Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_opti mised_ylc - Copy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=3/3(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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97809 1.20536 -0.25706 C 1.41232 -0.00117 0.27764 H 1.30299 2.12478 0.19779 H 0.82362 1.27726 -1.3177 C 0.97595 -1.20723 -0.25646 H 1.80407 -0.00128 1.27963 H 1.29875 -2.12682 0.19953 H 0.82193 -1.27972 -1.31715 C -0.97568 1.20708 0.25701 C -1.41231 0.00147 -0.27748 H -1.29934 2.12689 -0.19782 H -0.82102 1.27856 1.31764 C -0.97819 -1.20542 0.25637 H -1.80431 0.00212 -1.27939 H -1.30334 -2.12412 -0.19969 H -0.82451 -1.27819 1.31706 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0124 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8854 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8339 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8033 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5865 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4374 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.5145 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.1859 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1849 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.9967 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8929 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 101.8553 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.814 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5664 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4314 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8481 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.6074 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 96.4341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.9946 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8735 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8155 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5218 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1833 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1801 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 101.8579 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 100.5991 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 96.4422 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.9756 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8809 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8222 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.799 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.1055 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -35.7873 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.5192 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 68.4788 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -91.2147 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -54.9963 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -177.8966 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 66.3476 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -177.903 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 59.1967 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -56.559 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 66.3576 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -56.5428 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -172.2985 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.7513 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 35.8268 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) -68.4481 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -18.0577 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -164.4796 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) 91.2456 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.9192 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) 177.7994 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) -66.4376 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) 177.8091 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -59.3107 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.4523 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) -66.4462 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.434 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 172.197 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) 68.4677 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -91.2243 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 177.8153 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 18.1233 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -35.7991 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 164.5089 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) -68.4309 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -177.7669 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 35.8543 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) 91.2618 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -18.0743 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -164.453 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 0.978090 1.205359 -0.257060 2 6 0 1.412323 -0.001174 0.277637 3 1 0 1.302989 2.124780 0.197787 4 1 0 0.823623 1.277256 -1.317700 5 6 0 0.975948 -1.207231 -0.256456 6 1 0 1.804066 -0.001275 1.279633 7 1 0 1.298749 -2.126815 0.199526 8 1 0 0.821926 -1.279719 -1.317146 9 6 0 -0.975677 1.207082 0.257005 10 6 0 -1.412305 0.001465 -0.277483 11 1 0 -1.299336 2.126889 -0.197819 12 1 0 -0.821021 1.278562 1.317644 13 6 0 -0.978186 -1.205415 0.256374 14 1 0 -1.804305 0.002119 -1.279391 15 1 0 -1.303340 -2.124123 -0.199688 16 1 0 -0.824505 -1.278191 1.317058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 H 1.076002 2.130261 0.000000 4 H 1.074238 2.127452 1.801330 0.000000 5 C 2.412591 1.389335 3.378696 2.705941 0.000000 6 H 2.121233 1.075852 2.437535 3.056477 2.121245 7 H 3.378561 2.130106 4.251597 3.757049 1.075990 8 H 2.706249 2.127576 3.757267 2.556976 1.074263 9 C 2.020265 2.676351 2.457233 2.392091 3.146647 10 C 2.676521 2.878661 3.479536 2.776521 2.676778 11 H 2.457518 3.479627 2.632224 2.546167 4.036919 12 H 2.392039 2.776178 2.545895 3.106428 3.447616 13 C 3.146818 2.676786 4.037003 3.447880 2.020306 14 H 3.199167 3.573660 4.042650 2.921207 3.199802 15 H 4.036541 3.479882 5.000411 4.164529 2.457451 16 H 3.448944 2.777511 4.166439 4.023504 2.392198 6 7 8 9 10 6 H 0.000000 7 H 2.437190 0.000000 8 H 3.056514 1.801451 0.000000 9 C 3.198885 4.036234 3.448696 0.000000 10 C 3.573466 3.479501 2.777430 1.389185 0.000000 11 H 4.042654 5.000193 4.166248 1.075948 2.129914 12 H 2.920704 4.164157 4.023207 1.074236 2.127210 13 C 3.199678 2.456958 2.392047 2.412498 1.389252 14 H 4.423681 4.043328 2.922606 2.121102 1.075864 15 H 4.043618 2.632536 2.545287 3.378292 2.129800 16 H 2.922550 2.545044 3.106408 2.706131 2.127343 11 12 13 14 15 11 H 0.000000 12 H 1.801408 0.000000 13 C 3.378414 2.705760 0.000000 14 H 2.437096 3.056263 2.121128 0.000000 15 H 4.251014 3.756753 1.075984 2.436725 0.000000 16 H 3.756978 2.556755 1.074228 3.056264 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978090 -1.205359 -0.257060 2 6 0 -1.412323 0.001174 0.277637 3 1 0 -1.302989 -2.124780 0.197787 4 1 0 -0.823623 -1.277256 -1.317700 5 6 0 -0.975948 1.207231 -0.256456 6 1 0 -1.804066 0.001275 1.279633 7 1 0 -1.298749 2.126815 0.199526 8 1 0 -0.821926 1.279719 -1.317146 9 6 0 0.975677 -1.207082 0.257005 10 6 0 1.412305 -0.001465 -0.277483 11 1 0 1.299336 -2.126889 -0.197819 12 1 0 0.821021 -1.278562 1.317644 13 6 0 0.978186 1.205415 0.256374 14 1 0 1.804305 -0.002119 -1.279391 15 1 0 1.303340 2.124123 -0.199688 16 1 0 0.824505 1.278191 1.317058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902612 4.0343560 2.4716883 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7617486114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang=-180.