Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6096. 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. 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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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-5,140=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Boat_TS_reopt_DFT6_31 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17832 1.20663 1.06986 C -0.41374 -0.00005 1.38973 C 0.17832 -1.20656 1.07012 C 0.17832 -1.20656 -1.07012 C -0.41374 -0.00005 -1.38973 C 0.17832 1.20663 -1.06986 H -0.34062 2.12389 1.27655 H -1.47546 -0.00012 1.56684 H -1.47546 -0.00012 -1.56684 H 1.24962 1.28165 -1.09668 H -0.34062 2.12389 -1.27655 H 1.24962 1.28165 1.09668 H -0.34057 -2.12393 1.27639 H 1.24961 -1.28155 1.09586 H 1.24961 -1.28155 -1.09586 H -0.34057 -2.12393 -1.27639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3864 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6253 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8522 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0958 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4305 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.706 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4403 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4359 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3773 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6387 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8709 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0734 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.373 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6841 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3773 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.373 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0734 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8709 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6387 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6841 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.706 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4359 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4403 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3864 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4305 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0958 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8522 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6253 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6716 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7506 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8416 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0294 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4372 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4803 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9275 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1408 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3664 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3664 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4928 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1408 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4928 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.746 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9969 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4172 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8471 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4038 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9897 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1421 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3681 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3681 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4899 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1421 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4899 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.746 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8471 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4172 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9897 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9969 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4038 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7506 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4803 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0294 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8416 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9275 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4372 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 0.178320 1.206626 1.069861 2 6 0 -0.413737 -0.000055 1.389734 3 6 0 0.178320 -1.206561 1.070125 4 6 0 0.178320 -1.206561 -1.070125 5 6 0 -0.413737 -0.000055 -1.389734 6 6 0 0.178320 1.206626 -1.069861 7 1 0 -0.340618 2.123891 1.276545 8 1 0 -1.475460 -0.000121 1.566836 9 1 0 -1.475460 -0.000121 -1.566836 10 1 0 1.249617 1.281650 -1.096679 11 1 0 -0.340618 2.123891 -1.276545 12 1 0 1.249617 1.281650 1.096679 13 1 0 -0.340572 -2.123930 1.276395 14 1 0 1.249613 -1.281548 1.095864 15 1 0 1.249613 -1.281548 -1.095864 16 1 0 -0.340572 -2.123930 -1.276395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.413187 1.381426 0.000000 4 C 3.225370 2.803051 2.140250 0.000000 5 C 2.802894 2.779468 2.803051 1.381426 0.000000 6 C 2.139722 2.802894 3.225370 2.413187 1.381639 7 H 1.073961 2.128216 3.376954 4.107076 3.409624 8 H 2.106706 1.076393 2.106468 3.338270 3.141427 9 H 3.338172 3.141427 3.338270 2.106468 1.076393 10 H 2.418099 3.254499 3.468993 2.709166 2.120235 11 H 2.572216 3.409624 4.107076 3.376954 2.128216 12 H 1.074256 2.120235 2.709166 3.468993 3.254499 13 H 3.377056 2.128156 1.073947 2.572347 3.409464 14 H 2.709124 2.120216 1.074222 2.417602 3.253790 15 H 3.468291 3.253790 2.417602 1.074222 2.120216 16 H 4.106917 3.409464 2.572347 1.073947 2.128156 6 7 8 9 10 6 C 0.000000 7 H 2.572216 0.000000 8 H 3.338172 2.425606 0.000000 9 H 2.106706 3.726139 3.133672 0.000000 10 H 1.074256 2.978323 4.020360 3.047955 0.000000 11 H 1.073961 2.553090 3.726139 2.425606 1.808472 12 H 2.418099 1.808472 3.047955 4.020360 2.193358 13 H 4.106917 4.247822 2.425467 3.725922 4.445015 14 H 3.468291 3.762778 3.047932 4.019707 3.373015 15 H 2.709124 4.444567 4.019707 3.047932 2.563198 16 H 3.377056 4.955955 3.725922 2.425467 3.762842 11 12 13 14 15 11 H 0.000000 12 H 2.978323 0.000000 13 H 4.955955 3.762842 0.000000 14 H 4.444567 2.563198 1.808560 0.000000 15 H 3.762778 3.373015 2.977567 2.191728 0.000000 16 H 4.247822 4.445015 2.552789 2.977567 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178320 1.206626 1.069861 2 6 0 -0.413737 -0.000055 1.389734 3 6 0 0.178320 -1.206561 1.070125 4 6 0 0.178320 -1.206561 -1.070125 5 6 0 -0.413737 -0.000055 -1.389734 6 6 0 0.178320 1.206626 -1.069861 7 1 0 -0.340618 2.123891 1.276545 8 1 0 -1.475460 -0.000121 1.566836 9 1 0 -1.475460 -0.000121 -1.566836 10 1 0 1.249617 1.281650 -1.096679 11 1 0 -0.340618 2.123891 -1.276545 12 1 0 1.249617 1.281650 1.096679 13 1 0 -0.340572 -2.123930 1.276395 14 1 0 1.249613 -1.281548 1.095864 15 1 0 1.249613 -1.281548 -1.095864 16 1 0 -0.340572 -2.123930 -1.276395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338532 3.7589040 2.3798549 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 228.8204444833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.540478970 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0087 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.39D-04 2.43D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.00D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.53D-09 8.18D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.20D-12 4.15D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.37D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.17908 -10.17908 -10.17905 -10.17905 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80355 -0.75956 -0.69099 -0.63896 Alpha occ. eigenvalues -- -0.56782 -0.52634 -0.48254 -0.45112 -0.43956 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37372 -0.35304 -0.34426 Alpha occ. eigenvalues -- -0.33458 -0.23467 -0.20690 Alpha virt. eigenvalues -- 0.00094 0.02219 0.09751 0.11807 0.13194 Alpha virt. eigenvalues -- 0.14512 0.14698 0.17898 0.18952 0.19805 Alpha virt. eigenvalues -- 0.20293 0.23939 0.24194 0.26935 0.33061 Alpha virt. eigenvalues -- 0.36949 0.41463 0.48185 0.50538 0.54232 Alpha virt. eigenvalues -- 0.55712 0.55982 0.57933 0.61225 0.62071 Alpha virt. eigenvalues -- 0.64048 0.64991 0.67848 0.72202 0.74153 Alpha virt. eigenvalues -- 0.78728 0.80569 0.84652 0.86290 0.88306 Alpha virt. eigenvalues -- 0.88547 0.89224 0.90475 0.91755 0.93640 Alpha virt. eigenvalues -- 0.95233 0.96981 0.99359 1.02537 1.13146 Alpha virt. eigenvalues -- 1.15350 1.22139 1.24550 1.29280 1.42456 Alpha virt. eigenvalues -- 1.52189 1.55515 1.56344 1.63363 1.66406 Alpha virt. eigenvalues -- 1.73476 1.77618 1.82359 1.86825 1.91840 Alpha virt. eigenvalues -- 1.97166 2.03280 2.05878 2.07546 2.10061 Alpha virt. eigenvalues -- 2.10181 2.17878 2.19767 2.27055 2.27192 Alpha virt. eigenvalues -- 2.32427 2.33688 2.38851 2.52124 2.53111 Alpha virt. eigenvalues -- 2.59502 2.61007 2.77402 2.82963 2.87280 Alpha virt. eigenvalues -- 2.92551 4.14223 4.27742 4.31827 4.40352 Alpha virt. eigenvalues -- 4.43183 4.54736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096506 0.575711 -0.041932 -0.025093 -0.029096 0.109056 2 C 0.575711 4.718073 0.576082 -0.029074 -0.050138 -0.029096 3 C -0.041932 0.576082 5.096485 0.108633 -0.029074 -0.025093 4 C -0.025093 -0.029074 0.108633 5.096485 0.576082 -0.041932 5 C -0.029096 -0.050138 -0.029074 0.576082 4.718073 0.575711 6 C 0.109056 -0.029096 -0.025093 -0.041932 0.575711 5.096506 7 H 0.366574 -0.025940 0.005718 0.000256 0.000408 -0.008868 8 H -0.056227 0.380609 -0.056219 0.000433 -0.001403 0.000438 9 H 0.000438 -0.001403 0.000433 -0.056219 0.380609 -0.056227 10 H -0.014683 -0.001675 0.001408 -0.009729 -0.035265 0.372666 11 H -0.008868 0.000408 0.000256 0.005718 -0.025940 0.366574 12 H 0.372666 -0.035265 -0.009729 0.001408 -0.001675 -0.014683 13 H 0.005718 -0.025931 0.366578 -0.008839 0.000408 0.000256 14 H -0.009729 -0.035272 0.372688 -0.014694 -0.001680 0.001410 15 H 0.001410 -0.001680 -0.014694 0.372688 -0.035272 -0.009729 16 H 0.000256 0.000408 -0.008839 0.366578 -0.025931 0.005718 7 8 9 10 11 12 1 C 0.366574 -0.056227 0.000438 -0.014683 -0.008868 0.372666 2 C -0.025940 0.380609 -0.001403 -0.001675 0.000408 -0.035265 3 C 0.005718 -0.056219 0.000433 0.001408 0.000256 -0.009729 4 C 0.000256 0.000433 -0.056219 -0.009729 0.005718 0.001408 5 C 0.000408 -0.001403 0.380609 -0.035265 -0.025940 -0.001675 6 C -0.008868 0.000438 -0.056227 0.372666 0.366574 -0.014683 7 H 0.567311 -0.007529 0.000077 0.001114 -0.002164 -0.042049 8 H -0.007529 0.619725 -0.000457 -0.000072 0.000077 0.006185 9 H 0.000077 -0.000457 0.619725 0.006185 -0.007529 -0.000072 10 H 0.001114 -0.000072 0.006185 0.574872 -0.042049 -0.005127 11 H -0.002164 0.000077 -0.007529 -0.042049 0.567311 0.001114 12 H -0.042049 0.006185 -0.000072 -0.005127 0.001114 0.574872 13 H -0.000240 -0.007534 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000225 -0.000011 0.005318 15 H -0.000011 -0.000072 0.006187 0.005318 -0.000054 -0.000225 16 H -0.000002 0.000077 -0.007534 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009729 0.001410 0.000256 2 C -0.025931 -0.035272 -0.001680 0.000408 3 C 0.366578 0.372688 -0.014694 -0.008839 4 C -0.008839 -0.014694 0.372688 0.366578 5 C 0.000408 -0.001680 -0.035272 -0.025931 6 C 0.000256 0.001410 -0.009729 0.005718 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007534 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007534 10 H -0.000011 -0.000225 0.005318 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005318 -0.000225 -0.000011 13 H 0.567282 -0.042059 0.001114 -0.002165 14 H -0.042059 0.574894 -0.005137 0.001114 15 H 0.001114 -0.005137 0.574894 -0.042059 16 H -0.002165 0.001114 -0.042059 0.567282 Mulliken charges: 1 1 C -0.342708 2 C -0.015818 3 C -0.342702 4 C -0.342702 5 C -0.015818 6 C -0.342708 7 H 0.145398 8 H 0.115780 9 H 0.115780 10 H 0.147327 11 H 0.145398 12 H 0.147327 13 H 0.145401 14 H 0.147322 15 H 0.147322 16 H 0.145401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049982 2 C 0.099961 3 C -0.049979 4 C -0.049979 5 C 0.099961 6 C -0.049982 APT charges: 1 1 C -0.861747 2 C -0.425305 3 C -0.861264 4 C -0.861264 5 C -0.425305 6 