Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7524. 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\boatTS_OPTFREQ_6-31(2).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; ------------------- boatTS_OPTFREQ_6-31 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1009 -1.20948 0.17716 C 1.42007 0. -0.41184 C 1.1009 1.20948 0.17718 C -1.1009 1.20948 0.17719 C -1.42008 0. -0.41181 C -1.10089 -1.20948 0.1772 H 1.31961 -2.12717 -0.3396 H 1.60467 0.00001 -1.4747 H -1.60471 -0.00001 -1.47467 H -1.10997 -1.28692 1.24931 H -1.31962 -2.12717 -0.33954 H 1.11001 -1.28693 1.24927 H 1.11 1.28692 1.24929 H 1.31961 2.12717 -0.33957 H -1.31962 2.12717 -0.33957 H -1.10998 1.28693 1.2493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3826 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2018 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0757 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0749 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3826 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0788 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2018 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0749 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0757 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3826 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0757 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0749 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3826 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0788 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0749 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3472 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6508 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.0753 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.7321 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4846 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.5794 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0357 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.3375 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.3375 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3471 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0752 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.6509 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 90.4851 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 101.7319 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.5794 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3473 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.7322 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 90.4847 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.6508 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0753 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.5794 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.0357 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.3375 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.3375 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3471 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.485 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.7317 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.0752 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6509 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.5794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6372 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.3213 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6943 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.7358 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.5188 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5227 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0967 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.6512 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.6495 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.2529 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0008 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0985 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.2512 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.6381 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 33.5184 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -176.6948 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.3204 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -167.5231 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -17.7363 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -124.6495 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 120.0985 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -120.0966 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.253 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 124.6513 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0009 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.2511 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6372 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.3213 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 176.6944 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 17.7359 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -33.5189 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 167.5226 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.638 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 33.5184 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6945 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.3205 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5231 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.7361 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 6 0 1.100901 -1.209479 0.177164 2 6 0 1.420072 0.000004 -0.411843 3 6 0 1.100897 1.209479 0.177178 4 6 0 -1.100896 1.209480 0.177188 5 6 0 -1.420081 -0.000004 -0.411811 6 6 0 -1.100894 -1.209479 0.177203 7 1 0 1.319609 -2.127168 -0.339597 8 1 0 1.604674 0.000011 -1.474704 9 1 0 -1.604708 -0.000012 -1.474668 10 1 0 -1.109974 -1.286916 1.249313 11 1 0 -1.319615 -2.127175 -0.339537 12 1 0 1.110012 -1.286933 1.249272 13 1 0 1.110002 1.286916 1.249288 14 1 0 1.319610 2.127175 -0.339566 15 1 0 -1.319619 2.127167 -0.339568 16 1 0 -1.109984 1.286934 1.249296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382624 0.000000 3 C 2.418958 1.382624 0.000000 4 C 3.270974 2.857458 2.201793 0.000000 5 C 2.857459 2.840153 2.857462 1.382624 0.000000 6 C 2.201795 2.857462 3.270969 2.418958 1.382623 7 H 1.075652 2.130768 3.383504 4.154411 3.469286 8 H 2.108393 1.078773 2.108392 3.392885 3.206070 9 H 3.392886 3.206070 3.392899 2.108393 1.078773 10 H 2.458347 3.288881 3.502772 2.716896 2.124063 11 H 2.639705 3.469294 4.154411 3.383505 2.130768 12 H 1.074941 2.124064 2.716899 3.502793 3.288884 13 H 2.716895 2.124063 1.074941 2.458347 3.288881 14 H 3.383505 2.130768 1.075651 2.639706 3.469297 15 H 4.154412 3.469287 2.639711 1.075651 2.130767 16 H 3.502794 3.288884 2.458339 1.074941 2.124064 6 7 8 9 10 6 C 0.000000 7 H 2.639710 0.000000 8 H 3.392898 2.427884 0.000000 9 H 2.108392 3.790093 3.209381 0.000000 10 H 1.074941 3.022173 4.055338 3.053024 0.000000 11 H 1.075652 2.639225 3.790118 2.427884 1.809538 12 H 2.458340 1.809538 3.053025 4.055332 2.219986 13 H 3.502772 3.771532 3.053024 4.055338 3.398957 14 H 4.154413 4.254342 2.427885 3.790121 4.481454 15 H 3.383504 5.006485 3.790094 2.427883 3.771532 16 H 2.716899 4.481473 4.055332 3.053025 2.573851 11 12 13 14 15 11 H 0.000000 12 H 3.022153 0.000000 13 H 4.481453 2.573849 0.000000 14 H 5.006496 3.771534 1.809538 0.000000 15 H 4.254342 4.481473 3.022175 2.639229 0.000000 16 H 3.771535 3.398997 2.219987 3.022154 1.809537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100901 -1.209479 0.177164 2 6 0 1.420072 0.000004 -0.411843 3 6 0 1.100897 1.209479 0.177178 4 6 0 -1.100896 1.209480 0.177188 5 6 0 -1.420081 -0.000004 -0.411811 6 6 0 -1.100894 -1.209479 0.177203 7 1 0 1.319609 -2.127168 -0.339597 8 1 0 1.604674 0.000011 -1.474704 9 1 0 -1.604708 -0.000012 -1.474668 10 1 0 -1.109974 -1.286916 1.249313 11 1 0 -1.319615 -2.127175 -0.339537 12 1 0 1.110012 -1.286933 1.249272 13 1 0 1.110002 1.286916 1.249288 14 1 0 1.319610 2.127175 -0.339566 15 1 0 -1.319619 2.127167 -0.339568 16 1 0 -1.109984 1.286934 1.249296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5185427 3.5979625 2.3088816 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 226.7730612304 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= 2.85D-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) = -234.541723620 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0090 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= 1.08D+02 8.37D+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= 1.28D+01 7.66D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.06D-01 7.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-04 2.76D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.99D-08 6.01D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.72D-11 1.71D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 68.41 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 -- -10.18014 -10.18014 -10.18013 -10.18013 -10.16849 Alpha occ. eigenvalues -- -10.16847 -0.79983 -0.76141 -0.68702 -0.64131 Alpha occ. eigenvalues -- -0.56529 -0.52805 -0.47972 -0.45244 -0.43790 Alpha occ. eigenvalues -- -0.40148 -0.37975 -0.36965 -0.35491 -0.34236 Alpha occ. eigenvalues -- -0.33566 -0.22805 -0.21386 Alpha virt. eigenvalues -- 0.00481 0.00991 0.09910 0.11863 0.13301 Alpha virt. eigenvalues -- 0.13875 0.14367 0.18069 0.19111 0.19577 Alpha virt. eigenvalues -- 0.20010 0.23656 0.23975 0.27025 0.33245 Alpha virt. eigenvalues -- 0.36663 0.41308 0.48224 0.50260 0.54501 Alpha virt. eigenvalues -- 0.55274 0.55741 0.58206 0.61098 0.61953 Alpha virt. eigenvalues -- 0.64709 0.64944 0.67550 0.70991 0.73147 Alpha virt. eigenvalues -- 0.78519 0.80153 0.84442 0.86151 0.88069 Alpha virt. eigenvalues -- 0.88365 0.89108 0.90583 0.91758 0.93689 Alpha virt. eigenvalues -- 0.95167 0.96636 0.99147 1.02656 1.10167 Alpha virt. eigenvalues -- 1.14202 1.22005 1.22530 1.28288 1.42835 Alpha virt. eigenvalues -- 1.52859 1.53444 1.53934 1.61172 1.64985 Alpha virt. eigenvalues -- 1.74017 1.78718 1.81534 1.87265 1.90214 Alpha virt. eigenvalues -- 1.97207 2.03153 2.06682 2.06969 2.07397 Alpha virt. eigenvalues -- 2.08642 2.14850 2.19775 2.27146 2.27506 Alpha virt. eigenvalues -- 2.31525 2.33279 2.37606 2.52690 2.53294 Alpha virt. eigenvalues -- 2.58211 2.60051 2.77186 2.82509 2.87390 Alpha virt. eigenvalues -- 2.91969 4.13194 4.27693 4.30741 4.39204 Alpha virt. eigenvalues -- 4.43157 4.53841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088256 0.573230 -0.042988 -0.022484 -0.023836 0.107991 2 C 0.573230 4.708195 0.573230 -0.023836 -0.041968 -0.023836 3 C -0.042988 0.573230 5.088255 0.107992 -0.023836 -0.022484 4 C -0.022484 -0.023836 0.107992 5.088257 0.573230 -0.042988 5 C -0.023836 -0.041968 -0.023836 0.573230 4.708196 0.573231 6 C 0.107991 -0.023836 -0.022484 -0.042988 0.573231 5.088255 7 H 0.366175 -0.026072 0.005609 0.000222 0.000359 -0.007261 8 H -0.055753 0.379272 -0.055753 0.000372 -0.001164 0.000372 9 H 0.000372 -0.001164 0.000372 -0.055753 0.379272 -0.055753 10 H -0.012871 -0.001461 0.001250 -0.009770 -0.035479 0.372014 11 H -0.007262 0.000359 0.000222 0.005609 -0.026072 0.366175 12 H 0.372014 -0.035479 -0.009770 0.001250 -0.001461 -0.012871 13 H -0.009770 -0.035479 0.372014 -0.012871 -0.001461 0.001250 14 H 0.005609 -0.026072 0.366175 -0.007262 0.000359 0.000222 15 H 0.000222 0.000359 -0.007261 0.366175 -0.026072 0.005609 16 H 0.001250 -0.001461 -0.012871 0.372014 -0.035479 -0.009770 7 8 9 10 11 12 1 C 0.366175 -0.055753 0.000372 -0.012871 -0.007262 0.372014 2 C -0.026072 0.379272 -0.001164 -0.001461 0.000359 -0.035479 3 C 0.005609 -0.055753 0.000372 0.001250 0.000222 -0.009770 4 C 0.000222 0.000372 -0.055753 -0.009770 0.005609 0.001250 5 C 0.000359 -0.001164 0.379272 -0.035479 -0.026072 -0.001461 6 C -0.007261 0.000372 -0.055753 0.372014 0.366175 -0.012871 7 H 0.567535 -0.007477 0.000062 0.000901 -0.001579 -0.042551 8 H -0.007477 0.618740 -0.000351 -0.000057 0.000062 0.006125 9 H 0.000062 -0.000351 0.618740 0.006125 -0.007477 -0.000057 10 H 0.000901 -0.000057 0.006125 0.574702 -0.042551 -0.004073 11 H -0.001579 0.000062 -0.007477 -0.042551 0.567534 0.000901 12 H -0.042551 0.006125 -0.000057 -0.004073 0.000901 0.574701 13 H -0.000048 0.006125 -0.000057 -0.000177 -0.000009 0.005290 14 H -0.000234 -0.007477 0.000062 -0.000009 -0.000002 -0.000048 15 H -0.000002 0.000062 -0.007477 -0.000048 -0.000234 -0.000009 16 H -0.000009 -0.000057 0.006125 0.005290 -0.000048 -0.000177 13 14 15 16 1 C -0.009770 0.005609 0.000222 0.001250 2 C -0.035479 -0.026072 0.000359 -0.001461 3 C 0.372014 0.366175 -0.007261 -0.012871 4 C -0.012871 -0.007262 0.366175 0.372014 5 C -0.001461 0.000359 -0.026072 -0.035479 6 C 0.001250 0.000222 0.005609 -0.009770 7 H -0.000048 -0.000234 -0.000002 -0.000009 8 H 0.006125 -0.007477 0.000062 -0.000057 9 H -0.000057 0.000062 -0.007477 0.006125 10 H -0.000177 -0.000009 -0.000048 0.005290 11 H -0.000009 -0.000002 -0.000234 -0.000048 12 H 0.005290 -0.000048 -0.000009 -0.000177 13 H 0.574702 -0.042551 0.000901 -0.004073 14 H -0.042551 0.567534 -0.001579 0.000901 15 H 0.000901 -0.001579 0.567535 -0.042551 16 H -0.004073 0.000901 -0.042551 0.574702 Mulliken charges: 1 1 C -0.340156 2 C -0.017819 3 C -0.340155 4 C -0.340156 5 C -0.017819 6 C -0.340155 7 H 0.144370 8 H 0.116962 9 H 0.116962 10 H 0.146214 11 H 0.144371 12 H 0.146214 13 H 0.146214 14 H 0.144371 15 H 0.144370 16 H 0.146214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049571 2 C 0.099142 3 C -0.049571 4 C -0.049571 5 C 0.099142 6 C -0.049571 APT charges: 1 1 C 0.074267 2 C -0.119202 3 C 0.074270 4 C 0.074267 5 C -0.119202 6 C 0.074270 7 H -0.006823 8 H 0.006254 9 H 0.006253 10 H -0.010971 11 H -0.006823 12 H -0.010971 13 H -0.010971 14 H -0.006823 15 H -0.006824 16 H -0.010971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056473 2 C -0.112949 3 C 0.056476 4 C 0.056473 5 C -0.112949 6 C 0.056476 Electronic spatial extent (au): = 598.5727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0536 Tot= 0.0536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3117 YY= -35.5885 ZZ= -35.5140 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5070 YY= 2.2162 ZZ= 2.2907 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.1488 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4717 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.6390 YYYY= -313.7151 ZZZZ= -93.6424 XXXY= 0.0001 XXXZ= 0.0022 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0016 ZZZY= 0.0000 XXYY= -117.9605 XXZZ= -78.0923 YYZZ= -69.0057 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.0001 N-N= 2.267730612304D+02 E-N=-9.958978423202D+02 KE= 2.324402889305D+02 Exact polarizability: 71.831 0.000 79.329 0.000 0.000 54.074 Approx polarizability: 122.911 0.000 136.993 0.000 0.000 79.689 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 6 -0.002714759 -0.002098393 -0.001146585 2 6 0.002901788 -0.000000456 0.001040705 3 6 -0.002714978 0.002098704 -0.001146707 4 6 0.002714808 0.002098360 -0.001146572 5 6 -0.002901757 0.000000405 0.001040680 6 6 0.002714834 -0.002098845 -0.001146734 7 1 0.001585272 -0.007178587 -0.003557513 8 1 0.001426942 0.000000018 -0.008450088 9 1 -0.001427107 -0.000000006 -0.008450072 10 1 0.000059990 -0.000675645 0.008408787 11 1 -0.001585447 -0.007178622 -0.003557362 12 1 -0.000059572 -0.000675675 0.008408790 13 1 -0.000059785 0.000675633 0.008408849 14 1 0.001585270 0.007178723 -0.003557481 15 1 -0.001585276 0.007178698 -0.003557544 16 1 0.000059777 0.000675688 0.008408847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450088 RMS 0.004004490 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010784622 RMS 0.003647919 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 --- -0.03480 0.00242 0.00749 0.00897 0.01333 Eigenvalues --- 0.01508 0.02452 0.02513 0.03047 0.03159 Eigenvalues --- 0.03825 0.03936 0.04190 0.04888 0.05384 Eigenvalues --- 0.05402 0.05526 0.05555 0.05659 0.05929 Eigenvalues --- 0.06651 0.07035 0.07648 0.10735 0.10990 Eigenvalues --- 0.12256 0.13297 0.18243 0.37276 0.37508 Eigenvalues --- 0.38067 0.38209 0.38404 0.38531 0.38539 Eigenvalues --- 0.38598 0.38602 0.38889 0.40521 0.46020 Eigenvalues --- 0.46129 0.54674 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D36 D41 1 0.57479 -0.57479 -0.11912 0.11912 0.11911 D20 D35 D5 D38 D17 1 -0.11911 0.11705 -0.11705 0.11705 -0.11705 RFO step: Lambda0=3.639588630D-13 Lambda=-2.66276624D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01292790 RMS(Int)= 0.00002232 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 0.01078 0.00000 0.01923 0.01923 2.63201 R2 4.16079 0.00098 0.00000 0.01165 0.01165 4.17244 R3 2.03269 0.00816 0.00000 0.02057 0.02057 2.05326 R4 2.03134 0.00843 0.00000 0.02157 0.02157 2.05291 R5 2.61278 0.01078 0.00000 0.01923 0.01923 2.63201 R6 2.03859 0.00857 0.00000 0.02236 0.02236 2.06095 R7 4.16079 0.00097 0.00000 0.01165 0.01165 4.17244 R8 2.03134 0.00843 0.00000 0.02157 0.02157 2.05291 R9 2.03269 0.00816 0.00000 0.02057 0.02057 2.05326 R10 2.61278 0.01078 0.00000 0.01923 0.01923 2.63201 R11 2.03269 0.00816 0.00000 0.02057 0.02057 2.05326 R12 2.03134 0.00843 0.00000 0.02157 0.02157 2.05291 R13 2.61278 0.01078 0.00000 0.01923 0.01923 2.63201 R14 2.03859 0.00857 0.00000 0.02236 0.02236 2.06095 R15 2.03134 0.00843 0.00000 0.02157 0.02157 2.05291 R16 2.03269 0.00816 0.00000 0.02057 0.02057 2.05326 A1 1.80375 -0.00025 0.00000 0.00192 0.00190 1.80565 A2 2.08830 0.00031 0.00000 0.00147 0.00146 2.08976 A3 2.07826 -0.00004 0.00000 -0.00203 -0.00203 2.07623 A4 1.77556 0.00010 0.00000 0.00328 0.00328 1.77884 A5 1.57925 -0.00008 0.00000 -0.00015 -0.00015 1.57911 A6 1.99979 -0.00017 0.00000 -0.00223 -0.00224 1.99755 A7 2.12993 0.00127 0.00000 0.00418 0.00417 2.13410 A8 2.04793 -0.00062 0.00000 -0.00306 -0.00306 2.04486 A9 2.04793 -0.00062 0.00000 -0.00306 -0.00306 2.04486 A10 1.80375 -0.00025 0.00000 0.00192 0.00190 1.80565 A11 2.07825 -0.00004 0.00000 -0.00203 -0.00203 2.07623 A12 2.08830 0.00031 0.00000 0.00147 0.00146 2.08976 A13 1.57926 -0.00008 0.00000 -0.00016 -0.00015 1.57911 A14 1.77556 0.00010 0.00000 0.00328 0.00328 1.77883 A15 1.99979 -0.00017 0.00000 -0.00223 -0.00224 1.99755 A16 1.80375 -0.00025 0.00000 0.00191 0.00190 1.80565 A17 1.77556 0.00010 0.00000 0.00327 0.00327 1.77884 A18 1.57926 -0.00008 0.00000 -0.00015 -0.00015 1.57911 A19 2.08830 0.00031 0.00000 0.00147 0.00146 2.08976 A20 2.07826 -0.00004 0.00000 -0.00203 -0.00203 2.07623 A21 1.99979 -0.00017 0.00000 -0.00223 -0.00224 1.99755 A22 2.12993 0.00127 0.00000 0.00418 0.00417 2.13410 A23 2.04793 -0.00062 0.00000 -0.00306 -0.00306 2.04486 A24 2.04793 -0.00062 0.00000 -0.00306 -0.00306 2.04486 A25 1.80375 -0.00025 0.00000 0.00192 0.00190 1.80565 A26 1.57926 -0.00008 0.00000 -0.00016 -0.00015 1.57911 A27 1.77555 0.00010 0.00000 0.00328 0.00328 1.77883 A28 2.07825 -0.00004 0.00000 -0.00203 -0.00203 2.07623 A29 2.08830 0.00031 0.00000 0.00147 0.00146 2.08976 A30 1.99979 -0.00017 0.00000 -0.00223 -0.00224 1.99755 D1 1.12813 -0.00018 0.00000 -0.00638 -0.00639 1.12175 D2 -1.64622 -0.00014 0.00000 0.00029 0.00028 -1.64593 D3 3.08390 -0.00009 0.00000 -0.00021 -0.00021 3.08368 D4 0.30955 -0.00005 0.00000 0.00646 0.00646 0.31601 D5 -0.58501 0.00008 0.00000 -0.00669 -0.00669 -0.59170 D6 2.92382 0.00012 0.00000 -0.00002 -0.00002 2.92380 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.09608 0.00010 0.00000 0.00186 0.00186 -2.09422 D9 2.17557 0.00028 0.00000 0.00384 0.00384 2.17941 D10 -2.17554 -0.00028 0.00000 -0.00385 -0.00385 -2.17940 D11 2.01154 -0.00018 0.00000 -0.00199 -0.00199 2.00956 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 2.09611 -0.00010 0.00000 -0.00187 -0.00187 2.09424 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 -2.01151 0.00018 0.00000 0.00197 0.00197 -2.00954 D16 -1.12815 0.00018 0.00000 0.00639 0.00639 -1.12175 D17 0.58501 -0.00008 0.00000 0.00669 0.00669 0.59170 D18 -3.08391 0.00009 0.00000 0.00021 0.00022 -3.08369 D19 1.64620 0.00014 0.00000 -0.00028 -0.00028 1.64592 D20 -2.92383 -0.00012 0.00000 0.00003 0.00002 -2.92381 D21 -0.30956 0.00005 0.00000 -0.00645 -0.00645 -0.31601 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 -2.17554 -0.00028 0.00000 -0.00385 -0.00385 -2.17940 D24 2.09611 -0.00010 0.00000 -0.00187 -0.00187 2.09424 D25 -2.09608 0.00010 0.00000 0.00186 0.00186 -2.09422 D26 2.01154 -0.00018 0.00000 -0.00199 -0.00199 2.00956 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 2.17558 0.00028 0.00000 0.00383 0.00384 2.17941 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 -2.01151 0.00018 0.00000 0.00197 0.00197 -2.00954 D31 1.12813 -0.00018 0.00000 -0.00638 -0.00638 1.12175 D32 -1.64622 -0.00014 0.00000 0.00029 0.00029 -1.64593 D33 3.08390 -0.00009 0.00000 -0.00021 -0.00022 3.08368 D34 0.30955 -0.00005 0.00000 0.00646 0.00646 0.31601 D35 -0.58502 0.00008 0.00000 -0.00669 -0.00669 -0.59170 D36 2.92382 0.00012 0.00000 -0.00002 -0.00002 2.92380 D37 -1.12815 0.00018 0.00000 0.00639 0.00639 -1.12175 D38 0.58501 -0.00008 0.00000 0.00669 0.00669 0.59170 D39 -3.08390 0.00009 0.00000 0.00021 0.00021 -3.08369 D40 1.64620 0.00014 0.00000 -0.00028 -0.00028 1.64592 D41 -2.92383 -0.00012 0.00000 0.00003 0.00002 -2.92381 D42 -0.30955 0.00005 0.00000 -0.00646 -0.00646 -0.31601 Item Value Threshold Converged? Maximum Force 0.010785 0.000450 NO RMS Force 0.003648 0.000300 NO Maximum Displacement 0.036350 0.001800 NO RMS Displacement 0.012930 0.001200 NO Predicted change in Energy=-1.340804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103984 -1.219784 0.176907 2 6 0 1.428082 0.000003 -0.412133 3 6 0 1.103980 1.219784 0.176914 4 6 0 -1.103980 1.219784 0.176931 5 6 0 -1.428091 -0.000003 -0.412101 6 6 0 -1.103976 -1.219784 0.176939 7 1 0 1.328393 -2.146403 -0.344225 8 1 0 1.614760 0.000006 -1.486644 9 1 0 -1.614793 -0.000007 -1.486608 10 1 0 -1.112990 -1.299614 1.260319 11 1 0 -1.328397 -2.146408 -0.344179 12 1 0 1.113027 -1.299622 1.260286 13 1 0 1.113019 1.299613 1.260294 14 1 0 1.328390 2.146408 -0.344209 15 1 0 -1.328401 2.146403 -0.344196 16 1 0 -1.112999 1.299623 1.260311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392798 0.000000 3 C 2.439568 1.392798 0.000000 4 C 3.290379 2.871620 2.207960 0.000000 5 C 2.871619 2.856172 2.871620 1.392798 0.000000 6 C 2.207960 2.871620 3.290375 2.439568 1.392798 7 H 1.086536 2.149792 3.413673 4.185601 3.494258 8 H 2.125131 1.090607 2.125131 3.412754 3.227008 9 H 3.412753 3.227008 3.412759 2.125131 1.090607 10 H 2.468832 3.308043 3.526484 2.742476 2.141323 11 H 2.654551 3.494263 4.185600 3.413674 2.149793 12 H 1.086354 2.141324 2.742478 3.526497 3.308046 13 H 2.742475 2.141323 1.086355 2.468832 3.308042 14 H 3.413673 2.149793 1.086536 2.654551 3.494263 15 H 4.185601 3.494259 2.654554 1.086536 2.149792 16 H 3.526498 3.308046 2.468830 1.086355 2.141324 6 7 8 9 10 6 C 0.000000 7 H 2.654553 0.000000 8 H 3.412759 2.448306 0.000000 9 H 2.125131 3.817643 3.229553 0.000000 10 H 1.086355 3.041704 4.083557 3.079999 0.000000 11 H 1.086536 2.656790 3.817656 2.448307 1.826985 12 H 2.468830 1.826985 3.079999 4.083556 