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.554470319 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.95D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.66D-14 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 247 with 51 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 -- -10.18065 -10.18065 -10.18062 -10.18061 -10.16429 Alpha occ. eigenvalues -- -10.16425 -0.80947 -0.75410 -0.69869 -0.63360 Alpha occ. eigenvalues -- -0.55681 -0.54558 -0.47458 -0.45425 -0.43564 Alpha occ. eigenvalues -- -0.40539 -0.37427 -0.36276 -0.35921 -0.35146 Alpha occ. eigenvalues -- -0.33794 -0.25148 -0.19861 Alpha virt. eigenvalues -- 0.00313 0.05043 0.11105 0.11488 0.13348 Alpha virt. eigenvalues -- 0.14418 0.15289 0.15852 0.19329 0.19530 Alpha virt. eigenvalues -- 0.20366 0.20553 0.22949 0.31503 0.32011 Alpha virt. eigenvalues -- 0.36216 0.36525 0.50414 0.50723 0.51346 Alpha virt. eigenvalues -- 0.52537 0.57460 0.57522 0.60770 0.63215 Alpha virt. eigenvalues -- 0.63416 0.65705 0.67289 0.73342 0.75330 Alpha virt. eigenvalues -- 0.80036 0.81750 0.82567 0.85333 0.87114 Alpha virt. eigenvalues -- 0.87618 0.88491 0.91306 0.95031 0.95387 Alpha virt. eigenvalues -- 0.96021 0.97171 0.99103 1.07668 1.17194 Alpha virt. eigenvalues -- 1.18938 1.22741 1.23586 1.37985 1.39785 Alpha virt. eigenvalues -- 1.41926 1.54312 1.56225 1.56316 1.73336 Alpha virt. eigenvalues -- 1.74429 1.74765 1.79724 1.81773 1.90178 Alpha virt. eigenvalues -- 1.99369 2.02587 2.04836 2.07424 2.08764 Alpha virt. eigenvalues -- 2.10247 2.24508 2.27054 2.27326 2.27767 Alpha virt. eigenvalues -- 2.30184 2.30992 2.33068 2.50904 2.54256 Alpha virt. eigenvalues -- 2.60294 2.60522 2.77893 2.81344 2.86801 Alpha virt. eigenvalues -- 2.89760 4.17402 4.27038 4.28235 4.41849 Alpha virt. eigenvalues -- 4.42273 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088268 0.566678 0.362196 0.377043 -0.046237 -0.054910 2 C 0.566678 4.786460 -0.028258 -0.033449 0.566670 0.379947 3 H 0.362196 -0.028258 0.574607 -0.042458 0.005822 -0.007555 4 H 0.377043 -0.033449 -0.042458 0.571800 -0.009265 0.005997 5 C -0.046237 0.566670 0.005822 -0.009265 5.088232 -0.054907 6 H -0.054910 0.379947 -0.007555 0.005997 -0.054907 0.617810 7 H 0.005823 -0.028274 -0.000231 -0.000096 0.362204 -0.007562 8 H -0.009265 -0.033431 -0.000096 0.005313 0.377047 0.005995 9 C 0.137336 -0.038350 -0.008692 -0.020640 -0.023381 -0.001127 10 C -0.038340 -0.052506 0.001939 -0.006985 -0.038346 -0.000374 11 H -0.008681 0.001939 -0.000773 -0.002024 0.000595 -0.000045 12 H -0.020654 -0.006994 -0.002026 0.002261 -0.000203 0.001555 13 C -0.023375 -0.038340 0.000594 -0.000203 0.137364 -0.001114 14 H -0.001126 -0.000375 -0.000045 0.001554 -0.001114 0.000027 15 H 0.000594 0.001941 -0.000002 -0.000044 -0.008682 -0.000045 16 H -0.000204 -0.006986 -0.000044 0.000080 -0.020633 0.001547 7 8 9 10 11 12 1 C 0.005823 -0.009265 0.137336 -0.038340 -0.008681 -0.020654 2 C -0.028274 -0.033431 -0.038350 -0.052506 0.001939 -0.006994 3 H -0.000231 -0.000096 -0.008692 0.001939 -0.000773 -0.002026 4 H -0.000096 0.005313 -0.020640 -0.006985 -0.002024 0.002261 5 C 0.362204 0.377047 -0.023381 -0.038346 0.000595 -0.000203 6 H -0.007562 0.005995 -0.001127 -0.000374 -0.000045 0.001555 7 H 0.574627 -0.042449 0.000595 0.001940 -0.000002 -0.000045 8 H -0.042449 0.571763 -0.000205 -0.006980 -0.000044 0.000080 9 C 0.000595 -0.000205 5.088252 0.566738 0.362196 0.377052 10 C 0.001940 -0.006980 0.566738 4.786393 -0.028271 -0.033467 11 H -0.000002 -0.000044 0.362196 -0.028271 0.574624 -0.042447 12 H -0.000045 0.000080 0.377052 -0.033467 -0.042447 0.571842 13 C -0.008698 -0.020630 -0.046257 0.566692 0.005827 -0.009272 14 H -0.000045 0.001547 -0.054922 0.379950 -0.007564 0.006002 15 H -0.000770 -0.002031 0.005828 -0.028287 -0.000231 -0.000096 16 H -0.002033 0.002259 -0.009273 -0.033444 -0.000097 0.005317 13 14 15 16 1 C -0.023375 -0.001126 0.000594 -0.000204 2 C -0.038340 -0.000375 0.001941 -0.006986 3 H 0.000594 -0.000045 -0.000002 -0.000044 4 H -0.000203 0.001554 -0.000044 0.000080 5 C 0.137364 -0.001114 -0.008682 -0.020633 6 H -0.001114 0.000027 -0.000045 0.001547 7 H -0.008698 -0.000045 -0.000770 -0.002033 8 H -0.020630 0.001547 -0.002031 0.002259 9 C -0.046257 -0.054922 0.005828 -0.009273 10 C 0.566692 0.379950 -0.028287 -0.033444 11 H 0.005827 -0.007564 -0.000231 -0.000097 12 H -0.009272 0.006002 -0.000096 0.005317 13 C 5.088266 -0.054920 0.362198 0.377055 14 H -0.054920 0.617867 -0.007571 0.005999 15 H 0.362198 -0.007571 0.574660 -0.042442 16 H 0.377055 0.005999 -0.042442 0.571783 Mulliken charges: 1 1 C -0.335147 2 C -0.036670 3 H 0.145021 4 H 0.151117 5 C -0.335166 6 H 0.114760 7 H 0.145016 8 H 0.151128 9 C -0.335150 10 C -0.036651 11 H 0.144999 12 H 0.151095 13 C -0.335187 14 H 0.114737 15 H 0.144982 16 H 0.151114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039008 2 C 0.078090 5 C -0.039022 9 C -0.039056 10 C 0.078086 13 C -0.039090 APT charges: 1 1 C -0.870169 2 C -0.409641 3 H 0.497016 4 H 0.367198 5 C -0.870233 6 H 0.421620 7 H 0.496827 8 H 0.367375 9 C -0.870173 10 C -0.409480 11 H 0.497009 12 H 0.367096 13 C -0.870271 14 H 0.421606 15 H 0.496853 16 H 0.367367 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005955 2 C 0.011979 5 C -0.006031 9 C -0.006068 10 C 0.012126 13 C -0.006051 Electronic spatial extent (au): = 567.5823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1989 YY= -35.4640 ZZ= -36.1380 XY= 0.0068 XZ= -1.7062 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2652 YY= 2.4696 ZZ= 1.7956 XY= 0.0068 XZ= -1.7062 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0069 YYY= -0.0064 ZZZ= 0.0006 XYY= 0.0005 XXY= -0.0036 XXZ= -0.0003 XZZ= -0.0005 YZZ= 0.0041 YYZ= -0.0013 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6644 YYYY= -312.4786 ZZZZ= -90.7460 XXXY= 0.0431 XXXZ= -10.3620 YYYX= 0.0126 YYYZ= 0.0108 ZZZX= -1.5158 ZZZY= 0.0022 XXYY= -110.9186 XXZZ= -72.9680 YYZZ= -69.1447 XXYZ= 0.0037 YYXZ= -3.5253 ZZXY= 0.0020 N-N= 2.317617486114D+02 E-N=-1.005918993887D+03 KE= 2.325129269910D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.976 0.001 120.965 -11.617 0.012 77.535 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005835171 0.002133815 0.004184985 2 6 0.009046890 -0.000020307 -0.004188786 3 1 0.003737696 0.008002448 0.002766979 4 1 -0.000690524 0.001019415 -0.009251018 5 6 -0.005853320 -0.002104726 0.004201341 6 1 0.002584989 0.000001154 0.009827216 7 1 0.003738332 -0.008024807 0.002747377 8 1 -0.000687368 -0.001021819 -0.009226886 9 6 0.005828219 0.002166368 -0.004120196 10 6 -0.009076710 -0.000027666 0.004072539 11 1 -0.003709032 0.008062262 -0.002766160 12 1 0.000699931 0.001044473 0.009250123 13 6 0.005814000 -0.002147888 -0.004183487 14 1 -0.002586847 0.000008437 -0.009825153 15 1 -0.003720384 -0.008042812 -0.002739577 16 1 0.000709300 -0.001048348 0.009250703 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827216 RMS 0.005245955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012722114 RMS 0.004219746 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 --- -0.03859 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02508 0.02619 0.03857 0.03978 Eigenvalues --- 0.04160 0.04304 0.05333 0.05412 0.05420 Eigenvalues --- 0.05606 0.05684 0.05845 0.06158 0.06831 Eigenvalues --- 0.06985 0.07276 0.08293 0.10896 0.11938 Eigenvalues --- 0.13779 0.14648 0.15277 0.37528 0.37936 Eigenvalues --- 0.38059 0.38169 0.38197 0.38308 0.38317 Eigenvalues --- 0.38600 0.38672 0.38734 0.38942 0.45589 Eigenvalues --- 0.49277 0.51983 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D1 1 0.56472 -0.56466 -0.11321 -0.11313 -0.11312 D38 D2 D34 D19 D41 1 -0.11299 -0.11032 -0.11023 -0.11023 -0.11011 RFO step: Lambda0=2.315622902D-10 Lambda=-4.49157173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01615820 RMS(Int)= 0.00045617 Iteration 2 RMS(Cart)= 0.00033196 RMS(Int)= 0.00027408 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.01260 0.00000 0.02832 0.02831 2.65373 R2 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R3 2.03001 0.00929 0.00000 0.02478 0.02478 2.05480 R4 3.81775 0.00278 0.00000 -0.04473 -0.04473 3.77301 R5 2.62546 0.01259 0.00000 0.02828 0.02828 2.65374 R6 2.03307 0.01010 0.00000 0.02609 0.02609 2.05915 R7 2.03333 0.00915 0.00000 0.02416 0.02416 2.05748 R8 2.03006 0.00927 0.00000 0.02474 0.02474 2.05480 R9 3.81783 0.00278 0.00000 -0.04479 -0.04479 3.77303 R10 2.62518 0.01272 0.00000 0.02853 0.02853 2.65371 R11 2.03325 0.00918 0.00000 0.02423 0.02423 2.05747 R12 2.03001 0.00930 0.00000 0.02479 0.02479 2.05480 R13 2.62531 0.01269 0.00000 0.02844 0.02844 2.65374 R14 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R15 2.03332 0.00916 0.00000 0.02417 0.02417 2.05748 R16 2.03000 0.00930 0.00000 0.02480 0.02480 2.05480 A1 2.07716 0.00003 0.00000 -0.00695 -0.00764 2.06952 A2 2.07494 -0.00033 0.00000 -0.01083 -0.01136 2.06358 A3 1.77734 0.00061 0.00000 0.02138 0.02137 1.79871 A4 1.98624 -0.00040 0.00000 -0.01459 -0.01513 1.97111 A5 1.75557 0.00084 0.00000 0.02405 0.02403 1.77959 A6 1.68315 -0.00026 0.00000 0.01181 0.01194 1.69509 A7 2.10338 0.00017 0.00000 -0.00456 -0.00521 2.09817 A8 2.06273 -0.00025 0.00000 -0.00628 -0.00665 2.05608 A9 2.06272 -0.00025 0.00000 -0.00628 -0.00665 2.05607 A10 2.07688 0.00004 0.00000 -0.00678 -0.00748 2.06940 A11 2.07507 -0.00032 0.00000 -0.01087 -0.01140 2.06367 A12 1.77771 0.00061 0.00000 0.02117 0.02117 1.79888 A13 1.98643 -0.00041 0.00000 -0.01476 -0.01531 1.97112 A14 1.75521 0.00086 0.00000 0.02434 0.02432 1.77953 A15 1.68304 -0.00027 0.00000 0.01183 0.01196 1.69500 A16 1.77759 0.00056 0.00000 0.02114 0.02114 1.79872 A17 1.75593 0.00084 0.00000 0.02368 0.02366 1.77959 A18 1.68309 -0.00025 0.00000 0.01183 0.01196 1.69505 A19 2.07685 0.00006 0.00000 -0.00665 -0.00733 2.06952 A20 2.07473 -0.00031 0.00000 -0.01062 -0.01115 2.06359 A21 1.98645 -0.00042 0.00000 -0.01480 -0.01533 1.97112 A22 2.10350 0.00014 0.00000 -0.00467 -0.00532 2.09818 A23 2.06269 -0.00024 0.00000 -0.00624 -0.00662 2.05607 A24 2.06263 -0.00023 0.00000 -0.00619 -0.00656 2.05607 A25 1.77776 0.00058 0.00000 0.02112 0.02112 1.79888 A26 1.75579 0.00084 0.00000 0.02383 0.02380 1.77958 A27 1.68323 -0.00027 0.00000 