Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 08-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ opt=ts ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.9473 0.7023 -2.1077 H 6.5671 0.7071 -1.1051 H 7.9782 0.4343 -2.245 C 6.1406 1.0297 -3.1893 H 5.1159 1.2901 -2.9914 C 6.5698 1.043 -4.5098 H 7.5818 0.792 -4.7671 H 5.9061 1.3035 -5.3107 C 5.5428 -0.9025 -4.6154 H 5.8944 -0.9515 -5.6271 H 4.5451 -0.5389 -4.4549 C 6.3441 -1.2936 -3.5509 H 7.3347 -1.6496 -3.7719 C 5.9504 -1.2552 -2.2199 H 4.9731 -0.9091 -1.9398 H 6.608 -1.5689 -1.4332 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.42D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1996 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3396 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3886 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.2025 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.3413 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.2771 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4518 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4202 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1281 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 101.9141 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 84.6517 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 117.8563 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 124.2969 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.8468 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.1226 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.4199 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 83.8579 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.4575 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 102.795 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 82.3213 calculate D2E/DX2 analytically ! ! A15 A(6,9,10) 86.141 calculate D2E/DX2 analytically ! ! A16 A(6,9,11) 97.294 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 86.7298 calculate D2E/DX2 analytically ! ! A18 A(8,9,11) 82.5038 calculate D2E/DX2 analytically ! ! A19 A(8,9,12) 113.7962 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 117.4607 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 121.4164 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 121.1229 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 117.851 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 124.2933 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 117.8556 calculate D2E/DX2 analytically ! ! A26 A(1,14,12) 86.8473 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 96.4497 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.8461 calculate D2E/DX2 analytically ! ! A29 A(2,14,12) 113.904 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 81.1004 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 74.5812 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.1272 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4531 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0056 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.9968 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.9947 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0077 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 79.304 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -100.6936 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,12) -66.4561 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 172.5602 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 55.2741 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,12) 54.2671 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -66.7166 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.9974 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -0.0058 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 179.9961 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,9) 101.2518 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 179.9966 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) -0.0015 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,9) -78.7458 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) -103.033 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,10) 76.9689 calculate D2E/DX2 analytically ! ! D21 D(4,6,9,10) -177.5071 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,11) 65.2783 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,12) -55.6944 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,10) -56.9329 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) -174.1475 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) 64.8798 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,10) -115.7184 calculate D2E/DX2 analytically ! ! D28 D(6,9,12,13) -83.457 calculate D2E/DX2 analytically ! ! D29 D(6,9,12,14) 96.5414 calculate D2E/DX2 analytically ! ! D30 D(8,9,12,13) -84.2842 calculate D2E/DX2 analytically ! ! D31 D(8,9,12,14) 95.7142 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 0.0034 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) -179.9983 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 179.9941 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -0.0075 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,1) -95.6332 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,2) -94.0126 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -179.9967 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 84.3652 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,2) 85.9858 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 179.9985 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 0.0016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 6.947300 0.702300 -2.107700 2 1 0 6.567100 0.707100 -1.105100 3 1 0 7.978200 0.434300 -2.245000 4 6 0 6.140600 1.029700 -3.189300 5 1 0 5.115900 1.290100 -2.991400 6 6 0 6.569800 1.043000 -4.509800 7 1 0 7.581800 0.792000 -4.767100 8 1 0 5.906100 1.303500 -5.310700 9 6 0 5.542800 -0.902500 -4.615400 10 1 0 5.894400 -0.951500 -5.627100 11 1 0 4.545100 -0.538900 -4.454900 12 6 0 6.344100 -1.293600 -3.550900 13 1 0 7.334700 -1.649600 -3.771900 14 6 0 5.950400 -1.255200 -2.219900 15 1 0 4.973100 -0.909100 -1.939800 16 1 0 6.608000 -1.568900 -1.433200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072279 0.000000 3 H 1.073979 1.834392 0.000000 4 C 1.388457 2.151712 2.150111 0.000000 5 H 2.116710 2.450306 3.079329 1.075631 0.000000 6 C 2.455334 3.421231 2.735585 1.388564 2.116701 7 H 2.735515 3.800930 2.577997 2.150119 3.079266 8 H 3.421220 4.298800 3.801003 2.151812 2.450255 9 C 3.291893 3.995273 3.651986 2.474777 2.761723 10 H 4.028626 4.863328 4.207287 3.150974 3.546512 11 H 3.580571 4.106356 4.197255 2.570578 2.410993 12 C 2.535802 3.167723 2.713171 2.360061 2.914965 13 H 2.907073 3.640751 2.662359 2.990643 3.764849 14 C 2.199592 2.339598 2.639510 2.489313 2.787500 15 H 2.553873 2.418608 3.305828 2.585199 2.441871 16 H 2.393413 2.299891 2.559156 3.170973 3.581652 6 7 8 9 10 6 C 0.000000 7 H 1.073941 0.000000 8 H 1.072287 1.834422 0.000000 9 C 2.202465 2.655535 2.341338 0.000000 10 H 2.383811 2.574240 2.277119 1.072176 0.000000 11 H 2.569987 3.330212 2.445231 1.073951 1.834367 12 C 2.535770 2.713074 3.167597 1.388597 2.151713 13 H 2.894765 2.648187 3.623479 2.116732 2.450219 14 C 3.302881 3.652495 4.012724 2.455393 3.421167 15 H 3.600701 4.206267 4.138726 2.735587 3.800891 16 H 4.035957 4.199646 4.876305 3.421277 4.298745 11 12 13 14 15 11 H 0.000000 12 C 2.150160 0.000000 13 H 3.079288 1.075577 0.000000 14 C 2.735540 1.388537 2.116729 0.000000 15 H 2.577976 2.150145 3.079299 1.073944 0.000000 16 H 3.800938 2.151764 2.450331 1.072260 1.834360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197461 -1.122192 0.195768 2 1 0 2.115639 -1.129672 -0.358015 3 1 0 1.265132 -1.155853 1.267084 4 6 0 -0.033542 -1.071218 -0.444423 5 1 0 -0.039963 -1.039119 -1.519557 6 6 0 -1.257003 -1.058907 0.212161 7 1 0 -1.311951 -1.089375 1.284262 8 1 0 -2.181635 -1.018758 -0.329357 9 6 0 -1.195382 1.101471 -0.211889 10 1 0 -2.119492 1.160352 0.328587 11 1 0 -1.251164 1.031994 -1.282137 12 6 0 0.028651 1.114482 0.443684 13 1 0 0.023143 1.185774 1.516882 14 6 0 1.259222 1.041461 -0.195375 15 1 0 1.325981 0.968870 -1.264782 16 1 0 2.177869 1.055209 0.357473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941054 4.3506862 2.5999593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8994873799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724688. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.536484501 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4701047. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 6.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-07 8.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-12 3.59D-07. 36 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 306 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17146 -11.17086 -11.16995 -11.16839 -11.15575 Alpha occ. eigenvalues -- -11.15163 -1.10956 -1.02175 -0.95697 -0.87016 Alpha occ. eigenvalues -- -0.76427 -0.76183 -0.65000 -0.63610 -0.61503 Alpha occ. eigenvalues -- -0.58556 -0.54685 -0.51331 -0.51296 -0.49660 Alpha occ. eigenvalues -- -0.49487 -0.27996 -0.26689 Alpha virt. eigenvalues -- 0.13179 0.19961 0.26199 0.26618 0.27497 Alpha virt. eigenvalues -- 0.29967 0.32012 0.33696 0.37112 0.37445 Alpha virt. eigenvalues -- 0.37938 0.38330 0.43726 0.52685 0.55366 Alpha virt. eigenvalues -- 0.56943 0.62172 0.88085 0.88479 0.92166 Alpha virt. eigenvalues -- 0.94524 0.96431 1.01398 1.03897 1.06791 Alpha virt. eigenvalues -- 1.06886 1.08665 1.10159 1.15656 1.18214 Alpha virt. eigenvalues -- 1.22837 1.29378 1.29854 1.33061 1.35052 Alpha virt. eigenvalues -- 1.35173 1.38541 1.41391 1.42307 1.42724 Alpha virt. eigenvalues -- 1.47864 1.55159 1.58524 1.66239 1.75730 Alpha virt. eigenvalues -- 1.83532 1.83644 2.11013 2.22124 2.32172 Alpha virt. eigenvalues -- 2.62332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366718 0.394464 0.398040 0.477960 -0.038586 -0.092330 2 H 0.394464 0.453997 -0.020264 -0.046821 -0.001295 0.002448 3 H 0.398040 -0.020264 0.460868 -0.051681 0.001853 0.001631 4 C 0.477960 -0.046821 -0.051681 5.452752 0.405597 0.478767 5 H -0.038586 -0.001295 0.001853 0.405597 0.449646 -0.038827 6 C -0.092330 0.002448 0.001631 0.478767 -0.038827 5.364683 7 H 0.001626 0.000010 0.001436 -0.051451 0.001851 0.397571 8 H 0.002442 -0.000045 0.000010 -0.046753 -0.001277 0.394175 9 C -0.017962 0.000098 0.000410 -0.086182 0.000152 0.029188 10 H 0.000060 0.000000 0.000001 0.000448 0.000065 -0.007846 11 H 0.000512 -0.000005 0.000002 -0.002469 0.000749 -0.010249 12 C -0.079774 0.000392 -0.000473 -0.190725 0.000595 -0.080072 13 H 0.000980 0.000027 0.000480 0.000883 0.000027 0.000917 14 C 0.030296 -0.010077 -0.007028 -0.083028 0.000354 -0.017244 15 H -0.010716 -0.000369 0.000451 -0.002404 0.000737 0.000485 16 H -0.007659 -0.001834 -0.000164 0.000548 0.000055 0.000053 7 8 9 10 11 12 1 C 0.001626 0.002442 -0.017962 0.000060 0.000512 -0.079774 2 H 0.000010 -0.000045 0.000098 0.000000 -0.000005 0.000392 3 H 0.001436 0.000010 0.000410 0.000001 0.000002 -0.000473 4 C -0.051451 -0.046753 -0.086182 0.000448 -0.002469 -0.190725 5 H 0.001851 -0.001277 0.000152 0.000065 0.000749 0.000595 6 C 0.397571 0.394175 0.029188 -0.007846 -0.010249 -0.080072 7 H 0.459785 -0.020241 -0.006596 -0.000122 0.000417 -0.000367 8 H -0.020241 0.453545 -0.010013 -0.001931 -0.000276 0.000404 9 C -0.006596 -0.010013 5.382023 0.393143 0.398172 0.479183 10 H -0.000122 -0.001931 0.393143 0.449648 -0.020347 -0.045308 11 H 0.000417 -0.000276 0.398172 -0.020347 0.463921 -0.051789 12 C -0.000367 0.000404 0.479183 -0.045308 -0.051789 5.430592 13 H 0.000502 0.000030 -0.038212 -0.001381 0.001842 0.406037 14 C 0.000393 0.000088 -0.095467 0.002439 0.001920 0.477612 15 H 0.000002 -0.000004 0.001949 0.000011 0.001361 -0.051900 16 H 0.000001 0.000000 0.002444 -0.000043 0.000011 -0.045369 13 14 15 16 1 C 0.000980 0.030296 -0.010716 -0.007659 2 H 0.000027 -0.010077 -0.000369 -0.001834 3 H 0.000480 -0.007028 0.000451 -0.000164 4 C 0.000883 -0.083028 -0.002404 0.000548 5 H 0.000027 0.000354 0.000737 0.000055 6 C 0.000917 -0.017244 0.000485 0.000053 7 H 0.000502 0.000393 0.000002 0.000001 8 H 0.000030 0.000088 -0.000004 0.000000 9 C -0.038212 -0.095467 0.001949 0.002444 10 H -0.001381 0.002439 0.000011 -0.000043 11 H 0.001842 0.001920 0.001361 0.000011 12 C 0.406037 0.477612 -0.051900 -0.045369 13 H 0.448758 -0.038110 0.001842 -0.001392 14 C -0.038110 5.378195 0.398400 0.393148 15 H 0.001842 0.398400 0.464501 -0.020403 16 H -0.001392 0.393148 -0.020403 0.449737 Mulliken charges: 1 1 C -0.426070 2 H 0.229274 3 H 0.214430 4 C -0.255441 5 H 0.218304 6 C -0.423350 7 H 0.215185 8 H 0.229844 9 C -0.432330 10 H 0.231164 11 H 0.216229 12 C -0.249038 13 H 0.216769 14 C -0.431893 15 H 0.216057 16 H 0.230867 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017633 4 C -0.037137 6 C 0.021679 9 C 0.015063 12 C -0.032269 14 C 0.015031 APT charges: 1 1 C -0.864799 2 H 0.485707 3 H 0.394881 4 C -0.452585 5 H 0.423996 6 C -0.861613 7 H 0.396387 8 H 0.487167 9 C -0.857533 10 H 0.499836 11 H 0.375382 12 C -0.484167 13 H 0.439863 14 C -0.858270 15 H 0.374691 16 H 0.501057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015789 4 C -0.028589 6 C 0.021941 9 C 0.017685 12 C -0.044304 14 C 0.017478 Electronic spatial extent (au): = 554.1732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0305 Y= -0.0042 Z= 0.0180 Tot= 0.0356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9954 YY= -48.1781 ZZ= -35.6723 XY= -0.2998 XZ= -0.0220 YZ= -0.5489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6199 YY= -8.5628 ZZ= 3.9429 XY= -0.2998 XZ= -0.0220 YZ= -0.5489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1112 YYY= -0.0457 ZZZ= 0.1002 XYY= -0.0502 XXY= 0.2515 XXZ= 0.1099 XZZ= 0.0070 YZZ= -0.1301 YYZ= 1.0791 XYZ= 0.0528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.2446 YYYY= -380.0472 ZZZZ= -91.9124 XXXY= -1.3069 XXXZ= 0.1477 YYYX= -1.1969 YYYZ= -2.1571 ZZZX= -0.0564 ZZZY= -1.5136 XXYY= -116.1192 XXZZ= -69.4472 YYZZ= -70.1801 XXYZ= 1.8852 YYXZ= -0.1615 ZZXY= -0.1376 N-N= 2.338994873799D+02 E-N=-1.006025673111D+03 KE= 2.312951642991D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.720 -0.440 62.761 -0.228 -7.535 50.975 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 -0.034460052 -0.010374866 -0.018633691 2 1 0.003845187 0.013938745 0.000303237 3 1 -0.000199854 0.004054365 0.000994293 4 6 0.040589746 0.109023548 0.008972147 5 1 0.000942810 -0.000852664 -0.000236260 6 6 -0.028526963 -0.015255246 0.025977576 7 1 -0.000414792 0.003600483 0.000169563 8 1 0.004164920 0.013603772 0.002381319 9 6 0.037037042 0.006164539 0.017595253 10 1 -0.004206514 -0.012431757 -0.000027377 11 1 -0.000928774 -0.006846029 -0.002027343 12 6 -0.041190727 -0.101281869 -0.008161913 13 1 -0.000356085 0.001164416 0.000225780 14 6 0.028999094 0.014914227 -0.025539143 15 1 -0.000826796 -0.007698232 0.000052142 16 1 -0.004468242 -0.011723433 -0.002045583 ------------------------------------------------------------------- Cartesian Forces: Max 0.109023548 RMS 0.026351326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029367990 RMS 0.011062908 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06861 -0.00583 0.00927 0.01058 0.01358 Eigenvalues --- 0.01553 0.01698 0.02040 0.02157 0.02423 Eigenvalues --- 0.02734 0.03149 0.03552 0.03574 0.04229 Eigenvalues --- 0.05971 0.06331 0.07086 0.07300 0.07506 Eigenvalues --- 0.08874 0.09328 0.10734 0.13312 0.13867 Eigenvalues --- 0.14619 0.14893 0.18201 0.33170 0.34515 Eigenvalues --- 0.37936 0.38291 0.39063 0.39180 0.39710 Eigenvalues --- 0.39841 0.39894 0.39978 0.40406 0.43420 Eigenvalues --- 0.47218 0.53473 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.45783 -0.41211 0.25449 0.24647 0.22451 D17 D33 D32 R11 D19 1 0.21649 0.17596 0.16975 -0.16866 -0.16218 RFO step: Lambda0=8.637343779D-06 Lambda=-6.51794361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.06043974 RMS(Int)= 0.00450954 Iteration 2 RMS(Cart)= 0.00416007 RMS(Int)= 0.00259037 Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00259029 