00000618,-0.00037439,0.00023620,0.00025958,-0.00003025,0.00040 307,-0.00008949,-0.00039356,-0.00041185,0.00127311,-0.00005372,0.07576 097,-0.25294781,0.09710843,-0.08308671,0.27012406,0.00002986,-0.000077 41,0.00021811,-0.00185515,-0.00092835,0.00005557,0.00006223,-0.0000072 5,-0.00004438,0.00024796,-0.00000649,-0.00010784,0.00573550,-0.0051727 0,0.00162054,-0.00044896,-0.00030685,0.00031174,-0.00064955,0.00003012 ,0.00004215,0.00063761,0.00181791,-0.00068081,0.00183296,0.00028123,0. 00048592,-0.04689077,0.09685712,-0.10407101,0.04662594,-0.10597241,0.1 0399175,0.00000650,0.00022379,-0.00040712,0.00458122,0.00310771,-0.000 12394,-0.00030833,0.00002977,0.00024796,-0.00057980,-0.00002213,0.0001 1505,-0.01635197,0.00594758,0.01734173,-0.00272061,0.00018523,0.000405 33,0.00128027,-0.00019932,-0.00044902,0.00119072,-0.00769667,0.0027645 4,0.00450220,-0.00321877,-0.00307145,-0.02740152,0.00617614,-0.0341869 8,-0.00099147,-0.00155261,-0.01048328,0.04679159,-0.00021534,0.0000922 8,0.00017866,-0.00004975,0.00018727,0.00003807,-0.00003359,-0.00004569 ,-0.00000649,-0.00002213,0.00001715,0.00006457,0.00175968,-0.00065185, -0.00015119,-0.00018580,0.00008985,-0.00021251,-0.00039784,-0.00000630 ,0.00030676,0.00156618,0.00042603,-0.00172686,-0.00086375,-0.00422702, -0.00223188,-0.00214014,-0.05784020,-0.01461594,0.00215650,0.00388825, 0.02633554,0.00313337,0.05521723,0.00051851,-0.00014372,0.00015462,-0. 00159355,-0.00100358,0.00027267,0.00011350,0.00003430,-0.00010784,0.00 011505,0.00006457,-0.00004338,0.00402938,-0.00162826,-0.00356578,0.000 40529,0.00021259,0.00029024,0.00002664,0.00037439,0.00031174,-0.000778 10,0.00239359,0.00105665,-0.00124334,-0.00169421,0.00107089,-0.0435874 4,-0.01820941,-0.32855709,-0.00101282,-0.00180059,-0.00988705,0.042561 00,0.01987644,0.34668095,0.00047173,-0.00020946,0.00047643,0.09775958, 0.04202408,-0.00484935,-0.01122541,-0.00092920,0.00573551,-0.01635202, 0.00175970,0.00402937,-0.04818353,0.02663528,-0.00422099,0.00458184,0. 00005064,-0.00159376,0.00198047,0.00041597,-0.00185533,-0.02699020,-0. 07802800,-0.00494275,-0.00073210,0.00828592,-0.00332526,0.05174278,0.0 2082298,0.00886200,0.00019654,-0.00341866,-0.00053037,-0.00747420,-0.0 0073685,0.00169015,0.11687263,0.00001958,0.00028928,-0.00010956,-0.041 99561,-0.04346825,0.00117270,0.01193042,0.00071788,-0.00517270,0.00594 760,-0.00065185,-0.00162826,0.02663527,-0.01615166,0.00030148,-0.00310 682,0.00018665,0.00100326,-0.00145813,0.00060844,0.00092797,-0.0011887 3,0.02605168,0.00671146,-0.00035409,0.00154450,-0.00114211,-0.02080194 ,-0.05262777,0.00595977,-0.00089390,-0.00384729,-0.00277335,0.00412008 ,0.00132727,0.00005461,0.04009364,0.67244690,-0.00041929,-0.00000421,- 0.00030037,-0.00484910,-0.00117368,-0.03328859,-0.00476548,0.00025236, 