0.01168 0.01180 1.69504 A28 2.07652 0.00006 0.00000 -0.00645 -0.00714 2.06938 A29 2.07486 -0.00031 0.00000 -0.01070 -0.01122 2.06364 A30 1.98657 -0.00042 0.00000 -0.01493 -0.01545 1.97112 D1 3.10318 0.00021 0.00000 0.00075 0.00061 3.10379 D2 0.31600 0.00129 0.00000 0.05578 0.05557 0.37157 D3 -0.62461 -0.00118 0.00000 -0.06334 -0.06309 -0.68769 D4 2.87140 -0.00010 0.00000 -0.00830 -0.00813 2.86328 D5 1.19518 -0.00123 0.00000 -0.03975 -0.03972 1.15546 D6 -1.59200 -0.00015 0.00000 0.01528 0.01524 -1.57675 D7 -0.95987 0.00065 0.00000 0.01233 0.01259 -0.94727 D8 -3.10488 0.00007 0.00000 0.00316 0.00319 -3.10169 D9 1.15798 0.00039 0.00000 0.01035 0.01051 1.16849 D10 -3.10499 0.00008 0.00000 0.00328 0.00331 -3.10169 D11 1.03318 -0.00050 0.00000 -0.00589 -0.00610 1.02708 D12 -0.98714 -0.00018 0.00000 0.00130 0.00122 -0.98592 D13 1.15816 0.00038 0.00000 0.01018 0.01034 1.16850 D14 -0.98686 -0.00020 0.00000 0.00101 0.00093 -0.98592 D15 -3.00718 0.00012 0.00000 0.00820 0.00825 -2.99892 D16 -3.10235 -0.00023 0.00000 -0.00123 -0.00109 -3.10344 D17 0.62529 0.00118 0.00000 0.06301 0.06276 0.68806 D18 -1.19464 0.00124 0.00000 0.03955 0.03952 -1.15513 D19 -0.31517 -0.00130 0.00000 -0.05626 -0.05606 -0.37122 D20 -2.87071 0.00010 0.00000 0.00798 0.00780 -2.86291 D21 1.59254 0.00016 0.00000 -0.01548 -0.01544 1.57709 D22 0.95852 -0.00065 0.00000 -0.01175 -0.01201 0.94651 D23 3.10318 -0.00006 0.00000 -0.00232 -0.00235 3.10084 D24 -1.15955 -0.00039 0.00000 -0.00964 -0.00980 -1.16936 D25 3.10335 -0.00007 0.00000 -0.00249 -0.00251 3.10084 D26 -1.03517 0.00052 0.00000 0.00694 0.00715 -1.02802 D27 0.98528 0.00019 0.00000 -0.00038 -0.00030 0.98498 D28 -1.15970 -0.00038 0.00000 -0.00951 -0.00967 -1.16937 D29 0.98496 0.00021 0.00000 -0.00008 0.00000 0.98496 D30 3.00541 -0.00012 0.00000 -0.00740 -0.00746 2.99795 D31 1.19499 -0.00123 0.00000 -0.03958 -0.03955 1.15544 D32 -1.59216 -0.00015 0.00000 0.01541 0.01537 -1.57680 D33 3.10346 0.00019 0.00000 0.00044 0.00031 3.10377 D34 0.31631 0.00127 0.00000 0.05543 0.05523 0.37154 D35 -0.62481 -0.00117 0.00000 -0.06310 -0.06286 -0.68767 D36 2.87122 -0.00009 0.00000 -0.00812 -0.00795 2.86328 D37 -1.19434 0.00123 0.00000 0.03928 0.03924 -1.15510 D38 -3.10262 -0.00020 0.00000 -0.00098 -0.00085 -3.10347 D39 0.62578 0.00116 0.00000 0.06258 0.06234 0.68812 D40 1.59282 0.00015 0.00000 -0.01572 -0.01568 1.57714 D41 -0.31546 -0.00128 0.00000 -0.05597 -0.05577 -0.37123 D42 -2.87025 0.00008 0.00000 0.00759 0.00742 -2.86283 Item Value Threshold Converged? Maximum Force 0.012722 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.037100 0.001800 NO RMS Displacement 0.016018 0.001200 NO Predicted change in Energy=-2.372633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967524 1.216532 -0.250226 2 6 0 1.429948 -0.001295 0.274272 3 1 0 1.318043 2.143930 0.199769 4 1 0 0.828329 1.293582 -1.325877 5 6 0 0.965312 -1.218424 -0.249914 6 1 0 1.818006 -0.001524 1.292487 7 1 0 1.313957 -2.146270 0.200613 8 1 0 0.826277 -1.295704 -1.325569 9 6 0 -0.965325 1.218352 0.250250 10 6 0 -1.430060 0.001427 -0.274268 11 1 0 -1.314085 2.146423 -0.199714 12 1 0 -0.825939 1.295107 1.325897 13 6 0 -0.967729 -1.216606 0.249857 14 1 0 -1.818160 0.001978 -1.292469 15 1 0 -1.318183 -2.143756 -0.200701 16 1 0 -0.828877 -1.294183 1.325513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404293 0.000000 3 H 1.088772 2.149434 0.000000 4 H 1.087353 2.144558 1.813975 0.000000 5 C 2.434958 1.404301 3.410581 2.736172 0.000000 6 H 2.141716 1.089656 2.459059 3.084249 2.141713 7 H 3.410530 2.149371 4.290203 3.794548 1.088773 8 H 2.736356 2.144622 3.794677 2.589287 1.087353 9 C 1.996593 2.688019 2.464348 2.388939 3.148873 10 C 2.688023 2.912138 3.516689 2.806397 2.688204 11 H 2.464343 3.516685 2.662271 2.566226 4.064525 12 H 2.388900 2.806349 2.566188 3.125461 3.465487 13 C 3.148880 2.688202 4.064537 3.465516 1.996603 14 H 3.212701 3.606230 4.080502 2.945040 3.213102 15 H 4.064289 3.516811 5.049189 4.205809 2.464348 16 H 3.466079 2.806948 4.206802 4.058661 2.388896 6 7 8 9 10 6 H 0.000000 7 H 2.458900 0.000000 8 H 3.084258 1.813981 0.000000 9 C 3.212676 4.064268 3.466053 0.000000 10 C 3.606198 3.516781 2.806927 1.404281 0.000000 11 H 4.080482 5.049166 4.206773 1.088769 2.149422 12 H 2.944964 4.205770 4.058619 1.087352 2.144551 13 C 3.213070 2.464304 2.388866 2.434959 1.404301 14 H 4.461358 4.080984 2.945866 2.141699 1.089658 15 H 4.080986 2.662559 2.565781 3.410517 2.149357 16 H 2.945852 2.565773 3.125344 2.736355 2.144604 11 12 13 14 15 11 H 0.000000 12 H 1.813977 0.000000 13 C 3.410577 2.736178 0.000000 14 H 2.459034 3.084238 2.141717 0.000000 15 H 4.290181 3.794546 1.088773 2.458884 0.000000 16 H 3.794669 2.589292 1.087352 3.084242 1.813980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965162 -1.217373 -0.255471 2 6 0 -1.431470 0.000047 0.266528 3 1 0 -1.317313 -2.145080 0.192609 4 1 0 -0.820076 -1.294287 -1.330353 5 6 0 -0.965052 1.217584 -0.255122 6 1 0 -1.825037 -0.000074 1.282626 7 1 0 -1.316932 2.145123 0.193520 8 1 0 -0.820259 1.295000 -1.330007 9 6 0 0.964949 -1.217534 0.255467 10 6 0 1.431469 -0.000201 -0.266514 11 1 0 1.316941 -2.145297 -0.192611 12 1 0 0.819805 -1.294426 1.330342 13 6 0 0.965255 1.217425 0.255112 14 1 0 1.825078 -0.000402 -1.282598 15 1 0 1.317345 2.144883 -0.193531 16 1 0 0.820512 1.294866 1.330001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176110 4.0192903 2.4440475 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2082113934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000005 0.002835 -0.000429 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905416 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001303264 0.000201028 0.000735235 2 6 0.001426114 -0.000003603 -0.000807603 3 1 0.000279064 0.000417102 0.000033606 4 1 0.000136771 0.000158973 -0.000507625 5 6 -0.001309404 -0.000202080 0.000740470 6 1 -0.000121077 0.000001368 0.000603096 7 1 0.000281149 -0.000421034 0.000025334 8 1 0.000136923 -0.000152713 -0.000507157 9 6 0.001309838 0.000204745 -0.000730076 10 6 -0.001430473 -0.000006430 0.000799248 11 1 -0.000279737 0.000419571 -0.000033765 12 1 -0.000138339 0.000159908 0.000508151 13 6 0.001302957 -0.000201350 -0.000738151 14 1 0.000122243 0.000000350 -0.000602655 15 1 -0.000279046 -0.000421710 -0.000025755 16 1 -0.000133718 -0.000154126 0.000507646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430473 RMS 0.000603971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859853 RMS 0.000268613 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 --- -0.03857 0.00490 0.00871 0.01046 0.01194 Eigenvalues --- 0.01538 0.02508 0.02618 0.03855 0.03976 Eigenvalues --- 0.04158 0.04307 0.05332 0.05409 0.05425 Eigenvalues --- 0.05603 0.05682 0.05843 0.06161 0.06827 Eigenvalues --- 0.06982 0.07274 0.08314 0.10888 0.11918 Eigenvalues --- 0.13765 0.14647 0.15266 0.37525 0.37936 Eigenvalues --- 0.37977 0.38169 0.38197 0.38299 0.38317 Eigenvalues --- 0.38518 0.38600 0.38672 0.38942 0.45585 Eigenvalues --- 0.49277 0.51552 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D1 1 0.56635 -0.56625 -0.11122 -0.11117 -0.11114 D38 D2 D34 D19 D41 1 -0.11102 -0.10805 -0.10798 -0.10793 -0.10783 RFO step: Lambda0=1.723023460D-11 Lambda=-1.31858241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571181 RMS(Int)= 0.00006847 Iteration 2 RMS(Cart)= 0.00004940 RMS(Int)= 0.00004916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65373 0.00085 0.00000 0.00501 0.00501 2.65874 R2 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R3 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R4 3.77301 -0.00027 0.00000 -0.04532 -0.04532 3.72770 R5 2.65374 0.00085 0.00000 0.00501 0.00500 2.65875 R6 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77303 -0.00027 0.00000 -0.04534 -0.04534 3.72770 R10 2.65371 0.00086 0.00000 0.00504 0.00504 2.65875 R11 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R12 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R13 2.65374 0.00085 0.00000 0.00501 0.00501 2.65875 R14 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.06952 0.00002 0.00000 -0.00455 -0.00463 2.06488 A2 2.06358 -0.00007 0.00000 -0.00399 -0.00411 2.05947 A3 1.79871 0.00009 0.00000 0.00859 0.00861 1.80732 A4 1.97111 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A5 1.77959 0.00009 0.00000 0.00640 0.00641 1.78600 A6 1.69509 0.00005 0.00000 0.00905 0.00906 1.70416 A7 2.09817 0.00004 0.00000 -0.00386 -0.00399 2.09418 A8 2.05608 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A9 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A10 2.06940 0.00002 0.00000 -0.00446 -0.00454 2.06486 A11 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A12 1.79888 0.00008 0.00000 0.00846 0.00848 1.80735 A13 1.97112 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A14 1.77953 0.00009 0.00000 0.00647 0.00647 1.78600 A15 1.69500 0.00005 0.00000 0.00914 0.00915 1.70416 A16 1.79872 0.00008 0.00000 0.00857 0.00859 1.80732 A17 1.77959 0.00009 0.00000 0.00641 0.00642 1.78601 A18 1.69505 0.00005 0.00000 0.00910 0.00911 1.70416 