2.226018 13 H 3.526484 3.807348 3.079999 4.083557 3.422148 14 H 4.185601 4.292811 2.448307 3.817656 4.517733 15 H 3.413673 5.048438 3.817643 2.448305 3.807348 16 H 2.742478 4.517745 4.083556 3.079999 2.599236 11 12 13 14 15 11 H 0.000000 12 H 3.041695 0.000000 13 H 4.517733 2.599235 0.000000 14 H 5.048444 3.807349 1.826985 0.000000 15 H 4.292811 4.517745 3.041705 2.656790 0.000000 16 H 3.807350 3.422173 2.226018 3.041695 1.826985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103987 -1.219781 0.177083 2 6 0 1.428082 0.000006 -0.411957 3 6 0 1.103978 1.219787 0.177090 4 6 0 -1.103983 1.219782 0.177108 5 6 0 -1.428091 -0.000006 -0.411925 6 6 0 -1.103974 -1.219787 0.177115 7 1 0 1.328397 -2.146400 -0.344049 8 1 0 1.614760 0.000010 -1.486468 9 1 0 -1.614793 -0.000010 -1.486432 10 1 0 -1.112988 -1.299616 1.260495 11 1 0 -1.328393 -2.146411 -0.344003 12 1 0 1.113030 -1.299620 1.260462 13 1 0 1.113016 1.299616 1.260470 14 1 0 1.328385 2.146411 -0.344033 15 1 0 -1.328405 2.146400 -0.344020 16 1 0 -1.113002 1.299621 1.260487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445590 3.5660633 2.2804870 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 225.1798472706 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= 2.98D-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\boatTS_OPTFREQ_6-31(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543090895 A.U. after 10 cycles NFock= 10 Conv=0.80D-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= 1.11D+02 8.43D+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= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.29D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.64 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 6 -0.000167231 -0.000031270 -0.000099201 2 6 0.000196942 -0.000000075 0.000140548 3 6 -0.000167212 0.000031292 -0.000099207 4 6 0.000167208 0.000031262 -0.000099194 5 6 -0.000196941 0.000000022 0.000140541 6 6 0.000167225 -0.000031306 -0.000099213 7 1 0.000075727 -0.000260612 -0.000122866 8 1 0.000032628 0.000000008 -0.000337560 9 1 -0.000032627 0.000000005 -0.000337563 10 1 -0.000015032 -0.000028171 0.000320596 11 1 -0.000075732 -0.000260589 -0.000122908 12 1 0.000015046 -0.000028117 0.000320603 13 1 0.000015039 0.000028178 0.000320613 14 1 0.000075722 0.000260615 -0.000122927 15 1 -0.000075725 0.000260639 -0.000122881 16 1 -0.000015037 0.000028121 0.000320618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337563 RMS 0.000162820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348680 RMS 0.000130451 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 --- -0.03641 0.00233 0.00722 0.00822 0.01311 Eigenvalues --- 0.01482 0.02385 0.02474 0.02990 0.03103 Eigenvalues --- 0.03787 0.03883 0.04157 0.04841 0.05285 Eigenvalues --- 0.05328 0.05481 0.05492 0.05598 0.05858 Eigenvalues --- 0.06504 0.06965 0.07556 0.10575 0.10823 Eigenvalues --- 0.12107 0.13133 0.17800 0.34814 0.35056 Eigenvalues --- 0.35644 0.35780 0.35978 0.36174 0.36196 Eigenvalues --- 0.36241 0.36262 0.36486 0.38017 0.43430 Eigenvalues --- 0.43674 0.51648 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D36 D41 1 -0.57599 0.57599 -0.11801 0.11801 0.11801 D20 D5 D35 D38 D17 1 -0.11801 -0.11576 0.11576 0.11576 -0.11576 RFO step: Lambda0=5.551115123D-16 Lambda=-4.35222256D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051015 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R2 4.17244 0.00004 0.00000 -0.00220 -0.00220 4.17024 R3 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R4 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R5 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R6 2.06095 0.00034 0.00000 0.00097 0.00097 2.06192 R7 4.17244 0.00004 0.00000 -0.00220 -0.00220 4.17024 R8 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R9 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R10 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R11 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R12 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R13 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R14 2.06095 0.00034 0.00000 0.00097 0.00097 2.06192 R15 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R16 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 A1 1.80565 0.00000 0.00000 0.00066 0.00066 1.80632 A2 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A3 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A4 1.77884 0.00001 0.00000 0.00059 0.00059 1.77942 A5 1.57911 0.00000 0.00000 0.00053 0.00053 1.57963 A6 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A7 2.13410 0.00004 0.00000 -0.00008 -0.00008 2.13401 A8 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A9 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A10 1.80565 0.00000 0.00000 0.00067 0.00066 1.80632 A11 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A12 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A13 1.57911 0.00000 0.00000 0.00052 0.00052 1.57963 A14 1.77883 0.00001 0.00000 0.00059 0.00059 1.77942 A15 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A16 1.80565 0.00000 0.00000 0.00066 0.00066 1.80632 A17 1.77884 0.00001 0.00000 0.00059 0.00059 1.77942 A18 1.57911 0.00000 0.00000 0.00053 0.00053 1.57963 A19 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A20 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A21 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A22 2.13410 0.00004 0.00000 -0.00008 -0.00008 2.13401 A23 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A24 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A25 1.80565 0.00000 0.00000 0.00066 0.00066 1.80632 A26 1.57911 0.00000 0.00000 0.00052 0.00052 1.57963 A27 1.77883 0.00001 0.00000 0.00059 0.00059 1.77942 A28 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A29 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A30 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 D1 1.12175 -0.00002 0.00000 -0.00136 -0.00136 1.12038 D2 -1.64593 0.00000 0.00000 0.00058 0.00058 -1.64535 D3 3.08368 0.00000 0.00000 -0.00024 -0.00024 3.08345 D4 0.31601 0.00002 0.00000 0.00171 0.00171 0.31771 D5 -0.59170 -0.00002 0.00000 -0.00227 -0.00227 -0.59398 D6 2.92380 0.00000 0.00000 -0.00033 -0.00033 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09422 0.00001 0.00000 0.00010 0.00010 -2.09413 D9 2.17941 0.00001 0.00000 0.00035 0.00035 2.17976 D10 -2.17940 -0.00001 0.00000 -0.00036 -0.00036 -2.17976 D11 2.00956 -0.00001 0.00000 -0.00026 -0.00026 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00954 0.00001 0.00000 0.00024 0.00024 -2.00930 D16 -1.12175 0.00002 0.00000 0.00137 0.00137 -1.12038 D17 0.59170 0.00002 0.00000 0.00228 0.00228 0.59398 D18 -3.08369 0.00000 0.00000 0.00024 0.00024 -3.08345 D19 1.64592 0.00000 0.00000 -0.00057 -0.00057 1.64535 D20 -2.92381 0.00000 0.00000 0.00034 0.00034 -2.92347 D21 -0.31601 -0.00002 0.00000 -0.00170 -0.00170 -0.31771 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -2.17940 -0.00001 0.00000 -0.00036 -0.00036 -2.17976 D24 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D25 -2.09422 0.00001 0.00000 0.00010 0.00010 -2.09412 D26 2.00956 -0.00001 0.00000 -0.00026 -0.00026 2.00930 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.17941 0.00001 0.00000 0.00035 0.00035 2.17976 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.00954 0.00001 0.00000 0.00024 0.00024 -2.00930 D31 1.12175 -0.00002 0.00000 -0.00136 -0.00136 1.12038 D32 -1.64593 0.00000 0.00000 0.00058 0.00058 -1.64535 D33 3.08368 0.00000 0.00000 -0.00024 -0.00024 3.08345 D34 0.31601 0.00002 0.00000 0.00171 0.00171 0.31771 D35 -0.59170 -0.00002 0.00000 -0.00227 -0.00227 -0.59398 D36 2.92380 0.00000 0.00000 -0.00033 -0.00033 2.92347 D37 -1.12175 0.00002 0.00000 0.00137 0.00137 -1.12038 D38 0.59170 0.00002 0.00000 0.00228 0.00228 0.59398 D39 -3.08369 0.00000 0.00000 0.00024 0.00024 -3.08345 D40 1.64592 0.00000 0.00000 -0.00057 -0.00057 1.64535 D41 -2.92381 0.00000 0.00000 0.00034 0.00034 -2.92347 D42 -0.31601 -0.00002 0.00000 -0.00170 -0.00170 -0.31771 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-2.176111D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0003 ! ! R2 R(1,6) 2.208 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0865 -DE/DX = 0.0003 ! ! R4 R(1,12) 1.0864 -DE/DX = 0.0003 ! ! R5 R(2,3) 1.3928 -DE/DX = 0.0003 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0003 ! ! R7 R(3,4) 2.208 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0864 -DE/DX = 0.0003 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0003 ! ! R10 R(4,5) 1.3928 -DE/DX = 0.0003 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0003 ! ! R12 R(4,16) 1.0864 -DE/DX = 0.0003 ! ! R13 R(5,6) 1.3928 -DE/DX = 0.0003 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0003 ! ! R15 R(6,10) 1.0864 -DE/DX = 0.0003 ! ! R16 R(6,11) 1.0865 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 103.4562 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7344 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9591 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9198 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4761 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4512 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2748 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1621 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1621 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4562 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9591 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.7345 -DE/DX = 0.0 ! ! A13 A(4,3,13) 90.4763 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.9197 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4512 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4562 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.9198 -DE/DX = 0.0 ! ! A18 A(3,4,16) 90.4761 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.7344 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9592 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4512 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2748 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1621 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1621 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4561 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4763 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9197 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9591 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7345 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4512 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2714 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3049 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6821 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9022 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5215 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9902 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8712 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8703 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.139 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0004 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9911 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0005 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1381 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2718 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 33.9019 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -176.6824 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3045 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -167.5218 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -18.1061 