C -0.861747 7 H 0.496288 8 H 0.399968 9 H 0.399968 10 H 0.378023 11 H 0.496288 12 H 0.378023 13 H 0.496234 14 H 0.377804 15 H 0.377804 16 H 0.496234 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012564 2 C -0.025338 3 C 0.012774 4 C 0.012774 5 C -0.025338 6 C 0.012564 Electronic spatial extent (au): = 585.6083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0568 Y= -0.0003 Z= 0.0000 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4745 YY= -35.5351 ZZ= -42.6464 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4109 YY= 2.3502 ZZ= -4.7611 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1669 YYY= -0.0061 ZZZ= 0.0000 XYY= -1.5929 XXY= -0.0008 XXZ= 0.0000 XZZ= -2.1621 YZZ= 0.0068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7779 YYYY= -312.0764 ZZZZ= -413.3664 XXXY= -0.0020 XXXZ= 0.0000 YYYX= -0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7299 XXZZ= -75.5334 YYZZ= -115.8666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0044 N-N= 2.288204444833D+02 E-N=-1.000059869347D+03 KE= 2.325242988553D+02 Symmetry A' KE= 1.161674519541D+02 Symmetry A" KE= 1.163568469012D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.728 -0.021 133.426 0.000 0.000 117.750 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.001144527 0.002045711 -0.002479685 2 6 0.002217566 0.000014998 0.009543434 3 6 -0.001146340 -0.002064162 -0.002376903 4 6 -0.001146340 -0.002064162 0.002376903 5 6 0.002217566 0.000014998 -0.009543434 6 6 -0.001144527 0.002045711 0.002479685 7 1 -0.003801685 0.008234716 0.002838487 8 1 -0.010219552 0.000005173 0.000999013 9 1 -0.010219552 0.000005173 -0.000999013 10 1 0.008941781 0.001022719 -0.000709857 11 1 -0.003801685 0.008234716 -0.002838487 12 1 0.008941781 0.001022719 0.000709857 13 1 -0.003799400 -0.008238366 0.002850854 14 1 0.008952158 -0.001020789 0.000739874 15 1 0.008952158 -0.001020789 -0.000739874 16 1 -0.003799400 -0.008238366 -0.002850854 ------------------------------------------------------------------- Cartesian Forces: Max 0.010219552 RMS 0.004866082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012825189 RMS 0.004336464 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 --- -0.03726 0.00243 0.00758 0.00929 0.01296 Eigenvalues --- 0.01471 0.02528 0.02669 0.03207 0.03334 Eigenvalues --- 0.03977 0.04145 0.04423 0.05102 0.05430 Eigenvalues --- 0.05568 0.05589 0.05673 0.05898 0.06212 Eigenvalues --- 0.07222 0.07275 0.08447 0.10988 0.11035 Eigenvalues --- 0.12232 0.13650 0.18774 0.37725 0.37980 Eigenvalues --- 0.38206 0.38332 0.38579 0.38808 0.38864 Eigenvalues --- 0.38865 0.38879 0.39089 0.40903 0.46135 Eigenvalues --- 0.46394 0.54954 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D21 1 0.56662 -0.56570 0.12115 -0.12115 0.12105 D34 D5 D38 D18 D33 1 -0.12105 0.11896 -0.11896 0.11889 -0.11889 RFO step: Lambda0=1.080974728D-07 Lambda=-4.84104017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02821535 RMS(Int)= 0.00010695 Iteration 2 RMS(Cart)= 0.00009944 RMS(Int)= 0.00003311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003311 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.01281 0.00000 0.02208 0.02208 2.63300 R2 4.04349 0.00634 0.00000 0.08986 0.08986 4.13335 R3 2.02949 0.00942 0.00000 0.02362 0.02362 2.05311 R4 2.03005 0.00901 0.00000 0.02283 0.02283 2.05288 R5 2.61052 0.01283 0.00000 0.02245 0.02245 2.63297 R6 2.03409 0.01024 0.00000 0.02638 0.02638 2.06046 R7 4.04449 0.00648 0.00000 0.08886 0.08886 4.13334 R8 2.02947 0.00942 0.00000 0.02364 0.02364 2.05311 R9 2.02999 0.00902 0.00000 0.02288 0.02288 2.05287 R10 2.61052 0.01283 0.00000 0.02245 0.02245 2.63297 R11 2.02999 0.00902 0.00000 0.02288 0.02288 2.05287 R12 2.02947 0.00942 0.00000 0.02364 0.02364 2.05311 R13 2.61092 0.01281 0.00000 0.02208 0.02208 2.63300 R14 2.03409 0.01024 0.00000 0.02638 0.02638 2.06046 R15 2.03005 0.00901 0.00000 0.02283 0.02283 2.05288 R16 2.02949 0.00942 0.00000 0.02362 0.02362 2.05311 A1 1.80443 0.00061 0.00000 0.00479 0.00473 1.80916 A2 2.08786 -0.00012 0.00000 0.00035 0.00026 2.08811 A3 2.07436 -0.00010 0.00000 -0.00012 -0.00012 2.07424 A4 1.76446 0.00085 0.00000 0.01391 0.01390 1.77835 A5 1.59576 -0.00049 0.00000 -0.00998 -0.00995 1.58581 A6 2.00140 -0.00031 0.00000 -0.00522 -0.00518 1.99621 A7 2.12417 0.00026 0.00000 0.00651 0.00648 2.13065 A8 2.04972 -0.00030 0.00000 -0.00474 -0.00474 2.04498 A9 2.04964 -0.00028 0.00000 -0.00466 -0.00466 2.04498 A10 1.80427 0.00058 0.00000 0.00496 0.00489 1.80917 A11 2.08809 -0.00012 0.00000 0.00014 0.00004 2.08813 A12 2.07469 -0.00011 0.00000 -0.00043 -0.00043 2.07426 A13 1.76406 0.00088 0.00000 0.01427 0.01427 1.77833 A14 1.59476 -0.00046 0.00000 -0.00906 -0.00904 1.58572 A15 2.00162 -0.00032 0.00000 -0.00541 -0.00538 1.99624 A16 1.80427 0.00058 0.00000 0.00496 0.00489 1.80917 A17 1.59476 -0.00046 0.00000 -0.00906 -0.00904 1.58572 A18 1.76406 0.00088 0.00000 0.01427 0.01427 1.77833 A19 2.07469 -0.00011 0.00000 -0.00043 -0.00043 2.07426 A20 2.08809 -0.00012 0.00000 0.00014 0.00004 2.08813 A21 2.00162 -0.00032 0.00000 -0.00541 -0.00538 1.99624 A22 2.12417 0.00026 0.00000 0.00651 0.00648 2.13065 A23 2.04964 -0.00028 0.00000 -0.00466 -0.00466 2.04498 A24 2.04972 -0.00030 0.00000 -0.00474 -0.00474 2.04498 A25 1.80443 0.00061 0.00000 0.00479 0.00473 1.80916 A26 1.59576 -0.00049 0.00000 -0.00998 -0.00995 1.58581 A27 1.76446 0.00085 0.00000 0.01391 0.01390 1.77835 A28 2.07436 -0.00010 0.00000 -0.00012 -0.00012 2.07424 A29 2.08786 -0.00012 0.00000 0.00035 0.00026 2.08811 A30 2.00140 -0.00031 0.00000 -0.00522 -0.00518 1.99621 D1 1.13011 -0.00139 0.00000 -0.01386 -0.01387 1.11625 D2 -1.63784 -0.00036 0.00000 -0.00407 -0.00408 -1.64192 D3 3.07229 0.00004 0.00000 0.00700 0.00698 3.07927 D4 0.30434 0.00107 0.00000 0.01678 0.01677 0.32111 D5 -0.60179 -0.00114 0.00000 -0.00482 -0.00482 -0.60661 D6 2.91344 -0.00011 0.00000 0.00497 0.00498 2.91841 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09685 0.00014 0.00000 0.00222 0.00224 -2.09462 D9 2.17060 0.00047 0.00000 0.00818 0.00825 2.17885 D10 -2.17060 -0.00047 0.00000 -0.00818 -0.00825 -2.17885 D11 2.01573 -0.00033 0.00000 -0.00596 -0.00601 2.00972 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09685 -0.00014 0.00000 -0.00222 -0.00224 2.09462 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01573 0.00033 0.00000 0.00596 0.00601 -2.00972 D16 -1.13003 0.00140 0.00000 0.01377 0.01378 -1.11625 D17 -3.07173 -0.00004 0.00000 -0.00755 -0.00754 -3.07926 D18 0.60069 0.00117 0.00000 0.00582 0.00581 0.60651 D19 1.63794 0.00037 0.00000 0.00397 0.00398 1.64192 D20 -0.30375 -0.00108 0.00000 -0.01735 -0.01734 -0.32110 D21 -2.91452 0.00013 0.00000 -0.00398 -0.00399 -2.91851 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09687 -0.00015 0.00000 -0.00225 -0.00227 2.09460 D24 -2.17063 -0.00048 0.00000 -0.00816 -0.00823 -2.17887 D25 2.17063 0.00048 0.00000 0.00816 0.00823 2.17887 D26 -2.01568 0.00033 0.00000 0.00591 0.00596 -2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09687 0.00015 0.00000 0.00225 0.00227 -2.09460 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01568 -0.00033 0.00000 -0.00591 -0.00596 2.00971 D31 1.13003 -0.00140 0.00000 -0.01377 -0.01378 1.11625 D32 -1.63794 -0.00037 0.00000 -0.00397 -0.00398 -1.64192 D33 -0.60069 -0.00117 0.00000 -0.00582 -0.00581 -0.60651 D34 2.91452 -0.00013 0.00000 0.00398 0.00399 2.91851 D35 3.07173 0.00004 0.00000 0.00755 0.00754 3.07926 D36 0.30375 0.00108 0.00000 0.01735 0.01734 0.32110 D37 -1.13011 0.00139 0.00000 0.01386 0.01387 -1.11625 D38 0.60179 0.00114 0.00000 0.00482 0.00482 0.60661 D39 -3.07229 -0.00004 0.00000 -0.00700 -0.00698 -3.07927 D40 1.63784 0.00036 0.00000 0.00407 0.00408 1.64192 D41 -2.91344 0.00011 0.00000 -0.00497 -0.00498 -2.91841 D42 -0.30434 -0.00107 0.00000 -0.01678 -0.01677 -0.32111 Item Value Threshold Converged? Maximum Force 0.012825 0.000450 NO RMS Force 0.004336 0.000300 NO Maximum Displacement 0.077675 0.001800 NO RMS Displacement 0.028222 0.001200 NO Predicted change in Energy=-2.488323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176795 1.219074 1.093637 2 6 0 -0.412209 -0.000022 1.422621 3 6 0 0.176836 -1.219077 1.093635 4 6 0 0.176836 -1.219077 -1.093635 5 6 0 -0.412209 -0.000022 -1.422621 6 6 0 0.176795 1.219074 -1.093637 7 1 0 -0.344677 2.145540 1.317525 8 1 0 -1.486829 -0.000043 1.607160 9 1 0 -1.486829 -0.000043 -1.607160 10 1 0 1.260056 1.299104 -1.109948 11 1 0 -0.344677 2.145540 -1.317525 12 1 0 1.260056 1.299104 1.109948 13 1 0 -0.344588 -2.145574 1.317499 14 1 0 1.260100 -1.299050 1.109847 15 1 0 1.260100 -1.299050 -1.109847 16 1 0 -0.344588 -2.145574 -1.317499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393324 0.000000 3 C 2.438151 1.393306 0.000000 4 C 3.275476 2.857379 2.187270 0.000000 5 C 2.857390 2.845242 2.857379 1.393306 0.000000 6 C 2.187274 2.857390 3.275476 2.438151 1.393324 7 H 1.086461 2.149196 3.412147 4.172088 3.480861 8 H 2.125464 1.090350 2.125450 3.398253 3.214714 9 H 3.398264 3.214714 3.398253 2.125450 1.090350 10 H 2.456756 3.301228 3.517155 2.741326 2.140552 11 H 2.635142 3.480861 4.172088 3.412147 2.149196 12 H 1.086336 2.140552 2.741326 3.517155 3.301228 13 H 3.412156 2.149189 1.086459 2.635118 3.480836 14 H 2.741306 2.140541 1.086332 2.456662 3.301134 15 H 3.517078 3.301134 2.456662 1.086332 2.140541 16 H 4.172082 3.480836 2.635118 1.086459 2.149189 6 7 8 9 10 6 C 0.000000 7 H 2.635142 0.000000 8 H 3.398264 2.447841 0.000000 9 H 2.125464 3.802870 3.214321 0.000000 10 H 1.086336 3.030553 4.076253 3.079023 0.000000 11 H 1.086461 2.635050 3.802870 2.447841 1.826119 12 H 2.456756 1.826119 3.079023 4.076253 2.219897 13 H 4.172082 4.291114 2.447840 3.802848 4.509233 14 H 3.517078 3.805737 3.079019 4.076171 3.417293 15 H 2.741306 4.509173 4.076171 3.079019 2.598153 16 H 3.412156 5.035574 3.802848 2.447840 3.805754 11 12 13 14 15 11 H 0.000000 12 H 3.030553 0.000000 13 H 5.035574 3.805754 0.000000 14 H 4.509173 2.598153 1.826128 0.000000 15 H 3.805737 3.417293 3.030451 2.219695 0.000000 16 H 4.291114 4.509233 2.634997 3.030451 1.826128 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370863 1.174730 1.093637 2 6 0 -0.370863 -0.179198 1.422621 3 6 0 0.689852 -1.020598 1.093635 4 6 0 0.689852 -1.020598 -1.093635 5 6 0 -0.370863 -0.179198 -1.422621 6 6 0 -0.370863 1.174730 -1.093637 7 1 0 -1.243447 1.782076 1.317525 8 1 0 -1.338457 -0.646712 1.607160 9 1 0 -1.338457 -0.646712 -1.607160 10 1 0 0.569706 1.718045 -1.109948 11 1 0 -1.243447 1.782076 -1.317525 12 1 0 0.569706 1.718045 1.109948 13 1 0 0.623411 -2.081666 1.317499 14 1 0 1.700028 -0.621351 1.109847 15 1 0 1.700028 -0.621351 -1.109847 16 1 0 0.623411 -2.081666 -1.317499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4486017 3.6082909 2.2987619 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.6910664555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974785 0.000000 0.000000 -0.223145 Ang= -25.79 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543044842 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000239213 0.000022008 0.000308064 2 6 0.000411732 -0.000001768 0.000833786 3 6 -0.000230816 -0.000015898 0.000308562 4 6 -0.000230816 -0.000015898 -0.000308562 5 6 0.000411732 -0.000001768 -0.000833786 6 6 -0.000239213 0.000022008 -0.000308064 7 1 -0.000110550 0.000380028 0.000248252 8 1 -0.000524676 -0.000002227 -0.000033065 9 1 -0.000524676 -0.000002227 0.000033065 10 1 0.000400752 0.000055802 -0.000017110 11 1 -0.000110550 0.000380028 -0.000248252 12 1 0.000400752 0.000055802 0.000017110 13 1 -0.000109652 -0.000380721 0.000250081 14 1 0.000402422 -0.000057224 0.000020887 15 1 0.000402422 -0.000057224 -0.000020887 16 1 -0.000109652 -0.000380721 -0.000250081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833786 RMS 0.000303446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979623 RMS 0.000246790 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03726 0.00243 0.00758 0.00923 0.01296 Eigenvalues --- 0.01474 0.02528 0.02669 0.03209 0.03334 Eigenvalues --- 0.03977 0.04145 0.04423 0.05102 0.05429 Eigenvalues --- 0.05568 0.05571 0.05673 0.05892 0.06212 Eigenvalues --- 0.07120 0.07275 0.08281 0.10987 0.11035 Eigenvalues --- 0.12232 0.13649 0.18727 0.37725 0.37844 Eigenvalues --- 0.38206 0.38332 0.38579 0.38808 0.38817 Eigenvalues --- 0.38864 0.38879 0.38882 0.40903 0.46131 Eigenvalues --- 0.46392 0.54672 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.56760 0.56683 0.12119 -0.12119 -0.12108 D34 D38 D5 D18 D33 1 0.12108 0.11903 -0.11903 -0.11896 0.11896 RFO step: Lambda0=5.271247328D-11 