A19 2.06952 0.00002 0.00000 -0.00455 -0.00464 2.06488 A20 2.06359 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A21 1.97112 -0.00009 0.00000 -0.00639 -0.00648 1.96464 A22 2.09818 0.00004 0.00000 -0.00387 -0.00401 2.09418 A23 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A24 2.05607 -0.00006 0.00000 -0.00239 -0.00246 2.05361 A25 1.79888 0.00008 0.00000 0.00846 0.00848 1.80736 A26 1.77958 0.00009 0.00000 0.00640 0.00641 1.78599 A27 1.69504 0.00005 0.00000 0.00910 0.00912 1.70415 A28 2.06938 0.00002 0.00000 -0.00443 -0.00452 2.06486 A29 2.06364 -0.00007 0.00000 -0.00404 -0.00417 2.05948 A30 1.97112 -0.00009 0.00000 -0.00639 -0.00648 1.96464 D1 3.10379 -0.00001 0.00000 -0.00365 -0.00367 3.10012 D2 0.37157 0.00024 0.00000 0.02003 0.01999 0.39157 D3 -0.68769 -0.00027 0.00000 -0.02990 -0.02985 -0.71755 D4 2.86328 -0.00002 0.00000 -0.00621 -0.00619 2.85709 D5 1.15546 -0.00019 0.00000 -0.01524 -0.01523 1.14023 D6 -1.57675 0.00007 0.00000 0.00844 0.00844 -1.56831 D7 -0.94727 0.00012 0.00000 0.00368 0.00370 -0.94358 D8 -3.10169 0.00003 0.00000 0.00254 0.00254 -3.09915 D9 1.16849 0.00009 0.00000 0.00504 0.00506 1.17356 D10 -3.10169 0.00003 0.00000 0.00253 0.00253 -3.09916 D11 1.02708 -0.00006 0.00000 0.00139 0.00137 1.02845 D12 -0.98592 0.00000 0.00000 0.00389 0.00390 -0.98202 D13 1.16850 0.00009 0.00000 0.00504 0.00506 1.17356 D14 -0.98592 0.00000 0.00000 0.00390 0.00390 -0.98202 D15 -2.99892 0.00005 0.00000 0.00640 0.00643 -2.99250 D16 -3.10344 0.00001 0.00000 0.00337 0.00339 -3.10005 D17 0.68806 0.00027 0.00000 0.02963 0.02958 0.71764 D18 -1.15513 0.00019 0.00000 0.01498 0.01497 -1.14016 D19 -0.37122 -0.00025 0.00000 -0.02032 -0.02028 -0.39150 D20 -2.86291 0.00002 0.00000 0.00594 0.00591 -2.85700 D21 1.57709 -0.00007 0.00000 -0.00871 -0.00870 1.56839 D22 0.94651 -0.00012 0.00000 -0.00308 -0.00309 0.94342 D23 3.10084 -0.00003 0.00000 -0.00185 -0.00186 3.09898 D24 -1.16936 -0.00008 0.00000 -0.00436 -0.00438 -1.17374 D25 3.10084 -0.00003 0.00000 -0.00186 -0.00186 3.09898 D26 -1.02802 0.00006 0.00000 -0.00063 -0.00062 -1.02864 D27 0.98498 0.00001 0.00000 -0.00314 -0.00315 0.98183 D28 -1.16937 -0.00008 0.00000 -0.00434 -0.00436 -1.17373 D29 0.98496 0.00001 0.00000 -0.00312 -0.00312 0.98183 D30 2.99795 -0.00005 0.00000 -0.00562 -0.00565 2.99230 D31 1.15544 -0.00019 0.00000 -0.01522 -0.01521 1.14023 D32 -1.57680 0.00007 0.00000 0.00848 0.00848 -1.56832 D33 3.10377 -0.00001 0.00000 -0.00364 -0.00366 3.10011 D34 0.37154 0.00024 0.00000 0.02006 0.02002 0.39156 D35 -0.68767 -0.00028 0.00000 -0.02993 -0.02988 -0.71755 D36 2.86328 -0.00002 0.00000 -0.00622 -0.00619 2.85708 D37 -1.15510 0.00019 0.00000 0.01495 0.01494 -1.14016 D38 -3.10347 0.00001 0.00000 0.00340 0.00342 -3.10004 D39 0.68812 0.00027 0.00000 0.02957 0.02952 0.71764 D40 1.57714 -0.00007 0.00000 -0.00875 -0.00875 1.56839 D41 -0.37123 -0.00025 0.00000 -0.02030 -0.02026 -0.39149 D42 -2.86283 0.00002 0.00000 0.00586 0.00584 -2.85700 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022169 0.001800 NO RMS Displacement 0.005705 0.001200 NO Predicted change in Energy=-6.674671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955881 1.217438 -0.247351 2 6 0 1.429774 -0.001376 0.271702 3 1 0 1.313404 2.144105 0.201243 4 1 0 0.826239 1.297933 -1.325133 5 6 0 0.953581 -1.219311 -0.247318 6 1 0 1.814335 -0.001724 1.292246 7 1 0 1.309320 -2.146625 0.201358 8 1 0 0.823872 -1.299629 -1.325105 9 6 0 -0.953683 1.219255 0.247383 10 6 0 -1.429894 0.001361 -0.271711 11 1 0 -1.309441 2.146614 -0.201183 12 1 0 -0.823895 1.299466 1.325169 13 6 0 -0.956020 -1.217497 0.247267 14 1 0 -1.814458 0.001776 -1.292255 15 1 0 -1.313518 -2.144117 -0.201443 16 1 0 -0.826460 -1.298099 1.325052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406947 0.000000 3 H 1.089848 2.149789 0.000000 4 H 1.088531 2.145306 1.811949 0.000000 5 C 2.436751 1.406949 3.412220 2.741245 0.000000 6 H 2.143282 1.090596 2.458821 3.084820 2.143285 7 H 3.412210 2.149779 4.290731 3.798489 1.089849 8 H 2.741279 2.145313 3.798510 2.597564 1.088531 9 C 1.972612 2.677946 2.448910 2.376367 3.135122 10 C 2.677940 2.910842 3.512936 2.807300 2.677982 11 H 2.448914 3.512944 2.653539 2.558252 4.056211 12 H 2.376374 2.807313 2.558256 3.122026 3.460690 13 C 3.135112 2.677977 4.056202 3.460677 1.972611 14 H 3.200693 3.601528 4.074755 2.941834 3.200779 15 H 4.056148 3.512955 5.044970 4.205824 2.448900 16 H 3.460797 2.807423 4.206035 4.061315 2.376362 6 7 8 9 10 6 H 0.000000 7 H 2.458795 0.000000 8 H 3.084817 1.811946 0.000000 9 C 3.200695 4.056161 3.460808 0.000000 10 C 3.601526 3.512966 2.807432 1.406948 0.000000 11 H 4.074759 5.044982 4.206045 1.089849 2.149790 12 H 2.941843 4.205841 4.061328 1.088531 2.145306 13 C 3.200774 2.448908 2.376366 2.436753 1.406950 14 H 4.455086 4.074861 2.942026 2.143285 1.090595 15 H 4.074852 2.653589 2.558166 3.412213 2.149780 16 H 2.942016 2.558171 3.122007 2.741282 2.145316 11 12 13 14 15 11 H 0.000000 12 H 1.811950 0.000000 13 C 3.412222 2.741247 0.000000 14 H 2.458823 3.084820 2.143285 0.000000 15 H 4.290733 3.798492 1.089849 2.458794 0.000000 16 H 3.798514 2.597566 1.088532 3.084819 1.811949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952810 -1.218464 -0.254392 2 6 0 -1.431797 -0.000159 0.261169 3 1 0 -1.312651 -2.145515 0.191547 4 1 0 -0.815150 -1.298803 -1.331191 5 6 0 -0.953078 1.218287 -0.254317 6 1 0 -1.823864 -0.000234 1.278854 7 1 0 -1.313089 2.145217 0.191736 8 1 0 -0.815520 1.298761 -1.331118 9 6 0 0.953059 -1.218277 0.254391 10 6 0 1.431797 0.000127 -0.261169 11 1 0 1.313088 -2.145253 -0.191552 12 1 0 0.815423 -1.298645 1.331191 13 6 0 0.952830 1.218476 0.254318 14 1 0 1.823866 0.000135 -1.278853 15 1 0 1.312646 2.145480 -0.191738 16 1 0 0.815250 1.298921 1.331120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155570 4.0607794 2.4562821 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5405082615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001250 -0.000094 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981079 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193795 0.000157640 0.000019814 2 6 0.000189590 -0.000000255 0.000054863 3 1 -0.000004400 -0.000019764 -0.000027986 4 1 0.000031767 0.000028957 0.000018623 5 6 -0.000194880 -0.000157245 0.000020435 6 1 -0.000060021 0.000000216 -0.000032908 7 1 -0.000004317 0.000019227 -0.000029081 8 1 0.000030336 -0.000027919 0.000018420 9 6 0.000194132 0.000156206 -0.000020550 10 6 -0.000189294 -0.000000953 -0.000053892 11 1 0.000004693 -0.000019936 0.000028160 12 1 -0.000031290 0.000029171 -0.000018585 13 6 0.000194236 -0.000157224 -0.000020706 14 1 0.000060207 0.000000283 0.000032755 15 1 0.000003790 0.000019455 0.000029549 16 1 -0.000030757 -0.000027861 -0.000018910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194880 RMS 0.000085608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169873 RMS 0.000043101 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 --- -0.03856 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02507 0.02618 0.03853 0.03975 Eigenvalues --- 0.04156 0.04305 0.05331 0.05407 0.05425 Eigenvalues --- 0.05600 0.05679 0.05842 0.06162 0.06823 Eigenvalues --- 0.06979 0.07271 0.08315 0.10879 0.11896 Eigenvalues --- 0.13751 0.14638 0.15255 0.37522 0.37936 Eigenvalues --- 0.37977 0.38168 0.38197 0.38300 0.38317 Eigenvalues --- 0.38522 0.38600 0.38672 0.38941 0.45582 Eigenvalues --- 0.49276 0.51424 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D1 1 -0.56670 0.56662 0.11052 0.11047 0.11045 D38 D2 D34 D19 D41 1 0.11033 0.10720 0.10713 0.10709 0.10700 RFO step: Lambda0=3.236404200D-13 Lambda=-3.99681819D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133185 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R2 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R4 3.72770 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R5 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R9 3.72770 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R10 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R11 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R13 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.06488 0.00002 0.00000 -0.00097 -0.00097 2.06392 A2 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A3 1.80732 -0.00001 0.00000 0.00143 0.00143 1.80876 A4 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A5 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A6 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A7 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A8 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A10 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A12 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A17 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A18 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A19 2.06488 0.00002 0.00000 -0.00097 -0.00097 2.06392 A20 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A21 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A22 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09356 