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.8703 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 119.9911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -119.9901 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1391 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 124.8713 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0005 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1381 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2714 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3049 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.6821 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 18.1058 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -33.9022 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 167.5215 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2718 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.9019 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6823 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3045 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5218 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103984 -1.219784 0.176907 2 6 0 1.428082 0.000003 -0.412133 3 6 0 1.103980 1.219784 0.176914 4 6 0 -1.103980 1.219784 0.176931 5 6 0 -1.428091 -0.000003 -0.412101 6 6 0 -1.103976 -1.219784 0.176939 7 1 0 1.328393 -2.146403 -0.344225 8 1 0 1.614760 0.000006 -1.486644 9 1 0 -1.614793 -0.000007 -1.486608 10 1 0 -1.112990 -1.299614 1.260319 11 1 0 -1.328397 -2.146408 -0.344179 12 1 0 1.113027 -1.299622 1.260286 13 1 0 1.113019 1.299613 1.260294 14 1 0 1.328390 2.146408 -0.344209 15 1 0 -1.328401 2.146403 -0.344196 16 1 0 -1.112999 1.299623 1.260311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392798 0.000000 3 C 2.439568 1.392798 0.000000 4 C 3.290379 2.871620 2.207960 0.000000 5 C 2.871619 2.856172 2.871620 1.392798 0.000000 6 C 2.207960 2.871620 3.290375 2.439568 1.392798 7 H 1.086536 2.149792 3.413673 4.185601 3.494258 8 H 2.125131 1.090607 2.125131 3.412754 3.227008 9 H 3.412753 3.227008 3.412759 2.125131 1.090607 10 H 2.468832 3.308043 3.526484 2.742476 2.141323 11 H 2.654551 3.494263 4.185600 3.413674 2.149793 12 H 1.086354 2.141324 2.742478 3.526497 3.308046 13 H 2.742475 2.141323 1.086355 2.468832 3.308042 14 H 3.413673 2.149793 1.086536 2.654551 3.494263 15 H 4.185601 3.494259 2.654554 1.086536 2.149792 16 H 3.526498 3.308046 2.468830 1.086355 2.141324 6 7 8 9 10 6 C 0.000000 7 H 2.654553 0.000000 8 H 3.412759 2.448306 0.000000 9 H 2.125131 3.817643 3.229553 0.000000 10 H 1.086355 3.041704 4.083557 3.079999 0.000000 11 H 1.086536 2.656790 3.817656 2.448307 1.826985 12 H 2.468830 1.826985 3.079999 4.083556 2.226018 13 H 3.526484 3.807348 3.079999 4.083557 3.422148 14 H 4.185601 4.292811 2.448307 3.817656 4.517733 15 H 3.413673 5.048438 3.817643 2.448305 3.807348 16 H 2.742478 4.517745 4.083556 3.079999 2.599236 11 12 13 14 15 11 H 0.000000 12 H 3.041695 0.000000 13 H 4.517733 2.599235 0.000000 14 H 5.048444 3.807349 1.826985 0.000000 15 H 4.292811 4.517745 3.041705 2.656790 0.000000 16 H 3.807350 3.422173 2.226018 3.041695 1.826985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103987 -1.219781 0.177083 2 6 0 1.428082 0.000006 -0.411957 3 6 0 1.103978 1.219787 0.177090 4 6 0 -1.103983 1.219782 0.177108 5 6 0 -1.428091 -0.000006 -0.411925 6 6 0 -1.103974 -1.219787 0.177115 7 1 0 1.328397 -2.146400 -0.344049 8 1 0 1.614760 0.000010 -1.486468 9 1 0 -1.614793 -0.000010 -1.486432 10 1 0 -1.112988 -1.299616 1.260495 11 1 0 -1.328393 -2.146411 -0.344003 12 1 0 1.113030 -1.299620 1.260462 13 1 0 1.113016 1.299616 1.260470 14 1 0 1.328385 2.146411 -0.344033 15 1 0 -1.328405 2.146400 -0.344020 16 1 0 -1.113002 1.299621 1.260487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445590 3.5660633 2.2804870 ********************************************************************** 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 -- -10.18426 -10.18426 -10.18425 -10.18425 -10.17251 Alpha occ. eigenvalues -- -10.17249 -0.79560 -0.75774 -0.68441 -0.63900 Alpha occ. eigenvalues -- -0.56267 -0.52560 -0.47627 -0.44931 -0.43530 Alpha occ. eigenvalues -- -0.39902 -0.37910 -0.36759 -0.35443 -0.34039 Alpha occ. eigenvalues -- -0.33411 -0.22839 -0.21290 Alpha virt. eigenvalues -- 0.00206 0.00819 0.09672 0.11592 0.12944 Alpha virt. eigenvalues -- 0.13502 0.14040 0.17744 0.18759 0.19122 Alpha virt. eigenvalues -- 0.19594 0.23240 0.23488 0.26891 0.32871 Alpha virt. eigenvalues -- 0.36278 0.40870 0.48498 0.49962 0.54624 Alpha virt. eigenvalues -- 0.55119 0.55838 0.58260 0.60934 0.62001 Alpha virt. eigenvalues -- 0.64544 0.64804 0.67157 0.70491 0.72802 Alpha virt. eigenvalues -- 0.78238 0.79595 0.83999 0.85437 0.87148 Alpha virt. eigenvalues -- 0.87728 0.88210 0.90018 0.91167 0.92673 Alpha virt. eigenvalues -- 0.94216 0.95519 0.98089 1.01481 1.09273 Alpha virt. eigenvalues -- 1.13658 1.21539 1.21907 1.27865 1.42535 Alpha virt. eigenvalues -- 1.52990 1.53070 1.53266 1.60674 1.64503 Alpha virt. eigenvalues -- 1.73599 1.78267 1.81227 1.86694 1.89398 Alpha virt. eigenvalues -- 1.96370 2.01951 2.05468 2.05907 2.06328 Alpha virt. eigenvalues -- 2.07110 2.13701 2.18081 2.25926 2.26075 Alpha virt. eigenvalues -- 2.30158 2.31424 2.35563 2.50997 2.51992 Alpha virt. eigenvalues -- 2.56724 2.58191 2.76073 2.81202 2.85218 Alpha virt. eigenvalues -- 2.89461 4.11823 4.27109 4.29121 4.38734 Alpha virt. eigenvalues -- 4.42751 4.53583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092423 0.566855 -0.042795 -0.021206 -0.023266 0.107537 2 C 0.566855 4.722715 0.566856 -0.023266 -0.041501 -0.023266 3 C -0.042795 0.566856 5.092423 0.107537 -0.023266 -0.021206 4 C -0.021206 -0.023266 0.107537 5.092424 0.566855 -0.042795 5 C -0.023266 -0.041501 -0.023266 0.566855 4.722715 0.566856 6 C 0.107537 -0.023266 -0.021206 -0.042795 0.566856 5.092422 7 H 0.364899 -0.025872 0.005223 0.000207 0.000372 -0.007156 8 H -0.054290 0.377181 -0.054290 0.000341 -0.001124 0.000341 9 H 0.000341 -0.001124 0.000341 -0.054290 0.377181 -0.054290 10 H -0.013050 -0.001343 0.001182 -0.008975 -0.035400 0.370522 11 H -0.007156 0.000372 0.000207 0.005223 -0.025872 0.364899 12 H 0.370522 -0.035400 -0.008975 0.001182 -0.001343 -0.013050 13 H -0.008975 -0.035400 0.370522 -0.013050 -0.001343 0.001182 14 H 0.005223 -0.025872 0.364899 -0.007156 0.000372 0.000207 15 H 0.000207 0.000372 -0.007156 0.364899 -0.025872 0.005223 16 H 0.001182 -0.001343 -0.013050 0.370522 -0.035400 -0.008975 7 8 9 10 11 12 1 C 0.364899 -0.054290 0.000341 -0.013050 -0.007156 0.370522 2 C -0.025872 0.377181 -0.001124 -0.001343 0.000372 -0.035400 3 C 0.005223 -0.054290 0.000341 0.001182 0.000207 -0.008975 4 C 0.000207 0.000341 -0.054290 -0.008975 0.005223 0.001182 5 C 0.000372 -0.001124 0.377181 -0.035400 -0.025872 -0.001343 6 C -0.007156 0.000341 -0.054290 0.370522 0.364899 -0.013050 7 H 0.567481 -0.007050 0.000054 0.000858 -0.001468 -0.041575 8 H -0.007050 0.617644 -0.000315 -0.000051 0.000054 0.005763 9 H 0.000054 -0.000315 0.617644 0.005763 -0.007050 -0.000051 10 H 0.000858 -0.000051 0.005763 0.575541 -0.041575 -0.003848 11 H -0.001468 0.000054 -0.007050 -0.041575 0.567481 0.000858 12 H -0.041575 0.005763 -0.000051 -0.003848 0.000858 0.575540 13 H -0.000053 0.005763 -0.000051 -0.000173 -0.000008 0.005016 14 H -0.000209 -0.007050 0.000054 -0.000008 -0.000002 -0.000053 15 H -0.000002 0.000054 -0.007050 -0.000053 -0.000209 -0.000008 16 H -0.000008 -0.000051 0.005763 0.005016 -0.000053 -0.000173 13 14 15 16 1 C -0.008975 0.005223 0.000207 0.001182 2 C -0.035400 -0.025872 0.000372 -0.001343 3 C 0.370522 0.364899 -0.007156 -0.013050 4 C -0.013050 -0.007156 0.364899 0.370522 5 C -0.001343 0.000372 -0.025872 -0.035400 6 C 0.001182 0.000207 0.005223 -0.008975 7 H -0.000053 -0.000209 -0.000002 -0.000008 8 H 0.005763 -0.007050 0.000054 -0.000051 9 H -0.000051 0.000054 -0.007050 0.005763 10 H -0.000173 -0.000008 -0.000053 0.005016 11 H -0.000008 -0.000002 -0.000209 -0.000053 12 H 0.005016 -0.000053 -0.000008 -0.000173 13 H 0.575541 -0.041575 0.000858 -0.003848 14 H -0.041575 0.567480 -0.001468 0.000858 15 H 0.000858 -0.001468 0.567481 -0.041575 16 H -0.003848 0.000858 -0.041575 0.575540 Mulliken charges: 1 1 C -0.338451 2 C -0.019965 3 C -0.338452 4 C -0.338452 5 C -0.019965 6 C -0.338451 7 H 0.144299 8 H 0.117080 9 H 0.117080 10 H 0.145594 11 H 0.144299 12 H 0.145595 13 H 0.145594 14 H 0.144299 15 H 0.144299 16 H 0.145595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048558 2 C 0.097116 3 C -0.048558 4 C -0.048558 5 C 0.097116 6 C -0.048558 APT charges: 1 1 C 0.080818 2 C -0.121466 3 C 0.080818 4 C 0.080817 5 C -0.121466 6 C 0.080819 7 H -0.008444 8 H 0.004200 9 H 0.004200 10 H -0.013741 11 H -0.008444 12 H -0.013741 13 H -0.013741 14 H -0.008444 15 H -0.008444 16 H -0.013741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058632 2 C -0.117265 3 C 0.058633 4 C 0.058632 5 C -0.117265 6 C 0.058633 Electronic spatial extent (au): = 605.4523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0602 Tot= 0.0602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4770 YY= -35.5689 ZZ= -35.6053 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5933 YY= 2.3149 ZZ= 2.2784 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.2109 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5348 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1648 YYYY= -318.9189 ZZZZ= -94.7906 XXXY= -0.0001 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0016 ZZZY= 0.0000 XXYY= -119.4629 XXZZ= -79.0130 YYZZ= -70.2210 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= -0.0001 N-N= 2.251798472706D+02 E-N=-9.925146374329D+02 KE= 2.321791804016D+02 Exact polarizability: 72.800 0.000 80.933 0.000 0.000 55.197 Approx polarizability: 124.878 0.000 140.156 0.000 0.000 81.583 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -530.1454 -26.9088 -7.7052 -0.0008 -0.0005 0.0003 Low frequencies --- 11.4421 132.4095 261.5837 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5619861 1.2065784 0.5201010 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 -- -530.1454 132.3457 261.5837 Red. masses -- 9.1468 2.2398 6.7710 Frc consts -- 1.5146 0.0231 0.2730 IR Inten -- 0.3449 0.0000 0.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.13 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.13 0.02 0.01 13 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.13 -0.02 0.01 14 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 15 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 16 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.13 -0.02 0.01 4 5 6 A A A Frequencies -- 338.9169 382.9543 399.8119 Red. masses -- 4.4878 2.0844 1.7214 Frc consts -- 0.3037 0.1801 0.1621 IR Inten -- 0.0000 5.9845 2.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.07 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.07 -0.10 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.07 -0.10 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.26 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.07 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.26 0.05 0.09 0.08 -0.37 -0.05 13 1 0.21 0.16 0.05 0.26 -0.05 0.09 0.08 0.37 -0.05 14 1 0.24 0.15 0.04 0.02 0.00 0.07 -0.02 -0.04 -0.28 15 1 0.24 -0.15 -0.04 0.02 0.00 -0.07 -0.02 0.04 0.28 16 1 0.21 -0.16 -0.05 0.26 0.05 -0.09 0.08 -0.37 0.05 7 8 9 A A A Frequencies -- 402.3563 435.4716 745.3720 Red. masses -- 2.0845 1.8316 1.4116 Frc consts -- 0.1988 0.2046 0.4621 IR Inten -- 0.1530 0.0646 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.11 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.11 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.33 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.33 0.04 0.22 -0.08 0.01 13 1 -0.17 0.19 -0.06 -0.11 -0.33 0.04 0.22 0.08 0.01 14 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 15 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 16 1 0.17 0.19 -0.06 0.11 -0.33 0.04 -0.22 0.08 0.01 10 11 12 A A A Frequencies -- 767.4127 780.9429 829.6307 Red. masses -- 1.4534 1.1060 1.0953 Frc consts -- 0.5043 0.3974 0.4442 IR Inten -- 39.3536 1.7182 23.1717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 14 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 15 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 16 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 14 15 A A A Frequencies -- 862.8025 958.9101 979.7312 Red. masses -- 1.1881 1.0645 1.2324 Frc consts -- 0.5211 0.5767 0.6969 IR Inten -- 0.0000 0.0000 2.