0.00162055,0.01734176,-0.00015120,-0.00356578,-0.00422102,0.00030150,- 0.00017151,-0.00012393,-0.00003809,0.00027267,-0.00022420,-0.00004925, 0.00005557,-0.00387950,-0.00153732,0.00055803,-0.01028426,0.02913059,- 0.00992724,0.00886322,-0.00595802,0.01243658,-0.00337340,-0.00351958,0 .00054932,0.00061601,-0.00060934,0.00080519,0.13847018,-0.01964071,0.6 0590741,0.00000651,-0.00022381,-0.00040708,-0.01635045,-0.00595075,0.0 1734172,0.00128015,0.00019958,-0.00044896,-0.00272062,-0.00018580,0.00 040529,0.00458185,-0.00310683,-0.00012393,-0.00057981,0.00002201,0.000 11506,-0.00030833,-0.00002982,0.00024796,0.00118949,0.00769684,0.00276 417,0.00450137,0.00322053,-0.00307190,-0.00747354,-0.00412186,0.000615 89,-0.00006887,0.00002370,-0.00007726,0.00143943,-0.00000692,0.0006856 7,-0.02740057,-0.00617002,-0.03418932,0.04679272,0.00021533,0.00009228 ,-0.00017874,-0.00176286,-0.00065341,0.00015469,0.00039810,-0.00000618 ,-0.00030685,0.00018523,0.00008985,0.00021260,0.00005064,0.00018665,-0 .00003809,0.00002201,0.00001716,-0.00006454,0.00003354,-0.00004569,0.0 0000654,-0.00156602,0.00042728,0.00172741,0.00086551,-0.00422620,0.002 23125,0.00073507,0.00132658,0.00060946,0.00030552,0.00018876,-0.000580 08,0.00000728,-0.00039209,-0.00076406,0.00214630,-0.05784107,0.0146094 5,-0.00313510,0.05521604,0.00051848,0.00014383,0.00015462,0.00402902,0 .00162907,-0.00356576,0.00002672,-0.00037439,0.00031175,0.00040533,-0. 00021251,0.00029025,-0.00159374,0.00100325,0.00027267,0.00011506,-0.00 006455,-0.00004338,0.00011351,-0.00003428,-0.00010784,-0.00077761,-0.0 0239374,0.00105665,-0.00124367,0.00169396,0.00107089,0.00169015,-0.000 05427,0.00080519,-0.00056876,0.00001561,0.00045324,0.00068552,0.000764 19,0.00010050,-0.04359053,0.01820100,-0.32855703,0.04256442,-0.0198682 7,0.34668093,0.00001504,0.00019790,-0.00005445,-0.01122318,-0.01193282 ,-0.00476542,0.00060120,0.00023620,-0.00064955,0.00128027,-0.00039785, 0.00002665,0.00198047,-0.00145813,-0.00022421,-0.00030833,0.00003354,0 .00011351,-0.00027612,0.00004157,0.00006223,-0.00136486,0.00217944,0.0 0198149,-0.00331607,-0.00061787,0.00189114,0.00019567,0.00089472,-0.00 337410,0.00037616,0.00057052,-0.00028581,-0.00006881,-0.00030557,-0.00 056876,-0.06218343,-0.08711322,-0.04629707,-0.00099134,-0.00215745,-0. 00101317,0.06880784,0.00001753,0.00002879,0.00000520,0.00092680,0.0007 1567,-0.00025331,-0.00023613,0.00025958,0.00003012,-0.00019932,-0.0000 0630,0.00037439,0.00041598,0.00060844,-0.00004925,-0.00002982,-0.00004 569,-0.00003428,0.00004157,-0.00000749,0.00000726,-0.00040332,-0.00008 913,0.00039396,0.00041093,0.00127307,0.00005410,0.00341948,-0.00384643 ,0.00351889,-0.00057017,-0.00132125,-0.00074178,-0.00002375,0.00018869 ,-0.00001573,-0.07572237,-0.25298027,-0.09711799,0.00155164,0.00388816 ,0.00180041,0.08304598,0.27015716,0.00002984,0.00007741,0.00021811,0.0 