A23 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05312 A25 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A29 2.05948 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 3.10012 0.00000 0.00000 -0.00080 -0.00080 3.09932 D2 0.39157 0.00002 0.00000 0.00324 0.00324 0.39481 D3 -0.71755 -0.00002 0.00000 -0.00552 -0.00552 -0.72306 D4 2.85709 0.00000 0.00000 -0.00148 -0.00148 2.85562 D5 1.14023 0.00000 0.00000 -0.00257 -0.00257 1.13766 D6 -1.56831 0.00002 0.00000 0.00147 0.00147 -1.56685 D7 -0.94358 0.00003 0.00000 0.00073 0.00073 -0.94284 D8 -3.09915 0.00001 0.00000 0.00075 0.00075 -3.09840 D9 1.17356 0.00002 0.00000 0.00122 0.00122 1.17478 D10 -3.09916 0.00001 0.00000 0.00076 0.00076 -3.09840 D11 1.02845 -0.00001 0.00000 0.00078 0.00078 1.02923 D12 -0.98202 0.00001 0.00000 0.00125 0.00125 -0.98077 D13 1.17356 0.00002 0.00000 0.00122 0.00122 1.17478 D14 -0.98202 0.00001 0.00000 0.00125 0.00125 -0.98077 D15 -2.99250 0.00002 0.00000 0.00172 0.00172 -2.99078 D16 -3.10005 0.00000 0.00000 0.00073 0.00073 -3.09932 D17 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D18 -1.14016 0.00000 0.00000 0.00250 0.00250 -1.13766 D19 -0.39150 -0.00002 0.00000 -0.00331 -0.00331 -0.39481 D20 -2.85700 0.00000 0.00000 0.00138 0.00138 -2.85561 D21 1.56839 -0.00002 0.00000 -0.00154 -0.00154 1.56685 D22 0.94342 -0.00003 0.00000 -0.00057 -0.00057 0.94284 D23 3.09898 -0.00001 0.00000 -0.00058 -0.00058 3.09840 D24 -1.17374 -0.00002 0.00000 -0.00104 -0.00104 -1.17478 D25 3.09898 -0.00001 0.00000 -0.00058 -0.00058 3.09840 D26 -1.02864 0.00001 0.00000 -0.00060 -0.00060 -1.02923 D27 0.98183 0.00000 0.00000 -0.00106 -0.00106 0.98077 D28 -1.17373 -0.00002 0.00000 -0.00104 -0.00105 -1.17478 D29 0.98183 0.00000 0.00000 -0.00106 -0.00106 0.98077 D30 2.99230 -0.00002 0.00000 -0.00152 -0.00152 2.99078 D31 1.14023 0.00000 0.00000 -0.00257 -0.00257 1.13766 D32 -1.56832 0.00002 0.00000 0.00147 0.00147 -1.56684 D33 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D34 0.39156 0.00002 0.00000 0.00325 0.00325 0.39481 D35 -0.71755 -0.00002 0.00000 -0.00551 -0.00551 -0.72306 D36 2.85708 0.00000 0.00000 -0.00147 -0.00147 2.85561 D37 -1.14016 0.00000 0.00000 0.00250 0.00250 -1.13766 D38 -3.10004 0.00000 0.00000 0.00073 0.00073 -3.09932 D39 0.71764 0.00002 0.00000 0.00543 0.00543 0.72306 D40 1.56839 -0.00002 0.00000 -0.00154 -0.00154 1.56685 D41 -0.39149 -0.00002 0.00000 -0.00332 -0.00332 -0.39481 D42 -2.85700 0.00000 0.00000 0.00138 0.00138 -2.85561 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-1.998377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953395 1.217705 -0.246854 2 6 0 1.429280 -0.001393 0.271200 3 1 0 1.312111 2.143987 0.201666 4 1 0 0.825666 1.299105 -1.324858 5 6 0 0.951073 -1.219564 -0.246894 6 1 0 1.813232 -0.001774 1.291913 7 1 0 1.308026 -2.146542 0.201594 8 1 0 0.823192 -1.300684 -1.324901 9 6 0 -0.951193 1.219510 0.246884 10 6 0 -1.429400 0.001339 -0.271210 11 1 0 -1.308147 2.146488 -0.201604 12 1 0 -0.823312 1.300630 1.324891 13 6 0 -0.953515 -1.217759 0.246844 14 1 0 -1.813352 0.001720 -1.291923 15 1 0 -1.312231 -2.144041 -0.201676 16 1 0 -0.825787 -1.299159 1.324848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145471 1.811278 0.000000 5 C 2.437270 1.407496 3.412481 2.742522 0.000000 6 H 2.143421 1.090539 2.458465 3.084650 2.143422 7 H 3.412481 2.149701 4.290531 3.799370 1.089883 8 H 2.742521 2.145469 3.799369 2.599791 1.088592 9 C 1.967546 2.675416 2.445250 2.373591 3.132334 10 C 2.675417 2.909686 3.511472 2.807080 2.675416 11 H 2.445252 3.511473 2.651110 2.555956 4.054187 12 H 2.373594 2.807081 2.555957 3.120945 3.459817 13 C 3.132336 2.675417 4.054188 3.459818 1.967546 14 H 3.197761 3.599726 4.072915 2.940869 3.197760 15 H 4.054187 3.511472 5.043514 4.205638 2.445250 16 H 3.459818 2.807081 4.205639 4.061923 2.373592 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197760 4.054187 3.459817 0.000000 10 C 3.599726 3.511472 2.807081 1.407496 0.000000 11 H 4.072914 5.043514 4.205639 1.089883 2.149701 12 H 2.940869 4.205639 4.061922 1.088592 2.145470 13 C 3.197762 2.445252 2.373594 2.437270 1.407496 14 H 4.452901 4.072914 2.940869 2.143422 1.090539 15 H 4.072915 2.651109 2.555957 3.412482 2.149701 16 H 2.940870 2.555957 3.120946 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742521 0.000000 14 H 2.458466 3.084649 2.143420 0.000000 15 H 4.290531 3.799370 1.089883 2.458465 0.000000 16 H 3.799370 2.599791 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950380 -1.218623 -0.254200 2 6 0 -1.431389 0.000018 0.260182 3 1 0 -1.311671 -2.145249 0.191534 4 1 0 -0.814271 -1.299886 -1.331188 5 6 0 -0.950348 1.218647 -0.254200 6 1 0 -1.823195 0.000022 1.277906 7 1 0 -1.311617 2.145282 0.191532 8 1 0 -0.814240 1.299905 -1.331189 9 6 0 0.950348 -1.218647 0.254200 10 6 0 1.431389 -0.000018 -0.260182 11 1 0 1.311618 -2.145282 -0.191533 12 1 0 0.814240 -1.299905 1.331189 13 6 0 0.950380 1.218623 0.254200 14 1 0 1.823195 -0.000022 -1.277906 15 1 0 1.311671 2.145249 -0.191534 16 1 0 0.814272 1.299886 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709058 2.4592525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276240151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000233 0.000057 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001979 0.000025231 -0.000014054 2 6 0.000016210 -0.000000265 0.000034659 3 1 -0.000002232 -0.000006032 0.000000968 4 1 0.000004358 -0.000000426 0.000007386 5 6 -0.000001328 -0.000024751 -0.000014326 6 1 -0.000005191 -0.000000048 -0.000007444 7 1 -0.000002359 0.000006025 0.000001086 8 1 0.000004103 0.000000317 0.000007528 9 6 0.000001176 0.000024660 0.000014084 10 6 -0.000016085 0.000000236 -0.000034496 11 1 0.000002438 -0.000006022 -0.000000993 12 1 -0.000004128 -0.000000324 -0.000007502 13 6 0.000001923 -0.000025175 0.000014130 14 1 0.000005177 0.000000096 0.000007404 15 1 0.000002221 0.000006064 -0.000000975 16 1 -0.000004305 0.000000413 -0.000007454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034659 RMS 0.000011942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022432 RMS 0.000005442 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 --- -0.03856 0.00490 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02507 0.02618 0.03853 0.03975 Eigenvalues --- 0.04155 0.04304 0.05331 0.05406 0.05423 Eigenvalues --- 0.05600 0.05679 0.05842 0.06158 0.06822 Eigenvalues --- 0.06978 0.07271 0.08307 0.10877 0.11892 Eigenvalues --- 0.13748 0.14636 0.15252 0.37521 0.37936 Eigenvalues --- 0.37961 0.38168 0.38197 0.38299 0.38317 Eigenvalues --- 0.38513 0.38600 0.38672 0.38941 0.45582 Eigenvalues --- 0.49276 0.51436 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D1 1 -0.56676 0.56668 0.11040 0.11035 0.11032 D38 D2 D34 D19 D41 1 0.11020 0.10705 0.10698 0.10693 0.10684 RFO step: Lambda0=1.110223025D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D3 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D4 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D11 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D12 -0.98077 0.00000 0.00000 0.00001 0.00001 -0.98077 D13 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D14 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 -0.00001 -0.00001 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D31 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D32 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D35 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D36 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.388576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9646 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.75 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9644 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6342 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7502 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7502 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2536 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9646 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5778 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.6209 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.4283 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.6147 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7737 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.021 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -177.5252 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.31 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 58.9706 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -56.1942 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 67.31 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -171.359 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.578 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 41.4285 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) -65.1833 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -22.6211 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) 89.7736 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.021 