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 -0.20 -0.17 0.17 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.05 0.22 -0.28 0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 -0.20 0.17 -0.17 -0.35 0.02 0.07 12 1 0.29 -0.16 0.05 0.22 0.28 -0.01 0.28 0.02 0.00 13 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 0.28 -0.02 0.00 14 1 0.30 0.08 0.17 0.20 -0.17 -0.17 0.35 -0.02 0.07 15 1 0.30 -0.08 -0.17 0.20 0.17 0.17 -0.35 -0.02 0.07 16 1 -0.29 0.16 0.05 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 16 17 18 A A A Frequencies -- 987.6762 1011.2446 1017.8266 Red. masses -- 1.0833 1.3876 1.2417 Frc consts -- 0.6227 0.8360 0.7579 IR Inten -- 0.0965 0.2660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 14 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 15 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 16 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 19 20 21 A A A Frequencies -- 1036.6297 1039.8561 1079.3263 Red. masses -- 1.4272 1.4021 1.3566 Frc consts -- 0.9036 0.8933 0.9311 IR Inten -- 0.1796 43.0889 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.24 -0.21 -0.13 0.18 -0.20 -0.13 -0.17 0.10 8 1 0.35 0.00 0.07 0.45 0.00 0.09 0.42 0.00 0.03 9 1 -0.35 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.21 0.07 -0.01 -0.31 0.04 0.03 11 1 -0.11 0.24 -0.21 -0.13 -0.18 0.20 0.13 -0.17 0.10 12 1 0.24 -0.08 0.00 0.21 -0.07 0.01 0.31 0.04 0.03 13 1 0.24 0.08 0.00 0.21 0.07 0.01 0.31 -0.04 0.03 14 1 0.11 -0.24 -0.21 -0.13 -0.18 -0.20 -0.13 0.17 0.10 15 1 -0.11 -0.24 -0.21 -0.13 0.18 0.20 0.13 0.17 0.10 16 1 -0.24 0.08 0.00 0.21 -0.07 -0.01 -0.31 -0.04 0.03 22 23 24 A A A Frequencies -- 1080.2004 1284.8918 1287.0133 Red. masses -- 1.3429 1.3750 2.1743 Frc consts -- 0.9232 1.3375 2.1219 IR Inten -- 6.6799 0.8168 0.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.36 0.09 0.02 0.17 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.36 -0.09 -0.02 -0.17 -0.21 0.04 0.04 0.43 -0.07 13 1 -0.36 0.09 -0.02 0.17 -0.21 -0.04 0.04 -0.43 -0.07 14 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 15 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 16 1 -0.36 -0.09 0.02 -0.17 -0.21 -0.04 0.04 0.43 0.07 25 26 27 A A A Frequencies -- 1294.1398 1305.1268 1447.3743 Red. masses -- 2.0246 1.2559 1.3196 Frc consts -- 1.9978 1.2604 1.6287 IR Inten -- 0.5807 0.0000 4.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.09 -0.02 -0.03 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.03 -0.09 0.02 -0.03 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.03 -0.09 0.02 0.03 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.03 -0.09 -0.02 0.03 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.40 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.40 0.00 10 1 -0.16 0.42 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.42 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 0.16 -0.42 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 14 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 15 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 16 1 -0.16 -0.42 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 28 29 30 A A A Frequencies -- 1459.6528 1542.1897 1556.3473 Red. masses -- 1.1868 1.3436 1.2947 Frc consts -- 1.4898 1.8827 1.8477 IR Inten -- 0.0000 0.3314 5.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 14 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 15 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 16 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 31 32 33 A A A Frequencies -- 1575.4505 1640.2150 3139.8427 Red. masses -- 1.8943 3.5058 1.0841 Frc consts -- 2.7702 5.5570 6.2972 IR Inten -- 0.2021 0.0000 8.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 14 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 15 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 16 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 34 35 36 A A A Frequencies -- 3143.0537 3152.1876 3156.1985 Red. masses -- 1.0855 1.0582 1.0617 Frc consts -- 6.3180 6.1950 6.2312 IR Inten -- 33.3144 0.0000 10.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 0.06 -0.25 -0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.13 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 0.02 -0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 0.06 0.25 0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 -0.02 0.39 13 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 0.02 0.39 14 1 0.02 0.09 -0.05 0.06 0.26 -0.16 0.06 0.25 -0.15 15 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 0.06 -0.25 0.15 16 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 -0.02 -0.39 37 38 39 A A A Frequencies -- 3161.5865 3167.2351 3230.6994 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.2146 6.2634 6.8667 IR Inten -- 31.4562 4.9878 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.07 -0.29 -0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 0.11 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 -0.01 0.02 -0.36 0.00 -0.03 0.31 11 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 0.08 0.33 0.19 12 1 0.00 -0.02 0.36 0.01 0.02 -0.36 0.00 0.03 -0.31 13 1 0.00 -0.02 -0.36 0.01 -0.02 -0.36 0.00 0.03 0.31 14 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 15 1 0.07 -0.29 0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 16 1 0.00 -0.02 -0.36 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 40 41 42 A A A Frequencies -- 3231.8006 3242.0036 3245.7842 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8654 6.9039 6.9168 IR Inten -- 1.1775 14.4237 48.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 14 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 15 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 16 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.05631 506.08782 791.38413 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.17114 0.10945 Rotational constants (GHZ): 4.44456 3.56606 2.28049 1 imaginary frequencies ignored. Zero-point vibrational energy 369609.0 (Joules/Mol) 88.33867 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.42 376.36 487.63 550.99 575.24 (Kelvin) 578.90 626.55 1072.42 1104.13 1123.60 1193.65 1241.38 1379.66 1409.61 1421.04 1454.95 1464.42 1491.48 1496.12 1552.91 1554.17 1848.67 1851.72 1861.98 1877.78 2082.45 2100.11 2218.86 2239.23 2266.72 2359.90 4517.53 4522.15 4535.29 4541.06 4548.81 4556.94 4648.25 4649.83 4664.51 4669.95 Zero-point correction= 0.140777 (Hartree/Particle) Thermal correction to Energy= 0.147129 Thermal correction to Enthalpy= 0.148073 Thermal correction to Gibbs Free Energy= 0.111344 Sum of electronic and zero-point Energies= -234.402314 Sum of electronic and thermal Energies= -234.395962 Sum of electronic and thermal Enthalpies= -234.395018 Sum of electronic and thermal Free Energies= -234.431747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.325 24.569 77.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.547 18.607 11.586 Vibration 1 0.612 1.921 2.912 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.766 1.471 0.963 Vibration 6 0.768 1.465 0.954 Vibration 7 0.796 1.393 0.841 Q Log10(Q) Ln(Q) Total Bot 0.610430D-51 -51.214364 -117.925432 Total V=0 0.345342D+14 13.538250 31.172972 Vib (Bot) 0.144675D-63 -63.839608 -146.996130 Vib (Bot) 1 0.153949D+01 0.187376 0.431450 Vib (Bot) 2 0.741943D+00 -0.129630 -0.298483 Vib (Bot) 3 0.548252D+00 -0.261019 -0.601020 Vib (Bot) 4 0.471156D+00 -0.326835 -0.752566 Vib (Bot) 5 0.445862D+00 -0.350800 -0.807746 Vib (Bot) 6 0.442216D+00 -0.354365 -0.815956 Vib (Bot) 7 0.398401D+00 -0.399679 -0.920295 Vib (V=0) 0.818476D+01 0.913006 2.102274 Vib (V=0) 1 0.211865D+01 0.326059 0.750778 Vib (V=0) 2 0.139469D+01 0.144479 0.332676 Vib (V=0) 3 0.124201D+01 0.094126 0.216732 Vib (V=0) 4 0.118701D+01 0.074456 0.171441 Vib (V=0) 5 0.116992D+01 0.068156 0.156935 Vib (V=0) 6 0.116750D+01 0.067257 0.154864 Vib (V=0) 7 0.113932D+01 0.056644 0.130427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144360D+06 5.159446 11.880064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167231 -0.000031270 -0.000099201 2 6 0.000196942 -0.000000075 0.000140548 3 6 -0.000167212 0.000031292 -0.000099207 4 6 0.000167208 0.000031262 -0.000099194 5 6 -0.000196941 0.000000022 0.000140541 6 6 0.000167225 -0.000031306 -0.000099213 7 1 0.000075727 -0.000260612 -0.000122866 8 1 0.000032628 0.000000008 -0.000337560 9 1 -0.000032627 0.000000005 -0.000337563 10 1 -0.000015032 -0.000028171 0.000320596 11 1 -0.000075732 -0.000260589 -0.000122908 12 1 0.000015046 -0.000028117 0.000320603 13 1 0.000015039 0.000028178 0.000320613 14 1 0.000075722 0.000260615 -0.000122927 15 1 -0.000075725 0.000260639 -0.000122881 16 1 -0.000015037 0.000028121 0.000320618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337563 RMS 0.000162820 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||bo atTS_OPTFREQ_6-31||0,1|C,1.1039839739,-1.2197836634,0.176906901|C,1.42 8081549,0.0000026094,-0.4121329289|C,1.1039803282,1.2197842029,0.17691 41839|C,-1.1039800962,1.2197837633,0.1769313944|C,-1.4280908078,-0.000 0028473,-0.4121006171|C,-1.103976339,-1.219784339,0.1769393497|H,1.328 3926114,-2.1464029068,-0.344224844|H,1.6147596163,0.0000061702,-1.4866 442938|H,-1.6147930781,-0.0000066631,-1.4866077944|H,-1.112990317,-1.2 996136823,1.2603193449|H,-1.3283971903,-2.1464082066,-0.3441788336|H,1 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:28:11 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\boatTS_OPTFREQ_6-31(2).chk" ------------------- boatTS_OPTFREQ_6-31 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1039839739,-1.2197836634,0.176906901 C,0,1.428081549,0.0000026094,-0.4121329289 C,0,1.1039803282,1.2197842029,0.1769141839 C,0,-1.1039800962,1.2197837633,0.1769313944 C,0,-1.4280908078,-0.0000028473,-0.4121006171 C,0,-1.103976339,-1.219784339,0.1769393497 H,0,1.3283926114,-2.1464029068,-0.344224844 H,0,1.6147596163,0.0000061702,-1.4866442938 H,0,-1.6147930781,-0.0000066631,-1.4866077944 H,0,-1.112990317,-1.2996136823,1.2603193449 H,0,-1.3283971903,-2.1464082066,-0.3441788336 H,0,1.1130273509,-1.2996219976,1.2602859348 H,0,1.1130185775,1.2996133998,1.260293991 H,0,1.3283898131,2.1464081056,-0.3442088719 H,0,-1.3284006262,2.146402669,-0.3441958444 H,0,-1.1129990956,1.299622806,1.2603105984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.208 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.208 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0864 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4562 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7344 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9591 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9198 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4761 