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00259029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02631 -0.00936 0.00000 -0.00665 -0.00489 2.02143 R2 2.02953 -0.00133 0.00000 -0.00197 -0.00197 2.02756 R3 2.62380 -0.02550 0.00000 -0.01000 -0.00823 2.61558 R4 4.15663 0.02937 0.00000 -0.07936 -0.07521 4.08142 R5 4.42120 0.02246 0.00000 0.08043 0.07521 4.49641 R6 2.03265 -0.00115 0.00000 -0.00223 -0.00223 2.03042 R7 2.62401 -0.02481 0.00000 -0.00565 -0.00356 2.62045 R8 2.02945 -0.00127 0.00000 -0.00194 -0.00194 2.02751 R9 2.02633 -0.00834 0.00000 -0.00655 -0.00500 2.02133 R10 4.16206 0.02471 0.00000 -0.09924 -0.09376 4.06829 R11 4.42449 0.01491 0.00000 0.02805 0.02604 4.45052 R12 4.30313 0.01549 0.00000 0.07477 0.07218 4.37531 R13 2.02612 -0.00761 0.00000 -0.00337 -0.00443 2.02168 R14 2.02947 -0.00176 0.00000 -0.00292 -0.00292 2.02655 R15 2.62407 -0.01848 0.00000 -0.00740 -0.00916 2.61490 R16 2.03255 -0.00076 0.00000 -0.00161 -0.00161 2.03094 R17 2.62395 -0.01894 0.00000 -0.01069 -0.01281 2.61114 R18 2.02946 -0.00171 0.00000 -0.00314 -0.00314 2.02632 R19 2.02628 -0.00081 0.00000 0.00132 0.00132 2.02760 A1 2.04992 -0.00330 0.00000 -0.02330 -0.02473 2.02519 A2 2.11918 0.00248 0.00000 0.02659 0.02283 2.14201 A3 2.11408 0.00082 0.00000 -0.00331 -0.00442 2.10966 A4 1.77874 -0.01276 0.00000 -0.06874 -0.07059 1.70815 A5 1.47745 0.01472 0.00000 0.08887 0.09586 1.57331 A6 2.05698 0.00121 0.00000 0.03203 0.03154 2.08852 A7 2.16939 -0.00249 0.00000 -0.06453 -0.06879 2.10060 A8 2.05681 0.00128 0.00000 0.03250 0.03207 2.08888 A9 2.11399 0.00138 0.00000 -0.00435 -0.00506 2.10893 A10 2.11918 0.00269 0.00000 0.02801 0.02370 2.14288 A11 1.46360 0.01353 0.00000 0.08989 0.09562 1.55922 A12 2.05002 -0.00407 0.00000 -0.02367 -0.02332 2.02670 A13 1.79411 -0.01032 0.00000 -0.06577 -0.06692 1.72720 A14 1.43678 0.00629 0.00000 -0.02803 -0.02543 1.41135 A15 1.50344 0.00219 0.00000 0.05409 0.05413 1.55758 A16 1.69810 -0.00670 0.00000 -0.02095 -0.02263 1.67547 A17 1.51372 0.01033 0.00000 0.05509 0.05883 1.57255 A18 1.43996 -0.00247 0.00000 0.00390 0.00414 1.44410 A19 1.98612 0.00651 0.00000 0.05479 0.05672 2.04284 A20 2.05008 -0.00094 0.00000 -0.00758 -0.00757 2.04250 A21 2.11912 -0.00291 0.00000 -0.00060 -0.00312 2.11600 A22 2.11399 0.00384 0.00000 0.00817 0.00578 2.11978 A23 2.05689 0.00307 0.00000 0.01654 0.01885 2.07574 A24 2.16933 -0.00614 0.00000 -0.03373 -0.04057 2.12876 A25 2.05697 0.00308 0.00000 0.01719 0.01957 2.07653 A26 1.51577 0.00788 0.00000 0.05153 0.05496 1.57073 A27 1.68336 -0.00663 0.00000 -0.02058 -0.02264 1.66073 A28 1.51575 0.00950 0.00000 0.06678 0.06681 1.58256 A29 1.98800 0.00312 0.00000 0.04695 0.04871 2.03671 A30 1.41547 -0.00225 0.00000 0.00409 0.00492 1.42039 A31 1.30169 0.00954 0.00000 0.04321 0.04164 1.34333 A32 2.11407 0.00348 0.00000 0.00977 0.00689 2.12096 A33 2.11917 -0.00266 0.00000 -0.00599 -0.00802 2.11115 A34 2.04994 -0.00081 0.00000 -0.00378 -0.00470 2.04524 D1 -0.00010 -0.00487 0.00000 -0.07885 -0.08148 -0.08158 D2 3.14154 0.01755 0.00000 0.03363 0.02798 -3.11367 D3 -3.14150 -0.00231 0.00000 0.04150 0.04374 -3.09776 D4 0.00013 0.02011 0.00000 0.15398 0.15321 0.15334 D5 1.38412 0.00380 0.00000 0.06883 0.06878 1.45290 D6 -1.75743 0.02622 0.00000 0.18131 0.17824 -1.57919 D7 -1.15988 0.00399 0.00000 0.05840 0.05613 -1.10375 D8 3.01174 -0.00026 0.00000 0.04356 0.04426 3.05600 D9 0.96472 -0.00041 0.00000 0.04069 0.04273 1.00745 D10 0.94714 0.00741 0.00000 0.07075 0.06488 1.01202 D11 -1.16442 0.00316 0.00000 0.05590 0.05300 -1.11142 D12 3.07173 0.00301 0.00000 0.05303 0.05148 3.12321 D13 -0.00010 -0.02235 0.00000 -0.15496 -0.15460 -0.15471 D14 3.14152 -0.02087 0.00000 -0.05213 -0.04674 3.09478 D15 1.76718 -0.02635 0.00000 -0.17842 -0.17569 1.59149 D16 3.14153 0.00007 0.00000 -0.04249 -0.04512 3.09641 D17 -0.00003 0.00155 0.00000 0.06034 0.06274 0.06272 D18 -1.37437 -0.00393 0.00000 -0.06595 -0.06620 -1.44058 D19 -1.79826 -0.00927 0.00000 -0.12034 -0.12567 -1.92393 D20 1.34336 -0.00784 0.00000 -0.02114 -0.02253 1.32083 D21 -3.09808 -0.00428 0.00000 -0.06189 -0.05959 3.12551 D22 1.13932 -0.00364 0.00000 -0.06036 -0.05760 1.08172 D23 -0.97205 -0.00863 0.00000 -0.07472 -0.06960 -1.04165 D24 -0.99367 -0.00025 0.00000 -0.04895 -0.04978 -1.04344 D25 -3.03945 0.00039 0.00000 -0.04743 -0.04779 -3.08724 D26 1.13237 -0.00461 0.00000 -0.06178 -0.05979 1.07258 D27 -2.01967 -0.00654 0.00000 -0.08074 -0.08352 -2.10319 D28 -1.45660 -0.00372 0.00000 -0.04085 -0.04113 -1.49773 D29 1.68497 -0.01907 0.00000 -0.11300 -0.11221 1.57276 D30 -1.47104 0.00089 0.00000 -0.00486 -0.00404 -1.47508 D31 1.67053 -0.01446 0.00000 -0.07701 -0.07511 1.59541 D32 0.00006 0.00566 0.00000 0.05721 0.05861 0.05866 D33 -3.14156 -0.00969 0.00000 -0.01494 -0.01247 3.12916 D34 3.14149 -0.00214 0.00000 -0.04960 -0.05070 3.09079 D35 -0.00013 -0.01749 0.00000 -0.12175 -0.12177 -0.12190 D36 -1.66911 0.02088 0.00000 0.11773 0.11746 -1.55165 D37 -1.64083 0.01706 0.00000 0.08490 0.08280 -1.55803 D38 0.00000 0.01789 0.00000 0.12472 0.12465 0.12465 D39 -3.14154 0.00450 0.00000 0.00649 0.00541 -3.13613 D40 1.47245 0.00553 0.00000 0.04558 0.04636 1.51881 D41 1.50074 0.00171 0.00000 0.01275 0.01170 1.51243 D42 3.14157 0.00254 0.00000 0.05256 0.05355 -3.08807 D43 0.00003 -0.01085 0.00000 -0.06566 -0.06569 -0.06566 Item Value Threshold Converged? Maximum Force 0.029368 0.000450 NO RMS Force 0.011063 0.000300 NO Maximum Displacement 0.345020 0.001800 NO RMS Displacement 0.061756 0.001200 NO Predicted change in Energy=-3.970373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.895618 0.700903 -2.126435 2 1 0 6.589057 0.743798 -1.102510 3 1 0 7.911026 0.401973 -2.301880 4 6 0 6.094598 1.139710 -3.166417 5 1 0 5.093573 1.472677 -2.962621 6 6 0 6.528152 1.030599 -4.479052 7 1 0 7.536354 0.739718 -4.702796 8 1 0 5.924696 1.318311 -5.314037 9 6 0 5.586355 -0.901331 -4.603203 10 1 0 5.907030 -0.976487 -5.621070 11 1 0 4.587651 -0.550362 -4.431568 12 6 0 6.379759 -1.357502 -3.565332 13 1 0 7.357212 -1.744106 -3.789298 14 6 0 5.986963 -1.254885 -2.244561 15 1 0 5.004003 -0.920750 -1.976352 16 1 0 6.617353 -1.609566 -1.452066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069693 0.000000 3 H 1.072937 1.817398 0.000000 4 C 1.384105 2.158923 2.142683 0.000000 5 H 2.131246 2.495546 3.085616 1.074454 0.000000 6 C 2.403859 3.389248 2.654730 1.386682 2.133779 7 H 2.655124 3.722828 2.453334 2.144555 3.087494 8 H 3.388906 4.302139 3.722670 2.161721 2.498750 9 C 3.227337 3.995837 3.521191 2.547256 2.927501 10 H 4.000427 4.882819 4.114994 3.246351 3.705060 11 H 3.493711 4.094277 4.060460 2.593808 2.550774 12 C 2.563896 3.244189 2.652705 2.544900 3.166615 13 H 2.992699 3.741464 2.669227 3.209138 4.019346 14 C 2.159795 2.379398 2.539781 2.568168 2.958606 15 H 2.496095 2.459008 3.210351 2.617470 2.590220 16 H 2.422905 2.379351 2.538122 3.281888 3.755516 6 7 8 9 10 6 C 0.000000 7 H 1.072914 0.000000 8 H 1.069643 1.818194 0.000000 9 C 2.152847 2.550580 2.355116 0.000000 10 H 2.391315 2.538362 2.315314 1.069829 0.000000 11 H 2.503445 3.229972 2.461377 1.072403 1.826816 12 C 2.561236 2.651390 3.228781 1.383748 2.143526 13 H 2.976926 2.652537 3.708818 2.123356 2.459198 14 C 3.241801 3.524482 4.005858 2.418404 3.388909 15 H 3.520554 4.074734 4.123252 2.690699 3.755334 16 H 4.017596 4.114723 4.895616 3.390312 4.276207 11 12 13 14 15 11 H 0.000000 12 C 2.147904 0.000000 13 H 3.083505 1.074726 0.000000 14 C 2.690247 1.381758 2.122058 0.000000 15 H 2.517662 2.146699 3.082577 1.072284 0.000000 16 H 3.757531 2.141467 2.455228 1.072958 1.830913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121694 -1.136461 0.241888 2 1 0 2.058923 -1.287308 -0.251153 3 1 0 1.160795 -1.046138 1.310301 4 6 0 -0.091357 -1.197297 -0.421853 5 1 0 -0.108081 -1.328412 -1.488145 6 6 0 -1.275692 -0.961074 0.259642 7 1 0 -1.286028 -0.868454 1.328501 8 1 0 -2.230409 -0.956829 -0.222680 9 6 0 -1.127492 1.123801 -0.256189 10 1 0 -2.050082 1.301379 0.255501 11 1 0 -1.178753 0.980500 -1.317738 12 6 0 0.086052 1.203359 0.403917 13 1 0 0.091087 1.394691 1.461463 14 6 0 1.285485 0.962840 -0.238551 15 1 0 1.333421 0.815358 -1.299562 16 1 0 2.216989 1.024199 0.290387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4652529 4.2525929 2.5963033 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6863217066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 0.032068 -0.001395 0.022618 Ang= 4.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724729. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574922659 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0012 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 -0.030030405 -0.012754650 -0.007618208 2 1 0.001535253 0.012034094 0.002031832 3 1 0.000773649 0.005240740 0.000233815 4 6 0.037244714 0.065855485 0.003113021 5 1 0.000913434 -0.000036876 -0.000281716 6 6 -0.029394933 -0.016864384 0.014638264 7 1 0.000698172 0.004600115 0.000828773 8 1 0.001851730 0.013938977 0.000988579 9 6 0.034250029 0.013316834 0.008627020 10 1 -0.003958412 -0.010916979 -0.002572623 11 1 -0.001590826 -0.007036556 -0.001010193 12 6 -0.035506660 -0.068166455 -0.004749235 13 1 -0.000409497 0.000490762 0.000113065 14 6 0.029799896 0.016504419 -0.013097679 15 1 -0.001638331 -0.007440473 -0.000531945 16 1 -0.004537812 -0.008765053 -0.000712769 ------------------------------------------------------------------- Cartesian Forces: Max 0.068166455 RMS 0.019180301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017932013 RMS 0.007068591 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06851 0.00336 0.00920 0.01067 0.01401 Eigenvalues --- 0.01550 0.01697 0.02037 0.02145 0.02417 Eigenvalues --- 0.02752 0.03145 0.03549 0.03577 0.04295 Eigenvalues --- 0.05961 0.06311 0.07065 0.07279 0.07495 Eigenvalues --- 0.08813 0.09308 0.10666 0.13219 0.14075 Eigenvalues --- 0.14554 0.14803 0.17994 0.33094 0.34482 Eigenvalues --- 0.37893 0.38273 0.39065 0.39173 0.39710 Eigenvalues --- 0.39838 0.39895 0.39976 0.40406 0.43402 Eigenvalues --- 0.47208 0.53514 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.45540 -0.41217 0.25586 0.24979 0.22777 D17 D33 D32 R11 D19 1 0.21862 0.17735 0.17030 -0.16799 -0.16441 RFO step: Lambda0=1.581286125D-07 Lambda=-4.18310594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.05276467 RMS(Int)= 0.00299662 Iteration 2 RMS(Cart)= 0.00241498 RMS(Int)= 0.00203772 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00203772 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00203772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02143 -0.00451 0.00000 -0.00181 -0.00072 2.02071 R2 2.02756 -0.00077 0.00000 -0.00137 -0.00137 2.02619 R3 2.61558 -0.01260 0.00000 -0.00465 -0.00454 2.61104 R4 4.08142 0.01571 0.00000 -0.05861 -0.05612 4.02530 R5 4.49641 0.01510 0.00000 0.10568 0.10271 4.59912 R6 2.03042 -0.00092 0.00000 -0.00107 -0.00107 2.02935 R7 2.62045 -0.01252 0.00000 -0.00459 -0.00424 2.61621 R8 2.02751 -0.00076 0.00000 -0.00134 -0.00134 2.02617 R9 2.02133 -0.00389 0.00000 -0.00239 -0.00166 2.01968 R10 4.06829 0.01254 0.00000 -0.07316 -0.06999 3.99830 R11 4.45052 0.00930 0.00000 0.04722 0.04649 4.49701 R12 4.37531 0.01133 0.00000 0.11741 0.11537 4.49067 R13 2.02168 -0.00302 0.00000 0.00027 0.00016 2.02185 R14 2.02655 -0.00098 0.00000 -0.00168 -0.00168 2.02487 R15 2.61490 -0.00839 0.00000 -0.00522 -0.00534 2.60956 R16 2.03094 -0.00057 0.00000 -0.00147 -0.00147 2.02947 R17 2.61114 -0.00827 0.00000 -0.00454 -0.00488 2.60627 R18 2.02632 -0.00095 0.00000 -0.00196 -0.00196 2.02437 R19 2.02760 -0.00030 0.00000 0.00117 0.00117 2.02876 A1 2.02519 -0.00185 0.00000 -0.01651 -0.01900 2.00619 A2 2.14201 0.00160 0.00000 0.00923 0.00381 2.14583 A3 2.10966 -0.00037 0.00000 -0.00830 -0.01039 2.09927 A4 1.70815 -0.00791 0.00000 -0.04634 -0.04679 1.66135 A5 1.57331 0.01089 0.00000 0.08595 0.08862 1.66193 A6 2.08852 -0.00007 0.00000 0.01165 0.01214 2.10067 A7 2.10060 -0.00119 0.00000 -0.03306 -0.03807 2.06253 A8 2.08888 -0.00011 0.00000 0.01220 0.01269 2.10158 A9 2.10893 -0.00010 0.00000 -0.00775 -0.00916 2.09977 A10 2.14288 0.00209 0.00000 0.01231 0.00724 2.15011 A11 1.55922 0.01043 0.00000 0.08795 0.09023 1.64945 A12 2.02670 -0.00240 0.00000 -0.01550 -0.01578 2.01092 A13 1.72720 -0.00669 0.00000 -0.04715 -0.04736 1.67983 A14 1.41135 0.00289 0.00000 -0.03445 -0.03334 1.37800 A15 1.55758 0.00258 0.00000 0.05681 0.05625 1.61382 A16 1.67547 -0.00369 0.00000 -0.01136 -0.01220 1.66327 A17 1.57255 0.00783 0.00000 0.06667 0.06945 1.64199 A18 1.44410 -0.00106 0.00000 0.00728 0.00778 1.45188 A19 2.04284 0.00567 0.00000 0.06132 0.06301 2.10586 A20 2.04250 -0.00090 0.00000 -0.00932 -0.01014 2.03237 A21 2.11600 -0.00064 0.00000 0.00327 -0.00040 2.11559 A22 2.11978 0.00079 0.00000 -0.00596 -0.00918 2.11060 A23 2.07574 0.00196 0.00000 0.01443 0.01542 2.09116 A24 2.12876 -0.00462 0.00000 -0.03417 -0.03967 2.08910 A25 2.07653 0.00202 0.00000 0.01429 0.01532 2.09185 A26 1.57073 0.00645 0.00000 0.06569 0.06840 1.63913 A27 1.66073 -0.00365 0.00000 -0.01159 -0.01282 1.64791 A28 1.58256 0.00682 0.00000 0.06741 0.06695 1.64950 A29 2.03671 0.00364 0.00000 0.05458 0.05596 2.09267 A30 1.42039 -0.00093 0.00000 0.00823 0.00946 1.42985 A31 1.34333 0.00646 0.00000 0.05382 0.05223 1.39556 A32 2.12096 0.00056 0.00000 -0.00478 -0.00842 2.11254 A33 2.11115 -0.00085 0.00000 -0.00309 -0.00652 2.10463 A34 2.04524 -0.00084 0.00000 -0.00631 -0.00806 2.03718 D1 -0.08158 -0.00556 0.00000 -0.10033 -0.10147 -0.18305 D2 -3.11367 0.00904 0.00000 -0.00411 -0.00683 -3.12050 D3 -3.09776 0.00065 0.00000 0.05477 0.05550 -3.04225 D4 0.15334 0.01524 0.00000 0.15099 0.15015 0.30349 D5 1.45290 0.00334 0.00000 0.05769 0.05805 1.51095 D6 -1.57919 0.01793 0.00000 0.15391 0.15269 -1.42650 D7 -1.10375 0.00180 0.00000 0.02990 0.02747 -1.07628 D8 3.05600 0.00076 0.00000 0.02839 0.02896 3.08496 D9 1.00745 0.00109 0.00000 0.02817 0.03042 1.03787 D10 1.01202 0.00252 0.00000 0.03150 0.02549 1.03751 D11 -1.11142 0.00148 0.00000 0.02999 0.02699 -1.08443 D12 3.12321 0.00181 0.00000 0.02977 0.02845 -3.13153 D13 -0.15471 -0.01639 0.00000 -0.14808 -0.14746 -0.30216 D14 3.09478 -0.01149 0.00000 -0.02145 -0.01868 3.07610 D15 1.59149 -0.01792 0.00000 -0.15076 -0.14948 1.44201 D16 3.09641 -0.00180 0.00000 -0.05180 -0.05273 3.04369 D17 0.06272 0.00311 0.00000 0.07483 0.07605 0.13877 D18 -1.44058 -0.00333 0.00000 -0.05448 -0.05475 -1.49533 D19 -1.92393 -0.00909 0.00000 -0.12294 -0.12503 -2.04897 D20 1.32083 -0.00452 0.00000 -0.00221 -0.00254 1.31829 D21 3.12551 -0.00272 0.00000 -0.03913 -0.03723 3.08829 D22 1.08172 -0.00196 0.00000 -0.03563 -0.03287 1.04885 D23 -1.04165 -0.00348 0.00000 -0.03716 -0.03196 -1.07360 D24 -1.04344 -0.00152 0.00000 -0.03526 -0.03631 -1.07975 D25 -3.08724 -0.00076 0.00000 -0.03176 -0.03194 -3.11919 D26 1.07258 -0.00228 0.00000 -0.03330 -0.03103 1.04155 D27 -2.10319 -0.00546 0.00000 -0.06478 -0.06696 -2.17015 D28 -1.49773 -0.00234 0.00000 -0.02812 -0.02850 -1.52623 D29 1.57276 -0.01302 0.00000 -0.11754 -0.11693 1.45583 D30 -1.47508 0.00012 0.00000 -0.00690 -0.00676 -1.48184 D31 1.59541 -0.01057 0.00000 -0.09632 -0.09520 1.50022 D32 0.05866 0.00544 0.00000 0.07873 0.07968 0.13834 D33 3.12916 -0.00525 0.00000 -0.01069 -0.00876 3.12040 D34 3.09079 -0.00290 0.00000 -0.05543 -0.05586 3.03493 D35 -0.12190 -0.01358 0.00000 -0.14485 -0.14430 -0.26620 D36 -1.55165 0.01408 0.00000 0.12042 0.12008 -1.43157 D37 -1.55803 0.01225 0.00000 0.10223 0.10055 -1.45747 D38 0.12465 0.01381 0.00000 0.14701 0.14626 0.27091 D39 -3.13613 0.00226 0.00000 0.00242 0.00137 -3.13475 D40 1.51881 0.00339 0.00000 0.03097 0.03161 1.55042 D41 1.51243 0.00156 0.00000 0.01278 0.01208 1.52452 D42 -3.08807 0.00312 0.00000 0.05755 0.05779 -3.03028 D43 -0.06566 -0.00843 0.00000 -0.08703 -0.08710 -0.15276 Item Value Threshold Converged? Maximum Force 0.017932 0.000450 NO RMS Force 0.007069 0.000300 NO Maximum Displacement 0.291591 0.001800 NO RMS Displacement 0.053432 0.001200 NO Predicted change in Energy=-2.720756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.850309 0.701530 -2.133387 2 1 0 6.596028 0.800622 -1.099485 3 1 0 7.859336 0.392618 -2.323325 4 6 0 6.081353 1.233442 -3.150677 5 1 0 5.103933 1.626980 -2.943283 6 6 0 6.489888 1.024054 -4.456786 7 1 0 7.495444 0.716659 -4.666513 8 1 0 5.926539 1.348322 -5.305168 9 6 0 5.626717 -0.902792 -4.594083 10 1 0 5.909699 -1.006949 -5.620627 11 1 0 4.623811 -0.575546 -4.406386 12 6 0 6.402506 -1.430389 -3.580803 13 1 0 7.367886 -1.842971 -3.807041 14 6 0 6.021176 -1.256023 -2.266910 15 1 0 5.027889 -0.942149 -2.017033 16 1 0 6.616885 -1.654706 -1.467693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069314 0.000000 3 H 1.072212 1.805602 0.000000 4 C 1.381703 2.158614 2.133710 0.000000 5 H 2.135935 2.511734 3.082247 1.073888 0.000000 6 C 2.373206 3.366401 2.612614 1.384436 2.138945 7 H 2.614030 3.679632 2.393314 2.136463 3.085050 8 H 3.366286 4.293711 3.679736 2.163098 2.516512 9 C 3.182146 4.006670 3.437880 2.617940 3.065647 10 H 3.995559 4.917223 4.078244 3.339082 3.841225 11 H 3.428519 4.088896 3.968010 2.640771 2.687435 12 C 2.615458 3.342424 2.650841 2.717378 3.382341 13 H 3.089254 3.862022 2.727782 3.398573 4.232272 14 C 2.130095 2.433747 2.469824 2.642367 3.100084 15 H 2.456916 2.517579 3.145236 2.669856 2.732059 16 H 2.459570 2.482870 2.543093 3.385355 3.903313 6 7 8 9 10 6 C 0.000000 7 H 1.072203 0.000000 8 H 1.068767 1.807854 0.000000 9 C 2.115810 2.473865 2.379716 0.000000 10 H 2.411663 2.528981 2.376363 1.069915 0.000000 11 H 2.458354 3.159705 2.491220 1.071513 1.820438 12 C 2.607542 2.642555 3.304726 1.380922 2.140804 13 H 3.068042 2.703086 3.808702 2.129564 2.472718 14 C 3.195935 3.438464 4.002821 2.386652 3.364800 15 H 3.457714 3.982489 4.106782 2.646003 3.710482 16 H 4.015788 4.077706 4.921479 3.364539 4.262224 11 12 13 14 15 11 H 0.000000 12 C 2.139182 0.000000 13 H 3.081482 1.073949 0.000000 14 C 2.644435 1.379178 2.128413 0.000000 15 H 2.450853 2.138534 3.080779 1.071249 0.000000 16 H 3.711178 2.135769 2.464142 1.073576 1.826040 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 -0.843479 -1.323741 0.262214 2 1 0 -0.878553 -2.295453 -0.182734 3 1 0 -0.673536 -1.316985 1.320851 4 6 0 -1.300809 -0.187496 -0.377237 5 1 0 -1.558211 -0.217578 -1.419386 6 6 0 -1.184346 1.024781 0.281159 7 1 0 -1.016036 1.051620 1.339729 8 1 0 -1.457565 1.958980 -0.160300 9 6 0 0.833226 1.325826 -0.280471 10 1 0 0.869819 2.285157 0.191825 11 1 0 0.644254 1.320071 -1.335174 12 6 0 1.285278 0.192270 0.365783 13 1 0 1.562564 0.243161 1.402069 14 6 0 1.200230 -1.032373 -0.262824 15 1 0 1.025083 -1.100949 -1.317431 16 1 0 1.541578 -1.923635 0.228804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762717 4.0955915 2.5578497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0563112136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779934 0.017520 -0.016082 0.625409 Ang= 77.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724673. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600491706 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0013 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 -0.019136364 -0.011754205 0.000754813 2 1 -0.000406075 0.008226353 0.002443890 3 1 0.001434832 0.005194945 -0.000036240 4 6 0.027276264 0.030736142 -0.000398591 5 1 0.000682441 0.000164950 -0.000276433 6 6 -0.022702278 -0.015265665 0.004085776 7 1 0.001416791 0.005009986 0.000748749 8 1 0.000385826 0.012176303 0.000022275 9 6 0.025669602 0.014131627 0.000422032 10 1 -0.003145275 -0.008163980 -0.002950555 11 1 -0.001863000 -0.006075717 -0.000817056 12 6 -0.028400724 -0.036604030 -0.001194354 13 1 -0.000210439 0.000333276 0.000062314 14 6 0.024445095 0.013266814 -0.002902462 15 1 -0.001866953 -0.006332464 -0.000257912 16 1 -0.003579743 -0.005044334 0.000293752 ------------------------------------------------------------------- Cartesian Forces: Max 0.036604030 RMS 0.012277670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009562760 RMS 0.003698705 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06817 0.00851 0.01028 0.01198 0.01540 Eigenvalues --- 0.01689 0.01829 0.02082 0.02195 0.02400 Eigenvalues --- 0.02842 0.03131 0.03530 0.03589 0.04441 Eigenvalues --- 0.05918 0.06243 0.06992 0.07210 0.07459 Eigenvalues --- 0.08627 0.09229 0.10460 0.12721 0.14235 Eigenvalues --- 0.14322 0.14533 0.17494 0.32877 0.34378 Eigenvalues --- 0.37768 0.38183 0.39067 0.39155 0.39707 Eigenvalues --- 0.39831 0.39894 0.39969 0.40405 0.43322 Eigenvalues --- 0.47187 0.53581 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 -0.45325 0.41614 -0.25381 -0.25033 -0.22913 D17 D33 D32 R11 D19 1 -0.21978 -0.17796 -0.17069 0.16767 0.16749 RFO step: Lambda0=8.172403285D-06 Lambda=-2.10531535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.03744579 RMS(Int)= 0.00223735 Iteration 2 RMS(Cart)= 0.00193347 RMS(Int)= 0.00162173 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00162172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00162172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02071 -0.00083 0.00000 0.00123 0.00142 2.02213 R2 2.02619 -0.00014 0.00000 0.00022 0.00022 2.02641 R3 2.61104 -0.00290 0.00000 0.00133 0.00086 2.61190 R4 4.02530 0.00592 0.00000 -0.07232 -0.07255 3.95274 R5 4.59912 0.00829 0.00000 0.08440 0.08452 4.68363 R6 2.02935 -0.00061 0.00000 0.00130 0.00130 2.03066 R7 2.61621 -0.00348 0.00000 -0.00713 -0.00772 2.60848 R8 2.02617 -0.00025 0.00000 0.00002 0.00002 2.02619 R9 2.01968 -0.00055 0.00000 -0.00051 -0.00040 2.01927 R10 3.99830 0.00397 0.00000 -0.06497 -0.06494 3.93336 R11 4.49701 0.00496 0.00000 0.06205 0.06262 4.55963 R12 4.49067 0.00722 0.00000 0.16550 0.16458 4.65525 R13 2.02185 0.00005 0.00000 0.00541 0.00609 2.02793 R14 2.02487 -0.00025 0.00000 0.00098 0.00098 2.02585 R15 2.60956 -0.00068 0.00000 0.00468 0.00514 2.61470 R16 2.02947 -0.00033 0.00000 -0.00030 -0.00030 2.02917 R17 2.60627 -0.00035 0.00000 0.01224 0.01283 2.61910 R18 2.02437 -0.00018 0.00000 0.00092 0.00092 2.02528 R19 2.02876 0.00011 0.00000 0.00079 0.00079 2.02955 A1 2.00619 0.00019 0.00000 0.00249 -0.00203 2.00416 A2 2.14583 0.00014 0.00000 -0.02135 -0.02589 2.11994 A3 2.09927 -0.00168 0.00000 -0.01970 -0.02264 2.07663 A4 1.66135 -0.00234 0.00000 0.00872 0.00929 1.67065 A5 1.66193 0.00516 0.00000 0.04909 0.04813 1.71006 A6 2.10067 -0.00159 0.00000 -0.01572 -0.01459 2.08608 A7 2.06253 0.00214 0.00000 0.02036 0.01652 2.07905 A8 2.10158 -0.00186 0.00000 -0.01563 -0.01463 2.08695 A9 2.09977 -0.00155 0.00000 -0.01631 -0.01865 2.08112 A10 2.15011 0.00103 0.00000 -0.01478 -0.01861 2.13150 A11 1.64945 0.00539 0.00000 0.05218 0.05169 1.70114 A12 2.01092 -0.00046 0.00000 0.00341 0.00083 2.01175 A13 1.67983 -0.00222 0.00000 0.00161 0.00180 1.68163 A14 1.37800 0.00028 0.00000 -0.05491 -0.05546 1.32254 A15 1.61382 0.00188 0.00000 0.05489 0.05400 1.66783 A16 1.66327 -0.00060 0.00000 0.01094 0.01137 1.67464 A17 1.64199 0.00444 0.00000 0.06608 0.06666 1.70865 A18 1.45188 0.00024 0.00000 0.01128 0.01262 1.46450 A19 2.10586 0.00375 0.00000 0.05957 0.05897 2.16482 A20 2.03237 -0.00098 0.00000 -0.01307 -0.01535 2.01702 A21 2.11559 0.00144 0.00000 0.00833 0.00364 2.11923 A22 2.11060 -0.00183 0.00000 -0.02668 -0.02978 2.08082 A23 2.09116 0.00009 0.00000 0.00215 0.00154 2.09270 A24 2.08910 -0.00109 0.00000 -0.01649 -0.01971 2.06938 A25 2.09185 0.00014 0.00000 0.00052 -0.00011 2.09175 A26 1.63913 0.00385 0.00000 0.07086 0.07161 1.71074 A27 1.64791 -0.00049 0.00000 0.01417 0.01447 1.66237 A28 1.64950 0.00350 0.00000 0.05644 0.05574 1.70524 A29 2.09267 0.00275 0.00000 0.06060 0.05964 2.15231 A30 1.42985 0.00026 0.00000 0.01518 0.01695 1.44680 A31 1.39556 0.00345 0.00000 0.06004 0.05930 1.45486 A32 2.11254 -0.00186 0.00000 -0.02656 -0.03008 2.08245 A33 2.10463 0.00110 0.00000 0.00204 -0.00286 2.10176 A34 2.03718 -0.00102 0.00000 -0.01198 -0.01513 2.02205 D1 -0.18305 -0.00386 0.00000 -0.09541 -0.09448 -0.27753 D2 -3.12050 0.00354 0.00000 -0.03349 -0.03224 3.13044 D3 -3.04225 0.00197 0.00000 0.07127 0.07017 -2.97209 D4 0.30349 0.00937 0.00000 0.13319 0.13240 0.43589 D5 1.51095 0.00190 0.00000 0.03496 0.03543 1.54638 D6 -1.42650 0.00930 0.00000 0.09688 0.09766 -1.32883 D7 -1.07628 -0.00075 0.00000 -0.00926 -0.01005 -1.08633 D8 3.08496 0.00067 0.00000 0.00638 0.00653 3.09149 D9 1.03787 0.00132 0.00000 0.00947 0.01120 1.04907 D10 1.03751 -0.00201 0.00000 -0.01997 -0.02277 1.01474 D11 -1.08443 -0.00058 0.00000 -0.00433 -0.00620 -1.09063 D12 -3.13153 0.00007 0.00000 -0.00124 -0.00152 -3.13305 D13 -0.30216 -0.00956 0.00000 -0.12622 -0.12536 -0.42752 D14 3.07610 -0.00438 0.00000 0.01755 0.01687 3.09298 D15 1.44201 -0.00917 0.00000 -0.09562 -0.09613 1.34588 D16 3.04369 -0.00219 0.00000 -0.06425 -0.06310 2.98058 D17 0.13877 0.00300 0.00000 0.07951 0.07913 0.21790 D18 -1.49533 -0.00180 0.00000 -0.03366 -0.03387 -1.52919 D19 -2.04897 -0.00588 0.00000 -0.09518 -0.09399 -2.14296 D20 1.31829 -0.00079 0.00000 0.04421 0.04531 1.36359 D21 3.08829 -0.00051 0.00000 -0.00501 -0.00424 3.08405 D22 1.04885 0.00031 0.00000 0.00024 0.00201 1.05086 D23 -1.07360 0.00157 0.00000 0.01566 0.01848 -1.05512 D24 -1.07975 -0.00149 0.00000 -0.01220 -0.01309 -1.09284 D25 -3.11919 -0.00068 0.00000 -0.00695 -0.00684 -3.12603 D26 1.04155 0.00058 0.00000 0.00847 0.00963 1.05118 D27 -2.17015 -0.00274 0.00000 -0.02256 -0.02369 -2.19383 D28 -1.52623 -0.00079 0.00000 -0.01264 -0.01320 -1.53943 D29 1.45583 -0.00698 0.00000 -0.11144 -0.11188 1.34395 D30 -1.48184 -0.00080 0.00000 -0.02237 -0.02319 -1.50503 D31 1.50022 -0.00699 0.00000 -0.12117 -0.12187 1.37835 D32 0.13834 0.00434 0.00000 0.09366 0.09374 0.23208 D33 3.12040 -0.00186 0.00000 -0.00514 -0.00493 3.11546 D34 3.03493 -0.00253 0.00000 -0.06194 -0.06080 2.97413 D35 -0.26620 -0.00872 0.00000 -0.16073 -0.15947 -0.42567 D36 -1.43157 0.00730 0.00000 0.10823 0.10864 -1.32293 D37 -1.45747 0.00779 0.00000 0.11967 0.11991 -1.33756 D38 0.27091 0.00882 0.00000 0.16462 0.16304 0.43395 D39 -3.13475 0.00070 0.00000 -0.00105 -0.00102 -3.13577 D40 1.55042 0.00110 0.00000 0.00955 0.01017 1.56060 D41 1.52452 0.00159 0.00000 0.02098 0.02145 1.54596 D42 -3.03028 0.00262 0.00000 0.06593 0.06458 -2.96571 D43 -0.15276 -0.00550 0.00000 -0.09974 -0.09948 -0.25225 Item Value Threshold Converged? Maximum Force 0.009563 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 0.158184 0.001800 NO RMS Displacement 0.037135 0.001200 NO Predicted change in Energy=-1.348745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.825545 0.691331 -2.123089 2 1 0 6.581954 0.869631 -1.096488 3 1 0 7.845395 0.412448 -2.302025 4 6 0 6.099563 1.268927 -3.147636 5 1 0 5.134877 1.693816 -2.938899 6 6 0 6.464352 1.016355 -4.454731 7 1 0 7.475944 0.734316 -4.671000 8 1 0 5.911255 1.401986 -5.283694 9 6 0 5.656693 -0.896784 -4.596156 10 1 0 5.901651 -1.036768 -5.631541 11 1 0 4.644753 -0.605314 -4.395462 12 6 0 6.400063 -1.491687 -3.592188 13 1 0 7.355156 -1.926679 -3.819358 14 6 0 6.050212 -1.245504 -2.273893 15 1 0 5.041944 -0.965783 -2.042024 16 1 0 6.610044 -1.687591 -1.471016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070064 0.000000 3 H 1.072328 1.805164 0.000000 4 C 1.382159 2.144608 2.120506 0.000000 5 H 2.128117 2.483504 3.065032 1.074579 0.000000 6 C 2.381734 3.363503 2.627952 1.380349 2.127017 7 H 2.629965 3.687094 2.419119 2.121526 3.066171 8 H 3.366063 4.273866 3.689232 2.148466 2.487164 9 C 3.162971 4.027903 3.430386 2.642848 3.119295 10 H 4.018600 4.966274 4.118744 3.394876 3.910799 11 H 3.405997 4.100175 3.957578 2.680731 2.765465 12 C 2.665493 3.440555 2.716475 2.812279 3.489256 13 H 3.164141 3.978845 2.830927 3.498517 4.337375 14 C 2.091701 2.478473 2.443824 2.662372 3.149552 15 H 2.435946 2.575735 3.134719 2.708295 2.808289 16 H 2.476067 2.584655 2.574263 3.436952 3.970480 6 7 8 9 10 6 C 0.000000 7 H 1.072211 0.000000 8 H 1.068553 1.808156 0.000000 9 C 2.081445 2.444537 2.412851 0.000000 10 H 2.432453 2.556907 2.463455 1.073137 0.000000 11 H 2.438086 3.144228 2.534213 1.072033 1.814893 12 C 2.652996 2.697488 3.387250 1.383640 2.148099 13 H 3.139853 2.796565 3.912689 2.132809 2.487695 14 C 3.169160 3.420310 4.010912 2.381044 3.367409 15 H 3.431220 3.965629 4.107366 2.627978 3.691717 16 H 4.029281 4.105522 4.956844 3.361659 4.270288 11 12 13 14 15 11 H 0.000000 12 C 2.124150 0.000000 13 H 3.069883 1.073791 0.000000 14 C 2.624159 1.385966 2.134324 0.000000 15 H 2.413787 2.126986 3.071350 1.071734 0.000000 16 H 3.685929 2.140523 2.475291 1.073994 1.818240 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 -0.999936 -1.203495 0.258932 2 1 0 -1.256509 -2.145718 -0.178586 3 1 0 -0.837318 -1.228420 1.318565 4 6 0 -1.363246 -0.009483 -0.334958 5 1 0 -1.680152 -0.003641 -1.361728 6 6 0 -1.018447 1.178088 0.278353 7 1 0 -0.847566 1.190609 1.336785 8 1 0 -1.236312 2.128058 -0.159708 9 6 0 0.986925 1.198075 -0.278872 10 1 0 1.206521 2.153643 0.157350 11 1 0 0.808499 1.202072 -1.335944 12 6 0 1.367297 0.019160 0.337519 13 1 0 1.697417 0.031585 1.359230 14 6 0 1.025638 -1.182598 -0.262439 15 1 0 0.854905 -1.211217 -1.320099 16 1 0 1.301127 -2.115449 0.192927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6162831 4.0256852 2.5180219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4403879389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997625 0.000695 -0.010311 0.068094 Ang= 7.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613337430 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0014 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 -0.008760959 -0.008633432 -0.000258323 2 1 -0.001201089 0.003083057 0.002566576 3 1 0.001405216 0.002200206 0.001017893 4 6 0.011772830 0.017350490 0.000749686 5 1 0.000222020 0.000347156 -0.000044850 6 6 -0.011420909 -0.011160490 0.001209350 7 1 0.000925549 0.002671720 -0.000987500 8 1 -0.000497662 0.008107896 -0.001251869 9 6 0.015373204 0.006413813 -0.001494144 10 1 -0.001540044 -0.005219438 -0.000547255 11 1 -0.001340899 -0.002602669 -0.001676477 12 6 -0.017536248 -0.013673535 0.001276012 13 1 0.000020652 -0.000070771 -0.000015433 14 6 0.015377626 0.006994528 -0.002149323 15 1 -0.001082859 -0.003457575 0.001235874 16 1 -0.001716428 -0.002350954 0.000369785 ------------------------------------------------------------------- Cartesian Forces: Max 0.017536248 RMS 0.006583590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827359 RMS 0.001853295 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06755 0.00832 0.01042 0.01509 0.01602 Eigenvalues --- 0.01657 0.01712 0.01981 0.02362 0.02657 Eigenvalues --- 0.02794 0.03150 0.03489 0.03598 0.04407 Eigenvalues --- 0.05834 0.06147 0.06889 0.07113 0.07414 Eigenvalues --- 0.08384 0.09077 0.10250 0.12445 0.13875 Eigenvalues --- 0.14006 0.14233 0.17125 0.32663 0.34329 Eigenvalues --- 0.37566 0.38030 0.39064 0.39133 0.39703 Eigenvalues --- 0.39823 0.39890 0.39963 0.40405 0.43226 Eigenvalues --- 0.47172 0.53644 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.45616 -0.42173 0.24950 0.24694 0.22789 D17 D33 D32 R11 D19 1 0.21803 0.17675 0.16923 -0.16777 -0.16768 RFO step: Lambda0=3.772858426D-06 Lambda=-8.49621096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.03329978 RMS(Int)= 0.00171480 Iteration 2 RMS(Cart)= 0.00153398 RMS(Int)= 0.00112733 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00112733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02213 0.00154 0.00000 0.01087 0.01109 2.03322 R2 2.02641 0.00059 0.00000 0.00209 0.00209 2.02849 R3 2.61190 0.00234 0.00000 0.02078 0.02111 2.63301 R4 3.95274 0.00108 0.00000 -0.09231 -0.09239 3.86035 R5 4.68363 0.00294 0.00000 0.00144 0.00159 4.68522 R6 2.03066 -0.00007 0.00000 0.00026 0.00026 2.03092 R7 2.60848 0.00233 0.00000 0.01509 0.01536 2.62385 R8 2.02619 0.00037 0.00000 0.00132 0.00132 2.02750 R9 2.01927 0.00140 0.00000 0.00880 0.00920 2.02847 R10 3.93336 0.00074 0.00000 -0.06551 -0.06613 3.86724 R11 4.55963 0.00268 0.00000 0.06901 0.06912 4.62875 R12 4.65525 0.00411 0.00000 0.19937 0.19929 4.85455 R13 2.02793 -0.00066 0.00000 0.00027 0.00058 2.02851 R14 2.02585 0.00024 0.00000 0.00228 0.00228 2.02813 R15 2.61470 0.00018 0.00000 -0.00543 -0.00575 2.60895 R16 2.02917 0.00005 0.00000 0.00335 0.00335 2.03252 R17 2.61910 -0.00034 0.00000 -0.00204 -0.00233 2.61677 R18 2.02528 0.00038 0.00000 0.00311 0.00311 2.02840 R19 2.02955 0.00035 0.00000 0.00215 0.00215 2.03170 A1 