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -67.31 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 171.359 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) 65.1833 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -89.7736 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 177.5781 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 22.6211 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -41.4285 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 163.6146 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.5778 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) 89.7737 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6209 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.6147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953395 1.217705 -0.246854 2 6 0 1.429280 -0.001393 0.271200 3 1 0 1.312111 2.143987 0.201666 4 1 0 0.825666 1.299105 -1.324858 5 6 0 0.951073 -1.219564 -0.246894 6 1 0 1.813232 -0.001774 1.291913 7 1 0 1.308026 -2.146542 0.201594 8 1 0 0.823192 -1.300684 -1.324901 9 6 0 -0.951193 1.219510 0.246884 10 6 0 -1.429400 0.001339 -0.271210 11 1 0 -1.308147 2.146488 -0.201604 12 1 0 -0.823312 1.300630 1.324891 13 6 0 -0.953515 -1.217759 0.246844 14 1 0 -1.813352 0.001720 -1.291923 15 1 0 -1.312231 -2.144041 -0.201676 16 1 0 -0.825787 -1.299159 1.324848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145471 1.811278 0.000000 5 C 2.437270 1.407496 3.412481 2.742522 0.000000 6 H 2.143421 1.090539 2.458465 3.084650 2.143422 7 H 3.412481 2.149701 4.290531 3.799370 1.089883 8 H 2.742521 2.145469 3.799369 2.599791 1.088592 9 C 1.967546 2.675416 2.445250 2.373591 3.132334 10 C 2.675417 2.909686 3.511472 2.807080 2.675416 11 H 2.445252 3.511473 2.651110 2.555956 4.054187 12 H 2.373594 2.807081 2.555957 3.120945 3.459817 13 C 3.132336 2.675417 4.054188 3.459818 1.967546 14 H 3.197761 3.599726 4.072915 2.940869 3.197760 15 H 4.054187 3.511472 5.043514 4.205638 2.445250 16 H 3.459818 2.807081 4.205639 4.061923 2.373592 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197760 4.054187 3.459817 0.000000 10 C 3.599726 3.511472 2.807081 1.407496 0.000000 11 H 4.072914 5.043514 4.205639 1.089883 2.149701 12 H 2.940869 4.205639 4.061922 1.088592 2.145470 13 C 3.197762 2.445252 2.373594 2.437270 1.407496 14 H 4.452901 4.072914 2.940869 2.143422 1.090539 15 H 4.072915 2.651109 2.555957 3.412482 2.149701 16 H 2.940870 2.555957 3.120946 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742521 0.000000 14 H 2.458466 3.084649 2.143420 0.000000 15 H 4.290531 3.799370 1.089883 2.458465 0.000000 16 H 3.799370 2.599791 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950380 -1.218623 -0.254200 2 6 0 -1.431389 0.000018 0.260182 3 1 0 -1.311671 -2.145249 0.191534 4 1 0 -0.814271 -1.299886 -1.331188 5 6 0 -0.950348 1.218647 -0.254200 6 1 0 -1.823195 0.000022 1.277906 7 1 0 -1.311617 2.145282 0.191532 8 1 0 -0.814240 1.299905 -1.331189 9 6 0 0.950348 -1.218647 0.254200 10 6 0 1.431389 -0.000018 -0.260182 11 1 0 1.311618 -2.145282 -0.191533 12 1 0 0.814240 -1.299905 1.331189 13 6 0 0.950380 1.218623 0.254200 14 1 0 1.823195 -0.000022 -1.277906 15 1 0 1.311671 2.145249 -0.191534 16 1 0 0.814272 1.299886 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709058 2.4592525 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831592 -0.028095 -0.033089 0.552866 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047609 0.552866 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C 0.148781 -0.040063 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040062 -0.055274 0.002172 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002172 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040062 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H 0.000565 0.002172 -0.000002 -0.000044 -0.009392 -0.000048 16 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040062 -0.009392 -0.023416 2 C -0.028095 -0.033089 -0.040063 -0.055274 0.002172 -0.007663 3 H -0.000204 -0.000122 -0.009392 0.002172 -0.000788 -0.002091 4 H -0.000122 0.004809 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.359563 0.375396 -0.021657 -0.040063 0.000565 -0.000150 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577363 -0.041723 0.000565 0.002172 -0.000002 -0.000044 8 H -0.041723 0.575624 -0.000150 -0.007663 -0.000044 0.000066 9 C 0.000565 -0.000150 5.092114 0.552865 0.359563 0.375396 10 C 0.002172 -0.007663 0.552865 4.831592 -0.028095 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.028095 0.577363 -0.041723 12 H -0.000044 0.000066 0.375396 -0.033089 -0.041723 0.575623 13 C -0.009392 -0.023416 -0.047609 0.552866 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377856 -0.007270 0.005619 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.002091 0.002412 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 C -0.040062 -0.000547 0.002172 -0.007663 3 H 0.000565 -0.000048 -0.000002 -0.000044 4 H -0.000150 0.001524 -0.000044 0.000066 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 C 0.552866 0.377856 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.144637 4 H 0.150901 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 C -0.045884 11 H 0.144637 12 H 0.150901 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 C 0.068984 5 C -0.034492 9 C -0.034492 10 C 0.068984 13 C -0.034492 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0006 XXXZ= -10.2055 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276240151D+02 E-N=-1.003390394718D+03 KE= 2.321956814008D+02 1|1| IMPERIAL COLLEGE-CHWS-128|FTS|RB3LYP|6-31G(d)|C6H10|YLC11|13-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check gues s=tcheck geom=connectivity||Title Card Required||0,1|C,0.9533954176,1. 2177047617,-0.2468538534|C,1.4292803433,-0.0013925008,0.2711996693|H,1 .3121113194,2.1439865026,0.201666138|H,0.8256660309,1.2991054809,-1.32 48575141|C,0.9510730119,-1.2195641779,-0.2468938609|H,1.8132321636,-0. 0017744069,1.2919128677|H,1.308025881,-2.146542431,0.2015937162|H,0.82 31920761,-1.3006838931,-1.3249009513|C,-0.9511929329,1.2195104268,0.24 68842684|C,-1.4294004162,0.0013386974,-0.2712095175|H,-1.3081465479,2. 1464881598,-0.2016040352|H,-0.8233118844,1.3006304967,1.3248912552|C,- 0.9535154702,-1.2177586867,0.2468439001|H,-1.8133520623,0.0017204743,- 1.2919226983|H,-1.3122310216,-2.1440405685,-0.2016761574|H,-0.82578690 84,-1.2991593353,1.3248477732||Version=EM64W-G09RevD.01|State=1-A|HF=- 234.556983|RMSD=5.690e-009|RMSF=1.194e-005|Dipole=-0.0000001,0.,0.|Qua drupole=-3.2151064,1.9222755,1.2928309,0.0048722,1.207397,-0.0011394|P G=C01 [X(C6H10)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:58:01 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=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=-5,116=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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9533954176,1.2177047617,-0.2468538534 C,0,1.4292803433,-0.0013925008,0.2711996693 H,0,1.3121113194,2.1439865026,0.201666138 H,0,0.8256660309,1.2991054809,-1.3248575141 C,0,0.9510730119,-1.2195641779,-0.2468938609 H,0,1.8132321636,-0.0017744069,1.2919128677 H,0,1.308025881,-2.146542431,0.2015937162 H,0,0.8231920761,-1.3006838931,-1.3249009513 C,0,-0.9511929329,1.2195104268,0.2468842684 C,0,-1.4294004162,0.0013386974,-0.2712095175 H,0,-1.3081465479,2.1464881598,-0.2016040352 H,0,-0.8233118844,1.3006304967,1.3248912552 C,0,-0.9535154702,-1.2177586867,0.2468439001 H,0,-1.8133520623,0.0017204743,-1.2919226983 H,0,-1.3122310216,-2.1440405685,-0.2016761574 H,0,-0.8257869084,-1.2991593353,1.3248477732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2537 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9646 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.4945 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 97.75 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.6355 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9644 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 103.6342 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4944 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 97.7502 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 103.6341 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 102.3893 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 97.7502 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2536 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 112.4945 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.6355 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 102.3892 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 117.9646 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.5778 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 22.6209 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -41.4283 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 163.6147 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 65.1833 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -89.7737 