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4512 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2748 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1621 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1621 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4562 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9591 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 119.7345 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 90.4763 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 101.9197 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4512 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4562 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.9198 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 90.4761 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.7344 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.9592 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4512 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2748 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1621 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1621 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4561 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4763 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9197 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9591 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7345 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4512 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2714 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.3049 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6821 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1058 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.9022 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5215 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9902 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8712 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8703 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.139 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9911 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0005 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1381 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2718 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 33.9019 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -176.6824 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.3045 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -167.5218 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -18.1061 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -124.8703 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 119.9911 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -119.9901 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.1391 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0005 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 124.8713 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0005 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.1381 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2714 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.3049 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 176.6821 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 18.1058 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -33.9022 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 167.5215 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2718 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 33.9019 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6823 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.3045 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5218 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103984 -1.219784 0.176907 2 6 0 1.428082 0.000003 -0.412133 3 6 0 1.103980 1.219784 0.176914 4 6 0 -1.103980 1.219784 0.176931 5 6 0 -1.428091 -0.000003 -0.412101 6 6 0 -1.103976 -1.219784 0.176939 7 1 0 1.328393 -2.146403 -0.344225 8 1 0 1.614760 0.000006 -1.486644 9 1 0 -1.614793 -0.000007 -1.486608 10 1 0 -1.112990 -1.299614 1.260319 11 1 0 -1.328397 -2.146408 -0.344179 12 1 0 1.113027 -1.299622 1.260286 13 1 0 1.113019 1.299613 1.260294 14 1 0 1.328390 2.146408 -0.344209 15 1 0 -1.328401 2.146403 -0.344196 16 1 0 -1.112999 1.299623 1.260311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392798 0.000000 3 C 2.439568 1.392798 0.000000 4 C 3.290379 2.871620 2.207960 0.000000 5 C 2.871619 2.856172 2.871620 1.392798 0.000000 6 C 2.207960 2.871620 3.290375 2.439568 1.392798 7 H 1.086536 2.149792 3.413673 4.185601 3.494258 8 H 2.125131 1.090607 2.125131 3.412754 3.227008 9 H 3.412753 3.227008 3.412759 2.125131 1.090607 10 H 2.468832 3.308043 3.526484 2.742476 2.141323 11 H 2.654551 3.494263 4.185600 3.413674 2.149793 12 H 1.086354 2.141324 2.742478 3.526497 3.308046 13 H 2.742475 2.141323 1.086355 2.468832 3.308042 14 H 3.413673 2.149793 1.086536 2.654551 3.494263 15 H 4.185601 3.494259 2.654554 1.086536 2.149792 16 H 3.526498 3.308046 2.468830 1.086355 2.141324 6 7 8 9 10 6 C 0.000000 7 H 2.654553 0.000000 8 H 3.412759 2.448306 0.000000 9 H 2.125131 3.817643 3.229553 0.000000 10 H 1.086355 3.041704 4.083557 3.079999 0.000000 11 H 1.086536 2.656790 3.817656 2.448307 1.826985 12 H 2.468830 1.826985 3.079999 4.083556 2.226018 13 H 3.526484 3.807348 3.079999 4.083557 3.422148 14 H 4.185601 4.292811 2.448307 3.817656 4.517733 15 H 3.413673 5.048438 3.817643 2.448305 3.807348 16 H 2.742478 4.517745 4.083556 3.079999 2.599236 11 12 13 14 15 11 H 0.000000 12 H 3.041695 0.000000 13 H 4.517733 2.599235 0.000000 14 H 5.048444 3.807349 1.826985 0.000000 15 H 4.292811 4.517745 3.041705 2.656790 0.000000 16 H 3.807350 3.422173 2.226018 3.041695 1.826985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103987 -1.219781 0.177083 2 6 0 1.428082 0.000006 -0.411957 3 6 0 1.103978 1.219787 0.177090 4 6 0 -1.103983 1.219782 0.177108 5 6 0 -1.428091 -0.000006 -0.411925 6 6 0 -1.103974 -1.219787 0.177115 7 1 0 1.328397 -2.146400 -0.344049 8 1 0 1.614760 0.000010 -1.486468 9 1 0 -1.614793 -0.000010 -1.486432 10 1 0 -1.112988 -1.299616 1.260495 11 1 0 -1.328393 -2.146411 -0.344003 12 1 0 1.113030 -1.299620 1.260462 13 1 0 1.113016 1.299616 1.260470 14 1 0 1.328385 2.146411 -0.344033 15 1 0 -1.328405 2.146400 -0.344020 16 1 0 -1.113002 1.299621 1.260487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445590 3.5660633 2.2804870 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 225.1798472706 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= 2.98D-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\boatTS_OPTFREQ_6-31(2).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) = -234.543090895 A.U. after 1 cycles NFock= 1 Conv=0.73D-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= 1.11D+02 8.43D+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= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.29D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.64 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 -- -10.18426 -10.18426 -10.18425 -10.18425 -10.17251 Alpha occ. eigenvalues -- -10.17249 -0.79560 -0.75774 -0.68441 -0.63900 Alpha occ. eigenvalues -- -0.56267 -0.52560 -0.47627 -0.44931 -0.43530 Alpha occ. eigenvalues -- -0.39902 -0.37910 -0.36759 -0.35443 -0.34039 Alpha occ. eigenvalues -- -0.33411 -0.22839 -0.21290 Alpha virt. eigenvalues -- 0.00206 0.00819 0.09672 0.11592 0.12944 Alpha virt. eigenvalues -- 0.13502 0.14040 0.17744 0.18759 0.19122 Alpha virt. eigenvalues -- 0.19594 0.23240 0.23488 0.26891 0.32871 Alpha virt. eigenvalues -- 0.36278 0.40870 0.48498 0.49962 0.54624 Alpha virt. eigenvalues -- 0.55119 0.55838 0.58260 0.60934 0.62001 Alpha virt. eigenvalues -- 0.64544 0.64804 0.67157 0.70491 0.72802 Alpha virt. eigenvalues -- 0.78238 0.79595 0.83999 0.85437 0.87148 Alpha virt. eigenvalues -- 0.87728 0.88210 0.90018 0.91167 0.92673 Alpha virt. eigenvalues -- 0.94216 0.95519 0.98089 1.01481 1.09273 Alpha virt. eigenvalues -- 1.13658 1.21539 1.21907 1.27865 1.42535 Alpha virt. eigenvalues -- 1.52990 1.53070 1.53266 1.60674 1.64503 Alpha virt. eigenvalues -- 1.73599 1.78267 1.81227 1.86694 1.89398 Alpha virt. eigenvalues -- 1.96370 2.01951 2.05468 2.05907 2.06328 Alpha virt. eigenvalues -- 2.07110 2.13701 2.18081 2.25926 2.26075 Alpha virt. eigenvalues -- 2.30158 2.31424 2.35563 2.50997 2.51992 Alpha virt. eigenvalues -- 2.56724 2.58191 2.76073 2.81202 2.85218 Alpha virt. eigenvalues -- 2.89461 4.11823 4.27109 4.29121 4.38734 Alpha virt. eigenvalues -- 4.42751 4.53583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092424 0.566855 -0.042795 -0.021206 -0.023266 0.107537 2 C 0.566855 4.722715 0.566856 -0.023266 -0.041501 -0.023266 3 C -0.042795 0.566856 5.092422 0.107537 -0.023266 -0.021206 4 C -0.021206 -0.023266 0.107537 5.092422 0.566855 -0.042795 5 C -0.023266 -0.041501 -0.023266 0.566855 4.722715 0.566856 6 C 0.107537 -0.023266 -0.021206 -0.042795 0.566856 5.092423 7 H 0.364899 -0.025872 0.005223 0.000207 0.000372 -0.007156 8 H -0.054290 0.377181 -0.054290 0.000341 -0.001124 0.000341 9 H 0.000341 -0.001124 0.000341 -0.054290 0.377181 -0.054290 10 H -0.013050 -0.001343 0.001182 -0.008975 -0.035400 0.370522 11 H -0.007156 0.000372 0.000207 0.005223 -0.025872 0.364899 12 H 0.370522 -0.035400 -0.008975 0.001182 -0.001343 -0.013050 13 H -0.008975 -0.035400 0.370522 -0.013050 -0.001343 0.001182 14 H 0.005223 -0.025872 0.364899 -0.007156 0.000372 0.000207 15 H 0.000207 0.000372 -0.007156 0.364899 -0.025872 0.005223 16 H 0.001182 -0.001343 -0.013050 0.370522 -0.035400 -0.008975 7 8 9 10 11 12 1 C 0.364899 -0.054290 0.000341 -0.013050 -0.007156 0.370522 2 C -0.025872 0.377181 -0.001124 -0.001343 0.000372 -0.035400 3 C 0.005223 -0.054290 0.000341 0.001182 0.000207 -0.008975 4 C 0.000207 0.000341 -0.054290 -0.008975 0.005223 0.001182 5 C 0.000372 -0.001124 0.377181 -0.035400 -0.025872 -0.001343 6 C -0.007156 0.000341 -0.054290 0.370522 0.364899 -0.013050 7 H 0.567481 -0.007050 0.000054 0.000858 -0.001468 -0.041575 8 H -0.007050 0.617644 -0.000315 -0.000051 0.000054 0.005763 9 H 0.000054 -0.000315 0.617644 0.005763 -0.007050 -0.000051 10 H 0.000858 -0.000051 0.005763 0.575541 -0.041575 -0.003848 11 H -0.001468 0.000054 -0.007050 -0.041575 0.567480 0.000858 12 H -0.041575 0.005763 -0.000051 -0.003848 0.000858 0.575540 13 H -0.000053 0.005763 -0.000051 -0.000173 -0.000008 0.005016 14 H -0.000209 -0.007050 0.000054 -0.000008 -0.000002 -0.000053 15 H -0.000002 0.000054 -0.007050 -0.000053 -0.000209 -0.000008 16 H -0.000008 -0.000051 0.005763 0.005016 -0.000053 -0.000173 13 14 15 16 1 C -0.008975 0.005223 0.000207 0.001182 2 C -0.035400 -0.025872 0.000372 -0.001343 3 C 0.370522 0.364899 -0.007156 -0.013050 4 C -0.013050 -0.007156 0.364899 0.370522 5 C -0.001343 0.000372 -0.025872 -0.035400 6 C 0.001182 0.000207 0.005223 -0.008975 7 H -0.000053 -0.000209 -0.000002 -0.000008 8 H 0.005763 -0.007050 0.000054 -0.000051 9 H -0.000051 0.000054 -0.007050 0.005763 10 H -0.000173 -0.000008 -0.000053 0.005016 11 H -0.000008 -0.000002 -0.000209 -0.000053 12 H 0.005016 -0.000053 -0.000008 -0.000173 13 H 0.575541 -0.041575 0.000858 -0.003848 14 H -0.041575 0.567481 -0.001468 0.000858 15 H 0.000858 -0.001468 0.567481 -0.041575 16 H -0.003848 0.000858 -0.041575 0.575540 Mulliken charges: 1 1 C -0.338452 2 C -0.019965 3 C -0.338451 4 C -0.338451 5 C -0.019965 6 C -0.338452 7 H 0.144299 8 H 0.117080 9 H 0.117080 10 H 0.145595 11 H 0.144299 12 H 0.145595 13 H 0.145594 14 H 0.144299 15 H 0.144299 16 H 0.145595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048558 2 C 0.097116 3 C -0.048557 4 C -0.048558 5 C 0.097116 6 C -0.048558 APT charges: 1 1 C 0.080817 2 C -0.121466 3 C 0.080819 4 C 0.080818 5 C -0.121466 6 C 0.080818 7 H -0.008444 8 H 0.004200 9 H 0.004200 10 H -0.013741 11 H -0.008444 12 H -0.013741 13 H -0.013741 14 H -0.008444 15 H -0.008444 16 H -0.013741 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058632 2 C -0.117266 3 C 0.058634 4 C 0.058633 5 C -0.117265 6 C 0.058633 Electronic spatial extent (au): = 605.4523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0602 Tot= 0.0602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4770 YY= -35.5689 ZZ= -35.6053 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5933 YY= 2.3149 ZZ= 2.2784 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.2109 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5348 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1648 YYYY= -318.9189 ZZZZ= -94.7906 XXXY= -0.0001 XXXZ= 0.0022 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0016 ZZZY= 0.0000 XXYY= -119.4629 XXZZ= -79.0130 YYZZ= -70.2210 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= -0.0001 N-N= 2.251798472706D+02 E-N=-9.925146376647D+02 KE= 2.321791805515D+02 Exact polarizability: 72.800 0.000 80.933 0.000 0.000 55.197 Approx polarizability: 124.878 0.000 140.156 0.000 0.000 81.583 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 --- -530.1453 -26.9087 -7.7052 -0.0006 0.0005 0.0006 Low frequencies --- 11.4421 132.4095 261.5837 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5619854 1.2065791 0.5201009 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 -- -530.1453 132.3457 261.5837 Red. masses -- 9.1468 2.2398 6.7710 Frc consts -- 1.5146 0.0231 0.2730 IR Inten -- 0.3449 0.0000 0.