Lambda=-5.58501727D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517260 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 0.00052 0.00000 0.00016 0.00016 2.63316 R2 4.13335 0.00097 0.00000 0.02855 0.02855 4.16189 R3 2.05311 0.00043 0.00000 0.00105 0.00105 2.05417 R4 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R5 2.63297 0.00052 0.00000 0.00017 0.00017 2.63313 R6 2.06046 0.00051 0.00000 0.00149 0.00149 2.06196 R7 4.13334 0.00098 0.00000 0.02858 0.02858 4.16192 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R9 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R10 2.63297 0.00052 0.00000 0.00017 0.00017 2.63313 R11 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05417 R13 2.63300 0.00052 0.00000 0.00016 0.00016 2.63316 R14 2.06046 0.00051 0.00000 0.00149 0.00149 2.06196 R15 2.05288 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05311 0.00043 0.00000 0.00105 0.00105 2.05417 A1 1.80916 0.00009 0.00000 -0.00216 -0.00216 1.80700 A2 2.08811 -0.00003 0.00000 0.00141 0.00141 2.08952 A3 2.07424 -0.00001 0.00000 0.00113 0.00112 2.07537 A4 1.77835 0.00013 0.00000 0.00080 0.00080 1.77916 A5 1.58581 -0.00010 0.00000 -0.00487 -0.00487 1.58094 A6 1.99621 -0.00003 0.00000 0.00062 0.00062 1.99683 A7 2.13065 -0.00001 0.00000 0.00253 0.00253 2.13318 A8 2.04498 -0.00001 0.00000 -0.00039 -0.00039 2.04459 A9 2.04498 -0.00001 0.00000 -0.00041 -0.00042 2.04457 A10 1.80917 0.00009 0.00000 -0.00217 -0.00217 1.80700 A11 2.08813 -0.00003 0.00000 0.00135 0.00135 2.08948 A12 2.07426 -0.00001 0.00000 0.00119 0.00118 2.07543 A13 1.77833 0.00013 0.00000 0.00081 0.00081 1.77914 A14 1.58572 -0.00010 0.00000 -0.00482 -0.00482 1.58090 A15 1.99624 -0.00003 0.00000 0.00061 0.00060 1.99684 A16 1.80917 0.00009 0.00000 -0.00217 -0.00217 1.80700 A17 1.58572 -0.00010 0.00000 -0.00482 -0.00482 1.58090 A18 1.77833 0.00013 0.00000 0.00081 0.00081 1.77914 A19 2.07426 -0.00001 0.00000 0.00119 0.00118 2.07543 A20 2.08813 -0.00003 0.00000 0.00135 0.00135 2.08948 A21 1.99624 -0.00003 0.00000 0.00061 0.00060 1.99684 A22 2.13065 -0.00001 0.00000 0.00253 0.00253 2.13318 A23 2.04498 -0.00001 0.00000 -0.00041 -0.00042 2.04457 A24 2.04498 -0.00001 0.00000 -0.00039 -0.00039 2.04459 A25 1.80916 0.00009 0.00000 -0.00216 -0.00216 1.80700 A26 1.58581 -0.00010 0.00000 -0.00487 -0.00487 1.58094 A27 1.77835 0.00013 0.00000 0.00080 0.00080 1.77916 A28 2.07424 -0.00001 0.00000 0.00113 0.00112 2.07537 A29 2.08811 -0.00003 0.00000 0.00141 0.00141 2.08952 A30 1.99621 -0.00003 0.00000 0.00062 0.00062 1.99683 D1 1.11625 -0.00018 0.00000 0.00316 0.00316 1.11940 D2 -1.64192 -0.00006 0.00000 -0.00180 -0.00180 -1.64372 D3 3.07927 0.00003 0.00000 0.00332 0.00331 3.08259 D4 0.32111 0.00016 0.00000 -0.00164 -0.00165 0.31946 D5 -0.60661 -0.00011 0.00000 0.00986 0.00986 -0.59675 D6 2.91841 0.00001 0.00000 0.00490 0.00490 2.92331 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09462 0.00003 0.00000 0.00057 0.00056 -2.09405 D9 2.17885 0.00006 0.00000 0.00101 0.00100 2.17986 D10 -2.17885 -0.00006 0.00000 -0.00101 -0.00100 -2.17986 D11 2.00972 -0.00004 0.00000 -0.00044 -0.00044 2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09462 -0.00003 0.00000 -0.00057 -0.00056 2.09405 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00972 0.00004 0.00000 0.00044 0.00044 -2.00928 D16 -1.11625 0.00018 0.00000 -0.00315 -0.00315 -1.11940 D17 -3.07926 -0.00003 0.00000 -0.00328 -0.00328 -3.08254 D18 0.60651 0.00012 0.00000 -0.00978 -0.00979 0.59672 D19 1.64192 0.00006 0.00000 0.00181 0.00181 1.64373 D20 -0.32110 -0.00016 0.00000 0.00168 0.00168 -0.31941 D21 -2.91851 -0.00001 0.00000 -0.00482 -0.00482 -2.92333 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09460 -0.00003 0.00000 -0.00050 -0.00049 2.09411 D24 -2.17887 -0.00006 0.00000 -0.00094 -0.00093 -2.17980 D25 2.17887 0.00006 0.00000 0.00094 0.00093 2.17980 D26 -2.00971 0.00004 0.00000 0.00044 0.00044 -2.00927 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09460 0.00003 0.00000 0.00050 0.00049 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00971 -0.00004 0.00000 -0.00044 -0.00044 2.00927 D31 1.11625 -0.00018 0.00000 0.00315 0.00315 1.11940 D32 -1.64192 -0.00006 0.00000 -0.00181 -0.00181 -1.64373 D33 -0.60651 -0.00012 0.00000 0.00978 0.00979 -0.59672 D34 2.91851 0.00001 0.00000 0.00482 0.00482 2.92333 D35 3.07926 0.00003 0.00000 0.00328 0.00328 3.08254 D36 0.32110 0.00016 0.00000 -0.00168 -0.00168 0.31941 D37 -1.11625 0.00018 0.00000 -0.00316 -0.00316 -1.11940 D38 0.60661 0.00011 0.00000 -0.00986 -0.00986 0.59675 D39 -3.07927 -0.00003 0.00000 -0.00332 -0.00331 -3.08259 D40 1.64192 0.00006 0.00000 0.00180 0.00180 1.64372 D41 -2.91841 -0.00001 0.00000 -0.00490 -0.00490 -2.92331 D42 -0.32111 -0.00016 0.00000 0.00164 0.00165 -0.31946 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016131 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.799171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176590 1.220009 1.101190 2 6 0 -0.412302 -0.000018 1.427269 3 6 0 0.176660 -1.219997 1.101197 4 6 0 0.176660 -1.219997 -1.101197 5 6 0 -0.412302 -0.000018 -1.427269 6 6 0 0.176590 1.220009 -1.101190 7 1 0 -0.344479 2.147122 1.326046 8 1 0 -1.487596 -0.000064 1.612554 9 1 0 -1.487596 -0.000064 -1.612554 10 1 0 1.260475 1.299879 -1.112212 11 1 0 -0.344479 2.147122 -1.326046 12 1 0 1.260475 1.299879 1.112212 13 1 0 -0.344407 -2.147117 1.326035 14 1 0 1.260542 -1.299863 1.112175 15 1 0 1.260542 -1.299863 -1.112175 16 1 0 -0.344407 -2.147117 -1.326035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.440006 1.393394 0.000000 4 C 3.286965 2.868512 2.202394 0.000000 5 C 2.868513 2.854538 2.868512 1.393394 0.000000 6 C 2.202380 2.868513 3.286965 2.440006 1.393409 7 H 1.087019 2.150594 3.414620 4.183369 3.492213 8 H 2.125932 1.091140 2.125904 3.409168 3.224404 9 H 3.409178 3.224404 3.409168 2.125904 1.091140 10 H 2.465833 3.307095 3.524714 2.743091 2.141769 11 H 2.650005 3.492213 4.183369 3.414620 2.150594 12 H 1.086879 2.141769 2.743091 3.524714 3.307095 13 H 3.414606 2.150556 1.087021 2.650003 3.492181 14 H 2.743142 2.141795 1.086876 2.465805 3.307080 15 H 3.524726 3.307080 2.465805 1.086876 2.141795 16 H 4.183348 3.492181 2.650003 1.087021 2.150556 6 7 8 9 10 6 C 0.000000 7 H 2.650005 0.000000 8 H 3.409178 2.449328 0.000000 9 H 2.125932 3.814773 3.225108 0.000000 10 H 1.086879 3.039539 4.082412 3.080923 0.000000 11 H 1.087019 2.652092 3.814773 2.449328 1.827408 12 H 2.465833 1.827408 3.080923 4.082412 2.224424 13 H 4.183348 4.294239 2.449247 3.814711 4.516910 14 H 3.524726 3.808350 3.080927 4.082387 3.421484 15 H 2.743142 4.516936 4.082387 3.080927 2.599742 16 H 3.414606 5.047180 3.814711 2.449247 3.808300 11 12 13 14 15 11 H 0.000000 12 H 3.039539 0.000000 13 H 5.047180 3.808300 0.000000 14 H 4.516936 2.599742 1.827412 0.000000 15 H 3.808350 3.421484 3.039501 2.224351 0.000000 16 H 4.294239 4.516910 2.652070 3.039501 1.827412 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177050 1.220008 1.101190 2 6 0 -0.411877 -0.000003 1.427269 3 6 0 0.177050 -1.219998 1.101197 4 6 0 0.177050 -1.219998 -1.101197 5 6 0 -0.411877 -0.000003 -1.427269 6 6 0 0.177050 1.220008 -1.101190 7 1 0 -0.343992 2.147135 1.326046 8 1 0 -1.487171 -0.000018 1.612554 9 1 0 -1.487171 -0.000018 -1.612554 10 1 0 1.260937 1.299846 -1.112212 11 1 0 -0.343992 2.147135 -1.326046 12 1 0 1.260937 1.299846 1.112212 13 1 0 -0.344043 -2.147104 1.326035 14 1 0 1.260929 -1.299895 1.112175 15 1 0 1.260929 -1.299895 -1.112175 16 1 0 -0.344043 -2.147104 -1.326035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427040 3.5759323 2.2841694 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2482886470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974783 0.000000 0.000000 0.223155 Ang= 25.79 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543077568 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012506 -0.000012799 0.000102172 2 6 0.000022462 0.000006445 0.000113120 3 6 -0.000018620 0.000002877 0.000106593 4 6 -0.000018620 0.000002877 -0.000106593 5 6 0.000022462 0.000006445 -0.000113120 6 6 -0.000012506 -0.000012799 -0.000102172 7 1 0.000010710 -0.000019785 0.000024892 8 1 0.000008908 0.000001054 -0.000006539 9 1 0.000008908 0.000001054 0.000006539 10 1 -0.000013322 -0.000001959 -0.000010415 11 1 0.000010710 -0.000019785 -0.000024892 12 1 -0.000013322 -0.000001959 0.000010415 13 1 0.000014148 0.000019168 0.000024429 14 1 -0.000011781 0.000004999 0.000012576 15 1 -0.000011781 0.000004999 -0.000012576 16 1 0.000014148 0.000019168 -0.000024429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113120 RMS 0.000040230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197125 RMS 0.000033247 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03726 0.00243 0.00758 0.00843 0.01296 Eigenvalues --- 0.01477 0.02528 0.02669 0.03202 0.03334 Eigenvalues --- 0.03977 0.04145 0.04423 0.05102 0.05430 Eigenvalues --- 0.05511 0.05568 0.05673 0.05888 0.06212 Eigenvalues --- 0.06895 0.07275 0.08059 0.10987 0.11034 Eigenvalues --- 0.12232 0.13649 0.18650 0.37725 0.37850 Eigenvalues --- 0.38206 0.38332 0.38579 0.38808 0.38823 Eigenvalues --- 0.38864 0.38879 0.38883 0.40903 0.46129 Eigenvalues --- 0.46391 0.54672 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56728 -0.56713 0.12135 -0.12135 -0.12132 D41 D18 D33 D5 D38 1 0.12132 -0.11935 0.11935 -0.11911 0.11911 RFO step: Lambda0=1.307694474D-10 Lambda=-2.45297684D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130607 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 -0.00002 0.00000 -0.00028 -0.00028 2.63288 R2 4.16189 0.00019 0.00000 0.00770 0.00770 4.16960 R3 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R5 2.63313 -0.00002 0.00000 -0.00025 -0.00025 2.63289 R6 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16192 0.00020 0.00000 0.00768 0.00768 4.16960 R8 2.05417 -0.00002 0.00000 -0.00008 -0.00008 2.05410 R9 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05384 R10 2.63313 -0.00002 0.00000 -0.00025 -0.00025 2.63289 R11 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05384 R12 2.05417 -0.00002 0.00000 -0.00008 -0.00008 2.05410 R13 2.63316 -0.00002 0.00000 -0.00028 -0.00028 2.63288 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R15 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R16 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 A1 1.80700 0.00002 0.00000 -0.00070 -0.00070 1.80630 A2 2.08952 -0.00001 0.00000 0.00027 0.00027 2.08979 A3 2.07537 0.00000 0.00000 0.00035 0.00035 2.07571 A4 1.77916 0.00002 0.00000 -0.00002 -0.00002 1.77914 A5 1.58094 -0.00001 0.00000 -0.00122 -0.00122 1.57972 A6 1.99683 0.00000 0.00000 0.00038 0.00038 1.99721 A7 2.13318 -0.00004 0.00000 0.00051 0.00051 2.13368 A8 2.04459 0.00001 0.00000 0.00007 0.00007 2.04466 A9 2.04457 0.00002 0.00000 0.00010 0.00010 2.04466 A10 1.80700 0.00002 0.00000 -0.00070 -0.00070 1.80630 A11 2.08948 -0.00001 0.00000 0.00032 0.00032 2.08980 A12 2.07543 -0.00001 0.00000 0.00027 0.00027 2.07570 A13 1.77914 0.00002 0.00000 0.00000 0.00000 1.77914 A14 1.58090 -0.00001 0.00000 -0.00118 -0.00118 1.57972 A15 1.99684 0.00000 0.00000 0.00037 0.00037 1.99721 A16 1.80700 0.00002 0.00000 -0.00070 -0.00070 1.80630 A17 1.58090 -0.00001 0.00000 -0.00118 -0.00118 1.57972 A18 1.77914 0.00002 0.00000 0.00000 0.00000 1.77914 A19 2.07543 -0.00001 0.00000 0.00027 0.00027 2.07570 A20 2.08948 -0.00001 0.00000 0.00032 0.00032 2.08980 A21 1.99684 0.00000 0.00000 0.00037 0.00037 1.99721 A22 2.13318 -0.00004 0.00000 0.00051 0.00051 2.13368 A23 2.04457 0.00002 0.00000 0.00010 0.00010 2.04466 A24 2.04459 0.00001 0.00000 0.00007 0.00007 2.04466 A25 1.80700 0.00002 0.00000 -0.00070 -0.00070 1.80630 A26 1.58094 -0.00001 0.00000 -0.00122 -0.00122 1.57972 A27 1.77916 0.00002 0.00000 -0.00002 -0.00002 1.77914 A28 2.07537 0.00000 0.00000 0.00035 0.00035 2.07571 A29 2.08952 -0.00001 0.00000 0.00027 0.00027 2.08979 A30 1.99683 0.00000 0.00000 0.00038 0.00038 1.99721 D1 1.11940 -0.00003 0.00000 0.00120 0.00120 1.12060 D2 -1.64372 -0.00001 0.00000 -0.00083 -0.00083 -1.64455 D3 3.08259 0.00001 0.00000 0.00080 0.00080 3.08339 D4 0.31946 0.00002 0.00000 -0.00122 -0.00122 0.31825 D5 -0.59675 -0.00002 0.00000 0.00295 0.00295 -0.59380 D6 2.92331 -0.00001 0.00000 0.00092 0.00092 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09405 0.00000 0.00000 0.00009 0.00009 -2.09397 D9 2.17986 0.00000 0.00000 -0.00001 -0.00001 2.17985 D10 -2.17986 0.00000 0.00000 0.00001 0.00001 -2.17985 D11 2.00928 0.00000 0.00000 0.00010 0.00010 2.00937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09405 