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -54.021 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -177.5252 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 67.31 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -177.5252 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 58.9706 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -56.1942 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 67.31 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -56.1942 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -171.359 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) -177.578 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) 41.4285 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) -65.1833 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) -22.6211 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) -163.6146 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) 89.7736 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.021 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) -67.31 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) -58.9706 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) -67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) 56.1943 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) 171.359 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) 65.1833 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) -89.7736 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 177.5781 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 22.6211 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -41.4285 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 163.6146 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -177.5778 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 41.4284 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) 89.7737 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -22.6209 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -163.6147 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 0.953395 1.217705 -0.246854 2 6 0 1.429280 -0.001393 0.271200 3 1 0 1.312111 2.143987 0.201666 4 1 0 0.825666 1.299105 -1.324858 5 6 0 0.951073 -1.219564 -0.246894 6 1 0 1.813232 -0.001774 1.291913 7 1 0 1.308026 -2.146542 0.201594 8 1 0 0.823192 -1.300684 -1.324901 9 6 0 -0.951193 1.219510 0.246884 10 6 0 -1.429400 0.001339 -0.271210 11 1 0 -1.308147 2.146488 -0.201604 12 1 0 -0.823312 1.300630 1.324891 13 6 0 -0.953515 -1.217759 0.246844 14 1 0 -1.813352 0.001720 -1.291923 15 1 0 -1.312231 -2.144041 -0.201676 16 1 0 -0.825787 -1.299159 1.324848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407496 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145471 1.811278 0.000000 5 C 2.437270 1.407496 3.412481 2.742522 0.000000 6 H 2.143421 1.090539 2.458465 3.084650 2.143422 7 H 3.412481 2.149701 4.290531 3.799370 1.089883 8 H 2.742521 2.145469 3.799369 2.599791 1.088592 9 C 1.967546 2.675416 2.445250 2.373591 3.132334 10 C 2.675417 2.909686 3.511472 2.807080 2.675416 11 H 2.445252 3.511473 2.651110 2.555956 4.054187 12 H 2.373594 2.807081 2.555957 3.120945 3.459817 13 C 3.132336 2.675417 4.054188 3.459818 1.967546 14 H 3.197761 3.599726 4.072915 2.940869 3.197760 15 H 4.054187 3.511472 5.043514 4.205638 2.445250 16 H 3.459818 2.807081 4.205639 4.061923 2.373592 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197760 4.054187 3.459817 0.000000 10 C 3.599726 3.511472 2.807081 1.407496 0.000000 11 H 4.072914 5.043514 4.205639 1.089883 2.149701 12 H 2.940869 4.205639 4.061922 1.088592 2.145470 13 C 3.197762 2.445252 2.373594 2.437270 1.407496 14 H 4.452901 4.072914 2.940869 2.143422 1.090539 15 H 4.072915 2.651109 2.555957 3.412482 2.149701 16 H 2.940870 2.555957 3.120946 2.742522 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412481 2.742521 0.000000 14 H 2.458466 3.084649 2.143420 0.000000 15 H 4.290531 3.799370 1.089883 2.458465 0.000000 16 H 3.799370 2.599791 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950380 -1.218623 -0.254200 2 6 0 -1.431389 0.000018 0.260182 3 1 0 -1.311671 -2.145249 0.191534 4 1 0 -0.814271 -1.299886 -1.331188 5 6 0 -0.950348 1.218647 -0.254200 6 1 0 -1.823195 0.000022 1.277906 7 1 0 -1.311617 2.145282 0.191532 8 1 0 -0.814240 1.299905 -1.331189 9 6 0 0.950348 -1.218647 0.254200 10 6 0 1.431389 -0.000018 -0.260182 11 1 0 1.311618 -2.145282 -0.191533 12 1 0 0.814240 -1.299905 1.331189 13 6 0 0.950380 1.218623 0.254200 14 1 0 1.823195 -0.000022 -1.277906 15 1 0 1.311671 2.145249 -0.191534 16 1 0 0.814272 1.299886 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147748 4.0709058 2.4592525 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276240151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\chair_ts_guess_optimised_ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831592 -0.028095 -0.033089 0.552866 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047609 0.552866 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C 0.148781 -0.040063 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040062 -0.055274 0.002172 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002172 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040062 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H 0.000565 0.002172 -0.000002 -0.000044 -0.009392 -0.000048 16 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040062 -0.009392 -0.023416 2 C -0.028095 -0.033089 -0.040063 -0.055274 0.002172 -0.007663 3 H -0.000204 -0.000122 -0.009392 0.002172 -0.000788 -0.002091 4 H -0.000122 0.004809 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.359563 0.375396 -0.021657 -0.040063 0.000565 -0.000150 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577363 -0.041723 0.000565 0.002172 -0.000002 -0.000044 8 H -0.041723 0.575624 -0.000150 -0.007663 -0.000044 0.000066 9 C 0.000565 -0.000150 5.092114 0.552865 0.359563 0.375396 10 C 0.002172 -0.007663 0.552865 4.831592 -0.028095 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.028095 0.577363 -0.041723 12 H -0.000044 0.000066 0.375396 -0.033089 -0.041723 0.575623 13 C -0.009392 -0.023416 -0.047609 0.552866 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377856 -0.007270 0.005619 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.002091 0.002412 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 C -0.040062 -0.000547 0.002172 -0.007663 3 H 0.000565 -0.000048 -0.000002 -0.000044 4 H -0.000150 0.001524 -0.000044 0.000066 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 C 0.552866 0.377856 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.144637 4 H 0.150901 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 C -0.045884 11 H 0.144637 12 H 0.150901 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 C 0.068984 5 C -0.034492 9 C -0.034492 10 C 0.068983 13 C -0.034491 APT charges: 1 1 C 0.126311 2 C -0.199718 3 H -0.001757 4 H -0.029318 5 C 0.126311 6 H 0.009248 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 C -0.199718 11 H -0.001758 12 H -0.029318 13 C 0.126311 14 H 0.009248 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 2 C -0.190470 5 C 0.095235 9 C 0.095235 10 C -0.190470 13 C 0.095235 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0001 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0148 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0006 XXXZ= -10.2055 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276240151D+02 E-N=-1.003390394791D+03 KE= 2.321956814080D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5418 -0.0003 0.0004 0.0008 21.9496 27.2871 Low frequencies --- 39.7426 194.5203 267.9549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403681 1.9449226 0.4004776 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5418 194.5203 267.9219 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 10 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 12 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 13 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6194 387.7266 439.3756 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 2 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 3 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 11 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 12 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9947 518.3572 780.3125 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 2 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 3 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 10 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 11 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 12 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4945 828.5335 882.7144 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3939 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 2 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 4 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 5 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 10 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 12 