2.00416 -0.00009 0.00000 -0.01179 -0.01427 1.98989 A2 2.11994 -0.00008 0.00000 -0.02314 -0.02556 2.09438 A3 2.07663 -0.00084 0.00000 -0.01221 -0.01399 2.06264 A4 1.67065 -0.00128 0.00000 -0.00616 -0.00571 1.66493 A5 1.71006 0.00280 0.00000 0.06702 0.06656 1.77663 A6 2.08608 0.00008 0.00000 -0.00350 -0.00376 2.08232 A7 2.07905 -0.00093 0.00000 -0.01160 -0.01398 2.06507 A8 2.08695 -0.00003 0.00000 -0.00318 -0.00344 2.08351 A9 2.08112 -0.00086 0.00000 -0.01066 -0.01259 2.06854 A10 2.13150 0.00044 0.00000 -0.02324 -0.02792 2.10358 A11 1.70114 0.00269 0.00000 0.06368 0.06342 1.76456 A12 2.01175 -0.00048 0.00000 -0.01126 -0.01361 1.99814 A13 1.68163 -0.00110 0.00000 -0.01306 -0.01279 1.66884 A14 1.32254 -0.00070 0.00000 -0.07059 -0.07058 1.25196 A15 1.66783 0.00132 0.00000 0.05840 0.05896 1.72679 A16 1.67464 -0.00002 0.00000 0.00737 0.00686 1.68150 A17 1.70865 0.00169 0.00000 0.02762 0.02736 1.73601 A18 1.46450 -0.00002 0.00000 -0.00342 -0.00209 1.46241 A19 2.16482 0.00173 0.00000 0.02062 0.01898 2.18380 A20 2.01702 -0.00092 0.00000 -0.01537 -0.01653 2.00048 A21 2.11923 0.00053 0.00000 -0.01814 -0.02019 2.09904 A22 2.08082 -0.00079 0.00000 -0.00264 -0.00400 2.07683 A23 2.09270 -0.00133 0.00000 -0.01939 -0.01849 2.07421 A24 2.06938 0.00197 0.00000 0.02783 0.02518 2.09457 A25 2.09175 -0.00124 0.00000 -0.01878 -0.01798 2.07377 A26 1.71074 0.00151 0.00000 0.03073 0.03012 1.74086 A27 1.66237 0.00018 0.00000 0.02092 0.02067 1.68304 A28 1.70524 0.00169 0.00000 0.04781 0.04839 1.75363 A29 2.15231 0.00154 0.00000 0.03037 0.02907 2.18137 A30 1.44680 0.00007 0.00000 0.01020 0.01127 1.45807 A31 1.45486 0.00136 0.00000 0.05049 0.05035 1.50521 A32 2.08245 -0.00089 0.00000 -0.00881 -0.01047 2.07199 A33 2.10176 0.00056 0.00000 -0.01066 -0.01225 2.08951 A34 2.02205 -0.00109 0.00000 -0.02187 -0.02377 1.99828 D1 -0.27753 -0.00164 0.00000 -0.06465 -0.06377 -0.34130 D2 3.13044 0.00208 0.00000 0.01249 0.01347 -3.13927 D3 -2.97209 0.00097 0.00000 0.05907 0.05830 -2.91378 D4 0.43589 0.00469 0.00000 0.13621 0.13554 0.57143 D5 1.54638 0.00101 0.00000 0.02967 0.02960 1.57598 D6 -1.32883 0.00473 0.00000 0.10681 0.10683 -1.22200 D7 -1.08633 -0.00105 0.00000 -0.02894 -0.02950 -1.11583 D8 3.09149 -0.00046 0.00000 -0.03029 -0.03005 3.06144 D9 1.04907 0.00034 0.00000 -0.02029 -0.01974 1.02933 D10 1.01474 -0.00163 0.00000 -0.02957 -0.03121 0.98353 D11 -1.09063 -0.00104 0.00000 -0.03092 -0.03176 -1.12238 D12 -3.13305 -0.00025 0.00000 -0.02093 -0.02144 3.12869 D13 -0.42752 -0.00483 0.00000 -0.13187 -0.13126 -0.55878 D14 3.09298 -0.00192 0.00000 0.01031 0.00949 3.10246 D15 1.34588 -0.00472 0.00000 -0.11173 -0.11190 1.23399 D16 2.98058 -0.00113 0.00000 -0.05464 -0.05392 2.92667 D17 0.21790 0.00178 0.00000 0.08754 0.08683 0.30473 D18 -1.52919 -0.00102 0.00000 -0.03450 -0.03456 -1.56375 D19 -2.14296 -0.00316 0.00000 -0.11509 -0.11332 -2.25628 D20 1.36359 -0.00028 0.00000 0.02159 0.02174 1.38533 D21 3.08405 0.00035 0.00000 0.03271 0.03414 3.11819 D22 1.05086 0.00107 0.00000 0.03754 0.03894 1.08981 D23 -1.05512 0.00155 0.00000 0.03300 0.03550 -1.01962 D24 -1.09284 -0.00021 0.00000 0.03207 0.03173 -1.06111 D25 -3.12603 0.00051 0.00000 0.03691 0.03653 -3.08950 D26 1.05118 0.00098 0.00000 0.03237 0.03309 1.08426 D27 -2.19383 -0.00117 0.00000 0.00604 0.00381 -2.19002 D28 -1.53943 -0.00043 0.00000 -0.01834 -0.01864 -1.55808 D29 1.34395 -0.00320 0.00000 -0.06564 -0.06628 1.27767 D30 -1.50503 -0.00063 0.00000 -0.03469 -0.03440 -1.53943 D31 1.37835 -0.00340 0.00000 -0.08200 -0.08203 1.29632 D32 0.23208 0.00240 0.00000 0.06501 0.06408 0.29616 D33 3.11546 -0.00037 0.00000 0.01771 0.01645 3.13191 D34 2.97413 -0.00122 0.00000 -0.04284 -0.04209 2.93204 D35 -0.42567 -0.00399 0.00000 -0.09015 -0.08972 -0.51539 D36 -1.32293 0.00338 0.00000 0.06046 0.06113 -1.26180 D37 -1.33756 0.00378 0.00000 0.07247 0.07252 -1.26505 D38 0.43395 0.00426 0.00000 0.10120 0.10062 0.53457 D39 -3.13577 0.00024 0.00000 -0.01326 -0.01249 3.13492 D40 1.56060 0.00059 0.00000 0.01309 0.01343 1.57403 D41 1.54596 0.00099 0.00000 0.02510 0.02481 1.57078 D42 -2.96571 0.00148 0.00000 0.05382 0.05292 -2.91279 D43 -0.25225 -0.00255 0.00000 -0.06064 -0.06019 -0.31244 Item Value Threshold Converged? Maximum Force 0.004827 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.163962 0.001800 NO RMS Displacement 0.032763 0.001200 NO Predicted change in Energy=-5.264621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.799873 0.668961 -2.120039 2 1 0 6.569509 0.890891 -1.092758 3 1 0 7.825131 0.399922 -2.289509 4 6 0 6.111650 1.316566 -3.143914 5 1 0 5.166006 1.780581 -2.930694 6 6 0 6.435091 1.001552 -4.456935 7 1 0 7.447463 0.727946 -4.683601 8 1 0 5.902790 1.452406 -5.272789 9 6 0 5.677305 -0.893604 -4.605631 10 1 0 5.922512 -1.091220 -5.631838 11 1 0 4.652345 -0.625222 -4.434546 12 6 0 6.387967 -1.502586 -3.590672 13 1 0 7.341409 -1.945362 -3.818134 14 6 0 6.074651 -1.234990 -2.268660 15 1 0 5.058659 -0.996598 -2.017510 16 1 0 6.627039 -1.716542 -1.481971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075931 0.000000 3 H 1.073432 1.802734 0.000000 4 C 1.393328 2.144312 2.122796 0.000000 5 H 2.135973 2.477777 3.064030 1.074716 0.000000 6 C 2.388465 3.368680 2.644222 1.388479 2.132340 7 H 2.644749 3.700203 2.445794 2.121675 3.063619 8 H 3.370219 4.269950 3.701767 2.143405 2.477087 9 C 3.143237 4.039892 3.413326 2.685168 3.196577 10 H 4.025013 4.995059 4.124879 3.467416 4.014438 11 H 3.412291 4.140249 3.964679 2.750608 2.883280 12 C 2.654815 3.464284 2.716248 2.867676 3.564820 13 H 3.164092 4.008471 2.840958 3.550642 4.404836 14 C 2.042808 2.479314 2.395319 2.697754 3.218321 15 H 2.411727 2.588522 3.110887 2.779983 2.925432 16 H 2.475405 2.636950 2.562609 3.496774 4.057497 6 7 8 9 10 6 C 0.000000 7 H 1.072909 0.000000 8 H 1.073420 1.804993 0.000000 9 C 2.046453 2.401867 2.449430 0.000000 10 H 2.454145 2.556167 2.568917 1.073443 0.000000 11 H 2.413520 3.115409 2.565697 1.073238 1.806650 12 C 2.650159 2.700425 3.434660 1.380595 2.133595 13 H 3.148616 2.811913 3.966166 2.120281 2.456084 14 C 3.149696 3.401421 4.034405 2.394966 3.369685 15 H 3.440635 3.973472 4.160171 2.663025 3.717333 16 H 4.034265 4.110846 4.993704 3.366968 4.255442 11 12 13 14 15 11 H 0.000000 12 C 2.119970 0.000000 13 H 3.058398 1.075566 0.000000 14 C 2.661923 1.384735 2.123718 0.000000 15 H 2.478926 2.120831 3.058325 1.073381 0.000000 16 H 3.715925 2.132968 2.453639 1.075131 1.806914 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 -0.955439 -1.216372 0.254285 2 1 0 -1.253883 -2.159064 -0.169850 3 1 0 -0.784647 -1.248474 1.313556 4 6 0 -1.416382 -0.025012 -0.302091 5 1 0 -1.793131 -0.025564 -1.308606 6 6 0 -1.007103 1.171473 0.271310 7 1 0 -0.824577 1.196950 1.328272 8 1 0 -1.311715 2.110450 -0.150314 9 6 0 0.964968 1.215347 -0.273650 10 1 0 1.237634 2.157462 0.162643 11 1 0 0.794630 1.245740 -1.332848 12 6 0 1.386166 0.033661 0.302763 13 1 0 1.742505 0.049419 1.317462 14 6 0 1.021749 -1.178894 -0.257954 15 1 0 0.871955 -1.231944 -1.319506 16 1 0 1.357474 -2.096196 0.191215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6258368 4.0143577 2.4924328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0962045160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000083 -0.007950 -0.005444 Ang= 1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618086565 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004259108 -0.000317065 0.001164658 2 1 -0.000719930 -0.000034377 -0.000396607 3 1 0.000874137 0.001475163 0.001094604 4 6 0.007242629 -0.003062552 -0.001153479 5 1 0.000352142 0.000541797 0.000009017 6 6 -0.005290822 0.000505465 0.001664298 7 1 0.000466973 0.001561494 -0.001115114 8 1 -0.000228040 0.002574708 -0.000302236 9 6 0.003187470 0.004422553 -0.001549606 10 1 0.000187874 -0.001487946 -0.000982776 11 1 -0.000605120 -0.001155446 -0.000861558 12 6 -0.004414052 -0.009911345 -0.000882737 13 1 -0.000315597 -0.000293019 0.000015439 14 6 0.003744693 0.006368781 0.002441662 15 1 -0.000447753 -0.001368420 0.000737548 16 1 0.000224502 0.000180209 0.000116887 ------------------------------------------------------------------- Cartesian Forces: Max 0.009911345 RMS 0.002698022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004177450 RMS 0.001083377 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06687 0.00573 0.01055 0.01255 0.01543 Eigenvalues --- 0.01690 0.01912 0.02224 0.02380 0.02549 Eigenvalues --- 0.02934 0.03115 0.03502 0.03681 0.04474 Eigenvalues --- 0.05722 0.06077 0.06764 0.07015 0.07369 Eigenvalues --- 0.08117 0.08928 0.10050 0.12309 0.13621 Eigenvalues --- 0.13797 0.13852 0.16919 0.32462 0.34245 Eigenvalues --- 0.37347 0.37816 0.39060 0.39113 0.39699 Eigenvalues --- 0.39816 0.39886 0.39955 0.40404 0.43197 Eigenvalues --- 0.47144 0.53657 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.46374 -0.42455 0.24683 0.24365 0.22410 D17 R11 D33 D32 D19 1 0.21177 -0.17171 0.17161 0.16247 -0.16104 RFO step: Lambda0=7.391776123D-06 Lambda=-4.03870941D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.04207487 RMS(Int)= 0.00184888 Iteration 2 RMS(Cart)= 0.00178514 RMS(Int)= 0.00074469 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00074469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00055 0.00000 -0.00347 -0.00285 2.03036 R2 2.02849 0.00029 0.00000 0.00219 0.00219 2.03068 R3 2.63301 -0.00137 0.00000 -0.01763 -0.01727 2.61574 R4 3.86035 -0.00033 0.00000 -0.06118 -0.06007 3.80027 R5 4.68522 0.00019 0.00000 -0.04909 -0.05007 4.63516 R6 2.03092 -0.00007 0.00000 0.00419 0.00419 2.03510 R7 2.62385 -0.00126 0.00000 -0.01596 -0.01558 2.60826 R8 2.02750 0.00028 0.00000 0.00209 0.00209 2.02960 R9 2.02847 0.00028 0.00000 -0.00131 -0.00057 2.02790 R10 3.86724 0.00056 0.00000 -0.04531 -0.04494 3.82229 R11 4.62875 0.00103 0.00000 0.05985 0.05940 4.68815 R12 4.85455 0.00140 0.00000 0.18639 0.18596 5.04051 R13 2.02851 0.00092 0.00000 0.00788 0.00811 2.03662 R14 2.02813 0.00015 0.00000 0.00062 0.00062 2.02875 R15 2.60895 0.00355 0.00000 0.02621 0.02584 2.63479 R16 2.03252 -0.00016 0.00000 -0.00175 -0.00175 2.03077 R17 2.61677 0.00417 0.00000 0.02603 0.02567 2.64244 R18 2.02840 0.00029 0.00000 0.00127 0.00127 2.02967 R19 2.03170 0.00012 0.00000 0.00146 0.00146 2.03316 A1 1.98989 0.00003 0.00000 0.00378 0.00338 1.99327 A2 2.09438 -0.00011 0.00000 -0.02473 -0.02459 2.06979 A3 2.06264 -0.00033 0.00000 0.01467 0.01461 2.07725 A4 1.66493 0.00114 0.00000 0.04633 0.04622 1.71115 A5 1.77663 -0.00078 0.00000 -0.03483 -0.03400 1.74263 A6 2.08232 -0.00201 0.00000 -0.03061 -0.03039 2.05193 A7 2.06507 0.00418 0.00000 0.07386 0.07294 2.13802 A8 2.08351 -0.00214 0.00000 -0.03374 -0.03345 2.05005 A9 2.06854 -0.00036 0.00000 0.01258 0.01208 2.08061 A10 2.10358 0.00064 0.00000 -0.03306 -0.03350 2.07009 A11 1.76456 -0.00037 0.00000 -0.02537 -0.02473 1.73984 A12 1.99814 -0.00052 0.00000 -0.00758 -0.00866 1.98948 A13 1.66884 0.00062 0.00000 0.02433 0.02409 1.69293 A14 1.25196 -0.00007 0.00000 -0.06828 -0.06829 1.18368 A15 1.72679 0.00008 0.00000 0.04078 0.04076 1.76755 A16 1.68150 0.00000 0.00000 -0.00989 -0.00974 1.67176 A17 1.73601 0.00078 0.00000 0.06165 0.06217 1.79818 A18 1.46241 -0.00005 0.00000 -0.03205 -0.03111 1.43130 A19 2.18380 0.00074 0.00000 0.05207 0.05058 2.23439 A20 2.00048 -0.00025 0.00000 -0.01495 -0.01605 1.98443 A21 2.09904 0.00058 0.00000 -0.01986 -0.02275 2.07629 A22 2.07683 -0.00077 0.00000 -0.01110 -0.01220 2.06463 A23 2.07421 0.00091 0.00000 0.00149 0.00150 2.07571 A24 2.09457 -0.00209 0.00000 -0.02234 -0.02516 2.06941 A25 2.07377 0.00076 0.00000 0.00027 0.00021 2.07398 A26 1.74086 0.00128 0.00000 0.06387 0.06411 1.80497 A27 1.68304 0.00014 0.00000 0.00346 0.00385 1.68689 A28 1.75363 -0.00046 0.00000 0.00890 0.00856 1.76219 A29 2.18137 0.00109 0.00000 0.06775 0.06742 2.24879 A30 1.45807 -0.00013 0.00000 -0.02346 -0.02315 1.43493 A31 1.50521 -0.00009 0.00000 0.02540 0.02513 1.53035 A32 2.07199 -0.00062 0.00000 -0.00887 -0.01029 2.06170 A33 2.08951 0.00034 0.00000 -0.01667 -0.01793 2.07158 A34 1.99828 -0.00025 0.00000 -0.01505 -0.01582 1.98246 D1 -0.34130 0.00012 0.00000 0.03578 0.03526 -0.30604 D2 -3.13927 0.00044 0.00000 0.01218 0.01131 -3.12796 D3 -2.91378 0.00090 0.00000 0.04628 0.04644 -2.86734 D4 0.57143 0.00122 0.00000 0.02268 0.02249 0.59392 D5 1.57598 0.00013 0.00000 0.00733 0.00747 1.58344 D6 -1.22200 0.00045 0.00000 -0.01627 -0.01649 -1.23848 D7 -1.11583 -0.00088 0.00000 -0.04410 -0.04410 -1.15993 D8 3.06144 -0.00057 0.00000 -0.05065 -0.05087 3.01058 D9 1.02933 -0.00025 0.00000 -0.03784 -0.03730 0.99203 D10 0.98353 -0.00107 0.00000 -0.02303 -0.02377 0.95976 D11 -1.12238 -0.00076 0.00000 -0.02958 -0.03054 -1.15292 D12 3.12869 -0.00044 0.00000 -0.01677 -0.01698 3.11171 D13 -0.55878 -0.00087 0.00000 -0.01176 -0.01160 -0.57039 D14 3.10246 -0.00020 0.00000 0.04995 0.05051 -3.13021 D15 1.23399 -0.00047 0.00000 0.00584 0.00572 1.23971 D16 2.92667 -0.00057 0.00000 -0.03603 -0.03612 2.89055 D17 0.30473 0.00010 0.00000 0.02569 0.02600 0.33072 D18 -1.56375 -0.00017 0.00000 -0.01843 -0.01879 -1.58254 D19 -2.25628 0.00002 0.00000 -0.00834 -0.00780 -2.26408 D20 1.38533 0.00063 0.00000 0.04497 0.04486 1.43019 D21 3.11819 0.00059 0.00000 0.04199 0.04159 -3.12340 D22 1.08981 0.00084 0.00000 0.05148 0.05232 1.14212 D23 -1.01962 0.00146 0.00000 0.05148 0.05290 -0.96672 D24 -1.06111 0.00030 0.00000 0.05625 0.05505 -1.00606 D25 -3.08950 0.00055 0.00000 0.06575 0.06577 -3.02372 D26 1.08426 0.00117 0.00000 0.06574 0.06636 1.15062 D27 -2.19002 -0.00008 0.00000 0.04453 0.04474 -2.14529 D28 -1.55808 -0.00020 0.00000 -0.02700 -0.02643 -1.58450 D29 1.27767 -0.00160 0.00000 -0.10221 -0.10158 1.17609 D30 -1.53943 -0.00063 0.00000 -0.06607 -0.06728 -1.60671 D31 1.29632 -0.00203 0.00000 -0.14129 -0.14243 1.15389 D32 0.29616 0.00061 0.00000 0.05589 0.05561 0.35177 D33 3.13191 -0.00079 0.00000 -0.01932 -0.01955 3.11237 D34 2.93204 -0.00044 0.00000 -0.04938 -0.04864 2.88341 D35 -0.51539 -0.00185 0.00000 -0.12459 -0.12379 -0.63918 D36 -1.26180 0.00108 0.00000 0.08572 0.08476 -1.17704 D37 -1.26505 0.00175 0.00000 0.11720 0.11821 -1.14684 D38 0.53457 0.00183 0.00000 0.12554 0.12485 0.65942 D39 3.13492 0.00067 0.00000 0.03915 0.03911 -3.10916 D40 1.57403 -0.00030 0.00000 0.01074 0.00991 1.58394 D41 1.57078 0.00038 0.00000 0.04222 0.04336 1.61414 D42 -2.91279 0.00045 0.00000 0.05056 0.05000 -2.86279 D43 -0.31244 -0.00070 0.00000 -0.03583 -0.03574 -0.34818 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.165552 0.001800 NO RMS Displacement 0.041519 0.001200 NO Predicted change in Energy=-2.408727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.810895 0.664290 -2.105828 2 1 0 6.524639 0.907020 -1.099091 3 1 0 7.853738 0.433451 -2.223871 4 6 0 6.134696 1.269614 -3.150969 5 1 0 5.182554 1.722900 -2.932477 6 6 0 6.425010 1.005120 -4.474148 7 1 0 7.436460 0.775615 -4.753092 8 1 0 5.868363 1.518103 -5.234792 9 6 0 5.698093 -0.877353 -4.612307 10 1 0 5.929830 -1.118013 -5.636947 11 1 0 4.670860 -0.608575 -4.453888 12 6 0 6.370233 -1.549483 -3.592279 13 1 0 7.303673 -2.032968 -3.815383 14 6 0 6.088884 -1.205769 -2.266383 15 1 0 5.073204 -0.969500 -2.009167 16 1 0 6.628267 -1.701754 -1.478580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074421 0.000000 3 H 1.074590 1.804412 0.000000 4 C 1.384190 2.119842 2.124567 0.000000 5 H 2.110805 2.414157 3.049594 1.076931 0.000000 6 C 2.423636 3.377952 2.726136 1.380233 2.106099 7 H 2.722449 3.768343 2.586147 2.122598 3.048291 8 H 3.377540 4.231801 3.766142 2.115419 2.411001 9 C 3.146017 4.026146 3.474139 2.633553 3.138299 10 H 4.052367 5.004667 4.213971 3.452944 3.992914 11 H 3.422472 4.121672 4.023618 2.714407 2.830600 12 C 2.702685 3.503460 2.829374 2.863135 3.543220 13 H 3.231193 4.077827 2.986421 3.565811 4.402865 14 C 2.011018 2.452821 2.409058 2.629089 3.137231 15 H 2.387086 2.540911 3.121816 2.728389 2.848416 16 H 2.454579 2.638268 2.572225 3.445218 3.991511 6 7 8 9 10 6 C 0.000000 7 H 1.074017 0.000000 8 H 1.073120 1.800625 0.000000 9 C 2.022671 2.402924 2.480864 0.000000 10 H 2.470829 2.576230 2.667323 1.077732 0.000000 11 H 2.383582 3.107096 2.562534 1.073566 1.801156 12 C 2.703089 2.808987 3.515651 1.394270 2.135600 13 H 3.230480 2.963962 