0.00000 0.00000 -0.00009 -0.00009 2.09397 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00928 0.00000 0.00000 -0.00010 -0.00010 -2.00937 D16 -1.11940 0.00003 0.00000 -0.00120 -0.00120 -1.12060 D17 -3.08254 -0.00001 0.00000 -0.00086 -0.00086 -3.08340 D18 0.59672 0.00003 0.00000 -0.00292 -0.00292 0.59380 D19 1.64373 0.00001 0.00000 0.00082 0.00082 1.64455 D20 -0.31941 -0.00003 0.00000 0.00116 0.00116 -0.31825 D21 -2.92333 0.00001 0.00000 -0.00091 -0.00091 -2.92424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 -0.00001 0.00000 -0.00016 -0.00016 2.09395 D24 -2.17980 -0.00001 0.00000 -0.00006 -0.00006 -2.17986 D25 2.17980 0.00001 0.00000 0.00006 0.00006 2.17986 D26 -2.00927 0.00000 0.00000 -0.00010 -0.00010 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00001 0.00000 0.00016 0.00016 -2.09395 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00927 0.00000 0.00000 0.00010 0.00010 2.00938 D31 1.11940 -0.00003 0.00000 0.00120 0.00120 1.12060 D32 -1.64373 -0.00001 0.00000 -0.00082 -0.00082 -1.64455 D33 -0.59672 -0.00003 0.00000 0.00292 0.00292 -0.59380 D34 2.92333 -0.00001 0.00000 0.00091 0.00091 2.92424 D35 3.08254 0.00001 0.00000 0.00086 0.00086 3.08340 D36 0.31941 0.00003 0.00000 -0.00116 -0.00116 0.31825 D37 -1.11940 0.00003 0.00000 -0.00120 -0.00120 -1.12060 D38 0.59675 0.00002 0.00000 -0.00295 -0.00295 0.59380 D39 -3.08259 -0.00001 0.00000 -0.00080 -0.00080 -3.08339 D40 1.64372 0.00001 0.00000 0.00083 0.00083 1.64455 D41 -2.92331 0.00001 0.00000 -0.00092 -0.00092 -2.92424 D42 -0.31946 -0.00002 0.00000 0.00122 0.00122 -0.31825 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003852 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-1.226422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176596 1.220047 1.103228 2 6 0 -0.412418 -0.000015 1.428327 3 6 0 0.176644 -1.220057 1.103230 4 6 0 0.176644 -1.220057 -1.103230 5 6 0 -0.412418 -0.000015 -1.428327 6 6 0 0.176596 1.220047 -1.103228 7 1 0 -0.344402 2.147162 1.328057 8 1 0 -1.487627 -0.000033 1.614074 9 1 0 -1.487627 -0.000033 -1.614074 10 1 0 1.260472 1.299744 -1.112924 11 1 0 -0.344402 2.147162 -1.328057 12 1 0 1.260472 1.299744 1.112924 13 1 0 -0.344307 -2.147198 1.328060 14 1 0 1.260525 -1.299699 1.112928 15 1 0 1.260525 -1.299699 -1.112928 16 1 0 -0.344307 -2.147198 -1.328060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440104 1.393264 0.000000 4 C 3.289767 2.871284 2.206459 0.000000 5 C 2.871282 2.856653 2.871284 1.393264 0.000000 6 C 2.206457 2.871282 3.289767 2.440104 1.393262 7 H 1.086981 2.150593 3.414704 4.185786 3.494660 8 H 2.125840 1.091135 2.125845 3.412037 3.226806 9 H 3.412033 3.226806 3.412037 2.125845 1.091135 10 H 2.468294 3.308458 3.526389 2.743023 2.141825 11 H 2.653701 3.494660 4.185786 3.414704 2.150593 12 H 1.086846 2.141825 2.743023 3.526389 3.308458 13 H 3.414707 2.150601 1.086981 2.653704 3.494667 14 H 2.743012 2.141820 1.086847 2.468298 3.308457 15 H 3.526382 3.308457 2.468298 1.086847 2.141820 16 H 4.185790 3.494667 2.653704 1.086981 2.150601 6 7 8 9 10 6 C 0.000000 7 H 2.653701 0.000000 8 H 3.412033 2.449330 0.000000 9 H 2.125840 3.817532 3.228149 0.000000 10 H 1.086846 3.041731 4.083870 3.081010 0.000000 11 H 1.086981 2.656114 3.817532 2.449330 1.827572 12 H 2.468294 1.827572 3.081010 4.083870 2.225849 13 H 4.185790 4.294360 2.449347 3.817545 4.518310 14 H 3.526382 3.808270 3.081009 4.083872 3.422210 15 H 2.743012 4.518301 4.083872 3.081009 2.599443 16 H 3.414707 5.049404 3.817545 2.449347 3.808281 11 12 13 14 15 11 H 0.000000 12 H 3.041731 0.000000 13 H 5.049404 3.808281 0.000000 14 H 4.518301 2.599443 1.827573 0.000000 15 H 3.808270 3.422210 3.041736 2.225856 0.000000 16 H 4.294360 4.518310 2.656119 3.041736 1.827573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689910 1.021716 1.103228 2 6 0 -0.370990 0.179113 1.428327 3 6 0 -0.370990 -1.175691 1.103230 4 6 0 -0.370990 -1.175691 -1.103230 5 6 0 -0.370990 0.179113 -1.428327 6 6 0 0.689910 1.021716 -1.103228 7 1 0 0.623842 2.083137 1.328057 8 1 0 -1.339256 0.646592 1.614074 9 1 0 -1.339256 0.646592 -1.614074 10 1 0 1.700625 0.622221 -1.112924 11 1 0 0.623842 2.083137 -1.328057 12 1 0 1.700625 0.622221 1.112924 13 1 0 -1.243238 -1.784102 1.328060 14 1 0 0.570449 -1.718677 1.112928 15 1 0 0.570449 -1.718677 -1.112928 16 1 0 -1.243238 -1.784102 -1.328060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424219 3.5676547 2.2807561 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1550076168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974818 0.000000 0.000000 0.223002 Ang= 25.77 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543078174 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008673 -0.000005081 -0.000015068 2 6 -0.000016228 0.000005632 0.000020523 3 6 0.000002262 -0.000002655 -0.000008498 4 6 0.000002262 -0.000002655 0.000008498 5 6 -0.000016228 0.000005632 -0.000020523 6 6 0.000008673 -0.000005081 0.000015068 7 1 0.000003680 -0.000005846 0.000002844 8 1 0.000009598 0.000001947 -0.000001867 9 1 0.000009598 0.000001947 0.000001867 10 1 -0.000005066 0.000001771 -0.000002667 11 1 0.000003680 -0.000005846 -0.000002844 12 1 -0.000005066 0.000001771 0.000002667 13 1 0.000002534 0.000006105 0.000002253 14 1 -0.000005454 -0.000001873 0.000003667 15 1 -0.000005454 -0.000001873 -0.000003667 16 1 0.000002534 0.000006105 -0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020523 RMS 0.000007679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010787 RMS 0.000003657 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03726 0.00243 0.00758 0.00933 0.01296 Eigenvalues --- 0.01477 0.02528 0.02669 0.03197 0.03334 Eigenvalues --- 0.03977 0.04145 0.04423 0.05102 0.05430 Eigenvalues --- 0.05511 0.05568 0.05673 0.05890 0.06212 Eigenvalues --- 0.06914 0.07274 0.08092 0.10987 0.11034 Eigenvalues --- 0.12232 0.13649 0.18640 0.37725 0.37840 Eigenvalues --- 0.38206 0.38332 0.38579 0.38806 0.38808 Eigenvalues --- 0.38864 0.38877 0.38879 0.40903 0.46128 Eigenvalues --- 0.46391 0.54653 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 0.56980 -0.56457 -0.12177 0.12177 0.12099 D6 D33 D18 D38 D5 1 -0.12099 0.12060 -0.12060 0.11798 -0.11798 RFO step: Lambda0=2.712071435D-10 Lambda=-1.20694033D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004392 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R2 4.16960 0.00000 0.00000 -0.00026 -0.00026 4.16934 R3 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R4 2.05384 -0.00001 0.00000 -0.00001 -0.00001 2.05383 R5 2.63289 0.00000 0.00000 0.00003 0.00003 2.63292 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16960 0.00001 0.00000 -0.00032 -0.00032 4.16928 R8 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R9 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63289 0.00000 0.00000 0.00003 0.00003 2.63292 R11 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R12 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R13 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00001 -0.00001 2.05383 R16 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 A1 1.80630 0.00000 0.00000 0.00008 0.00008 1.80638 A2 2.08979 0.00000 0.00000 -0.00006 -0.00006 2.08973 A3 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A4 1.77914 0.00000 0.00000 0.00007 0.00007 1.77921 A5 1.57972 0.00000 0.00000 0.00004 0.00004 1.57975 A6 1.99721 0.00000 0.00000 -0.00004 -0.00004 1.99717 A7 2.13368 -0.00001 0.00000 -0.00008 -0.00008 2.13361 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00001 0.00000 0.00002 0.00002 2.04468 A10 1.80630 0.00000 0.00000 0.00009 0.00009 1.80639 A11 2.08980 0.00000 0.00000 -0.00004 -0.00004 2.08976 A12 2.07570 0.00000 0.00000 -0.00004 -0.00004 2.07566 A13 1.77914 0.00000 0.00000 0.00008 0.00008 1.77922 A14 1.57972 0.00000 0.00000 0.00007 0.00007 1.57979 A15 1.99721 0.00000 0.00000 -0.00005 -0.00005 1.99716 A16 1.80630 0.00000 0.00000 0.00009 0.00009 1.80639 A17 1.57972 0.00000 0.00000 0.00007 0.00007 1.57979 A18 1.77914 0.00000 0.00000 0.00008 0.00008 1.77922 A19 2.07570 0.00000 0.00000 -0.00004 -0.00004 2.07566 A20 2.08980 0.00000 0.00000 -0.00004 -0.00004 2.08976 A21 1.99721 0.00000 0.00000 -0.00005 -0.00005 1.99716 A22 2.13368 -0.00001 0.00000 -0.00008 -0.00008 2.13361 A23 2.04466 0.00001 0.00000 0.00002 0.00002 2.04468 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80630 0.00000 0.00000 0.00008 0.00008 1.80638 A26 1.57972 0.00000 0.00000 0.00004 0.00004 1.57975 A27 1.77914 0.00000 0.00000 0.00007 0.00007 1.77921 A28 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A29 2.08979 0.00000 0.00000 -0.00006 -0.00006 2.08973 A30 1.99721 0.00000 0.00000 -0.00004 -0.00004 1.99717 D1 1.12060 0.00000 0.00000 -0.00013 -0.00013 1.12047 D2 -1.64455 0.00000 0.00000 0.00000 0.00000 -1.64455 D3 3.08339 0.00000 0.00000 -0.00002 -0.00002 3.08337 D4 0.31825 0.00000 0.00000 0.00011 0.00011 0.31836 D5 -0.59380 0.00000 0.00000 -0.00022 -0.00022 -0.59402 D6 2.92424 0.00000 0.00000 -0.00009 -0.00009 2.92415 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09397 0.00000 0.00000 -0.00003 -0.00003 -2.09399 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17984 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17984 D11 2.00937 0.00000 0.00000 -0.00003 -0.00003 2.00935 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09397 0.00000 0.00000 0.00003 0.00003 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 0.00003 0.00003 -2.00935 D16 -1.12060 0.00000 0.00000 0.00013 0.00013 -1.12047 D17 -3.08340 0.00000 0.00000 -0.00002 -0.00002 -3.08342 D18 0.59380 0.00000 0.00000 0.00025 0.00025 0.59405 D19 1.64455 0.00000 0.00000 -0.00001 -0.00001 1.64454 D20 -0.31825 0.00000 0.00000 -0.00015 -0.00015 -0.31841 D21 -2.92424 0.00000 0.00000 0.00012 0.00012 -2.92412 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 D24 -2.17986 0.00000 0.00000 -0.00003 -0.00003 -2.17989 D25 2.17986 0.00000 0.00000 0.00003 0.00003 2.17989 D26 -2.00938 0.00000 0.00000 0.00002 0.00002 -2.00935 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09395 0.00000 0.00000 0.00001 0.00001 -2.09394 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00935 D31 1.12060 0.00000 0.00000 -0.00013 -0.00013 1.12047 D32 -1.64455 0.00000 0.00000 0.00001 0.00001 -1.64454 D33 -0.59380 0.00000 0.00000 -0.00025 -0.00025 -0.59405 D34 2.92424 0.00000 0.00000 -0.00012 -0.00012 2.92412 D35 3.08340 0.00000 0.00000 0.00002 0.00002 3.08342 D36 0.31825 0.00000 0.00000 0.00015 0.00015 0.31841 D37 -1.12060 0.00000 0.00000 0.00013 0.00013 -1.12047 D38 0.59380 0.00000 0.00000 0.00022 0.00022 0.59402 D39 -3.08339 0.00000 0.00000 0.00002 0.00002 -3.08337 D40 1.64455 0.00000 0.00000 0.00000 0.00000 1.64455 D41 -2.92424 0.00000 0.00000 0.00009 0.00009 -2.92415 D42 -0.31825 0.00000 0.00000 -0.00011 -0.00011 -0.31836 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-5.899100D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2065 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4936 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.736 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9296 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9371 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5112 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4317 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2511 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1502 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4935 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7365 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9372 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5113 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4317 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4935 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5113 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9372 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7365 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4317 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2511 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1504 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4936 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5112 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9371 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9296 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.736 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4317 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2056 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2257 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2342 