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5683 988.7873 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 0.01 0.04 -0.03 2 6 0.00 -0.03 0.00 0.09 0.00 0.01 0.03 0.00 0.05 3 1 0.20 -0.19 -0.16 0.25 0.14 0.27 0.20 0.07 0.18 4 1 0.20 0.29 0.08 0.06 -0.10 0.01 -0.25 -0.07 -0.05 5 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 0.01 -0.04 -0.03 6 1 0.00 0.19 0.00 -0.33 0.00 -0.16 -0.43 0.00 -0.14 7 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 0.20 -0.07 0.18 8 1 -0.20 0.29 -0.08 0.06 0.10 0.01 -0.25 0.07 -0.05 9 6 0.01 0.00 -0.07 0.03 0.10 0.03 0.01 -0.04 -0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 0.03 0.00 0.05 11 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 0.20 -0.07 0.18 12 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 -0.25 0.07 -0.05 13 6 -0.01 0.00 0.07 0.03 -0.10 0.03 0.01 0.04 -0.03 14 1 0.00 0.19 0.00 0.33 0.00 0.16 -0.43 0.00 -0.14 15 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 0.20 0.07 0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 -0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1476 1036.7439 1053.3963 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 4 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 5 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 11 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 12 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0499 1127.1716 1127.5233 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 3 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 4 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 5 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 6 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 8 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 9 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 11 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 12 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 13 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8312 1260.0143 1271.6597 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 3 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 4 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 11 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 12 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1174 1301.6503 1439.5455 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 4 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 12 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5582 1549.5200 1550.5119 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 2 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 3 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 4 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 8 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 11 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 12 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0683 1609.5380 3127.8589 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 4 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 5 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 8 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 9 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 12 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 13 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.8995 3132.0616 3132.6027 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3026 52.7670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 2 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 3 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 4 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 7 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 11 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 12 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6692 3144.9466 3196.3837 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 12 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7009 3200.5132 3202.7407 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 -0.30 0.14 -0.11 -0.30 0.14 0.11 0.28 -0.13 4 1 -0.05 0.03 0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 8 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 12 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 0.11 0.30 -0.14 0.11 0.28 -0.13 16 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74114 443.32669 733.85762 X 0.99990 0.00001 -0.01409 Y -0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51477 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883415D-52 -52.053835 -119.858385 Total V=0 0.193277D+14 13.286179 30.592559 Vib (Bot) 0.234134D-64 -64.630536 -148.817309 Vib (Bot) 1 0.102718D+01 0.011648 0.026819 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325596 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404898 -0.932311 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512246D+01 0.709478 1.633634 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001968 0.000025228 -0.000014040 2 6 0.000016193 -0.000000273 0.000034660 3 1 -0.000002234 -0.000006035 0.000000964 4 1 0.000004355 -0.000000425 0.000007380 5 6 -0.000001316 -0.000024745 -0.000014313 6 1 -0.000005192 -0.000000047 -0.000007451 7 1 -0.000002362 0.000006032 0.000001080 8 1 0.000004101 0.000000317 0.000007525 9 6 0.000001191 0.000024684 0.000014082 10 6 -0.000016105 0.000000228 -0.000034499 11 1 0.000002438 -0.000006024 -0.000000993 12 1 -0.000004129 -0.000000326 -0.000007497 13 6 0.000001939 -0.000025197 0.000014129 14 1 0.000005174 0.000000097 0.000007399 15 1 0.000002222 0.000006070 -0.000000974 16 1 -0.000004307 0.000000415 -0.000007452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034660 RMS 0.000011943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022425 RMS 0.000005443 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R13 1 -0.56421 0.56421 0.11339 -0.11339 -0.11339 R1 D1 D38 D16 D33 1 0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D4 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D8 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D9 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D10 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D11 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D12 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D13 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D14 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D15 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D35 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D36 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D40 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.710687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9646 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.75 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9644 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6342 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7502 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7502 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2536 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9646 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5778 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.6209 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.4283 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.6147 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7737 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.021 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -177.5252 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.31 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 58.9706 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -56.1942 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 67.31 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -171.359 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) -177.578 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) 41.4285 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) -65.1833 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) -22.6211 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) 89.7736 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.021 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) -67.31 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) -67.3099 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.1943 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 171.359 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) 65.1833 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) -89.7736 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 177.5781 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 22.6211 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -41.4285 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 163.6146 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.5778 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) 89.7737 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6209 -DE/DX = 0.0 ! ! 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