4.084721 2.132703 2.458187 14 C 3.142488 3.453341 4.034793 2.400819 3.375455 15 H 3.435496 4.019891 4.150313 2.678677 3.730502 16 H 4.042513 4.184849 5.005403 3.371217 4.256828 11 12 13 14 15 11 H 0.000000 12 C 2.124981 0.000000 13 H 3.060766 1.074637 0.000000 14 C 2.674436 1.398318 2.135269 0.000000 15 H 2.503758 2.127182 3.060780 1.074053 0.000000 16 H 3.725445 2.134828 2.454898 1.075904 1.798872 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 -0.994703 -1.204232 0.256513 2 1 0 -1.332200 -2.105263 -0.221626 3 1 0 -0.871670 -1.289604 1.320617 4 6 0 -1.376887 0.013313 -0.279679 5 1 0 -1.742496 0.019061 -1.292634 6 6 0 -0.977147 1.219339 0.259535 7 1 0 -0.830838 1.296220 1.320759 8 1 0 -1.319224 2.126466 -0.200564 9 6 0 0.978148 1.191835 -0.257442 10 1 0 1.322199 2.119349 0.170172 11 1 0 0.810695 1.240918 -1.316732 12 6 0 1.429863 -0.010430 0.285237 13 1 0 1.827960 -0.013157 1.283414 14 6 0 0.950725 -1.208823 -0.252885 15 1 0 0.801074 -1.262821 -1.315089 16 1 0 1.274502 -2.137189 0.184008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912988 4.0540050 2.4820963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0117842617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.000124 -0.001231 0.015029 Ang= -1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618312930 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310600 -0.006709243 -0.001533177 2 1 0.000047399 -0.000425510 0.001131719 3 1 -0.000297159 -0.000723175 0.000143616 4 6 -0.003107751 0.013941559 0.002478829 5 1 0.000241439 0.000146409 0.000164021 6 6 0.003986168 -0.002928630 0.000181355 7 1 0.000229426 -0.000211395 0.000000970 8 1 -0.002096587 -0.001389531 -0.002151771 9 6 0.001721859 -0.008248461 -0.001519083 10 1 0.000146574 0.001300300 0.000790454 11 1 -0.000479027 -0.000043804 -0.000614599 12 6 -0.004023704 0.010401821 0.001809432 13 1 -0.000037852 -0.000510560 -0.000116466 14 6 0.003127967 -0.005178550 -0.001999186 15 1 0.000008458 0.000367384 0.000575693 16 1 0.000222191 0.000211387 0.000658193 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941559 RMS 0.003357740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007167920 RMS 0.001739977 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06634 0.00587 0.01049 0.01356 0.01563 Eigenvalues --- 0.01694 0.01926 0.02301 0.02458 0.02669 Eigenvalues --- 0.02998 0.03116 0.03635 0.03764 0.04751 Eigenvalues --- 0.05616 0.05986 0.06718 0.07014 0.07360 Eigenvalues --- 0.08022 0.08911 0.10113 0.12405 0.13121 Eigenvalues --- 0.13595 0.14044 0.18173 0.32417 0.34415 Eigenvalues --- 0.37101 0.37648 0.39059 0.39096 0.39696 Eigenvalues --- 0.39815 0.39881 0.39953 0.40408 0.43340 Eigenvalues --- 0.47151 0.53650 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.47638 -0.42329 0.24083 0.23967 0.21631 D17 R11 D33 D19 R5 1 0.20741 -0.17846 0.16919 -0.15893 0.15816 RFO step: Lambda0=6.033526610D-05 Lambda=-2.28666905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02573053 RMS(Int)= 0.00101750 Iteration 2 RMS(Cart)= 0.00097131 RMS(Int)= 0.00034603 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00034603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 0.00161 0.00000 0.00594 0.00611 2.03647 R2 2.03068 -0.00015 0.00000 -0.00073 -0.00073 2.02995 R3 2.61574 0.00482 0.00000 0.01492 0.01500 2.63074 R4 3.80027 -0.00002 0.00000 -0.00378 -0.00328 3.79699 R5 4.63516 -0.00076 0.00000 -0.03132 -0.03188 4.60328 R6 2.03510 -0.00012 0.00000 -0.00252 -0.00252 2.03258 R7 2.60826 0.00515 0.00000 0.02495 0.02501 2.63327 R8 2.02960 0.00026 0.00000 0.00014 0.00014 2.02973 R9 2.02790 0.00254 0.00000 0.00905 0.00920 2.03710 R10 3.82229 0.00226 0.00000 -0.01999 -0.01934 3.80295 R11 4.68815 0.00013 0.00000 -0.01386 -0.01391 4.67424 R12 5.04051 -0.00045 0.00000 0.02358 0.02313 5.06364 R13 2.03662 -0.00137 0.00000 -0.00300 -0.00295 2.03367 R14 2.02875 0.00036 0.00000 0.00152 0.00152 2.03027 R15 2.63479 -0.00372 0.00000 -0.01159 -0.01167 2.62312 R16 2.03077 0.00022 0.00000 0.00366 0.00366 2.03443 R17 2.64244 -0.00361 0.00000 -0.02075 -0.02081 2.62163 R18 2.02967 0.00021 0.00000 0.00137 0.00137 2.03104 R19 2.03316 0.00050 0.00000 0.00126 0.00126 2.03443 A1 1.99327 -0.00027 0.00000 -0.00608 -0.00605 1.98722 A2 2.06979 0.00041 0.00000 0.00422 0.00405 2.07383 A3 2.07725 -0.00021 0.00000 -0.00143 -0.00163 2.07562 A4 1.71115 -0.00210 0.00000 -0.01917 -0.01940 1.69175 A5 1.74263 0.00308 0.00000 0.04216 0.04308 1.78571 A6 2.05193 0.00285 0.00000 0.01418 0.01400 2.06593 A7 2.13802 -0.00717 0.00000 -0.04419 -0.04483 2.09319 A8 2.05005 0.00364 0.00000 0.01687 0.01666 2.06671 A9 2.08061 -0.00043 0.00000 -0.01092 -0.01139 2.06922 A10 2.07009 0.00036 0.00000 -0.00301 -0.00357 2.06651 A11 1.73984 0.00234 0.00000 0.04321 0.04407 1.78390 A12 1.98948 0.00042 0.00000 -0.00523 -0.00516 1.98431 A13 1.69293 -0.00098 0.00000 -0.00999 -0.00992 1.68301 A14 1.18368 0.00123 0.00000 -0.00652 -0.00625 1.17743 A15 1.76755 0.00057 0.00000 0.01742 0.01721 1.78476 A16 1.67176 0.00064 0.00000 0.01161 0.01169 1.68344 A17 1.79818 -0.00218 0.00000 -0.02255 -0.02205 1.77613 A18 1.43130 0.00027 0.00000 0.00512 0.00510 1.43640 A19 2.23439 -0.00137 0.00000 -0.01902 -0.01843 2.21595 A20 1.98443 -0.00038 0.00000 -0.00211 -0.00220 1.98224 A21 2.07629 0.00012 0.00000 -0.01195 -0.01185 2.06445 A22 2.06463 0.00089 0.00000 0.01157 0.01129 2.07592 A23 2.07571 -0.00300 0.00000 -0.01705 -0.01710 2.05861 A24 2.06941 0.00638 0.00000 0.04638 0.04558 2.11499 A25 2.07398 -0.00302 0.00000 -0.01542 -0.01537 2.05860 A26 1.80497 -0.00177 0.00000 -0.03064 -0.03000 1.77497 A27 1.68689 0.00013 0.00000 0.00221 0.00244 1.68934 A28 1.76219 0.00054 0.00000 -0.00146 -0.00185 1.76034 A29 2.24879 -0.00119 0.00000 -0.02390 -0.02321 2.22558 A30 1.43493 0.00014 0.00000 -0.00085 -0.00092 1.43400 A31 1.53035 -0.00022 0.00000 -0.00636 -0.00660 1.52375 A32 2.06170 0.00059 0.00000 0.01715 0.01671 2.07841 A33 2.07158 0.00051 0.00000 0.00427 0.00405 2.07564 A34 1.98246 -0.00042 0.00000 -0.00280 -0.00289 1.97957 D1 -0.30604 -0.00083 0.00000 -0.00037 -0.00063 -0.30667 D2 -3.12796 0.00082 0.00000 0.04326 0.04251 -3.08546 D3 -2.86734 -0.00063 0.00000 0.00767 0.00800 -2.85934 D4 0.59392 0.00103 0.00000 0.05131 0.05114 0.64506 D5 1.58344 0.00002 0.00000 0.00479 0.00481 1.58825 D6 -1.23848 0.00168 0.00000 0.04842 0.04795 -1.19054 D7 -1.15993 -0.00005 0.00000 -0.00449 -0.00468 -1.16461 D8 3.01058 -0.00023 0.00000 -0.01496 -0.01501 2.99557 D9 0.99203 0.00005 0.00000 -0.01231 -0.01224 0.97979 D10 0.95976 -0.00004 0.00000 -0.00010 -0.00060 0.95916 D11 -1.15292 -0.00022 0.00000 -0.01057 -0.01093 -1.16385 D12 3.11171 0.00006 0.00000 -0.00792 -0.00816 3.10355 D13 -0.57039 -0.00192 0.00000 -0.06447 -0.06419 -0.63458 D14 -3.13021 -0.00270 0.00000 -0.02745 -0.02688 3.12609 D15 1.23971 -0.00177 0.00000 -0.05307 -0.05266 1.18706 D16 2.89055 -0.00013 0.00000 -0.02043 -0.02057 2.86998 D17 0.33072 -0.00091 0.00000 0.01658 0.01674 0.34747 D18 -1.58254 0.00002 0.00000 -0.00904 -0.00903 -1.59157 D19 -2.26408 -0.00103 0.00000 -0.05145 -0.05206 -2.31614 D20 1.43019 -0.00150 0.00000 -0.01440 -0.01445 1.41574 D21 -3.12340 0.00012 0.00000 0.02742 0.02788 -3.09552 D22 1.14212 0.00023 0.00000 0.02286 0.02309 1.16521 D23 -0.96672 -0.00036 0.00000 0.01257 0.01310 -0.95362 D24 -1.00606 -0.00002 0.00000 0.02397 0.02420 -0.98186 D25 -3.02372 0.00008 0.00000 0.01941 0.01941 -3.00431 D26 1.15062 -0.00051 0.00000 0.00912 0.00942 1.16004 D27 -2.14529 -0.00054 0.00000 0.00778 0.00798 -2.13731 D28 -1.58450 -0.00030 0.00000 -0.02347 -0.02345 -1.60795 D29 1.17609 0.00006 0.00000 0.01275 0.01305 1.18913 D30 -1.60671 0.00015 0.00000 -0.02354 -0.02372 -1.63042 D31 1.15389 0.00052 0.00000 0.01268 0.01278 1.16666 D32 0.35177 -0.00103 0.00000 -0.02287 -0.02242 0.32936 D33 3.11237 -0.00066 0.00000 0.01336 0.01408 3.12644 D34 2.88341 -0.00006 0.00000 -0.02785 -0.02791 2.85550 D35 -0.63918 0.00030 0.00000 0.00838 0.00859 -0.63060 D36 -1.17704 0.00004 0.00000 -0.01360 -0.01398 -1.19102 D37 -1.14684 -0.00055 0.00000 -0.02056 -0.02044 -1.16728 D38 0.65942 -0.00066 0.00000 -0.02318 -0.02348 0.63594 D39 -3.10916 0.00034 0.00000 0.00692 0.00653 -3.10263 D40 1.58394 0.00041 0.00000 0.02221 0.02213 1.60607 D41 1.61414 -0.00019 0.00000 0.01526 0.01567 1.62981 D42 -2.86279 -0.00030 0.00000 0.01263 0.01263 -2.85016 D43 -0.34818 0.00071 0.00000 0.04273 0.04264 -0.30554 Item Value Threshold Converged? Maximum Force 0.007168 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.123027 0.001800 NO RMS Displacement 0.025650 0.001200 NO Predicted change in Energy=-1.163532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.802646 0.657112 -2.114865 2 1 0 6.533344 0.877507 -1.094943 3 1 0 7.839677 0.409949 -2.246735 4 6 0 6.130626 1.312342 -3.143011 5 1 0 5.192382 1.788003 -2.918614 6 6 0 6.413037 0.996266 -4.470448 7 1 0 7.426415 0.761330 -4.737916 8 1 0 5.867768 1.508360 -5.246654 9 6 0 5.699248 -0.879171 -4.622545 10 1 0 5.959805 -1.141577 -5.633186 11 1 0 4.662935 -0.624416 -4.498331 12 6 0 6.362605 -1.519495 -3.584878 13 1 0 7.297542 -2.004820 -3.807055 14 6 0 6.086950 -1.214779 -2.259818 15 1 0 5.075839 -0.986635 -1.975642 16 1 0 6.648581 -1.707275 -1.484561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077653 0.000000 3 H 1.074203 1.803258 0.000000 4 C 1.392128 2.132099 2.130370 0.000000 5 H 2.125530 2.439869 3.059187 1.075597 0.000000 6 C 2.411554 3.379736 2.706283 1.393467 2.127214 7 H 2.698212 3.752642 2.549556 2.127535 3.058565 8 H 3.377384 4.251784 3.754256 2.129045 2.440105 9 C 3.141037 4.028102 3.447860 2.679149 3.205326 10 H 4.040328 5.000129 4.172433 3.500267 4.066974 11 H 3.449868 4.163802 4.028806 2.782453 2.931823 12 C 2.663117 3.460425 2.774008 2.875476 3.571116 13 H 3.192854 4.030802 2.925683 3.578577 4.427927 14 C 2.009281 2.435952 2.389971 2.677364 3.201713 15 H 2.388127 2.524871 3.108494 2.785789 2.932814 16 H 2.451805 2.616521 2.546028 3.483794 4.048950 6 7 8 9 10 6 C 0.000000 7 H 1.074089 0.000000 8 H 1.077986 1.801735 0.000000 9 C 2.012434 2.384881 2.473503 0.000000 10 H 2.475429 2.563885 2.679561 1.076170 0.000000 11 H 2.385423 3.100728 2.561317 1.074371 1.799228 12 C 2.667551 2.768275 3.489164 1.388095 2.121470 13 H 3.198274 2.921420 4.056986 2.118172 2.422701 14 C 3.143555 3.440951 4.047804 2.417731 3.376557 15 H 3.456017 4.026257 4.189471 2.721449 3.766037 16 H 4.034866 4.157326 5.010322 3.381410 4.243291 11 12 13 14 15 11 H 0.000000 12 C 2.127072 0.000000 13 H 3.053609 1.076574 0.000000 14 C 2.717956 1.387307 2.117461 0.000000 15 H 2.581792 2.128226 3.053971 1.074779 0.000000 16 H 3.768048 2.127998 2.429746 1.076572 1.798333 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 -0.947347 -1.221613 0.259193 2 1 0 -1.243798 -2.149837 -0.201083 3 1 0 -0.799091 -1.290952 1.320854 4 6 0 -1.416018 -0.026118 -0.278544 5 1 0 -1.810404 -0.035690 -1.279182 6 6 0 -0.994060 1.189487 0.256253 7 1 0 -0.841149 1.258254 1.317175 8 1 0 -1.361093 2.100310 -0.188431 9 6 0 0.952046 1.226698 -0.254802 10 1 0 1.289990 2.142155 0.198931 11 1 0 0.797012 1.304339 -1.315089 12 6 0 1.405896 0.025097 0.271490 13 1 0 1.809957 0.031860 1.269339 14 6 0 0.994706 -1.190656 -0.255279 15 1 0 0.846515 -1.276978 -1.316288 16 1 0 1.340724 -2.100830 0.203918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876295 4.0496321 2.4749437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8454589547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000110 -0.001946 -0.013431 Ang= 1.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619103746 A.U. after 14 cycles NFock= 14 Conv=0.13D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002517056 0.002392368 0.001301237 2 1 0.001059351 0.000622834 -0.000954196 3 1 -0.000206212 -0.000352345 -0.000123830 4 6 0.002447361 -0.003640030 -0.000779307 5 1 0.000064199 0.000003036 -0.000108453 6 6 -0.000347840 0.003542513 0.001314081 7 1 0.000165834 0.000093209 -0.000228890 8 1 0.000033180 -0.002358447 0.000117149 9 6 -0.002440286 -0.000081196 -0.000282987 10 1 0.000575456 0.002004793 -0.000473557 11 1 -0.000028767 0.000040168 0.000256319 12 6 0.002019643 -0.003508374 -0.000284860 13 1 -0.000119242 0.000458108 0.000048103 14 6 -0.001208274 -0.000023464 0.001243397 15 1 0.000241365 0.000610589 -0.000600395 16 1 0.000261289 0.000196238 -0.000443812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640030 RMS 0.001352172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178944 RMS 0.000631449 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06578 0.00673 0.01091 0.01321 0.01643 Eigenvalues --- 0.01710 0.01963 0.02245 0.02441 0.02674 Eigenvalues --- 0.03033 0.03193 0.03634 0.03867 0.04765 Eigenvalues --- 0.05594 0.06018 0.06684 0.07025 0.07459 Eigenvalues --- 0.07983 0.08906 0.10024 0.12303 0.13459 Eigenvalues --- 0.13613 0.13772 0.19072 0.32391 0.34959 Eigenvalues --- 0.37151 0.37624 0.39063 0.39101 0.39698 Eigenvalues --- 0.39816 0.39882 0.39952 0.40422 0.43687 Eigenvalues --- 0.47148 0.53655 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.48137 -0.42141 0.23896 0.23480 0.21509 D17 R11 R5 D33 D19 1 0.20182 -0.18138 0.16744 0.16324 -0.15179 RFO step: Lambda0=5.055574372D-06 Lambda=-3.69991180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00923826 RMS(Int)= 0.00009218 Iteration 2 RMS(Cart)= 0.00008909 RMS(Int)= 0.00003862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03647 -0.00148 0.00000 -0.00295 -0.00295 2.03352 R2 2.02995 -0.00010 0.00000 -0.00002 -0.00002 2.02993 R3 2.63074 -0.00216 0.00000 -0.00595 -0.00594 2.62480 R4 3.79699 0.00036 0.00000 0.01605 0.01608 3.81307 R5 4.60328 0.00071 0.00000 0.03605 0.03604 4.63932 R6 2.03258 -0.00008 0.00000 0.00034 0.00034 2.03293 R7 2.63327 -0.00199 0.00000 -0.00546 -0.00546 2.62781 R8 2.02973 0.00019 0.00000 0.00027 0.00027 2.03000 R9 2.03710 -0.00058 0.00000 -0.00292 -0.00290 2.03420 R10 3.80295 0.00081 0.00000 0.00241 0.00237 3.80532 R11 4.67424 -0.00016 0.00000 -0.02972 -0.02970 4.64455 R12 5.06364 -0.00121 0.00000 -0.08239 -0.08243 4.98121 R13 2.03367 0.00053 0.00000 0.00019 0.00024 2.03390 R14 2.03027 0.00007 0.00000 -0.00017 -0.00017 2.03010 R15 2.62312 0.00187 0.00000 0.00441 0.00440 2.62752 R16 2.03443 -0.00032 0.00000 -0.00148 -0.00148 2.03295 R17 2.62163 0.00146 0.00000 0.00328 0.00329 2.62492 R18 2.03104 -0.00026 0.00000 -0.00088 -0.00088 2.03016 R19 2.03443 -0.00027 0.00000 -0.00075 -0.00075 2.03367 A1 1.98722 -0.00020 0.00000 -0.00138 -0.00139 1.98583 A2 2.07383 0.00011 0.00000 0.00183 0.00186 2.07570 A3 2.07562 0.00002 0.00000 -0.00070 -0.00073 2.07489 A4 1.69175 -0.00018 0.00000 -0.00545 -0.00546 1.68628 A5 1.78571 -0.00045 0.00000 -0.00789 -0.00792 1.77779 A6 2.06593 -0.00103 0.00000 -0.00066 -0.00069 2.06524 A7 2.09319 0.00218 0.00000 0.00486 0.00485 2.09804 A8 2.06671 -0.00101 0.00000 -0.00117 -0.00119 2.06552 A9 2.06922 0.00011 0.00000 0.00108 0.00105 2.07027 A10 2.06651 0.00030 0.00000 0.01026 0.01010 2.07661 A11 1.78390 -0.00031 0.00000 -0.00583 -0.00580 1.77810 A12 1.98431 -0.00015 0.00000 0.00073 0.00068 1.98499 A13 1.68301 0.00021 0.00000 0.00377 0.00372 1.68674 A14 1.17743 0.00051 0.00000 0.02076 0.02072 1.19814 A15 1.78476 -0.00069 0.00000 -0.02198 -0.02190 1.76286 A16 1.68344 -0.00008 0.00000 0.00262 0.00258 1.68602 A17 1.77613 0.00014 0.00000 0.00171 0.00171 1.77784 A18 1.43640 0.00004 0.00000 0.00613 0.00622 1.44262 A19 2.21595 0.00006 0.00000 0.00620 0.00609 2.22205 A20 1.98224 0.00018 0.00000 0.00234 0.00229 1.98453 A21 2.06445 0.00033 0.00000 0.01170 0.01164 2.07609 A22 2.07592 -0.00015 0.00000 -0.00415 -0.00417 2.07175 A23 2.05861 0.00101 0.00000 0.00610 0.00609 2.06470 A24 2.11499 -0.00202 0.00000 -0.01473 -0.01474 2.10025 A25 2.05860 0.00087 0.00000 0.00612 0.00612 2.06472 A26 1.77497 0.00062 0.00000 0.00289 0.00290 1.77787 A27 1.68934 -0.00045 0.00000 -0.00569 -0.00568 1.68365 A28 1.76034 -0.00032 0.00000 -0.00560 -0.00561 1.75473 A29 2.22558 0.00013 0.00000 -0.00262 -0.00262 2.22297 A30 1.43400 -0.00003 0.00000 0.00199 0.00196 1.43597 A31 1.52375 -0.00005 0.00000 -0.00532 -0.00530 1.51844 A32 2.07841 -0.00025 0.00000 -0.00334 -0.00334 2.07507 A33 2.07564 -0.00016 0.00000 0.00245 0.00244 2.07808 A34 1.97957 0.00049 0.00000 0.00548 0.00546 1.98503 D1 -0.30667 -0.00040 0.00000 -0.00911 -0.00913 -0.31579 D2 -3.08546 -0.00059 0.00000 -0.01803 -0.01804 -3.10350 D3 -2.85934 -0.00022 0.00000 -0.00820 -0.00820 -2.86754 D4 0.64506 -0.00040 0.00000 -0.01712 -0.01712 0.62794 D5 1.58825 0.00027 0.00000 0.00361 0.00360 1.59185 D6 -1.19054 0.00009 0.00000 -0.00531 -0.00532 -1.19586 D7 -1.16461 0.00001 0.00000 0.00711 0.00711 -1.15750 D8 2.99557 0.00025 0.00000 0.01167 0.01166 3.00723 D9 0.97979 -0.00006 0.00000 0.00874 0.00872 0.98851 D10 0.95916 -0.00015 0.00000 0.00237 0.00242 0.96158 D11 -1.16385 0.00009 0.00000 0.00693 0.00697 -1.15688 D12 3.10355 -0.00022 0.00000 0.00400 0.00403 3.10758 D13 -0.63458 0.00004 0.00000 0.01055 0.01056 -0.62402 D14 3.12609 -0.00035 0.00000 -0.01017 -0.01021 3.11588 D15 1.18706 0.00013 0.00000 0.01185 0.01181 1.19886 D16 2.86998 -0.00014 0.00000 0.00152 0.00154 2.87152 D17 0.34747 -0.00053 0.00000 -0.01920 -0.01923 0.32823 D18 -1.59157 -0.00005 0.00000 0.00281 0.00278 -1.58879 D19 -2.31614 0.00034 0.00000 0.01431 0.01443 -2.30171 D20 1.41574 -0.00011 0.00000 -0.00535 -0.00530 1.41044 D21 -3.09552 -0.00012 0.00000 -0.01717 -0.01712 -3.11264 D22 1.16521 -0.00012 0.00000 -0.01532 -0.01528 1.14993 D23 -0.95362 0.00003 0.00000 -0.01221 -0.01214 -0.96576 D24 -0.98186 -0.00002 0.00000 -0.01635 -0.01635 -0.99821 D25 -3.00431 -0.00002 0.00000 -0.01450 -0.01451 -3.01883 D26 1.16004 0.00013 0.00000 -0.01139 -0.01138 1.14866 D27 -2.13731 0.00007 0.00000 -0.00889 -0.00894 -2.14625 D28 -1.60795 0.00011 0.00000 0.01410 0.01406 -1.59389 D29 1.18913 -0.00017 0.00000 0.00728 0.00723 1.19636 D30 -1.63042 0.00014 0.00000 0.02115 0.02122 -1.60920 D31 1.16666 -0.00014 0.00000 0.01433 0.01438 1.18105 D32 0.32936 -0.00050 0.00000 -0.00644 -0.00648 0.32288 D33 3.12644 -0.00078 0.00000 -0.01327 -0.01332 3.11313 D34 2.85550 0.00017 0.00000 0.01137 0.01140 2.86690 D35 -0.63060 -0.00011 0.00000 0.00454 0.00456 -0.62604 D36 -1.19102 0.00007 0.00000 -0.00253 -0.00253 -1.19354 D37 -1.16728 -0.00001 0.00000 -0.00661 -0.00657 -1.17385 D38 0.63594 -0.00018 0.00000 -0.00873 -0.00872 0.62722 D39 -3.10263 0.00012 0.00000 0.00136 0.00137 -3.10126 D40 1.60607 -0.00019 0.00000 -0.00936 -0.00937 1.59670 D41 1.62981 -0.00026 0.00000 -0.01344 -0.01342 1.61639 D42 -2.85016 -0.00043 0.00000 -0.01556 -0.01556 -2.86572 D43 -0.30554 -0.00013 0.00000 -0.00547 -0.00547 -0.31102 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.048232 0.001800 NO RMS Displacement 0.009248 0.001200 NO Predicted change in Energy=-1.854995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.801964 0.661030 -2.112484 2 1 0 6.538953 0.891879 -1.094884 3 1 0 7.837746 0.409455 -2.245735 4 6 0 6.130338 1.306273 -3.142951 5 1 0 5.190494 1.780571 -2.921516 6 6 0 6.417000 0.995251 -4.467637 7 1 0 7.431047 0.760341 -4.733154 8 1 0 5.867788 1.490003 -5.250154 9 6 0 5.696516 -0.879066 -4.618566 10 1 0 5.952136 -1.116054 -5.636851 11 1 0 4.661799 -0.625103 -4.480919 12 6 0 6.367859 -1.527212 -3.587798 13 1 0 7.305389 -2.005250 -3.811061 14 6 0 6.084804 -1.218976 -2.263291 15 1 0 5.072665 -0.984676 -1.989746 16 1 0 6.642902 -1.705767 -1.482453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076093 0.000000 3 H 1.074193 1.801126 0.000000 4 C 1.388986 2.129147 2.127092 0.000000 5 H 2.122438 2.438175 3.056891 1.075778 0.000000 6 C 2.409699 3.376540 2.701579 1.390577 2.124038 7 H 2.696947 3.748352 2.544755 2.125707 3.056629 8 H 3.377107 4.251409 3.751646 2.131429 2.442480 9 C 3.142349 4.032651 3.446081 2.672330 3.195262 10 H 4.037499 5.000561 4.169217 3.481230 4.042719 11 H 3.441501 4.158145 4.019079 2.770736 2.915222 12 C 2.674585 3.477916 2.777117 2.878011 3.573731 13 H 3.201195 4.044551 2.926508 3.576772 4.426794 14 C 2.017792 2.455023 2.392677 2.674464 3.198489 15 H 2.390374 2.544059 3.107218 2.774347 2.920389 16 H 2.454377 2.628455 2.546451 3.477407 4.041651 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076450 1.800965 0.000000 9 C 2.013688 2.389431 2.457789 0.000000 10 H 2.457797 2.554350 2.635941 1.076295 0.000000 11 H 2.388819 3.106737 2.553392 1.074283 1.800607 12 C 2.671957 2.770399 3.480961 1.390423 2.130844 13 H 3.197394 2.917968 4.044067 2.123400 2.440384 14 C 3.142021 3.439519 4.038194 2.411146 3.377736 15 H 3.444894 4.016633 4.169714 2.703892 3.753945 16 H 4.032103 4.155709 5.000932 3.378503 4.252522 11 12 13 14 15 11 H 0.000000 12 C 2.126525 0.000000 13 H 3.056482 1.075792 0.000000 14 C 2.701018 1.389046 2.122179 0.000000 15 H 2.550302 2.127356 3.056765 1.074313 0.000000 16 H 3.752786 2.130730 2.439466 1.076173 1.800823 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 -0.980012 -1.201306 0.256869 2 1 0 -1.307455 -2.119994 -0.197849 3 1 0 -0.829271 -1.272918 1.318019 4 6 0 -1.411609 0.005034 -0.279555 5 1 0 -1.803650 0.007096 -1.281353 6 6 0 -0.968852 1.208367 0.258646 7 1 0 -0.815397 1.271799 1.319967 8 1 0 -1.296980 2.131390 -0.187566 9 6 0 0.977375 1.202383 -0.258176 10 1 0 1.311771 2.122043 0.189948 11 1 0 0.823606 1.269874 -1.319253 12 6 0 1.411827 -0.004621 0.278172 13 1 0 1.808041 -0.005063 1.278344 14 6 0 0.971442 -1.208754 -0.256216 15 1 0 0.817361 -1.280420 -1.317004 16 1 0 1.290953 -2.130420 0.198309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953945 4.0416501 2.4769451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8770207460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000100 0.000413 0.010939 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619306176 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382298 0.001457587 0.000501846 2 1 0.000019426 -0.000163930 0.000059144 3 1 -0.000085464 -0.000255907 -0.000101152 4 6 0.000886441 -0.000308392 -0.000133271 5 1 0.000041945 -0.000035598 -0.000055636 6 6 -0.000283301 0.000309015 -0.000204237 7 1 0.000051842 0.000033578 -0.000210296 8 1 -0.000157705 -0.000523705 0.000147182 9 6 0.000006388 0.000035142 -0.000204278 10 1 0.000227437 0.000375917 0.000125488 11 1 -0.000063504 0.000006416 -0.000079441 12 6 -0.000549715 -0.000208131 0.000472167 13 1 0.000043656 0.000189121 -0.000006758 14 6 0.000129788 -0.001015110 -0.000035512 15 1 0.000089340 0.000147755 -0.000107936 16 1 0.000025725 -0.000043760 -0.000167310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457587 RMS 0.000356964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615998 RMS 0.000136398 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06792 0.00863 0.01142 0.01326 0.01549 Eigenvalues --- 0.01711 0.01839 0.02201 0.02483 0.02717 Eigenvalues --- 0.03085 0.03184 0.03618 0.03869 0.04787 Eigenvalues --- 0.05626 0.06027 0.06705 0.07027 0.07475 Eigenvalues --- 0.08016 0.08906 0.10038 0.12092 0.13392 Eigenvalues --- 0.13632 0.13817 0.19207 0.32391 0.35058 Eigenvalues --- 0.37240 0.37677 0.39062 0.39103 0.39698 Eigenvalues --- 0.39815 0.39882 0.39952 0.40422 0.43756 Eigenvalues --- 0.47147 0.53657 Eigenvectors required to have negative eigenvalues: R4 R10 D1 D2 D14 1 0.48544 -0.41967 0.23474 0.23297 0.20103 R11 D17 R5 D33 D19 1 -0.19855 0.19022 0.17920 0.15546 -0.15111 RFO step: Lambda0=3.783971206D-06 Lambda=-3.33488940D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335185 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03352 -0.00007 0.00000 0.00006 0.00006 2.03358 R2 2.02993 -0.00001 0.00000 0.00015 0.00015 2.03008 R3 2.62480 -0.00012 0.00000 0.00082 0.00082 2.62562 R4 3.81307 0.00062 0.00000 0.00137 0.00138 3.81445 R5 4.63932 0.00017 0.00000 0.00470 0.00469 4.64401 R6 2.03293 -0.00006 0.00000 0.00007 0.00007 2.03299 R7 2.62781 0.00002 0.00000 -0.00160 -0.00160 2.62621 R8 2.03000 0.00009 0.00000 0.00019 0.00019 2.03019 R9 2.03420 -0.00013 0.00000 -0.00062 -0.00061 2.03358 R10 3.80532 0.00008 0.00000 0.00335 0.00336 3.80868 R11 4.64455 -0.00008 0.00000 -0.00992 -0.00994 4.63461 R12 4.98121 -0.00028 0.00000 -0.01713 -0.01713 4.96408 R13 2.03390 -0.00005 0.00000 -0.00017 -0.00017 2.03374 R14 2.03010 0.00005 0.00000 0.00012 0.00012 2.03022 R15 2.62752 0.00019 0.00000 -0.00171 -0.00171 2.62581 R16 2.03295 -0.00004 0.00000 0.00007 0.00007 2.03302 R17 2.62492 -0.00025 0.00000 0.00009 0.00009 2.62501 R18 2.03016 -0.00008 0.00000 -0.00023 -0.00023 2.02992 R19 2.03367 -0.00009 0.00000 -0.00033 -0.00033 2.03335 A1 1.98583 -0.00005 0.00000 -0.00142 -0.00142 1.98440 A2 2.07570 0.00038 0.00000 0.00351 0.00350 2.07920 A3 2.07489 -0.00010 0.00000 -0.00056 -0.00056 2.07432 A4 1.68628 -0.00019 0.00000 -0.00464 -0.00465 1.68164 A5 1.77779 -0.00004 0.00000 -0.00041 -0.00042 1.77737 A6 2.06524 -0.00014 0.00000 -0.00126 -0.00126 2.06398 A7 2.09804 0.00032 0.00000 0.00329 0.00330 2.10133 A8 2.06552 -0.00021 0.00000 -0.00210 -0.00210 2.06342 A9 2.07027 -0.00001 0.00000 0.00385 0.00385 2.07412 A10 2.07661 0.00001 0.00000 -0.00071 -0.00072 2.07589 A11 1.77810 -0.00007 0.00000 -0.00048 -0.00048 1.77762 A12 1.98499 0.00004 0.00000 0.00090 0.00089 1.98588 A13 1.68674 0.00003 0.00000 0.00115 0.00114 1.68788 A14 1.19814 0.00001 0.00000 0.00336 0.00334 1.20149 A15 1.76286 -0.00018 0.00000 -0.00719 -0.00720 1.75566 A16 1.68602 0.00004 0.00000 0.00178 0.00178 1.68780 A17 1.77784 0.00010 0.00000 -0.00141 -0.00141 1.77643 A18 1.44262 -0.00002 0.00000 -0.00234 -0.00233 1.44029 A19 2.22205 0.00008 0.00000 0.00008 0.00007 2.22212 A20 1.98453 0.00002 0.00000 0.00155 0.00155 1.98607 A21 2.07609 0.00009 0.00000 -0.00014 -0.00016 2.07593 A22 2.07175 -0.00009 0.00000 0.00255 0.00255 2.07430 A23 2.06470 -0.00007 0.00000 -0.00196 -0.00196 2.06274 A24 2.10025 0.00008 0.00000 0.00280 0.00280 2.10304 A25 2.06472 -0.00003 0.00000 -0.00150 -0.00150 2.06322 A26 1.77787 -0.00003 0.00000 -0.00071 -0.00071 1.77716 A27 1.68365 -0.00009 0.00000 -0.00020 -0.00020 1.68345 A28 1.75473 0.00008 0.00000 0.00385 0.00385 1.75858 A29 2.22297 -0.00004 0.00000 -0.00135 -0.00134 2.22162 A30 1.43597 0.00000 0.00000 0.00087 0.00087 1.43684 A31 1.51844 0.00003 0.00000 0.00399 0.00399 1.52243 A32 2.07507 -0.00009 0.00000 -0.00075 -0.00075 2.07432 A33 2.07808 0.00003 0.00000 -0.00208 -0.00208 2.07600 A34 1.98503 0.00009 0.00000 0.00129 0.00129 1.98632 D1 -0.31579 0.00016 0.00000 -0.00315 -0.00315 -0.31895 D2 -3.10350 0.00028 0.00000 -0.00250 -0.00250 -3.10600 D3 -2.86754 -0.00025 0.00000 -0.00545 -0.00545 -2.87299 D4 0.62794 -0.00013 0.00000 -0.00480 -0.00480 0.62314 D5 1.59185 0.00004 0.00000 0.00057 0.00057 1.59242 D6 -1.19586 0.00016 0.00000 0.00122 0.00122 -1.19464 D7 -1.15750 -0.00007 0.00000 -0.00134 -0.00135 -1.15884 D8 3.00723 0.00007 0.00000 -0.00030 -0.00030 3.00693 D9 0.98851 -0.00002 0.00000 -0.00242 -0.00242 0.98608 D10 0.96158 -0.00024 0.00000 -0.00351 -0.00351 0.95806 D11 -1.15688 -0.00010 0.00000 -0.00247 -0.00247 -1.15935 D12 3.10758 -0.00019 0.00000 -0.00459 -0.00459 3.10299 D13 -0.62402 -0.00008 0.00000 -0.00329 -0.00329 -0.62730 D14 3.11588 -0.00019 0.00000 -0.01081 -0.01081 3.10507 D15 1.19886 -0.00010 0.00000 -0.00083 -0.00083 1.19803 D16 2.87152 0.00002 0.00000 -0.00280 -0.00280 2.86872 D17 0.32823 -0.00008 0.00000 -0.01033 -0.01033 0.31790 D18 -1.58879 0.00001 0.00000 -0.00035 -0.00035 -1.58914 D19 -2.30171 0.00004 0.00000 0.00239 0.00238 -2.29933 D20 1.41044 -0.00004 0.00000 -0.00579 -0.00579 1.40465 D21 -3.11264 0.00013 0.00000 0.00535 0.00534 -3.10730 D22 1.14993 0.00014 0.00000 0.00485 0.00485 1.15478 D23 -0.96576 0.00020 0.00000 0.00196 0.00197 -0.96379 D24 -0.99821 0.00011 0.00000 0.00965 0.00964 -0.98857 D25 -3.01883 0.00012 0.00000 0.00915 0.00915 -3.00968 D26 1.14866 0.00018 0.00000 0.00627 0.00627 1.15494 D27 -2.14625 0.00021 0.00000 0.01111 0.01110 -2.13514 D28 -1.59389 0.00011 0.00000 0.00363 0.00363 -1.59026 D29 1.19636 0.00005 0.00000 0.00122 0.00122 1.19758 D30 -1.60920 -0.00001 0.00000 0.00044 0.00044 -1.60876 D31 1.18105 -0.00007 0.00000 -0.00197 -0.00197 1.17907 D32 0.32288 0.00000 0.00000 -0.00613 -0.00613 0.31675 D33 3.11313 -0.00007 0.00000 -0.00854 -0.00854 3.10458 D34 2.86690 0.00004 0.00000 0.00147 0.00147 2.86837 D35 -0.62604 -0.00003 0.00000 -0.00095 -0.00094 -0.62698 D36 -1.19354 0.00010 0.00000 -0.00117 -0.00117 -1.19471 D37 -1.17385 0.00006 0.00000 -0.00171 -0.00171 -1.17556 D38 0.62722 -0.00006 0.00000 -0.00212 -0.00212 0.62510 D39 -3.10126 0.00002 0.00000 -0.00452 -0.00452 -3.10578 D40 1.59670 0.00003 0.00000 -0.00367 -0.00367 1.59303 D41 1.61639 -0.00002 0.00000 -0.00421 -0.00421 1.61218 D42 -2.86572 -0.00014 0.00000 -0.00463 -0.00463 -2.87035 D43 -0.31102 -0.00006 0.00000 -0.00702 -0.00702 -0.31804 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011831 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-1.481234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.802048 0.661654 -2.110702 2 1 0 6.541813 0.893821 -1.092655 3 1 0 7.836621 0.404885 -2.244085 4 6 0 6.132662 1.306097 -3.143710 5 1 0 5.192777 1.780954 -2.923479 6 6 0 6.417873 0.995723 -4.467971 7 1 0 7.430918 0.762173 -4.738863 8 1 0 5.861527 1.484422 -5.248804 9 6 0 5.695593 -0.879860 -4.618291 10 1 0 5.958150 -1.111989 -5.635838 11 1 0 4.660096 -0.626562 -4.484836 12 6 0 6.366157 -1.525651 -3.586761 13 1 0 7.305413 -2.000371 -3.810028 14 6 0 6.084031 -1.218794 -2.261685 15 1 0 5.072134 -0.984003 -1.988153 16 1 0 6.641586 -1.709799 -1.483340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076124 0.000000 3 H 1.074273 1.800383 0.000000 4 C 1.389421 2.131713 2.127201 0.000000 5 H 2.122073 2.441069 3.056968 1.075813 0.000000 6 C 2.411620 3.379128 2.703258 1.389729 2.122005 7 H 2.704221 3.755352 2.552678 2.127401 3.056601 8 H 3.377752 4.252666 3.754295 2.129962 2.437683 9 C 3.144600 4.036352 3.445493 2.672793 3.194549 10 H 4.035412 5.000445 4.163358 3.476823 4.038788 11 H 3.447313 4.166451 4.021835 2.775291 2.918513 12 C 2.674519 3.479262 2.773448 2.875693 3.570771 13 H 3.198040 4.042716 2.918838 3.571002 4.421269 14 C 2.018521 2.457506 2.389187 2.674959 3.198561 15 H 2.390775 2.547174 3.104335 2.775714 2.921366 16 H 2.458276 2.634659 2.545335 3.480153 4.044553 6 7 8 9 10 6 C 0.000000 7 H 1.074332 0.000000 8 H 1.076126 1.801297 0.000000 9 C 2.015464 2.392104 2.452531 0.000000 10 H 2.453102 2.546781 2.626876 1.076207 0.000000 11 H 2.392044 3.109754 2.546240 1.074348 1.801496 12 C 2.671430 2.774021 3.475281 1.389517 2.129860 13 H 3.193305 2.917213 4.037160 2.121404 2.436785 14 C 3.143762 3.445975 4.034819 2.412333 3.378189 15 H 3.446713 4.022362 4.165106 2.705027 3.755929 16 H 4.034591 4.163186 4.999026 3.378109 4.250612 11 12 13 14 15 11 H 0.000000 12 C 2.127333 0.000000 13 H 3.056210 1.075830 0.000000 14 C 2.705685 1.389094 2.121321 0.000000 15 H 2.555575 2.126834 3.056103 1.074188 0.000000 16 H 3.756153 2.129355 2.436920 1.076000 1.801332 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 -0.979669 -1.203594 0.255715 2 1 0 -1.307303 -2.123374 -0.196729 3 1 0 -0.824811 -1.275325 1.316345 4 6 0 -1.411030 0.004237 -0.278664 5 1 0 -1.802310 0.007022 -1.280795 6 6 0 -0.970669 1.208008 0.258332 7 1 0 -0.819062 1.277345 1.319650 8 1 0 -1.292681 2.129267 -0.195139 9 6 0 0.977531 1.203474 -0.257993 10 1 0 1.304807 2.122399 0.196638 11 1 0 0.826189 1.274788 -1.319234 12 6 0 1.410277 -0.003294 0.277917 13 1 0 1.801871 -0.002992 1.279947 14 6 0 0.972936 -1.208854 -0.255882 15 1 0 0.819648 -1.280777 -1.316642 16 1 0 1.297400 -2.128206 0.199411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910957 4.0433067 2.4758761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8619451422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000321 -0.000450 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316320 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228405 0.000571172 -0.000081963 2 1 -0.000299513 -0.000057843 -0.000158809 3 1 0.000024540 0.000109523 -0.000086352 4 6 0.000504695 0.000095793 0.000582993 5 1 0.000029451 -0.000000255 0.000026174 6 6 -0.000518816 0.000152119 -0.000224451 7 1 -0.000079262 -0.000124651 0.000004531 8 1 0.000068951 0.000007731 0.000007709 9 6 0.000313899 0.000123253 -0.000351343 10 1 -0.000080941 0.000010268 0.000092685 11 1 0.000083247 0.000122398 0.000000263 12 6 -0.000111953 -0.000554216 0.000313366 13 1 0.000016751 0.000011406 0.000019531 14 6 -0.000253159 -0.000732287 -0.000286236 15 1 -0.000032353 0.000035369 0.000043208 16 1 0.000106059 0.000230221 0.000098695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732287 