0573446,0.00517385,0.00162054,-0.00064955,-0.00003025,0.00004215,-0.00 044902,0.00030676,0.00031175,-0.00185533,0.00092797,0.00005557,0.00024 796,0.00000654,-0.00010784,0.00006223,0.00000726,-0.00004438,0.0006379 8,-0.00181778,-0.00068080,0.00183301,-0.00028086,0.00048592,-0.0005309 2,0.00277323,0.00054931,-0.00028596,0.00074172,0.00073549,-0.00007737, 0.00058007,0.00045324,-0.04687131,-0.09686683,-0.10407137,-0.01047799, -0.02633765,-0.00988712,0.04660467,0.10598207,0.10399217,0.00072941,0. 00000012,0.00017485,-0.02700615,0.00117804,-0.00387981,-0.00136450,0.0 0040307,0.00063761,0.00119072,0.00156617,-0.00077809,-0.02699020,-0.00 118869,-0.00387949,0.00118948,-0.00156603,-0.00077761,-0.00136486,-0.0 0040332,0.00063798,-0.01453772,0.00000489,0.00025013,-0.06778271,-0.00 000097,-0.10167759,-0.07304576,-0.07429511,-0.05264755,0.00647633,0.01 265009,0.00604909,-0.00389522,-0.00365805,-0.00136119,-0.07306409,0.07 433589,-0.05266461,-0.00389799,0.00365688,-0.00136072,0.00647549,-0.01 264501,0.00604730,0.27688778,0.00000011,-0.00048689,0.00000002,0.07801 731,0.02606764,0.00153653,-0.00217970,-0.00008948,0.00181791,-0.007696 69,0.00042604,0.00239359,-0.07802798,0.02605166,-0.00153729,0.00769682 ,0.00042727,-0.00239375,0.00217943,-0.00008913,-0.00181779,0.00000490, -0.06314477,0.00000005,-0.00000095,-0.05763724,-0.00001015,-0.01676934 ,-0.27562291,-0.08551644,-0.01677798,-0.01882382,-0.00875527,-0.010217 70,0.00172914,0.00224906,0.01681005,-0.27560444,0.08550549,0.01021662, 0.00173189,-0.00224932,0.01678307,-0.01882299,0.00875649,-0.00003797,0 .65388802,-0.00064642,-0.00000007,0.00042363,-0.00494138,-0.00671246,0 .00055803,0.00198157,-0.00039356,-0.00068080,0.00276452,-0.00172685,0. 00105665,-0.00494279,0.00671150,0.00055804,0.00276419,0.00172741,0.001 05665,0.00198149,0.00039396,-0.00068081,0.00025013,0.,0.00575192,-0.09 071279,-0.00000904,-0.29048040,-0.04746538,-0.09301110,-0.14232364,0.0 0655002,0.01395533,0.00632725,-0.01593798,-0.02859008,-0.00903556,-0.0 4748400,0.09300127,-0.14232341,-0.01594374,0.02858690,-0.00903555,0.00 655286,-0.01395407,0.00632725,0.20522971,0.00002086,0.57250075||0.0000 0002,-0.00000002,-0.00000912,0.00001165,0.00006681,0.00001854,-0.00000 406,0.00000864,-0.00000319,-0.00000504,0.00000907,0.00001257,0.0000115 0,-0.00006675,0.00001860,-0.00000504,-0.00000911,0.00001261,-0.0000040 0,-0.00000870,-0.00000324,-0.00004374,0.00000007,-0.00005228,-0.000000 03,-0.00000002,0.00000913,-0.00001147,-0.00006670,-0.00001857,0.000004 02,-0.00000870,0.00000323,0.00000502,-0.00000913,-0.00001262,-0.000011 51,0.00006668,-0.00001857,0.00000496,0.00000911,-0.00001257,0.00000402 ,0.00000866,0.00000321,0.00004369,0.00000007,0.00005226|||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:47:40 2014.