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0222 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5465 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9754 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8959 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8959 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1287 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9754 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1287 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2055 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6658 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0222 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2257 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2345 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5466 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9747 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1287 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9747 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1287 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2055 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2257 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0222 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5466 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6658 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2345 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2056 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0222 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2257 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5465 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176596 1.220047 1.103228 2 6 0 -0.412418 -0.000015 1.428327 3 6 0 0.176644 -1.220057 1.103230 4 6 0 0.176644 -1.220057 -1.103230 5 6 0 -0.412418 -0.000015 -1.428327 6 6 0 0.176596 1.220047 -1.103228 7 1 0 -0.344402 2.147162 1.328057 8 1 0 -1.487627 -0.000033 1.614074 9 1 0 -1.487627 -0.000033 -1.614074 10 1 0 1.260472 1.299744 -1.112924 11 1 0 -0.344402 2.147162 -1.328057 12 1 0 1.260472 1.299744 1.112924 13 1 0 -0.344307 -2.147198 1.328060 14 1 0 1.260525 -1.299699 1.112928 15 1 0 1.260525 -1.299699 -1.112928 16 1 0 -0.344307 -2.147198 -1.328060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440104 1.393264 0.000000 4 C 3.289767 2.871284 2.206459 0.000000 5 C 2.871282 2.856653 2.871284 1.393264 0.000000 6 C 2.206457 2.871282 3.289767 2.440104 1.393262 7 H 1.086981 2.150593 3.414704 4.185786 3.494660 8 H 2.125840 1.091135 2.125845 3.412037 3.226806 9 H 3.412033 3.226806 3.412037 2.125845 1.091135 10 H 2.468294 3.308458 3.526389 2.743023 2.141825 11 H 2.653701 3.494660 4.185786 3.414704 2.150593 12 H 1.086846 2.141825 2.743023 3.526389 3.308458 13 H 3.414707 2.150601 1.086981 2.653704 3.494667 14 H 2.743012 2.141820 1.086847 2.468298 3.308457 15 H 3.526382 3.308457 2.468298 1.086847 2.141820 16 H 4.185790 3.494667 2.653704 1.086981 2.150601 6 7 8 9 10 6 C 0.000000 7 H 2.653701 0.000000 8 H 3.412033 2.449330 0.000000 9 H 2.125840 3.817532 3.228149 0.000000 10 H 1.086846 3.041731 4.083870 3.081010 0.000000 11 H 1.086981 2.656114 3.817532 2.449330 1.827572 12 H 2.468294 1.827572 3.081010 4.083870 2.225849 13 H 4.185790 4.294360 2.449347 3.817545 4.518310 14 H 3.526382 3.808270 3.081009 4.083872 3.422210 15 H 2.743012 4.518301 4.083872 3.081009 2.599443 16 H 3.414707 5.049404 3.817545 2.449347 3.808281 11 12 13 14 15 11 H 0.000000 12 H 3.041731 0.000000 13 H 5.049404 3.808281 0.000000 14 H 4.518301 2.599443 1.827573 0.000000 15 H 3.808270 3.422210 3.041736 2.225856 0.000000 16 H 4.294360 4.518310 2.656119 3.041736 1.827573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689910 1.021716 1.103228 2 6 0 -0.370990 0.179113 1.428327 3 6 0 -0.370990 -1.175691 1.103230 4 6 0 -0.370990 -1.175691 -1.103230 5 6 0 -0.370990 0.179113 -1.428327 6 6 0 0.689910 1.021716 -1.103228 7 1 0 0.623842 2.083137 1.328057 8 1 0 -1.339256 0.646592 1.614074 9 1 0 -1.339256 0.646592 -1.614074 10 1 0 1.700625 0.622221 -1.112924 11 1 0 0.623842 2.083137 -1.328057 12 1 0 1.700625 0.622221 1.112924 13 1 0 -1.243238 -1.784102 1.328060 14 1 0 0.570449 -1.718677 1.112928 15 1 0 0.570449 -1.718677 -1.112928 16 1 0 -1.243238 -1.784102 -1.328060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424219 3.5676547 2.2807561 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00845 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14036 0.17728 0.18735 0.19102 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32842 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55847 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72811 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87105 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01383 1.09315 Alpha virt. eigenvalues -- 1.13654 1.21506 1.21895 1.27763 1.42529 Alpha virt. eigenvalues -- 1.53007 1.53114 1.53264 1.60722 1.64536 Alpha virt. eigenvalues -- 1.73585 1.78180 1.81235 1.86662 1.89410 Alpha virt. eigenvalues -- 1.96350 2.01936 2.05456 2.05797 2.06422 Alpha virt. eigenvalues -- 2.07102 2.13713 2.17971 2.25918 2.25974 Alpha virt. eigenvalues -- 2.30144 2.31330 2.35462 2.50896 2.51907 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81152 2.85079 Alpha virt. eigenvalues -- 2.89320 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092704 0.566538 -0.042806 -0.021211 -0.023329 0.107690 2 C 0.566538 4.723819 0.566536 -0.023331 -0.041581 -0.023329 3 C -0.042806 0.566536 5.092706 0.107694 -0.023331 -0.021211 4 C -0.021211 -0.023331 0.107694 5.092706 0.566536 -0.042806 5 C -0.023329 -0.041581 -0.023331 0.566536 4.723819 0.566538 6 C 0.107690 -0.023329 -0.021211 -0.042806 0.566538 5.092704 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007198 8 H -0.054233 0.377116 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377116 -0.054233 10 H -0.013111 -0.001340 0.001184 -0.008943 -0.035406 0.370461 11 H -0.007198 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370461 -0.035406 -0.008943 0.001184 -0.001340 -0.013111 13 H 0.005211 -0.025869 0.364841 -0.007197 0.000374 0.000207 14 H -0.008943 -0.035406 0.370460 -0.013112 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013112 0.370460 -0.035406 -0.008943 16 H 0.000207 0.000374 -0.007197 0.364841 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013111 -0.007198 0.370461 2 C -0.025870 0.377116 -0.001130 -0.001340 0.000374 -0.035406 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054234 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377116 -0.035406 -0.025870 -0.001340 6 C -0.007198 0.000339 -0.054233 0.370461 0.364840 -0.013111 7 H 0.567511 -0.007031 0.000054 0.000861 -0.001473 -0.041528 8 H -0.007031 0.617627 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617627 0.005750 -0.007031 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575628 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000861 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000861 0.575628 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025869 -0.035406 -0.001340 0.000374 3 C 0.364841 0.370460 -0.013112 -0.007197 4 C -0.007197 -0.013112 0.370460 0.364841 5 C 0.000374 -0.001340 -0.035406 -0.025869 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567506 -0.041528 0.000861 -0.001473 14 H -0.041528 0.575629 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575629 -0.041528 16 H -0.001473 0.000861 -0.041528 0.567506 Mulliken charges: 1 1 C -0.338340 2 C -0.020154 3 C -0.338344 4 C -0.338344 5 C -0.020154 6 C -0.338340 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145582 11 H 0.144314 12 H 0.145582 13 H 0.144314 14 H 0.145582 15 H 0.145582 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096893 3 C -0.048447 4 C -0.048447 5 C 0.096893 6 C -0.048445 Electronic spatial extent (au): = 605.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0551 Y= -0.0266 Z= 0.0000 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6027 YY= -35.5762 ZZ= -42.4901 XY= 0.0168 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2869 YY= 2.3135 ZZ= -4.6004 XY= 0.0168 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0944 YYY= 1.5381 ZZZ= 0.0000 XYY= -0.3975 XXY= -1.3920 XXZ= 0.0000 XZZ= -2.2720 YZZ= 1.0969 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4119 YYYY= -277.8618 ZZZZ= -436.0693 XXXY= -44.8330 XXXZ= 0.0000 YYYX= -42.9552 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0879 XXZZ= -86.6588 YYZZ= -111.8193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8394 N-N= 2.251550076168D+02 E-N=-9.924573955582D+02 KE= 2.321694230347D+02 Symmetry A' KE= 1.160488142534D+02 Symmetry A" KE= 1.161206087813D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C6H10|JL8013|16-Oct -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Boat_TS_reopt_DFT6_31||0,1|C,0.1765956464, 1.2200471494,1.1032283361|C,-0.4124180803,-0.0000152771,1.4283265243|C ,0.176643565,-1.2200569758,1.1032295551|C,0.176643565,-1.2200569758,-1 .1032295551|C,-0.4124180803,-0.0000152771,-1.4283265243|C,0.1765956464 ,1.2200471494,-1.1032283361|H,-0.3444015003,2.1471622247,1.3280569803| H,-1.4876268026,-0.0000331939,1.6140742928|H,-1.4876268026,-0.00003319 39,-1.6140742928|H,1.2604724431,1.2997437845,-1.1129243497|H,-0.344401 5003,2.1471622247,-1.3280569803|H,1.2604724431,1.2997437845,1.11292434 97|H,-0.3443070019,-2.1471975706,1.3280595567|H,1.2605249681,-1.299698 7994,1.1129279216|H,1.2605249681,-1.2996987994,-1.1129279216|H,-0.3443 070019,-2.1471975706,-1.3280595567||Version=EM64W-G09RevD.01|State=1-A '|HF=-234.5430782|RMSD=2.592e-009|RMSF=7.679e-006|Dipole=0.024062,-0.0 000008,0.|Quadrupole=1.6942573,1.7260506,-3.4203079,0.0000242,0.,0.|PG =CS [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:19:33 2015. 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=4,11=1,29=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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.chk" --------------------- Boat_TS_reopt_DFT6_31 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1765956464,1.2200471494,1.1032283361 C,0,-0.4124180803,-0.0000152771,1.4283265243 C,0,0.176643565,-1.2200569758,1.1032295551 C,0,0.176643565,-1.2200569758,-1.1032295551 C,0,-0.4124180803,-0.0000152771,-1.4283265243 C,0,0.1765956464,1.2200471494,-1.1032283361 H,0,-0.3444015003,2.1471622247,1.3280569803 H,0,-1.4876268026,-0.0000331939,1.6140742928 H,0,-1.4876268026,-0.0000331939,-1.6140742928 H,0,1.2604724431,1.2997437845,-1.1129243497 H,0,-0.3444015003,2.1471622247,-1.3280569803 H,0,1.2604724431,1.2997437845,1.1129243497 H,0,-0.3443070019,-2.1471975706,1.3280595567 H,0,1.2605249681,-1.2996987994,1.1129279216 H,0,1.2605249681,-1.2996987994,-1.1129279216 H,0,-0.3443070019,-2.1471975706,-1.3280595567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2065 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2065 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4936 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.736 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9296 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9371 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5112 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4317 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2511 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1502 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1504 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4935 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7365 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9289 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9372 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5113 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4317 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4935 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5113 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9372 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9289 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7365 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4317 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2511 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1504 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1502 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4936 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5112 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9371 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9296 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.736 