RMS 0.000247975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481663 RMS 0.000113072 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06813 0.00871 0.00943 0.01253 0.01480 Eigenvalues --- 0.01700 0.01959 0.02202 0.02487 0.02764 Eigenvalues --- 0.03091 0.03517 0.03600 0.03977 0.04805 Eigenvalues --- 0.05634 0.06047 0.06744 0.07047 0.07469 Eigenvalues --- 0.08064 0.08983 0.10058 0.11782 0.13384 Eigenvalues --- 0.13732 0.13847 0.19208 0.32433 0.35107 Eigenvalues --- 0.37261 0.37703 0.39060 0.39104 0.39703 Eigenvalues --- 0.39816 0.39883 0.39953 0.40422 0.43815 Eigenvalues --- 0.47157 0.53657 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D2 D1 1 0.48729 -0.42341 -0.24964 0.22490 0.22309 R12 R5 D14 D17 D19 1 -0.20327 0.20101 0.15952 0.15178 -0.14907 RFO step: Lambda0=4.277829850D-06 Lambda=-9.29449451D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131604 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 -0.00015 0.00000 -0.00041 -0.00041 2.03317 R2 2.03008 0.00001 0.00000 -0.00003 -0.00003 2.03005 R3 2.62562 -0.00042 0.00000 0.00023 0.00023 2.62586 R4 3.81445 0.00048 0.00000 -0.00278 -0.00278 3.81167 R5 4.64401 0.00009 0.00000 -0.00356 -0.00355 4.64046 R6 2.03299 -0.00002 0.00000 0.00001 0.00001 2.03300 R7 2.62621 0.00016 0.00000 -0.00074 -0.00075 2.62546 R8 2.03019 -0.00005 0.00000 -0.00009 -0.00009 2.03010 R9 2.03358 -0.00010 0.00000 -0.00007 -0.00007 2.03351 R10 3.80868 0.00009 0.00000 0.00478 0.00478 3.81345 R11 4.63461 0.00008 0.00000 0.00385 0.00385 4.63846 R12 4.96408 -0.00001 0.00000 0.00305 0.00305 4.96713 R13 2.03374 -0.00012 0.00000 -0.00017 -0.00017 2.03357 R14 2.03022 -0.00005 0.00000 -0.00013 -0.00013 2.03010 R15 2.62581 0.00034 0.00000 -0.00017 -0.00017 2.62563 R16 2.03302 0.00001 0.00000 -0.00001 -0.00001 2.03301 R17 2.62501 -0.00004 0.00000 0.00107 0.00107 2.62608 R18 2.02992 0.00005 0.00000 0.00017 0.00017 2.03009 R19 2.03335 0.00002 0.00000 0.00006 0.00006 2.03340 A1 1.98440 0.00016 0.00000 0.00129 0.00129 1.98570 A2 2.07920 -0.00016 0.00000 -0.00198 -0.00198 2.07722 A3 2.07432 0.00003 0.00000 -0.00123 -0.00123 2.07309 A4 1.68164 0.00003 0.00000 0.00293 0.00293 1.68457 A5 1.77737 0.00007 0.00000 0.00112 0.00112 1.77849 A6 2.06398 -0.00006 0.00000 -0.00020 -0.00020 2.06378 A7 2.10133 0.00009 0.00000 0.00016 0.00016 2.10149 A8 2.06342 -0.00006 0.00000 -0.00008 -0.00008 2.06334 A9 2.07412 -0.00004 0.00000 0.00123 0.00122 2.07535 A10 2.07589 0.00007 0.00000 0.00044 0.00044 2.07633 A11 1.77762 0.00004 0.00000 -0.00014 -0.00014 1.77748 A12 1.98588 -0.00001 0.00000 0.00021 0.00021 1.98609 A13 1.68788 -0.00011 0.00000 -0.00301 -0.00301 1.68487 A14 1.20149 0.00000 0.00000 0.00008 0.00008 1.20157 A15 1.75566 -0.00002 0.00000 -0.00077 -0.00077 1.75489 A16 1.68780 -0.00011 0.00000 -0.00306 -0.00306 1.68475 A17 1.77643 0.00013 0.00000 0.00089 0.00089 1.77732 A18 1.44029 -0.00008 0.00000 -0.00320 -0.00320 1.43709 A19 2.22212 0.00009 0.00000 0.00047 0.00047 2.22259 A20 1.98607 0.00000 0.00000 0.00020 0.00020 1.98628 A21 2.07593 0.00004 0.00000 0.00041 0.00041 2.07633 A22 2.07430 -0.00005 0.00000 0.00097 0.00097 2.07527 A23 2.06274 0.00005 0.00000 0.00025 0.00024 2.06299 A24 2.10304 -0.00017 0.00000 -0.00093 -0.00094 2.10211 A25 2.06322 0.00009 0.00000 0.00021 0.00021 2.06343 A26 1.77716 -0.00001 0.00000 0.00101 0.00101 1.77817 A27 1.68345 -0.00004 0.00000 0.00065 0.00065 1.68410 A28 1.75858 -0.00011 0.00000 -0.00243 -0.00243 1.75615 A29 2.22162 -0.00004 0.00000 0.00132 0.00132 2.22294 A30 1.43684 -0.00007 0.00000 0.00017 0.00017 1.43701 A31 1.52243 -0.00005 0.00000 -0.00249 -0.00248 1.51995 A32 2.07432 0.00007 0.00000 -0.00034 -0.00034 2.07397 A33 2.07600 0.00002 0.00000 0.00122 0.00122 2.07722 A34 1.98632 -0.00001 0.00000 -0.00051 -0.00051 1.98580 D1 -0.31895 0.00017 0.00000 0.00014 0.00015 -0.31880 D2 -3.10600 0.00028 0.00000 0.00058 0.00058 -3.10543 D3 -2.87299 0.00005 0.00000 0.00322 0.00322 -2.86977 D4 0.62314 0.00016 0.00000 0.00365 0.00365 0.62679 D5 1.59242 -0.00004 0.00000 -0.00054 -0.00054 1.59188 D6 -1.19464 0.00007 0.00000 -0.00011 -0.00011 -1.19475 D7 -1.15884 0.00007 0.00000 0.00139 0.00139 -1.15746 D8 3.00693 0.00001 0.00000 0.00128 0.00128 3.00821 D9 0.98608 0.00005 0.00000 0.00217 0.00217 0.98825 D10 0.95806 0.00013 0.00000 0.00129 0.00130 0.95936 D11 -1.15935 0.00006 0.00000 0.00119 0.00119 -1.15816 D12 3.10299 0.00011 0.00000 0.00208 0.00208 3.10507 D13 -0.62730 0.00000 0.00000 0.00097 0.00098 -0.62633 D14 3.10507 -0.00003 0.00000 -0.00250 -0.00250 3.10257 D15 1.19803 -0.00013 0.00000 -0.00228 -0.00228 1.19575 D16 2.86872 0.00010 0.00000 0.00143 0.00143 2.87015 D17 0.31790 0.00007 0.00000 -0.00204 -0.00204 0.31586 D18 -1.58914 -0.00002 0.00000 -0.00182 -0.00182 -1.59096 D19 -2.29933 -0.00006 0.00000 0.00021 0.00021 -2.29913 D20 1.40465 -0.00007 0.00000 -0.00342 -0.00342 1.40122 D21 -3.10730 0.00004 0.00000 0.00113 0.00113 -3.10617 D22 1.15478 0.00007 0.00000 0.00189 0.00189 1.15667 D23 -0.96379 0.00013 0.00000 0.00160 0.00160 -0.96219 D24 -0.98857 -0.00003 0.00000 0.00143 0.00143 -0.98714 D25 -3.00968 0.00000 0.00000 0.00219 0.00219 -3.00749 D26 1.15494 0.00006 0.00000 0.00190 0.00190 1.15683 D27 -2.13514 -0.00005 0.00000 0.00100 0.00100 -2.13415 D28 -1.59026 0.00002 0.00000 -0.00080 -0.00080 -1.59106 D29 1.19758 -0.00007 0.00000 -0.00227 -0.00227 1.19531 D30 -1.60876 0.00000 0.00000 -0.00148 -0.00148 -1.61025 D31 1.17907 -0.00008 0.00000 -0.00295 -0.00295 1.17613 D32 0.31675 0.00010 0.00000 -0.00098 -0.00098 0.31576 D33 3.10458 0.00002 0.00000 -0.00245 -0.00245 3.10214 D34 2.86837 0.00009 0.00000 0.00195 0.00195 2.87032 D35 -0.62698 0.00001 0.00000 0.00049 0.00049 -0.62649 D36 -1.19471 0.00010 0.00000 0.00049 0.00049 -1.19423 D37 -1.17556 0.00014 0.00000 0.00086 0.00086 -1.17470 D38 0.62510 0.00007 0.00000 0.00177 0.00177 0.62687 D39 -3.10578 0.00023 0.00000 0.00227 0.00227 -3.10351 D40 1.59303 0.00001 0.00000 -0.00097 -0.00097 1.59206 D41 1.61218 0.00004 0.00000 -0.00060 -0.00060 1.61158 D42 -2.87035 -0.00002 0.00000 0.00032 0.00032 -2.87003 D43 -0.31804 0.00013 0.00000 0.00081 0.00081 -0.31723 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.004809 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-2.508117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.802253 0.660121 -2.110983 2 1 0 6.540772 0.892459 -1.093522 3 1 0 7.837391 0.405952 -2.244826 4 6 0 6.133216 1.306415 -3.143227 5 1 0 5.193721 1.781649 -2.922121 6 6 0 6.417497 0.997343 -4.467579 7 1 0 7.429605 0.761957 -4.740194 8 1 0 5.860044 1.485557 -5.247870 9 6 0 5.696145 -0.881270 -4.618442 10 1 0 5.959346 -1.112221 -5.635996 11 1 0 4.661190 -0.625748 -4.485572 12 6 0 6.366134 -1.527430 -3.586892 13 1 0 7.305383 -2.002375 -3.809674 14 6 0 6.083816 -1.218607 -2.261720 15 1 0 5.071647 -0.983846 -1.988828 16 1 0 6.641241 -1.707255 -1.481755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 H 1.074256 1.800947 0.000000 4 C 1.389545 2.130435 2.126540 0.000000 5 H 2.122062 2.439053 3.056185 1.075818 0.000000 6 C 2.411493 3.377937 2.703049 1.389335 2.121604 7 H 2.704939 3.755699 2.553408 2.127761 3.056851 8 H 3.377745 4.251325 3.754161 2.129845 2.437368 9 C 3.144314 4.035415 3.446147 2.674558 3.197041 10 H 4.034527 4.999087 4.163165 3.477634 4.040518 11 H 3.446199 4.164587 4.021642 2.775249 2.919508 12 C 2.674675 3.478973 2.775555 2.877806 3.573020 13 H 3.198058 4.042546 2.920928 3.572985 4.423313 14 C 2.017051 2.455625 2.390503 2.674927 3.198427 15 H 2.390094 2.545667 3.105868 2.775764 2.921284 16 H 2.454857 2.630462 2.545328 3.478618 4.042576 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 H 1.076086 1.801348 0.000000 9 C 2.017993 2.391631 2.454570 0.000000 10 H 2.454662 2.544929 2.628489 1.076118 0.000000 11 H 2.391519 3.107197 2.544790 1.074280 1.801483 12 C 2.674458 2.775314 3.477509 1.389426 2.129954 13 H 3.196793 2.919388 4.040183 2.121468 2.437138 14 C 3.144454 3.446247 4.034808 2.412100 3.378247 15 H 3.446829 4.022165 4.164238 2.704698 3.755839 16 H 4.034855 4.163646 4.998794 3.378501 4.251679 11 12 13 14 15 11 H 0.000000 12 C 2.127790 0.000000 13 H 3.056746 1.075822 0.000000 14 C 2.705710 1.389660 2.121952 0.000000 15 H 2.555473 2.127202 3.056543 1.074276 0.000000 16 H 3.756751 2.130639 2.438727 1.076031 1.801129 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 -0.975238 -1.205998 0.256310 2 1 0 -1.300540 -2.125866 -0.197124 3 1 0 -0.822544 -1.276516 1.317318 4 6 0 -1.411796 0.000123 -0.278034 5 1 0 -1.803811 0.000946 -1.279886 6 6 0 -0.975612 1.205495 0.257759 7 1 0 -0.821839 1.276892 1.318581 8 1 0 -1.299570 2.125459 -0.196860 9 6 0 0.975439 1.205924 -0.257698 10 1 0 1.299195 2.125801 0.197317 11 1 0 0.821511 1.277552 -1.318477 12 6 0 1.411844 0.000347 0.277687 13 1 0 1.803808 0.001243 1.279564 14 6 0 0.975589 -1.206176 -0.256299 15 1 0 0.822406 -1.277920 -1.317174 16 1 0 1.300018 -2.125877 0.198386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918622 4.0401541 2.4747095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8349027406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000048 -0.000105 -0.001347 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319995 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148524 0.000179802 0.000004037 2 1 -0.000119211 -0.000048579 0.000076881 3 1 0.000031410 -0.000054223 0.000046999 4 6 0.000244492 0.000004868 -0.000113680 5 1 0.000004761 -0.000020006 0.000008907 6 6 -0.000290978 0.000479253 -0.000050673 7 1 -0.000041116 -0.000050841 0.000077025 8 1 0.000051179 -0.000004717 -0.000006025 9 6 0.000240309 -0.000444108 -0.000118751 10 1 -0.000064033 0.000000747 0.000044068 11 1 0.000057485 0.000025218 0.000048884 12 6 -0.000280452 0.000010672 0.000003568 13 1 0.000005068 0.000010715 0.000023940 14 6 -0.000015572 -0.000057317 -0.000006521 15 1 -0.000011009 -0.000021796 0.000003553 16 1 0.000039144 -0.000009689 -0.000042210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479253 RMS 0.000133431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201692 RMS 0.000053154 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06989 0.00895 0.00982 0.01266 0.01580 Eigenvalues --- 0.01699 0.01955 0.02213 0.02438 0.02775 Eigenvalues --- 0.03006 0.03562 0.03642 0.04207 0.04726 Eigenvalues --- 0.05629 0.06115 0.06720 0.07058 0.07459 Eigenvalues --- 0.08041 0.08865 0.09778 0.11258 0.13378 Eigenvalues --- 0.13773 0.13927 0.19104 0.32533 0.35110 Eigenvalues --- 0.37261 0.37701 0.39058 0.39103 0.39695 Eigenvalues --- 0.39812 0.39879 0.39953 0.40422 0.43851 Eigenvalues --- 0.47170 0.53656 Eigenvectors required to have negative eigenvalues: R10 R4 R11 D1 R5 1 -0.46593 0.45056 -0.25575 0.20464 0.19627 D2 D14 R12 D17 R3 1 0.19591 0.18477 -0.16915 0.16474 -0.15482 RFO step: Lambda0=1.584923875D-07 Lambda=-4.80680141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169396 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00007 0.00000 0.00032 0.00032 2.03350 R2 2.03005 0.00004 0.00000 0.00012 0.00012 2.03017 R3 2.62586 0.00009 0.00000 -0.00007 -0.00007 2.62579 R4 3.81167 0.00013 0.00000 0.00364 0.00364 3.81531 R5 4.64046 0.00002 0.00000 -0.00162 -0.00162 4.63884 R6 2.03300 -0.00001 0.00000 0.00008 0.00008 2.03308 R7 2.62546 -0.00006 0.00000 -0.00014 -0.00014 2.62532 R8 2.03010 -0.00005 0.00000 -0.00010 -0.00010 2.03000 R9 2.03351 -0.00009 0.00000 -0.00026 -0.00026 2.03325 R10 3.81345 0.00020 0.00000 0.00186 0.00186 3.81531 R11 4.63846 0.00010 0.00000 0.00049 0.00049 4.63895 R12 4.96713 0.00003 0.00000 0.00074 0.00074 4.96787 R13 2.03357 -0.00008 0.00000 -0.00031 -0.00031 2.03326 R14 2.03010 -0.00004 0.00000 -0.00011 -0.00011 2.02999 R15 2.62563 -0.00011 0.00000 -0.00040 -0.00040 2.62524 R16 2.03301 -0.00001 0.00000 0.00008 0.00008 2.03309 R17 2.62608 -0.00003 0.00000 -0.00052 -0.00052 2.62556 R18 2.03009 0.00001 0.00000 0.00004 0.00004 2.03013 R19 2.03340 -0.00001 0.00000 -0.00004 -0.00004 2.03336 A1 1.98570 0.00003 0.00000 0.00078 0.00078 1.98647 A2 2.07722 -0.00001 0.00000 -0.00036 -0.00036 2.07686 A3 2.07309 0.00004 0.00000 0.00200 0.00200 2.07509 A4 1.68457 -0.00001 0.00000 0.00009 0.00009 1.68466 A5 1.77849 -0.00003 0.00000 -0.00122 -0.00122 1.77727 A6 2.06378 -0.00006 0.00000 -0.00105 -0.00105 2.06273 A7 2.10149 0.00007 0.00000 0.00174 0.00174 2.10323 A8 2.06334 -0.00003 0.00000 -0.00043 -0.00043 2.06291 A9 2.07535 -0.00007 0.00000 -0.00006 -0.00006 2.07529 A10 2.07633 0.00012 0.00000 0.00146 0.00147 2.07780 A11 1.77748 -0.00001 0.00000 0.00053 0.00053 1.77801 A12 1.98609 -0.00001 0.00000 -0.00005 -0.00005 1.98604 A13 1.68487 -0.00005 0.00000 -0.00248 -0.00248 1.68238 A14 1.20157 0.00005 0.00000 -0.00015 -0.00015 1.20142 A15 1.75489 -0.00001 0.00000 -0.00069 -0.00069 1.75419 A16 1.68475 -0.00006 0.00000 -0.00167 -0.00167 1.68307 A17 1.77732 0.00005 0.00000 0.00115 0.00115 1.77848 A18 1.43709 -0.00001 0.00000 -0.00246 -0.00246 1.43463 A19 2.22259 0.00002 0.00000 0.00104 0.00104 2.22363 A20 1.98628 0.00002 0.00000 0.00027 0.00027 1.98655 A21 2.07633 0.00006 0.00000 0.00057 0.00057 2.07690 A22 2.07527 -0.00007 0.00000 -0.00023 -0.00023 2.07504 A23 2.06299 0.00001 0.00000 -0.00036 -0.00036 2.06263 A24 2.10211 0.00004 0.00000 0.00113 0.00113 2.10324 A25 2.06343 -0.00005 0.00000 -0.00122 -0.00122 2.06221 A26 1.77817 0.00001 0.00000 -0.00056 -0.00056 1.77761 A27 1.68410 0.00003 0.00000 0.00140 0.00140 1.68550 A28 1.75615 -0.00001 0.00000 -0.00084 -0.00084 1.75531 A29 2.22294 0.00003 0.00000 -0.00005 -0.00005 2.22289 A30 1.43701 0.00000 0.00000 0.00058 0.00058 1.43759 A31 1.51995 0.00000 0.00000 -0.00034 -0.00034 1.51960 A32 2.07397 -0.00001 0.00000 0.00042 0.00042 2.07439 A33 2.07722 -0.00002 0.00000 -0.00088 -0.00088 2.07634 A34 1.98580 0.00002 0.00000 0.00052 0.00052 1.98633 D1 -0.31880 0.00008 0.00000 0.00471 0.00471 -0.31409 D2 -3.10543 0.00013 0.00000 0.00400 0.00400 -3.10143 D3 -2.86977 -0.00005 0.00000 0.00005 0.00005 -2.86972 D4 0.62679 0.00000 0.00000 -0.00067 -0.00067 0.62612 D5 1.59188 -0.00004 0.00000 -0.00002 -0.00002 1.59186 D6 -1.19475 0.00001 0.00000 -0.00074 -0.00074 -1.19548 D7 -1.15746 -0.00003 0.00000 -0.00034 -0.00034 -1.15780 D8 3.00821 -0.00003 0.00000 -0.00107 -0.00107 3.00714 D9 0.98825 -0.00006 0.00000 -0.00180 -0.00180 0.98645 D10 0.95936 0.00000 0.00000 0.00149 0.00149 0.96085 D11 -1.15816 0.00000 0.00000 0.00075 0.00075 -1.15741 D12 3.10507 -0.00002 0.00000 0.00002 0.00002 3.10509 D13 -0.62633 0.00000 0.00000 0.00087 0.00087 -0.62545 D14 3.10257 -0.00007 0.00000 -0.00160 -0.00160 3.10097 D15 1.19575 -0.00009 0.00000 -0.00179 -0.00179 1.19396 D16 2.87015 0.00005 0.00000 0.00028 0.00028 2.87043 D17 0.31586 -0.00001 0.00000 -0.00219 -0.00219 0.31367 D18 -1.59096 -0.00004 0.00000 -0.00238 -0.00238 -1.59335 D19 -2.29913 0.00001 0.00000 -0.00131 -0.00131 -2.30044 D20 1.40122 -0.00002 0.00000 -0.00363 -0.00362 1.39760 D21 -3.10617 0.00005 0.00000 0.00382 0.00382 -3.10235 D22 1.15667 0.00004 0.00000 0.00413 0.00413 1.16080 D23 -0.96219 0.00012 0.00000 0.00459 0.00459 -0.95760 D24 -0.98714 -0.00005 0.00000 0.00312 0.00312 -0.98403 D25 -3.00749 -0.00005 0.00000 0.00342 0.00342 -3.00407 D26 1.15683 0.00003 0.00000 0.00389 0.00389 1.16072 D27 -2.13415 -0.00006 0.00000 0.00234 0.00234 -2.13180 D28 -1.59106 -0.00003 0.00000 -0.00029 -0.00029 -1.59135 D29 1.19531 -0.00005 0.00000 -0.00196 -0.00196 1.19335 D30 -1.61025 -0.00003 0.00000 -0.00196 -0.00196 -1.61221 D31 1.17613 -0.00005 0.00000 -0.00363 -0.00363 1.17249 D32 0.31576 0.00002 0.00000 -0.00014 -0.00014 0.31562 D33 3.10214 -0.00001 0.00000 -0.00181 -0.00181 3.10032 D34 2.87032 0.00003 0.00000 0.00107 0.00107 2.87139 D35 -0.62649 0.00001 0.00000 -0.00060 -0.00060 -0.62709 D36 -1.19423 -0.00002 0.00000 -0.00059 -0.00059 -1.19481 D37 -1.17470 0.00001 0.00000 -0.00030 -0.00030 -1.17500 D38 0.62687 0.00002 0.00000 0.00089 0.00089 0.62776 D39 -3.10351 0.00000 0.00000 0.00117 0.00117 -3.10234 D40 1.59206 -0.00003 0.00000 -0.00208 -0.00208 1.58998 D41 1.61158 0.00000 0.00000 -0.00179 -0.00179 1.60979 D42 -2.87003 0.00000 0.00000 -0.00061 -0.00061 -2.87064 D43 -0.31723 -0.00001 0.00000 -0.00032 -0.00032 -0.31755 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006116 