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.13 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.13 0.02 0.01 13 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.13 -0.02 0.01 14 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 15 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 16 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.13 -0.02 0.01 4 5 6 A A A Frequencies -- 338.9169 382.9542 399.8119 Red. masses -- 4.4878 2.0844 1.7214 Frc consts -- 0.3037 0.1801 0.1621 IR Inten -- 0.0000 5.9845 2.1943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.07 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.07 -0.10 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.07 -0.10 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.26 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.07 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.26 0.05 0.09 0.08 -0.37 -0.05 13 1 0.21 0.16 0.05 0.26 -0.05 0.09 0.08 0.37 -0.05 14 1 0.24 0.15 0.04 0.02 0.00 0.07 -0.02 -0.04 -0.28 15 1 0.24 -0.15 -0.04 0.02 0.00 -0.07 -0.02 0.04 0.28 16 1 0.21 -0.16 -0.05 0.26 0.05 -0.09 0.08 -0.37 0.05 7 8 9 A A A Frequencies -- 402.3563 435.4716 745.3720 Red. masses -- 2.0845 1.8316 1.4116 Frc consts -- 0.1988 0.2046 0.4621 IR Inten -- 0.1530 0.0646 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.11 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.11 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.33 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.33 0.04 0.22 -0.08 0.01 13 1 -0.17 0.19 -0.06 -0.11 -0.33 0.04 0.22 0.08 0.01 14 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 15 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 16 1 0.17 0.19 -0.06 0.11 -0.33 0.04 -0.22 0.08 0.01 10 11 12 A A A Frequencies -- 767.4126 780.9429 829.6307 Red. masses -- 1.4534 1.1060 1.0953 Frc consts -- 0.5043 0.3974 0.4442 IR Inten -- 39.3536 1.7182 23.1717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 14 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 15 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 16 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 14 15 A A A Frequencies -- 862.8025 958.9101 979.7311 Red. masses -- 1.1881 1.0645 1.2324 Frc consts -- 0.5211 0.5767 0.6969 IR Inten -- 0.0000 0.0000 2.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 -0.20 -0.17 0.17 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.05 0.22 -0.28 0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 -0.20 0.17 -0.17 -0.35 0.02 0.07 12 1 0.29 -0.16 0.05 0.22 0.28 -0.01 0.28 0.02 0.00 13 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 0.28 -0.02 0.00 14 1 0.30 0.08 0.17 0.20 -0.17 -0.17 0.35 -0.02 0.07 15 1 0.30 -0.08 -0.17 0.20 0.17 0.17 -0.35 -0.02 0.07 16 1 -0.29 0.16 0.05 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 16 17 18 A A A Frequencies -- 987.6762 1011.2445 1017.8265 Red. masses -- 1.0833 1.3876 1.2417 Frc consts -- 0.6227 0.8360 0.7579 IR Inten -- 0.0965 0.2660 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 14 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 15 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 16 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 19 20 21 A A A Frequencies -- 1036.6297 1039.8560 1079.3262 Red. masses -- 1.4272 1.4021 1.3566 Frc consts -- 0.9036 0.8933 0.9311 IR Inten -- 0.1796 43.0889 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.24 -0.21 -0.13 0.18 -0.20 -0.13 -0.17 0.10 8 1 0.35 0.00 0.07 0.45 0.00 0.09 0.42 0.00 0.03 9 1 -0.35 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.21 0.07 -0.01 -0.31 0.04 0.03 11 1 -0.11 0.24 -0.21 -0.13 -0.18 0.20 0.13 -0.17 0.10 12 1 0.24 -0.08 0.00 0.21 -0.07 0.01 0.31 0.04 0.03 13 1 0.24 0.08 0.00 0.21 0.07 0.01 0.31 -0.04 0.03 14 1 0.11 -0.24 -0.21 -0.13 -0.18 -0.20 -0.13 0.17 0.10 15 1 -0.11 -0.24 -0.21 -0.13 0.18 0.20 0.13 0.17 0.10 16 1 -0.24 0.08 0.00 0.21 -0.07 -0.01 -0.31 -0.04 0.03 22 23 24 A A A Frequencies -- 1080.2004 1284.8918 1287.0133 Red. masses -- 1.3429 1.3750 2.1743 Frc consts -- 0.9232 1.3375 2.1219 IR Inten -- 6.6799 0.8168 0.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.36 0.09 0.02 0.17 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.36 -0.09 -0.02 -0.17 -0.21 0.04 0.04 0.43 -0.07 13 1 -0.36 0.09 -0.02 0.17 -0.21 -0.04 0.04 -0.43 -0.07 14 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 15 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 16 1 -0.36 -0.09 0.02 -0.17 -0.21 -0.04 0.04 0.43 0.07 25 26 27 A A A Frequencies -- 1294.1398 1305.1268 1447.3743 Red. masses -- 2.0246 1.2559 1.3196 Frc consts -- 1.9978 1.2604 1.6287 IR Inten -- 0.5807 0.0000 4.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.09 -0.02 -0.03 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.03 -0.09 0.02 -0.03 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.03 -0.09 0.02 0.03 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.03 -0.09 -0.02 0.03 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.40 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.40 0.00 10 1 -0.16 0.42 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.42 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 0.16 -0.42 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 14 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 15 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 16 1 -0.16 -0.42 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 28 29 30 A A A Frequencies -- 1459.6528 1542.1897 1556.3473 Red. masses -- 1.1868 1.3436 1.2947 Frc consts -- 1.4898 1.8827 1.8477 IR Inten -- 0.0000 0.3314 5.4819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 14 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 15 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 16 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 31 32 33 A A A Frequencies -- 1575.4505 1640.2150 3139.8427 Red. masses -- 1.8943 3.5058 1.0841 Frc consts -- 2.7702 5.5570 6.2972 IR Inten -- 0.2021 0.0000 8.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 14 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 15 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 16 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 34 35 36 A A A Frequencies -- 3143.0538 3152.1876 3156.1985 Red. masses -- 1.0855 1.0582 1.0617 Frc consts -- 6.3180 6.1950 6.2312 IR Inten -- 33.3144 0.0000 10.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 0.06 -0.25 -0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.13 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 0.02 -0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 0.06 0.25 0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 -0.02 0.39 13 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 0.02 0.39 14 1 0.02 0.09 -0.05 0.06 0.26 -0.16 0.06 0.25 -0.15 15 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 0.06 -0.25 0.15 16 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 -0.02 -0.39 37 38 39 A A A Frequencies -- 3161.5865 3167.2351 3230.6994 Red. masses -- 1.0552 1.0597 1.1166 Frc consts -- 6.2146 6.2634 6.8667 IR Inten -- 31.4562 4.9878 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.07 -0.29 -0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 -0.02 0.00 0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 0.11 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 -0.01 0.02 -0.36 0.00 -0.03 0.31 11 1 -0.07 -0.29 -0.17 0.06 0.28 0.17 0.08 0.33 0.19 12 1 0.00 -0.02 0.36 0.01 0.02 -0.36 0.00 0.03 -0.31 13 1 0.00 -0.02 -0.36 0.01 -0.02 -0.36 0.00 0.03 0.31 14 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 15 1 0.07 -0.29 0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 16 1 0.00 -0.02 -0.36 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 40 41 42 A A A Frequencies -- 3231.8006 3242.0036 3245.7842 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8654 6.9039 6.9168 IR Inten -- 1.1775 14.4237 48.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 14 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 15 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 16 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.05631 506.08782 791.38413 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.17114 0.10945 Rotational constants (GHZ): 4.44456 3.56606 2.28049 1 imaginary frequencies ignored. Zero-point vibrational energy 369609.0 (Joules/Mol) 88.33866 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 190.42 376.36 487.63 550.99 575.24 (Kelvin) 578.90 626.55 1072.42 1104.13 1123.60 1193.65 1241.38 1379.66 1409.61 1421.04 1454.95 1464.42 1491.48 1496.12 1552.91 1554.17 1848.67 1851.72 1861.98 1877.78 2082.45 2100.11 2218.86 2239.23 2266.72 2359.90 4517.53 4522.15 4535.29 4541.06 4548.81 4556.94 4648.25 4649.83 4664.51 4669.95 Zero-point correction= 0.140777 (Hartree/Particle) Thermal correction to Energy= 0.147129 Thermal correction to Enthalpy= 0.148073 Thermal correction to Gibbs Free Energy= 0.111344 Sum of electronic and zero-point Energies= -234.402314 Sum of electronic and thermal Energies= -234.395962 Sum of electronic and thermal Enthalpies= -234.395018 Sum of electronic and thermal Free Energies= -234.431747 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.325 24.569 77.