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4317 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2056 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2257 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6655 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2342 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0222 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5465 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9754 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8959 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8959 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1287 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9754 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1287 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.2055 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6658 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0222 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2257 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2345 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5466 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9747 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8966 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8966 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1287 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9747 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1287 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2055 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2257 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0222 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5466 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6658 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2345 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.2056 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0222 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6655 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2257 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5465 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176596 1.220047 1.103228 2 6 0 -0.412418 -0.000015 1.428327 3 6 0 0.176644 -1.220057 1.103230 4 6 0 0.176644 -1.220057 -1.103230 5 6 0 -0.412418 -0.000015 -1.428327 6 6 0 0.176596 1.220047 -1.103228 7 1 0 -0.344402 2.147162 1.328057 8 1 0 -1.487627 -0.000033 1.614074 9 1 0 -1.487627 -0.000033 -1.614074 10 1 0 1.260472 1.299744 -1.112924 11 1 0 -0.344402 2.147162 -1.328057 12 1 0 1.260472 1.299744 1.112924 13 1 0 -0.344307 -2.147198 1.328060 14 1 0 1.260525 -1.299699 1.112928 15 1 0 1.260525 -1.299699 -1.112928 16 1 0 -0.344307 -2.147198 -1.328060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393262 0.000000 3 C 2.440104 1.393264 0.000000 4 C 3.289767 2.871284 2.206459 0.000000 5 C 2.871282 2.856653 2.871284 1.393264 0.000000 6 C 2.206457 2.871282 3.289767 2.440104 1.393262 7 H 1.086981 2.150593 3.414704 4.185786 3.494660 8 H 2.125840 1.091135 2.125845 3.412037 3.226806 9 H 3.412033 3.226806 3.412037 2.125845 1.091135 10 H 2.468294 3.308458 3.526389 2.743023 2.141825 11 H 2.653701 3.494660 4.185786 3.414704 2.150593 12 H 1.086846 2.141825 2.743023 3.526389 3.308458 13 H 3.414707 2.150601 1.086981 2.653704 3.494667 14 H 2.743012 2.141820 1.086847 2.468298 3.308457 15 H 3.526382 3.308457 2.468298 1.086847 2.141820 16 H 4.185790 3.494667 2.653704 1.086981 2.150601 6 7 8 9 10 6 C 0.000000 7 H 2.653701 0.000000 8 H 3.412033 2.449330 0.000000 9 H 2.125840 3.817532 3.228149 0.000000 10 H 1.086846 3.041731 4.083870 3.081010 0.000000 11 H 1.086981 2.656114 3.817532 2.449330 1.827572 12 H 2.468294 1.827572 3.081010 4.083870 2.225849 13 H 4.185790 4.294360 2.449347 3.817545 4.518310 14 H 3.526382 3.808270 3.081009 4.083872 3.422210 15 H 2.743012 4.518301 4.083872 3.081009 2.599443 16 H 3.414707 5.049404 3.817545 2.449347 3.808281 11 12 13 14 15 11 H 0.000000 12 H 3.041731 0.000000 13 H 5.049404 3.808281 0.000000 14 H 4.518301 2.599443 1.827573 0.000000 15 H 3.808270 3.422210 3.041736 2.225856 0.000000 16 H 4.294360 4.518310 2.656119 3.041736 1.827573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689910 1.021716 1.103228 2 6 0 -0.370990 0.179113 1.428327 3 6 0 -0.370990 -1.175691 1.103230 4 6 0 -0.370990 -1.175691 -1.103230 5 6 0 -0.370990 0.179113 -1.428327 6 6 0 0.689910 1.021716 -1.103228 7 1 0 0.623842 2.083137 1.328057 8 1 0 -1.339256 0.646592 1.614074 9 1 0 -1.339256 0.646592 -1.614074 10 1 0 1.700625 0.622221 -1.112924 11 1 0 0.623842 2.083137 -1.328057 12 1 0 1.700625 0.622221 1.112924 13 1 0 -1.243238 -1.784102 1.328060 14 1 0 0.570449 -1.718677 1.112928 15 1 0 0.570449 -1.718677 -1.112928 16 1 0 -1.243238 -1.784102 -1.328060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424219 3.5676547 2.2807561 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1550076168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\part1.2\Boat_TS_reopt_DFT6_31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543078174 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -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 symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.85D+01 1.00D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.34D-01 1.01D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.54D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.53D-06 3.19D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D-08 1.56D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-11 4.71D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.28D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00176 0.00845 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14036 0.17728 0.18735 0.19102 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32842 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55847 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72811 Alpha virt. eigenvalues -- 0.78199 0.79569 0.83973 0.85402 0.87105 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01383 1.09315 Alpha virt. eigenvalues -- 1.13654 1.21506 1.21895 1.27763 1.42529 Alpha virt. eigenvalues -- 1.53007 1.53114 1.53264 1.60722 1.64536 Alpha virt. eigenvalues -- 1.73585 1.78180 1.81235 1.86662 1.89410 Alpha virt. eigenvalues -- 1.96350 2.01936 2.05456 2.05797 2.06422 Alpha virt. eigenvalues -- 2.07102 2.13713 2.17971 2.25918 2.25974 Alpha virt. eigenvalues -- 2.30144 2.31330 2.35462 2.50896 2.51907 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81152 2.85079 Alpha virt. eigenvalues -- 2.89320 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092704 0.566538 -0.042806 -0.021211 -0.023329 0.107690 2 C 0.566538 4.723819 0.566536 -0.023331 -0.041581 -0.023329 3 C -0.042806 0.566536 5.092706 0.107694 -0.023331 -0.021211 4 C -0.021211 -0.023331 0.107694 5.092706 0.566536 -0.042806 5 C -0.023329 -0.041581 -0.023331 0.566536 4.723819 0.566538 6 C 0.107690 -0.023329 -0.021211 -0.042806 0.566538 5.092704 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007198 8 H -0.054233 0.377116 -0.054234 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054234 0.377116 -0.054233 10 H -0.013111 -0.001340 0.001184 -0.008943 -0.035406 0.370461 11 H -0.007198 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370461 -0.035406 -0.008943 0.001184 -0.001340 -0.013111 13 H 0.005211 -0.025869 0.364841 -0.007197 0.000374 0.000207 14 H -0.008943 -0.035406 0.370460 -0.013112 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013112 0.370460 -0.035406 -0.008943 16 H 0.000207 0.000374 -0.007197 0.364841 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013111 -0.007198 0.370461 2 C -0.025870 0.377116 -0.001130 -0.001340 0.000374 -0.035406 3 C 0.005211 -0.054234 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054234 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377116 -0.035406 -0.025870 -0.001340 6 C -0.007198 0.000339 -0.054233 0.370461 0.364840 -0.013111 7 H 0.567511 -0.007031 0.000054 0.000861 -0.001473 -0.041528 8 H -0.007031 0.617627 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617627 0.005750 -0.007031 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575628 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000861 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000861 0.575628 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025869 -0.035406 -0.001340 0.000374 3 C 0.364841 0.370460 -0.013112 -0.007197 4 C -0.007197 -0.013112 0.370460 0.364841 5 C 0.000374 -0.001340 -0.035406 -0.025869 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567506 -0.041528 0.000861 -0.001473 14 H -0.041528 0.575629 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575629 -0.041528 16 H -0.001473 0.000861 -0.041528 0.567506 Mulliken charges: 1 1 C -0.338340 2 C -0.020154 3 C -0.338344 4 C -0.338344 5 C -0.020154 6 C -0.338340 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145582 11 H 0.144314 12 H 0.145582 13 H 0.144314 14 H 0.145582 15 H 0.145582 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096893 3 C -0.048447 4 C -0.048447 5 C 0.096893 6 C -0.048445 APT charges: 1 1 C 0.081408 2 C -0.122212 3 C 0.081400 4 C 0.081400 5 C -0.122212 6 C 0.081408 7 H -0.008531 8 H 0.004252 9 H 0.004252 10 H -0.013892 11 H -0.008531 12 H -0.013892 13 H -0.008529 14 H -0.013897 15 H -0.013897 16 H -0.008529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058985 2 C -0.117960 3 C 0.058975 4 C 0.058975 5 C -0.117960 6 C 0.058985 Electronic spatial extent (au): = 605.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0551 Y= -0.0266 Z= 0.0000 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6027 YY= -35.5762 ZZ= -42.4901 XY= 0.0168 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2869 YY= 2.3135 ZZ= -4.6004 XY= 0.0168 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0944 YYY= 1.5381 ZZZ= 0.0000 XYY= -0.3975 XXY= -1.3920 XXZ= 0.0000 XZZ= -2.2720 YZZ= 1.0969 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.4119 YYYY= -277.8619 ZZZZ= -436.0693 XXXY= -44.8330 XXXZ= 0.0000 YYYX= -42.9552 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0879 XXZZ= -86.6588 YYZZ= -111.8193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8394 N-N= 2.251550076168D+02 E-N=-9.924573957909D+02 KE= 2.321694231529D+02 Symmetry A' KE= 1.160488143142D+02 Symmetry A" KE= 1.161206088388D+02 Exact polarizability: 60.105 10.065 76.094 0.000 0.000 72.789 Approx polarizability: 92.729 22.889 129.088 0.000 0.000 124.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.2705 -11.3022 -4.7623 0.0007 0.0008 0.0009 Low frequencies --- 4.5835 133.6765 259.9830 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6516906 1.0744748 4.5914363 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 -- -532.2705 133.6760 259.9830 Red. masses -- 9.1942 2.2404 6.7958 Frc consts -- 1.5347 0.0236 0.2706 IR Inten -- 0.3297 0.0000 0.2924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.43 -0.12 0.11 0.01 0.02 0.01 0.35 2 6 0.03 0.05 0.00 -0.02 -0.04 0.00 -0.02 0.01 0.14 3 6 0.00 -0.03 -0.43 0.16 -0.03 -0.01 0.01 -0.02 0.35 4 6 0.00 -0.03 0.43 -0.16 0.03 -0.01 0.01 -0.02 -0.35 5 6 0.03 0.05 0.00 0.02 0.04 0.00 -0.02 0.01 -0.14 6 6 -0.02 -0.02 -0.43 0.12 -0.11 0.01 0.02 0.01 -0.35 7 1 -0.01 0.02 0.20 -0.31 0.11 -0.04 0.02 0.02 0.28 8 1 0.01 0.01 0.00 -0.08 -0.17 0.00 -0.01 0.01 0.20 9 1 0.01 0.01 0.00 0.08 0.17 0.00 -0.01 0.01 -0.20 10 1 -0.03 -0.02 0.15 0.06 -0.28 0.11 0.00 -0.02 -0.14 11 1 -0.01 0.02 -0.20 0.31 -0.11 -0.04 0.02 0.02 -0.28 12 1 -0.03 -0.02 -0.15 -0.06 0.28 0.11 0.00 -0.02 0.14 13 1 0.03 0.00 -0.20 0.28 -0.18 0.04 0.00 -0.02 0.28 14 1 0.00 -0.04 0.15 0.25 0.12 -0.11 0.02 0.01 0.14 15 1 0.00 -0.04 -0.15 -0.25 -0.12 -0.11 0.02 0.01 -0.14 16 1 0.03 0.00 0.20 -0.28 0.18 0.04 0.00 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 339.0231 382.7954 400.6051 Red. masses -- 4.4912 2.0912 2.0872 Frc consts -- 0.3041 0.1805 0.1974 IR Inten -- 0.0000 5.5599 0.