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.547 18.607 11.586 Vibration 1 0.612 1.921 2.912 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.766 1.471 0.963 Vibration 6 0.768 1.465 0.954 Vibration 7 0.796 1.393 0.841 Q Log10(Q) Ln(Q) Total Bot 0.610430D-51 -51.214364 -117.925431 Total V=0 0.345342D+14 13.538250 31.172972 Vib (Bot) 0.144675D-63 -63.839608 -146.996129 Vib (Bot) 1 0.153949D+01 0.187376 0.431450 Vib (Bot) 2 0.741943D+00 -0.129630 -0.298483 Vib (Bot) 3 0.548252D+00 -0.261019 -0.601020 Vib (Bot) 4 0.471156D+00 -0.326835 -0.752566 Vib (Bot) 5 0.445862D+00 -0.350800 -0.807746 Vib (Bot) 6 0.442216D+00 -0.354365 -0.815956 Vib (Bot) 7 0.398401D+00 -0.399679 -0.920295 Vib (V=0) 0.818476D+01 0.913006 2.102274 Vib (V=0) 1 0.211865D+01 0.326059 0.750778 Vib (V=0) 2 0.139469D+01 0.144479 0.332676 Vib (V=0) 3 0.124201D+01 0.094126 0.216732 Vib (V=0) 4 0.118701D+01 0.074456 0.171441 Vib (V=0) 5 0.116992D+01 0.068156 0.156935 Vib (V=0) 6 0.116750D+01 0.067257 0.154864 Vib (V=0) 7 0.113932D+01 0.056644 0.130427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144360D+06 5.159446 11.880064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167230 -0.000031277 -0.000099175 2 6 0.000196945 0.000000110 0.000140557 3 6 -0.000167219 0.000031271 -0.000099207 4 6 0.000167206 0.000031229 -0.000099198 5 6 -0.000196931 0.000000207 0.000140557 6 6 0.000167215 -0.000031301 -0.000099191 7 1 0.000075742 -0.000260673 -0.000122897 8 1 0.000032630 -0.000000020 -0.000337569 9 1 -0.000032629 -0.000000023 -0.000337571 10 1 -0.000015030 -0.000028183 0.000320625 11 1 -0.000075746 -0.000260649 -0.000122937 12 1 0.000015044 -0.000028129 0.000320633 13 1 0.000015038 0.000028166 0.000320571 14 1 0.000075713 0.000260569 -0.000122909 15 1 -0.000075715 0.000260593 -0.000122862 16 1 -0.000015035 0.000028110 0.000320574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337571 RMS 0.000162820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348734 RMS 0.000130452 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 --- -0.03641 0.00233 0.00722 0.00822 0.01311 Eigenvalues --- 0.01482 0.02385 0.02474 0.02990 0.03103 Eigenvalues --- 0.03787 0.03883 0.04157 0.04841 0.05285 Eigenvalues --- 0.05328 0.05481 0.05492 0.05598 0.05858 Eigenvalues --- 0.06504 0.06965 0.07556 0.10575 0.10823 Eigenvalues --- 0.12107 0.13133 0.17800 0.34814 0.35056 Eigenvalues --- 0.35644 0.35780 0.35978 0.36174 0.36196 Eigenvalues --- 0.36241 0.36262 0.36486 0.38017 0.43430 Eigenvalues --- 0.43674 0.51648 Eigenvectors required to have negative eigenvalues: R7 R2 D36 D6 D20 1 0.57599 -0.57599 0.11801 -0.11801 -0.11801 D41 D35 D5 D17 D38 1 0.11801 0.11576 -0.11576 -0.11576 0.11576 Angle between quadratic step and forces= 64.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051022 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R2 4.17244 0.00004 0.00000 -0.00220 -0.00220 4.17024 R3 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R4 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R5 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R6 2.06095 0.00034 0.00000 0.00097 0.00097 2.06192 R7 4.17244 0.00004 0.00000 -0.00221 -0.00221 4.17024 R8 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R9 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R10 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R11 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 R12 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R13 2.63201 0.00035 0.00000 0.00081 0.00081 2.63281 R14 2.06095 0.00034 0.00000 0.00097 0.00097 2.06192 R15 2.05291 0.00032 0.00000 0.00092 0.00092 2.05383 R16 2.05326 0.00030 0.00000 0.00084 0.00084 2.05409 A1 1.80565 0.00000 0.00000 0.00066 0.00066 1.80632 A2 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A3 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A4 1.77884 0.00001 0.00000 0.00059 0.00059 1.77942 A5 1.57911 0.00000 0.00000 0.00053 0.00053 1.57963 A6 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A7 2.13410 0.00004 0.00000 -0.00008 -0.00008 2.13401 A8 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A9 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A10 1.80565 0.00000 0.00000 0.00067 0.00067 1.80632 A11 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A12 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A13 1.57911 0.00000 0.00000 0.00052 0.00052 1.57963 A14 1.77883 0.00001 0.00000 0.00059 0.00059 1.77942 A15 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A16 1.80565 0.00000 0.00000 0.00066 0.00066 1.80632 A17 1.77884 0.00001 0.00000 0.00059 0.00059 1.77942 A18 1.57911 0.00000 0.00000 0.00053 0.00053 1.57963 A19 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A20 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A21 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 A22 2.13410 0.00004 0.00000 -0.00008 -0.00008 2.13401 A23 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A24 2.04486 -0.00002 0.00000 -0.00027 -0.00027 2.04459 A25 1.80565 0.00000 0.00000 0.00067 0.00067 1.80632 A26 1.57911 0.00000 0.00000 0.00052 0.00052 1.57963 A27 1.77883 0.00001 0.00000 0.00059 0.00059 1.77942 A28 2.07623 -0.00001 0.00000 -0.00034 -0.00034 2.07589 A29 2.08976 0.00001 0.00000 -0.00017 -0.00017 2.08959 A30 1.99755 -0.00001 0.00000 -0.00042 -0.00042 1.99713 D1 1.12175 -0.00002 0.00000 -0.00137 -0.00137 1.12038 D2 -1.64593 0.00000 0.00000 0.00058 0.00058 -1.64535 D3 3.08368 0.00000 0.00000 -0.00024 -0.00024 3.08345 D4 0.31601 0.00002 0.00000 0.00171 0.00171 0.31771 D5 -0.59170 -0.00002 0.00000 -0.00228 -0.00228 -0.59398 D6 2.92380 0.00000 0.00000 -0.00033 -0.00033 2.92347 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09422 0.00001 0.00000 0.00010 0.00010 -2.09413 D9 2.17941 0.00001 0.00000 0.00035 0.00035 2.17976 D10 -2.17940 -0.00001 0.00000 -0.00036 -0.00036 -2.17976 D11 2.00956 -0.00001 0.00000 -0.00026 -0.00026 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00954 0.00001 0.00000 0.00024 0.00024 -2.00930 D16 -1.12175 0.00002 0.00000 0.00137 0.00137 -1.12038 D17 0.59170 0.00002 0.00000 0.00228 0.00228 0.59398 D18 -3.08369 0.00000 0.00000 0.00024 0.00024 -3.08345 D19 1.64592 0.00000 0.00000 -0.00057 -0.00057 1.64535 D20 -2.92381 0.00000 0.00000 0.00034 0.00034 -2.92347 D21 -0.31601 -0.00002 0.00000 -0.00170 -0.00170 -0.31771 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -2.17940 -0.00001 0.00000 -0.00036 -0.00036 -2.17976 D24 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D25 -2.09422 0.00001 0.00000 0.00010 0.00010 -2.09412 D26 2.00956 -0.00001 0.00000 -0.00026 -0.00026 2.00930 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.17941 0.00001 0.00000 0.00035 0.00035 2.17976 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.00954 0.00001 0.00000 0.00024 0.00024 -2.00930 D31 1.12175 -0.00002 0.00000 -0.00137 -0.00137 1.12038 D32 -1.64593 0.00000 0.00000 0.00058 0.00058 -1.64535 D33 3.08368 0.00000 0.00000 -0.00024 -0.00024 3.08345 D34 0.31601 0.00002 0.00000 0.00171 0.00171 0.31771 D35 -0.59170 -0.00002 0.00000 -0.00228 -0.00228 -0.59398 D36 2.92380 0.00000 0.00000 -0.00033 -0.00033 2.92347 D37 -1.12175 0.00002 0.00000 0.00137 0.00137 -1.12038 D38 0.59170 0.00002 0.00000 0.00228 0.00228 0.59398 D39 -3.08369 0.00000 0.00000 0.00024 0.00024 -3.08345 D40 1.64592 0.00000 0.00000 -0.00057 -0.00057 1.64535 D41 -2.92381 0.00000 0.00000 0.00034 0.00034 -2.92347 D42 -0.31601 -0.00002 0.00000 -0.00170 -0.00170 -0.31771 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-2.176107D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3928 -DE/DX = 0.0003 ! ! R2 R(1,6) 2.208 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0865 -DE/DX = 0.0003 ! ! R4 R(1,12) 1.0864 -DE/DX = 0.0003 ! ! R5 R(2,3) 1.3928 -DE/DX = 0.0003 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0003 ! ! R7 R(3,4) 2.208 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0864 -DE/DX = 0.0003 ! ! R9 R(3,14) 1.0865 -DE/DX = 0.0003 ! ! R10 R(4,5) 1.3928 -DE/DX = 0.0003 ! ! R11 R(4,15) 1.0865 -DE/DX = 0.0003 ! ! R12 R(4,16) 1.0864 -DE/DX = 0.0003 ! ! R13 R(5,6) 1.3928 -DE/DX = 0.0003 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0003 ! ! R15 R(6,10) 1.0864 -DE/DX = 0.0003 ! ! R16 R(6,11) 1.0865 -DE/DX = 0.0003 ! ! A1 A(2,1,6) 103.4562 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7344 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9591 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9198 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4761 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4512 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2748 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1621 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1621 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4562 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9591 -DE/DX = 0.0 ! ! A12 A(2,3,14) 119.7345 -DE/DX = 0.0 ! ! A13 A(4,3,13) 90.4763 -DE/DX = 0.0 ! ! A14 A(4,3,14) 101.9197 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4512 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4562 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.9198 -DE/DX = 0.0 ! ! A18 A(3,4,16) 90.4761 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.7344 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.9592 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4512 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2748 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1621 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1621 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4561 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4763 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9197 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9591 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7345 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4512 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2714 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.3049 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6821 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1058 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9022 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5215 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9902 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8712 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8703 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.139 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0004 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9911 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0005 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1381 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2718 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 33.9019 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -176.6824 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.3045 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -167.5218 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -18.1061 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.8703 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 119.9911 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -119.9901 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1391 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 124.8713 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0005 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1381 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2714 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.3049 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.6821 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 18.1058 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -33.9022 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 167.5215 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2718 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 33.9019 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6823 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.3045 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5218 -DE/DX = 0.0 ! ! 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SMITH Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 17:29:38 2014.