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.12 0.21 -0.08 0.03 -0.07 -0.03 0.05 -0.04 2 6 0.06 0.12 0.00 0.00 0.00 0.15 0.10 -0.05 0.17 3 6 0.03 0.16 -0.20 -0.07 0.04 -0.08 -0.06 -0.01 -0.04 4 6 -0.03 -0.16 -0.20 0.07 -0.04 -0.08 -0.06 -0.01 0.04 5 6 -0.06 -0.12 0.00 0.00 0.00 0.15 0.10 -0.05 -0.17 6 6 -0.11 -0.12 0.21 0.08 -0.03 -0.07 -0.03 0.05 0.04 7 1 0.10 0.12 0.24 -0.05 0.02 -0.02 -0.10 0.03 0.07 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.15 -0.07 0.52 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.15 -0.07 -0.52 10 1 -0.12 -0.13 0.22 0.07 -0.05 -0.26 0.02 0.17 0.18 11 1 -0.10 -0.12 0.24 0.05 -0.02 -0.02 -0.10 0.03 -0.07 12 1 0.12 0.13 0.22 -0.07 0.05 -0.26 0.02 0.17 -0.18 13 1 0.02 0.16 -0.24 -0.05 0.02 -0.02 -0.08 0.06 0.07 14 1 0.03 0.16 -0.21 -0.09 0.02 -0.26 -0.12 -0.12 -0.18 15 1 -0.03 -0.16 -0.21 0.09 -0.02 -0.26 -0.12 -0.12 0.18 16 1 -0.02 -0.16 -0.24 0.05 -0.02 -0.02 -0.08 0.06 -0.07 7 8 9 A" A' A' Frequencies -- 404.1782 436.6507 747.0106 Red. masses -- 1.7311 1.8296 1.4158 Frc consts -- 0.1666 0.2055 0.4655 IR Inten -- 2.7331 0.0473 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.02 0.09 0.03 0.00 -0.03 0.00 2 6 0.11 -0.05 -0.02 0.08 -0.04 -0.10 0.00 0.00 0.13 3 6 -0.07 -0.06 0.01 -0.06 -0.07 0.03 0.02 0.02 0.00 4 6 0.07 0.06 0.01 -0.06 -0.07 -0.03 0.02 0.02 0.00 5 6 -0.11 0.05 -0.02 0.08 -0.04 0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.01 0.02 0.09 -0.03 0.00 -0.03 0.00 7 1 -0.27 0.09 -0.02 -0.25 0.08 -0.01 -0.13 0.04 -0.38 8 1 0.10 -0.05 -0.07 0.06 -0.03 -0.26 -0.06 0.03 -0.23 9 1 -0.10 0.05 -0.07 0.06 -0.03 0.26 -0.06 0.03 0.23 10 1 -0.11 -0.36 0.06 0.11 0.32 -0.10 0.04 0.07 -0.21 11 1 0.27 -0.09 -0.02 -0.25 0.08 0.01 -0.13 0.04 0.38 12 1 0.11 0.36 0.06 0.11 0.32 0.10 0.04 0.07 0.21 13 1 -0.24 0.16 -0.02 -0.22 0.14 -0.01 -0.11 0.08 -0.38 14 1 -0.21 -0.31 0.06 -0.18 -0.29 0.10 -0.03 -0.07 0.21 15 1 0.21 0.31 0.06 -0.18 -0.29 -0.10 -0.03 -0.07 -0.21 16 1 0.24 -0.16 -0.02 -0.22 0.14 0.01 -0.11 0.08 0.38 10 11 12 A" A' A' Frequencies -- 767.7853 784.5846 833.9994 Red. masses -- 1.4569 1.1042 1.1008 Frc consts -- 0.5060 0.4005 0.4511 IR Inten -- 40.0128 2.4308 22.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 -0.03 0.03 -0.02 -0.03 -0.01 0.00 2 6 0.01 0.00 0.13 0.00 0.00 0.00 0.02 0.04 0.00 3 6 0.03 0.02 -0.03 0.04 -0.01 0.02 0.01 -0.03 0.00 4 6 -0.03 -0.02 -0.03 0.04 -0.01 -0.02 0.01 -0.03 0.00 5 6 -0.01 0.00 0.13 0.00 0.00 0.00 0.02 0.04 0.00 6 6 0.00 0.04 -0.03 -0.03 0.03 0.02 -0.03 -0.01 0.00 7 1 -0.05 0.03 -0.39 0.20 -0.03 0.30 0.02 0.06 -0.37 8 1 -0.07 0.03 -0.35 -0.03 -0.05 0.00 0.03 0.06 0.00 9 1 0.07 -0.03 -0.35 -0.03 -0.05 0.00 0.03 0.06 0.00 10 1 -0.03 -0.02 0.14 -0.10 -0.16 0.28 -0.05 -0.05 0.32 11 1 0.05 -0.03 -0.39 0.20 -0.03 -0.30 0.02 0.06 0.37 12 1 0.03 0.02 0.14 -0.10 -0.16 -0.28 -0.05 -0.05 -0.32 13 1 -0.06 0.02 -0.39 -0.15 0.14 -0.30 0.03 0.05 0.37 14 1 0.00 -0.03 0.14 -0.06 -0.18 0.28 -0.01 -0.07 0.32 15 1 0.00 0.03 0.14 -0.06 -0.18 -0.28 -0.01 -0.07 -0.32 16 1 0.06 -0.02 -0.39 -0.15 0.14 0.30 0.03 0.05 -0.37 13 14 15 A" A" A' Frequencies -- 864.2853 961.7306 981.5662 Red. masses -- 1.1926 1.0615 1.2480 Frc consts -- 0.5249 0.5785 0.7085 IR Inten -- 0.0000 0.0001 2.4834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.02 0.02 0.01 0.00 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.08 3 6 0.06 0.00 0.00 0.03 0.00 -0.01 -0.02 -0.02 -0.04 4 6 -0.06 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.08 6 6 0.04 -0.05 0.00 0.02 -0.02 0.01 0.00 0.02 0.04 7 1 0.19 0.00 0.30 0.22 0.08 -0.21 0.06 -0.05 0.35 8 1 -0.05 -0.10 0.00 -0.10 -0.20 0.00 -0.06 0.03 -0.29 9 1 0.05 0.10 0.00 0.10 0.20 0.00 -0.06 0.03 0.29 10 1 0.11 0.13 -0.29 0.13 0.25 0.22 -0.01 -0.02 -0.26 11 1 -0.19 0.00 0.30 -0.22 -0.08 -0.21 0.06 -0.05 -0.35 12 1 -0.11 -0.13 -0.29 -0.13 -0.25 0.22 -0.01 -0.02 0.26 13 1 -0.12 0.15 -0.30 -0.07 0.22 0.21 0.08 -0.03 0.35 14 1 -0.03 -0.17 0.29 -0.11 -0.25 -0.22 0.02 0.02 0.27 15 1 0.03 0.17 0.29 0.11 0.25 -0.22 0.02 0.02 -0.27 16 1 0.12 -0.15 -0.30 0.07 -0.22 0.21 0.08 -0.03 -0.35 16 17 18 A' A" A" Frequencies -- 991.1829 1013.1234 1020.8306 Red. masses -- 1.0817 1.3831 1.2405 Frc consts -- 0.6262 0.8365 0.7617 IR Inten -- 0.0939 0.2749 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.03 0.03 0.07 0.01 0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 0.02 -0.05 0.01 0.01 0.00 3 6 -0.04 0.00 0.01 -0.01 -0.04 0.07 0.00 0.01 0.07 4 6 -0.04 0.00 -0.01 0.01 0.04 0.07 0.00 -0.01 0.07 5 6 0.00 0.00 0.00 0.03 -0.02 -0.05 -0.01 -0.01 0.00 6 6 0.02 -0.03 0.01 -0.03 -0.03 0.07 -0.01 -0.01 -0.07 7 1 -0.22 -0.08 0.16 0.09 0.12 -0.37 0.00 -0.07 0.33 8 1 0.12 0.25 0.00 0.01 0.00 0.20 0.00 0.00 0.00 9 1 0.12 0.25 0.00 -0.01 0.00 0.20 0.00 0.00 0.00 10 1 0.12 0.24 0.25 -0.01 0.00 -0.25 0.00 0.01 0.36 11 1 -0.22 -0.08 -0.16 -0.09 -0.12 -0.37 0.00 0.07 0.33 12 1 0.12 0.24 -0.25 0.01 0.00 -0.25 0.00 -0.01 0.36 13 1 0.07 -0.22 -0.16 -0.04 -0.14 -0.37 -0.06 -0.04 -0.33 14 1 0.11 0.24 0.24 0.01 -0.01 -0.24 -0.01 -0.01 -0.36 15 1 0.11 0.24 -0.24 -0.01 0.01 -0.24 0.01 0.01 -0.36 16 1 0.07 -0.22 0.16 0.04 0.14 -0.37 0.06 0.04 -0.33 19 20 21 A' A" A' Frequencies -- 1037.6328 1039.8477 1079.9400 Red. masses -- 1.4060 1.4089 1.3600 Frc consts -- 0.8919 0.8976 0.9345 IR Inten -- 0.1331 42.6478 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.01 -0.01 -0.09 0.01 0.04 0.07 -0.01 2 6 0.00 0.00 0.05 -0.01 0.00 -0.06 -0.04 0.02 -0.03 3 6 -0.05 -0.07 0.01 0.06 0.06 0.00 -0.02 -0.08 -0.01 4 6 -0.05 -0.07 -0.01 -0.06 -0.06 0.00 -0.02 -0.08 0.01 5 6 0.00 0.00 -0.05 0.01 0.00 -0.06 -0.04 0.02 0.03 6 6 0.02 0.08 -0.01 0.01 0.09 0.01 0.04 0.07 0.01 7 1 0.29 0.13 -0.12 -0.26 -0.08 -0.13 0.16 0.10 -0.13 8 1 -0.06 0.03 -0.33 0.08 -0.04 0.44 0.02 -0.01 0.41 9 1 -0.06 0.03 0.33 -0.08 0.04 0.44 0.02 -0.01 -0.41 10 1 -0.03 -0.07 0.25 -0.04 -0.06 0.20 0.01 -0.04 -0.32 11 1 0.29 0.13 0.12 0.26 0.08 -0.13 0.16 0.10 0.13 12 1 -0.03 -0.07 -0.25 0.04 0.06 0.20 0.01 -0.04 0.32 13 1 0.08 -0.31 -0.12 -0.10 0.25 -0.13 0.02 -0.19 -0.13 14 1 0.03 0.07 -0.25 -0.02 -0.07 0.21 0.04 0.02 0.32 15 1 0.03 0.07 0.25 0.02 0.07 0.21 0.04 0.02 -0.32 16 1 0.08 -0.31 0.12 0.10 -0.25 -0.13 0.02 -0.19 0.13 22 23 24 A" A' A" Frequencies -- 1080.9636 1284.8415 1287.6011 Red. masses -- 1.3353 1.3793 2.1704 Frc consts -- 0.9193 1.3415 2.1201 IR Inten -- 7.0207 0.8828 0.2200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.04 -0.07 -0.02 -0.01 0.10 -0.01 -0.03 2 6 0.01 0.00 0.00 0.04 0.08 0.00 -0.16 0.08 0.05 3 6 0.03 0.07 0.04 0.03 -0.06 0.01 0.07 -0.07 -0.03 4 6 -0.03 -0.07 0.04 0.03 -0.06 -0.01 -0.07 0.07 -0.03 5 6 -0.01 0.00 0.00 0.04 0.08 0.00 0.16 -0.08 0.05 6 6 0.03 0.07 0.04 -0.07 -0.02 0.01 -0.10 0.01 -0.03 7 1 -0.22 -0.09 0.06 -0.08 -0.04 0.06 0.00 -0.03 0.12 8 1 -0.03 0.01 -0.28 0.24 0.50 0.00 -0.16 0.08 0.06 9 1 0.03 -0.01 -0.28 0.24 0.50 0.00 0.16 -0.08 0.06 10 1 -0.02 -0.09 -0.37 -0.13 -0.17 -0.18 -0.24 -0.36 -0.05 11 1 0.22 0.09 0.06 -0.08 -0.04 -0.06 0.00 0.03 0.12 12 1 0.02 0.09 -0.37 -0.13 -0.17 0.18 0.24 0.36 -0.05 13 1 -0.07 0.23 0.06 0.02 -0.08 -0.06 0.03 0.01 0.12 14 1 -0.06 -0.07 -0.37 -0.05 -0.21 -0.18 -0.13 -0.42 -0.05 15 1 0.06 0.07 -0.37 -0.05 -0.21 0.18 0.13 0.42 -0.05 16 1 0.07 -0.23 0.06 0.02 -0.08 0.06 -0.03 -0.01 0.12 25 26 27 A' A" A' Frequencies -- 1294.4177 1304.4205 1447.6522 Red. masses -- 2.0127 1.2591 1.3227 Frc consts -- 1.9869 1.2623 1.6332 IR Inten -- 0.5632 0.0000 4.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.02 -0.02 -0.01 2 6 -0.15 0.07 0.04 0.02 0.05 0.00 0.05 0.10 0.00 3 6 0.07 -0.06 -0.02 0.03 -0.05 -0.02 -0.03 0.01 0.01 4 6 0.07 -0.06 0.02 -0.03 0.05 -0.02 -0.03 0.01 -0.01 5 6 -0.15 0.07 -0.04 -0.02 -0.05 0.00 0.05 0.10 0.00 6 6 0.09 -0.02 0.02 0.06 0.01 0.02 0.02 -0.02 0.01 7 1 -0.03 -0.03 0.09 -0.06 -0.01 -0.01 -0.33 -0.06 0.06 8 1 -0.16 0.07 0.03 0.28 0.57 0.00 -0.18 -0.37 0.00 9 1 -0.16 0.07 -0.03 -0.28 -0.57 0.00 -0.18 -0.37 0.00 10 1 0.23 0.35 0.16 0.13 0.15 0.04 -0.06 -0.19 0.02 11 1 -0.03 -0.03 -0.09 0.06 0.01 -0.01 -0.33 -0.06 -0.06 12 1 0.23 0.35 -0.16 -0.13 -0.15 0.04 -0.06 -0.19 -0.02 13 1 0.01 0.05 0.09 0.03 -0.05 0.01 0.16 -0.30 -0.06 14 1 -0.13 -0.40 -0.16 -0.04 -0.19 -0.04 -0.11 -0.17 0.02 15 1 -0.13 -0.40 0.16 0.04 0.19 -0.04 -0.11 -0.17 -0.02 16 1 0.01 0.05 -0.09 -0.03 0.05 0.01 0.16 -0.30 0.06 28 29 30 A" A" A' Frequencies -- 1459.4911 1543.3339 1557.1565 Red. masses -- 1.1888 1.3392 1.2926 Frc consts -- 1.4919 1.8794 1.8466 IR Inten -- 0.0000 0.3471 5.4770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.07 0.04 -0.01 -0.06 -0.04 0.01 2 6 -0.04 -0.07 0.00 -0.03 0.02 0.02 0.03 -0.01 -0.02 3 6 0.02 -0.02 0.01 0.01 -0.08 -0.01 -0.01 0.08 0.01 4 6 -0.02 0.02 0.01 -0.01 0.08 -0.01 -0.01 0.08 -0.01 5 6 0.04 0.07 0.00 0.03 -0.02 0.02 0.03 -0.01 0.02 6 6 0.03 0.00 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 -0.01 7 1 0.36 0.04 -0.03 -0.37 0.01 0.03 0.37 0.00 -0.02 8 1 0.11 0.22 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 9 1 -0.11 -0.22 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 10 1 -0.09 -0.26 0.05 0.08 0.31 -0.05 0.08 0.31 -0.07 11 1 -0.36 -0.04 -0.03 0.37 -0.01 0.03 0.37 0.00 0.02 12 1 0.09 0.26 0.05 -0.08 -0.31 -0.05 0.08 0.31 0.07 13 1 -0.20 0.31 0.03 -0.23 0.28 0.03 0.23 -0.28 -0.02 14 1 0.15 0.24 -0.05 0.20 0.25 -0.05 -0.20 -0.26 0.07 15 1 -0.15 -0.24 -0.05 -0.20 -0.25 -0.05 -0.20 -0.26 -0.07 16 1 0.20 -0.31 0.03 0.23 -0.28 0.03 0.23 -0.28 0.02 31 32 33 A' A" A" Frequencies -- 1575.0290 1638.5415 3133.6667 Red. masses -- 1.8724 3.4640 1.0846 Frc consts -- 2.7367 5.4795 6.2749 IR Inten -- 0.1986 0.0000 8.7230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.01 -0.10 -0.11 0.02 0.00 -0.01 0.00 2 6 0.06 0.13 0.00 0.11 0.23 0.00 -0.05 0.02 0.01 3 6 -0.01 -0.10 0.01 -0.02 -0.15 -0.02 0.01 0.00 0.00 4 6 -0.01 -0.10 -0.01 0.02 0.15 -0.02 -0.01 0.00 0.00 5 6 0.06 0.13 0.00 -0.11 -0.23 0.00 0.05 -0.02 0.01 6 6 -0.07 -0.07 0.01 0.10 0.11 0.02 0.00 0.01 0.00 7 1 0.26 -0.06 0.05 0.17 -0.10 0.01 -0.01 0.11 0.02 8 1 -0.12 -0.24 0.00 -0.15 -0.32 0.00 0.61 -0.29 -0.12 9 1 -0.12 -0.24 0.00 0.15 0.32 0.00 -0.61 0.29 -0.12 10 1 0.09 0.33 -0.09 -0.05 -0.30 0.02 -0.02 0.01 0.00 11 1 0.26 -0.06 -0.05 -0.17 0.10 0.01 0.01 -0.11 0.02 12 1 0.09 0.33 0.09 0.05 0.30 0.02 0.02 -0.01 0.00 13 1 -0.21 0.16 -0.05 -0.18 0.08 -0.01 -0.09 -0.06 0.02 14 1 0.20 0.27 -0.09 0.20 0.22 -0.02 0.02 -0.01 0.00 15 1 0.20 0.27 0.09 -0.20 -0.22 -0.02 -0.02 0.01 0.00 16 1 -0.21 0.16 0.05 0.18 -0.08 -0.01 0.09 0.06 0.02 34 35 36 A' A" A" Frequencies -- 3137.0387 3147.4294 3151.5231 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2948 6.1764 6.2106 IR Inten -- 33.3085 0.0000 10.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 2 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 4 6 0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 5 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 7 1 -0.01 0.10 0.02 -0.03 0.31 0.06 0.03 -0.29 -0.06 8 1 0.61 -0.30 -0.12 0.00 0.00 0.00 0.11 -0.05 -0.02 9 1 0.61 -0.30 0.12 0.00 0.00 0.00 -0.11 0.05 -0.02 10 1 0.01 -0.01 0.00 -0.36 0.15 0.00 0.36 -0.15 0.01 11 1 -0.01 0.10 -0.02 0.03 -0.31 0.06 -0.03 0.29 -0.06 12 1 0.01 -0.01 0.00 0.36 -0.15 0.00 -0.36 0.15 0.01 13 1 -0.08 -0.06 0.02 0.26 0.17 -0.06 0.25 0.16 -0.06 14 1 0.01 0.00 0.00 -0.34 0.19 0.00 -0.34 0.19 0.01 15 1 0.01 0.00 0.00 0.34 -0.19 0.00 0.34 -0.19 0.01 16 1 -0.08 -0.06 -0.02 -0.26 -0.17 -0.06 -0.25 -0.16 -0.06 37 38 39 A' A' A" Frequencies -- 3156.6031 3162.3226 3225.7378 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1950 6.2431 6.8453 IR Inten -- 31.5503 5.2717 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 -0.02 0.00 -0.03 0.04 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 0.00 0.05 0.01 -0.01 4 6 0.00 0.03 0.01 0.00 0.03 0.00 -0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 0.03 -0.04 0.01 7 1 0.03 -0.33 -0.07 -0.03 0.33 0.06 0.02 -0.38 -0.08 8 1 0.00 0.00 0.00 -0.09 0.04 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.09 0.04 -0.02 0.00 0.00 0.00 10 1 -0.34 0.14 0.00 0.33 -0.14 0.01 -0.29 0.11 0.00 11 1 0.03 -0.33 0.07 -0.03 0.33 -0.06 -0.02 0.38 -0.08 12 1 -0.34 0.14 0.00 0.33 -0.14 -0.01 0.29 -0.11 0.00 13 1 -0.28 -0.18 0.07 -0.27 -0.18 0.07 -0.31 -0.22 0.08 14 1 0.32 -0.18 0.00 0.32 -0.18 -0.01 -0.27 0.16 0.00 15 1 0.32 -0.18 0.00 0.32 -0.18 0.01 0.27 -0.16 0.00 16 1 -0.28 -0.18 -0.07 -0.27 -0.18 -0.07 0.31 0.22 0.08 40 41 42 A" A' A' Frequencies -- 3226.8669 3236.9016 3240.6924 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8443 6.8824 6.8951 IR Inten -- 1.1632 14.5100 48.3929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.03 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 7 1 0.02 -0.37 -0.07 0.02 -0.36 -0.07 -0.02 0.35 0.07 8 1 0.09 -0.05 -0.02 0.00 0.00 0.00 -0.09 0.04 0.02 9 1 -0.09 0.05 -0.02 0.00 0.00 0.00 -0.09 0.04 -0.02 10 1 -0.29 0.11 0.00 0.32 -0.12 0.00 -0.32 0.12 0.00 11 1 -0.02 0.37 -0.07 0.02 -0.36 0.07 -0.02 0.35 -0.07 12 1 0.29 -0.11 0.00 0.32 -0.12 0.00 -0.32 0.12 0.00 13 1 0.31 0.22 -0.07 -0.29 -0.21 0.07 -0.28 -0.20 0.07 14 1 0.27 -0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 15 1 -0.27 0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 16 1 -0.31 -0.22 -0.07 -0.29 -0.21 -0.07 -0.28 -0.20 -0.07 ------------------- - 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 -- 406.25165 505.86208 791.29074 X 0.00000 0.43478 0.90054 Y 0.00000 0.90054 -0.43478 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17122 0.10946 Rotational constants (GHZ): 4.44242 3.56765 2.28076 1 imaginary frequencies ignored. Zero-point vibrational energy 369482.6 (Joules/Mol) 88.30845 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.33 374.06 487.78 550.76 576.38 (Kelvin) 581.52 628.24 1074.78 1104.67 1128.84 1199.94 1243.51 1383.71 1412.25 1426.09 1457.66 1468.75 1492.92 1496.11 1553.79 1555.26 1848.60 1852.57 1862.38 1876.77 2082.85 2099.88 2220.51 2240.40 2266.11 2357.49 4508.64 4513.49 4528.44 4534.33 4541.64 4549.87 4641.11 4642.74 4657.17 4662.63 Zero-point correction= 0.140728 (Hartree/Particle) Thermal correction to Energy= 0.147072 Thermal correction to Enthalpy= 0.148016 Thermal correction to Gibbs Free Energy= 0.111304 Sum of electronic and zero-point Energies= -234.402350 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.289 24.527 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.511 18.565 11.549 Vibration 1 0.613 1.920 2.892 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.028 Vibration 5 0.766 1.469 0.960 Vibration 6 0.769 1.461 0.947 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.636750D-51 -51.196031 -117.883218 Total V=0 0.342324D+14 13.534437 31.164194 Vib (Bot) 0.150919D-63 -63.821256 -146.953874 Vib (Bot) 1 0.152365D+01 0.182884 0.421106 Vib (Bot) 2 0.747100D+00 -0.126621 -0.291556 Vib (Bot) 3 0.548044D+00 -0.261185 -0.601400 Vib (Bot) 4 0.471404D+00 -0.326606 -0.752039 Vib (Bot) 5 0.444721D+00 -0.351913 -0.810309 Vib (Bot) 6 0.439632D+00 -0.356911 -0.821818 Vib (Bot) 7 0.396956D+00 -0.401258 -0.923930 Vib (V=0) 0.811357D+01 0.909212 2.093538 Vib (V=0) 1 0.210359D+01 0.322961 0.743645 Vib (V=0) 2 0.139898D+01 0.145810 0.335741 Vib (V=0) 3 0.124186D+01 0.094072 0.216608 Vib (V=0) 4 0.118718D+01 0.074518 0.171584 Vib (V=0) 5 0.116916D+01 0.067874 0.156286 Vib (V=0) 6 0.116579D+01 0.066620 0.153399 Vib (V=0) 7 0.113842D+01 0.056301 0.129637 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144354D+06 5.159428 11.880022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008681 -0.000005089 -0.000015067 2 6 -0.000016227 0.000005635 0.000020523 3 6 0.000002270 -0.000002650 -0.000008500 4 6 0.000002270 -0.000002650 0.000008500 5 6 -0.000016227 0.000005635 -0.000020523 6 6 0.000008681 -0.000005089 0.000015067 7 1 0.000003677 -0.000005843 0.000002845 8 1 0.000009596 0.000001947 -0.000001866 9 1 0.000009596 0.000001947 0.000001866 10 1 -0.000005071 0.000001772 -0.000002667 11 1 0.000003677 -0.000005843 -0.000002845 12 1 -0.000005071 0.000001772 0.000002667 13 1 0.000002531 0.000006101 0.000002254 14 1 -0.000005458 -0.000001873 0.000003667 15 1 -0.000005458 -0.000001873 -0.000003667 16 1 0.000002531 0.000006101 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020523 RMS 0.000007680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010788 RMS 0.000003658 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 --- -0.03685 0.00226 0.00732 0.00806 0.01302 Eigenvalues --- 0.01449 0.02373 0.02477 0.02974 0.03105 Eigenvalues --- 0.03787 0.03891 0.04160 0.04866 0.05282 Eigenvalues --- 0.05335 0.05491 0.05498 0.05609 0.05878 Eigenvalues --- 0.06531 0.06994 0.07613 0.10543 0.10798 Eigenvalues --- 0.12088 0.13107 0.17803 0.34676 0.34924 Eigenvalues --- 0.35534 0.35672 0.35863 0.36062 0.36089 Eigenvalues --- 0.36130 0.36155 0.36373 0.37887 0.43300 Eigenvalues --- 0.43563 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D41 1 0.57680 -0.57580 0.11785 -0.11785 0.11764 D6 D33 D18 D38 D5 1 -0.11764 0.11572 -0.11572 0.11523 -0.11523 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R2 4.16960 0.00000 0.00000 -0.00032 -0.00032 4.16928 R3 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R4 2.05384 -0.00001 0.00000 -0.00001 -0.00001 2.05383 R5 2.63289 0.00000 0.00000 0.00004 0.00004 2.63293 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16960 0.00001 0.00000 -0.00039 -0.00039 4.16922 R8 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R9 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63289 0.00000 0.00000 0.00004 0.00004 2.63293 R11 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05384 R12 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 R13 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00001 -0.00001 2.05383 R16 2.05410 -0.00001 0.00000 -0.00001 -0.00001 2.05409 A1 1.80630 0.00000 0.00000 0.00010 0.00010 1.80640 A2 2.08979 0.00000 0.00000 -0.00007 -0.00007 2.08972 A3 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A4 1.77914 0.00000 0.00000 0.00008 0.00008 1.77922 A5 1.57972 0.00000 0.00000 0.00004 0.00004 1.57976 A6 1.99721 0.00000 0.00000 -0.00005 -0.00005 1.99716 A7 2.13368 -0.00001 0.00000 -0.00009 -0.00009 2.13360 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04466 A9 2.04466 0.00001 0.00000 0.00002 0.00002 2.04468 A10 1.80630 0.00000 0.00000 0.00011 0.00011 1.80641 A11 2.08980 0.00000 0.00000 -0.00004 -0.00004 2.08976 A12 2.07570 0.00000 0.00000 -0.00005 -0.00005 2.07565 A13 1.77914 0.00000 0.00000 0.00009 0.00009 1.77923 A14 1.57972 0.00000 0.00000 0.00008 0.00008 1.57980 A15 1.99721 0.00000 0.00000 -0.00006 -0.00006 1.99715 A16 1.80630 0.00000 0.00000 0.00011 0.00011 1.80641 A17 1.57972 0.00000 0.00000 0.00008 0.00008 1.57980 A18 1.77914 0.00000 0.00000 0.00009 0.00009 1.77923 A19 2.07570 0.00000 0.00000 -0.00005 -0.00005 2.07565 A20 2.08980 0.00000 0.00000 -0.00004 -0.00004 2.08976 A21 1.99721 0.00000 0.00000 -0.00006 -0.00006 1.99715 A22 2.13368 -0.00001 0.00000 -0.00009 -0.00009 2.13360 A23 2.04466 0.00001 0.00000 0.00002 0.00002 2.04468 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04466 A25 1.80630 0.00000 0.00000 0.00010 0.00010 1.80640 A26 1.57972 0.00000 0.00000 0.00004 0.00004 1.57976 A27 1.77914 0.00000 0.00000 0.00008 0.00008 1.77922 A28 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A29 2.08979 0.00000 0.00000 -0.00007 -0.00007 2.08972 A30 1.99721 0.00000 0.00000 -0.00005 -0.00005 1.99716 D1 1.12060 0.00000 0.00000 -0.00017 -0.00017 1.12043 D2 -1.64455 0.00000 0.00000 0.00000 0.00000 -1.64455 D3 3.08339 0.00000 0.00000 -0.00003 -0.00003 3.08336 D4 0.31825 0.00000 0.00000 0.00014 0.00014 0.31838 D5 -0.59380 0.00000 0.00000 -0.00028 -0.00028 -0.59408 D6 2.92424 0.00000 0.00000 -0.00011 -0.00011 2.92413 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09397 0.00000 0.00000 -0.00003 -0.00003 -2.09399 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 -0.00003 -0.00003 2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09397 0.00000 0.00000 0.00003 0.00003 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 0.00003 0.00003 -2.00934 D16 -1.12060 0.00000 0.00000 0.00016 0.00016 -1.12043 D17 -3.08340 0.00000 0.00000 -0.00001 -0.00001 -3.08341 D18 0.59380 0.00000 0.00000 0.00031 0.00031 0.59411 D19 1.64455 0.00000 0.00000 -0.00001 -0.00001 1.64454 D20 -0.31825 0.00000 0.00000 -0.00018 -0.00018 -0.31843 D21 -2.92424 0.00000 0.00000 0.00014 0.00014 -2.92410 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 D24 -2.17986 0.00000 0.00000 -0.00004 -0.00004 -2.17990 D25 2.17986 0.00000 0.00000 0.00004 0.00004 2.17990 D26 -2.00938 0.00000 0.00000 0.00003 0.00003 -2.00935 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09395 0.00000 0.00000 0.00001 0.00001 -2.09394 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00938 0.00000 0.00000 -0.00003 -0.00003 2.00935 D31 1.12060 0.00000 0.00000 -0.00016 -0.00016 1.12043 D32 -1.64455 0.00000 0.00000 0.00001 0.00001 -1.64454 D33 -0.59380 0.00000 0.00000 -0.00031 -0.00031 -0.59411 D34 2.92424 0.00000 0.00000 -0.00014 -0.00014 2.92410 D35 3.08340 0.00000 0.00000 0.00001 0.00001 3.08341 D36 0.31825 0.00000 0.00000 0.00018 0.00018 0.31843 D37 -1.12060 0.00000 0.00000 0.00017 0.00017 -1.12043 D38 0.59380 0.00000 0.00000 0.00028 0.00028 0.59408 D39 -3.08339 0.00000 0.00000 0.00003 0.00003 -3.08336 D40 1.64455 0.00000 0.00000 0.00000 0.00000 1.64455 D41 -2.92424 0.00000 0.00000 0.00011 0.00011 -2.92413 D42 -0.31825 0.00000 0.00000 -0.00014 -0.00014 -0.31838 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-6.976800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2065 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4936 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.736 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9296 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9371 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5112 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4317 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2511 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1502 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1504 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4935 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7365 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9372 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5113 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4317 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4935 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5113 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9372 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7365 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4317 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2511 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1504 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4936 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5112 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9371 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9296 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.736 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4317 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2056 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2257 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2342 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0222 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5465 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9754 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8959 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8959 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1287 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9754 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1287 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.2055 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6658 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0222 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2257 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2345 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5466 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9747 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1287 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9747 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1287 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2055 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2257 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0222 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5466 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6658 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2345 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.2056 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0222 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2257 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5465 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|JL8013|16-Oc t-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Boat_TS_reopt_DFT6_31||0,1|C,0.1765956464,1.2200471494,1.103 2283361|C,-0.4124180803,-0.0000152771,1.4283265243|C,0.176643565,-1.22 00569758,1.1032295551|C,0.176643565,-1.2200569758,-1.1032295551|C,-0.4 124180803,-0.0000152771,-1.4283265243|C,0.1765956464,1.2200471494,-1.1 032283361|H,-0.3444015003,2.1471622247,1.3280569803|H,-1.4876268026,-0 .0000331939,1.6140742928|H,-1.4876268026,-0.0000331939,-1.6140742928|H ,1.2604724431,1.2997437845,-1.1129243497|H,-0.3444015003,2.1471622247, -1.3280569803|H,1.2604724431,1.2997437845,1.1129243497|H,-0.3443070019 ,-2.1471975706,1.3280595567|H,1.2605249681,-1.2996987994,1.1129279216| 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:21:19 2015.