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-2.323354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.804273 0.660877 -2.111098 2 1 0 6.540762 0.891266 -1.093536 3 1 0 7.839219 0.405147 -2.243952 4 6 0 6.134439 1.306704 -3.143068 5 1 0 5.195534 1.782368 -2.920179 6 6 0 6.415951 0.998618 -4.468163 7 1 0 7.427300 0.762576 -4.742810 8 1 0 5.856807 1.485503 -5.247884 9 6 0 5.697230 -0.882053 -4.619083 10 1 0 5.962355 -1.112414 -5.636097 11 1 0 4.662195 -0.626244 -4.487849 12 6 0 6.365213 -1.527723 -3.586210 13 1 0 7.305175 -2.002136 -3.807320 14 6 0 6.082432 -1.218643 -2.261485 15 1 0 5.070252 -0.983823 -1.988603 16 1 0 6.640263 -1.707323 -1.481863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076080 0.000000 3 H 1.074318 1.801598 0.000000 4 C 1.389508 2.130321 2.127789 0.000000 5 H 2.121414 2.437278 3.056647 1.075862 0.000000 6 C 2.412596 3.378640 2.706477 1.389260 2.121305 7 H 2.706366 3.757620 2.557680 2.127614 3.056590 8 H 3.378924 4.252002 3.757756 2.130563 2.437954 9 C 3.145818 4.035553 3.447644 2.675898 3.199549 10 H 4.034725 4.998414 4.163202 3.478065 4.042770 11 H 3.448786 4.165719 4.023968 2.777089 2.922918 12 C 2.675575 3.477894 2.776749 2.878125 3.573296 13 H 3.196828 4.039892 2.919646 3.572153 4.422677 14 C 2.018977 2.454768 2.392342 2.675307 3.197895 15 H 2.393088 2.545487 3.108314 2.777012 2.921531 16 H 2.455851 2.629327 2.545742 3.478479 4.041526 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075947 1.801158 0.000000 9 C 2.018975 2.390242 2.454827 0.000000 10 H 2.454847 2.541576 2.628882 1.075953 0.000000 11 H 2.390862 3.104775 2.542484 1.074224 1.801458 12 C 2.676343 2.776908 3.478385 1.389215 2.129979 13 H 3.198743 2.921247 4.041858 2.121092 2.437046 14 C 3.145935 3.448314 4.035082 2.412455 3.378417 15 H 3.448071 4.023834 4.164030 2.706082 3.757205 16 H 4.036139 4.165766 4.999085 3.378244 4.251016 11 12 13 14 15 11 H 0.000000 12 C 2.127413 0.000000 13 H 3.056394 1.075866 0.000000 14 C 2.706419 1.389385 2.120983 0.000000 15 H 2.557460 2.127227 3.056071 1.074296 0.000000 16 H 3.757318 2.129832 2.436550 1.076009 1.801435 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 -0.974422 -1.207587 0.257637 2 1 0 -1.296062 -2.127911 -0.197884 3 1 0 -0.820639 -1.279165 1.318479 4 6 0 -1.411983 -0.002238 -0.277534 5 1 0 -1.804278 -0.003639 -1.279323 6 6 0 -0.978351 1.205006 0.255916 7 1 0 -0.824158 1.278512 1.316480 8 1 0 -1.302019 2.124085 -0.200367 9 6 0 0.974662 1.207674 -0.255934 10 1 0 1.296030 2.127207 0.201073 11 1 0 0.821007 1.280860 -1.316590 12 6 0 1.412163 0.001762 0.277251 13 1 0 1.802891 0.001428 1.279657 14 6 0 0.977737 -1.204779 -0.257468 15 1 0 0.825055 -1.276596 -1.318431 16 1 0 1.303333 -2.123801 0.197703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900810 4.0376773 2.4728842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7940395387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000113 -0.000694 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320826 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238047 -0.000063425 0.000042767 2 1 0.000078368 0.000100722 -0.000061665 3 1 -0.000069970 -0.000026340 -0.000026403 4 6 0.000099853 0.000155983 -0.000027509 5 1 -0.000011181 -0.000053684 -0.000008363 6 6 0.000093859 0.000006137 0.000054536 7 1 0.000047570 0.000055617 0.000068552 8 1 -0.000015538 0.000133233 0.000050996 9 6 -0.000094676 -0.000186224 -0.000005374 10 1 -0.000049003 -0.000079427 -0.000035573 11 1 -0.000023614 -0.000028397 0.000016494 12 6 0.000144565 0.000056787 -0.000090740 13 1 -0.000020343 -0.000041650 -0.000030779 14 6 0.000023636 -0.000155087 -0.000003860 15 1 0.000053414 0.000119908 0.000023212 16 1 -0.000018894 0.000005846 0.000033712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238047 RMS 0.000079603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121213 RMS 0.000042007 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07065 0.00499 0.01071 0.01412 0.01569 Eigenvalues --- 0.01698 0.02015 0.02212 0.02583 0.02734 Eigenvalues --- 0.03250 0.03592 0.03879 0.04221 0.04926 Eigenvalues --- 0.05645 0.06087 0.06721 0.07067 0.07456 Eigenvalues --- 0.08120 0.08859 0.09702 0.11206 0.13371 Eigenvalues --- 0.13788 0.13977 0.19124 0.32555 0.35156 Eigenvalues --- 0.37271 0.37714 0.39058 0.39104 0.39701 Eigenvalues --- 0.39818 0.39878 0.39955 0.40422 0.43913 Eigenvalues --- 0.47183 0.53662 Eigenvectors required to have negative eigenvalues: R10 R4 R11 D14 R5 1 -0.48110 0.43078 -0.25153 0.20622 0.19558 D17 D1 D2 R12 R15 1 0.18648 0.18553 0.17768 -0.15728 0.15275 RFO step: Lambda0=2.551968843D-07 Lambda=-2.23394410D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057280 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00009 0.00000 -0.00017 -0.00017 2.03333 R2 2.03017 -0.00006 0.00000 -0.00011 -0.00011 2.03006 R3 2.62579 -0.00011 0.00000 -0.00044 -0.00044 2.62535 R4 3.81531 -0.00002 0.00000 0.00093 0.00093 3.81624 R5 4.63884 0.00005 0.00000 0.00311 0.00311 4.64195 R6 2.03308 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R7 2.62532 -0.00009 0.00000 0.00018 0.00018 2.62550 R8 2.03000 0.00002 0.00000 0.00003 0.00003 2.03004 R9 2.03325 -0.00002 0.00000 -0.00002 -0.00002 2.03323 R10 3.81531 0.00012 0.00000 -0.00034 -0.00034 3.81497 R11 4.63895 0.00005 0.00000 0.00129 0.00129 4.64024 R12 4.96787 0.00010 0.00000 0.00295 0.00295 4.97082 R13 2.03326 0.00000 0.00000 0.00017 0.00017 2.03342 R14 2.02999 0.00002 0.00000 0.00005 0.00005 2.03004 R15 2.62524 0.00000 0.00000 0.00038 0.00038 2.62562 R16 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 R17 2.62556 0.00010 0.00000 -0.00008 -0.00008 2.62548 R18 2.03013 -0.00002 0.00000 -0.00006 -0.00006 2.03007 R19 2.03336 0.00001 0.00000 0.00004 0.00004 2.03340 A1 1.98647 -0.00001 0.00000 -0.00023 -0.00023 1.98624 A2 2.07686 -0.00001 0.00000 0.00000 0.00000 2.07686 A3 2.07509 -0.00002 0.00000 -0.00022 -0.00022 2.07487 A4 1.68466 -0.00007 0.00000 -0.00083 -0.00083 1.68382 A5 1.77727 0.00006 0.00000 0.00018 0.00018 1.77745 A6 2.06273 0.00000 0.00000 0.00013 0.00013 2.06286 A7 2.10323 -0.00002 0.00000 -0.00018 -0.00018 2.10305 A8 2.06291 0.00001 0.00000 -0.00001 -0.00001 2.06290 A9 2.07529 0.00000 0.00000 -0.00044 -0.00044 2.07485 A10 2.07780 -0.00005 0.00000 -0.00108 -0.00108 2.07672 A11 1.77801 0.00005 0.00000 0.00025 0.00025 1.77826 A12 1.98604 0.00003 0.00000 0.00023 0.00023 1.98626 A13 1.68238 0.00002 0.00000 0.00116 0.00116 1.68354 A14 1.20142 0.00003 0.00000 -0.00082 -0.00082 1.20059 A15 1.75419 0.00003 0.00000 0.00075 0.00075 1.75494 A16 1.68307 0.00002 0.00000 0.00047 0.00047 1.68354 A17 1.77848 -0.00005 0.00000 -0.00043 -0.00043 1.77805 A18 1.43463 0.00002 0.00000 0.00052 0.00052 1.43516 A19 2.22363 -0.00006 0.00000 -0.00065 -0.00065 2.22298 A20 1.98655 -0.00002 0.00000 -0.00013 -0.00013 1.98642 A21 2.07690 0.00000 0.00000 -0.00026 -0.00026 2.07665 A22 2.07504 0.00003 0.00000 -0.00003 -0.00003 2.07501 A23 2.06263 0.00001 0.00000 0.00002 0.00002 2.06265 A24 2.10324 -0.00005 0.00000 0.00003 0.00003 2.10327 A25 2.06221 0.00004 0.00000 0.00041 0.00040 2.06261 A26 1.77761 0.00002 0.00000 -0.00025 -0.00025 1.77737 A27 1.68550 -0.00008 0.00000 -0.00194 -0.00194 1.68356 A28 1.75531 0.00000 0.00000 -0.00038 -0.00038 1.75493 A29 2.22289 -0.00001 0.00000 -0.00073 -0.00073 2.22216 A30 1.43759 -0.00006 0.00000 -0.00148 -0.00148 1.43611 A31 1.51960 0.00000 0.00000 -0.00037 -0.00037 1.51924 A32 2.07439 0.00002 0.00000 0.00071 0.00071 2.07510 A33 2.07634 0.00002 0.00000 0.00068 0.00068 2.07703 A34 1.98633 -0.00001 0.00000 0.00001 0.00001 1.98634 D1 -0.31409 -0.00010 0.00000 -0.00160 -0.00160 -0.31569 D2 -3.10143 -0.00007 0.00000 -0.00141 -0.00141 -3.10284 D3 -2.86972 -0.00003 0.00000 -0.00069 -0.00069 -2.87041 D4 0.62612 0.00000 0.00000 -0.00050 -0.00050 0.62562 D5 1.59186 0.00002 0.00000 0.00027 0.00027 1.59213 D6 -1.19548 0.00005 0.00000 0.00046 0.00046 -1.19502 D7 -1.15780 0.00000 0.00000 0.00009 0.00009 -1.15771 D8 3.00714 0.00000 0.00000 0.00002 0.00002 3.00716 D9 0.98645 0.00003 0.00000 0.00060 0.00060 0.98705 D10 0.96085 -0.00002 0.00000 -0.00036 -0.00036 0.96049 D11 -1.15741 -0.00002 0.00000 -0.00043 -0.00043 -1.15784 D12 3.10509 0.00001 0.00000 0.00015 0.00015 3.10525 D13 -0.62545 -0.00006 0.00000 -0.00117 -0.00117 -0.62662 D14 3.10097 -0.00004 0.00000 0.00112 0.00112 3.10210 D15 1.19396 -0.00001 0.00000 0.00022 0.00022 1.19418 D16 2.87043 -0.00003 0.00000 -0.00101 -0.00101 2.86942 D17 0.31367 0.00000 0.00000 0.00128 0.00128 0.31495 D18 -1.59335 0.00002 0.00000 0.00038 0.00038 -1.59297 D19 -2.30044 0.00000 0.00000 -0.00044 -0.00044 -2.30088 D20 1.39760 0.00003 0.00000 0.00192 0.00192 1.39952 D21 -3.10235 -0.00006 0.00000 -0.00046 -0.00046 -3.10281 D22 1.16080 -0.00005 0.00000 -0.00061 -0.00061 1.16019 D23 -0.95760 -0.00007 0.00000 -0.00061 -0.00061 -0.95821 D24 -0.98403 -0.00004 0.00000 -0.00049 -0.00049 -0.98452 D25 -3.00407 -0.00003 0.00000 -0.00064 -0.00064 -3.00471 D26 1.16072 -0.00005 0.00000 -0.00065 -0.00065 1.16007 D27 -2.13180 -0.00001 0.00000 -0.00005 -0.00005 -2.13186 D28 -1.59135 -0.00003 0.00000 -0.00082 -0.00082 -1.59217 D29 1.19335 -0.00001 0.00000 0.00070 0.00070 1.19405 D30 -1.61221 -0.00002 0.00000 -0.00085 -0.00085 -1.61306 D31 1.17249 0.00000 0.00000 0.00066 0.00066 1.17316 D32 0.31562 -0.00003 0.00000 -0.00030 -0.00030 0.31532 D33 3.10032 -0.00001 0.00000 0.00122 0.00122 3.10154 D34 2.87139 -0.00002 0.00000 -0.00110 -0.00110 2.87029 D35 -0.62709 -0.00001 0.00000 0.00041 0.00041 -0.62668 D36 -1.19481 0.00002 0.00000 -0.00015 -0.00015 -1.19496 D37 -1.17500 0.00001 0.00000 -0.00031 -0.00031 -1.17531 D38 0.62776 -0.00006 0.00000 -0.00237 -0.00237 0.62539 D39 -3.10234 0.00000 0.00000 0.00019 0.00019 -3.10215 D40 1.58998 0.00002 0.00000 0.00129 0.00129 1.59126 D41 1.60979 0.00002 0.00000 0.00113 0.00113 1.61091 D42 -2.87064 -0.00005 0.00000 -0.00093 -0.00093 -2.87156 D43 -0.31755 0.00000 0.00000 0.00163 0.00163 -0.31592 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-9.893409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.803774 0.660957 -2.111028 2 1 0 6.541078 0.892407 -1.093593 3 1 0 7.838533 0.404835 -2.244113 4 6 0 6.134230 1.306624 -3.142974 5 1 0 5.195241 1.782256 -2.920426 6 6 0 6.416081 0.998211 -4.468021 7 1 0 7.427828 0.763164 -4.742121 8 1 0 5.857287 1.486322 -5.247214 9 6 0 5.697100 -0.882138 -4.619310 10 1 0 5.961847 -1.113072 -5.636384 11 1 0 4.661975 -0.626678 -4.487872 12 6 0 6.365536 -1.527782 -3.586440 13 1 0 7.305116 -2.002768 -3.807937 14 6 0 6.082536 -1.219301 -2.261664 15 1 0 5.070836 -0.982954 -1.988440 16 1 0 6.640403 -1.707382 -1.481662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074261 1.801337 0.000000 4 C 1.389275 2.130038 2.127398 0.000000 5 H 2.121277 2.437300 3.056417 1.075851 0.000000 6 C 2.412356 3.378400 2.705778 1.389356 2.121374 7 H 2.706019 3.756966 2.556780 2.127444 3.056398 8 H 3.378272 4.251220 3.756802 2.129980 2.437175 9 C 3.146004 4.036334 3.447259 2.676067 3.199541 10 H 4.035363 4.999441 4.163352 3.478756 4.043147 11 H 3.448869 4.166507 4.023556 2.777399 2.923050 12 C 2.675718 3.478853 2.776071 2.878198 3.573446 13 H 3.197854 4.041467 2.920039 3.572846 4.423308 14 C 2.019467 2.456413 2.391998 2.675758 3.198532 15 H 2.391766 2.545455 3.106682 2.775955 2.920695 16 H 2.455976 2.630469 2.545252 3.478563 4.041795 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075938 1.801298 0.000000 9 C 2.018796 2.391134 2.455509 0.000000 10 H 2.455386 2.543436 2.630444 1.076040 0.000000 11 H 2.391139 3.105841 2.543647 1.074253 1.801479 12 C 2.675889 2.777138 3.478693 1.389417 2.130075 13 H 3.198745 2.922009 4.042459 2.121286 2.437038 14 C 3.145890 3.448571 4.035423 2.412619 3.378548 15 H 3.447176 4.023319 4.163584 2.706260 3.757437 16 H 4.035950 4.165840 4.999239 3.378709 4.251512 11 12 13 14 15 11 H 0.000000 12 C 2.127601 0.000000 13 H 3.056491 1.075865 0.000000 14 C 2.706511 1.389345 2.121198 0.000000 15 H 2.557589 2.127602 3.056566 1.074267 0.000000 16 H 3.757579 2.130234 2.437345 1.076030 1.801433 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 -0.977371 -1.205291 0.257353 2 1 0 -1.302363 -2.124737 -0.197349 3 1 0 -0.823140 -1.276987 1.318065 4 6 0 -1.412079 0.000963 -0.277497 5 1 0 -1.804462 0.000784 -1.279240 6 6 0 -0.975254 1.207064 0.256185 7 1 0 -0.821801 1.279792 1.316927 8 1 0 -1.298160 2.126480 -0.199937 9 6 0 0.977431 1.205588 -0.256216 10 1 0 1.301642 2.124425 0.200390 11 1 0 0.824097 1.278859 -1.316942 12 6 0 1.412124 -0.001389 0.277385 13 1 0 1.803675 -0.002239 1.279469 14 6 0 0.975394 -1.207030 -0.257382 15 1 0 0.820763 -1.278728 -1.318041 16 1 0 1.298273 -2.127085 0.197687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902919 4.0370894 2.4727333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7893436253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.000038 0.001150 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321973 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002605 0.000189043 0.000008216 2 1 -0.000011624 -0.000005972 0.000016187 3 1 -0.000022006 -0.000027026 -0.000024383 4 6 0.000058851 0.000069134 0.000056408 5 1 -0.000009993 -0.000029287 -0.000003147 6 6 0.000010741 0.000014796 -0.000021577 7 1 0.000011304 -0.000002910 0.000025671 8 1 -0.000003733 0.000054280 -0.000042555 9 6 0.000036449 -0.000007518 -0.000011819 10 1 -0.000049240 -0.000034506 0.000019560 11 1 0.000000452 -0.000026359 0.000024486 12 6 -0.000029812 -0.000034871 0.000083657 13 1 -0.000013025 -0.000006311 0.000001716 14 6 0.000031967 -0.000122531 -0.000068332 15 1 0.000011078 -0.000008544 -0.000035933 16 1 -0.000018803 -0.000021418 -0.000028155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189043 RMS 0.000044894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109117 RMS 0.000024057 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07210 0.00714 0.00994 0.01216 0.01548 Eigenvalues --- 0.01691 0.02060 0.02256 0.02637 0.02719 Eigenvalues --- 0.03240 0.03634 0.03907 0.04502 0.05100 Eigenvalues --- 0.05681 0.06052 0.06716 0.07072 0.07453 Eigenvalues --- 0.08205 0.08819 0.09487 0.11198 0.13377 Eigenvalues --- 0.13768 0.13956 0.19159 0.32584 0.35262 Eigenvalues --- 0.37275 0.37705 0.39058 0.39105 0.39703 Eigenvalues --- 0.39820 0.39877 0.39955 0.40423 0.44030 Eigenvalues --- 0.47206 0.53643 Eigenvectors required to have negative eigenvalues: R10 R4 R5 R11 D14 1 -0.45486 0.45462 0.24005 -0.23237 0.18810 D17 D2 D1 R3 R7 1 0.17792 0.16821 0.16590 -0.15459 0.15205 RFO step: Lambda0=6.425891607D-08 Lambda=-1.03937599D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069336 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00000 0.00009 0.00009 2.03342 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R3 2.62535 -0.00004 0.00000 -0.00006 -0.00006 2.62529 R4 3.81624 0.00011 0.00000 0.00214 0.00214 3.81838 R5 4.64195 0.00004 0.00000 0.00164 0.00164 4.64358 R6 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.62550 0.00003 0.00000 0.00010 0.00010 2.62560 R8 2.03004 0.00000 0.00000 0.00002 0.00002 2.03006 R9 2.03323 0.00002 0.00000 0.00023 0.00023 2.03346 R10 3.81497 0.00005 0.00000 0.00301 0.00301 3.81798 R11 4.64024 0.00004 0.00000 0.00389 0.00389 4.64413 R12 4.97082 0.00002 0.00000 0.00523 0.00523 4.97605 R13 2.03342 -0.00003 0.00000 -0.00010 -0.00010 2.03332 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R15 2.62562 0.00000 0.00000 -0.00013 -0.00013 2.62549 R16 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R17 2.62548 -0.00010 0.00000 -0.00038 -0.00038 2.62511 R18 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R19 2.03340 -0.00002 0.00000 -0.00010 -0.00010 2.03330 A1 1.98624 0.00000 0.00000 0.00012 0.00012 1.98635 A2 2.07686 0.00003 0.00000 0.00063 0.00063 2.07749 A3 2.07487 0.00000 0.00000 -0.00015 -0.00015 2.07472 A4 1.68382 -0.00003 0.00000 -0.00065 -0.00065 1.68317 A5 1.77745 0.00001 0.00000 -0.00023 -0.00023 1.77722 A6 2.06286 0.00001 0.00000 0.00010 0.00010 2.06295 A7 2.10305 -0.00001 0.00000 0.00004 0.00004 2.10309 A8 2.06290 0.00000 0.00000 0.00000 0.00000 2.06289 A9 2.07485 0.00000 0.00000 -0.00021 -0.00021 2.07464 A10 2.07672 0.00001 0.00000 0.00017 0.00017 2.07689 A11 1.77826 0.00000 0.00000 -0.00039 -0.00039 1.77787 A12 1.98626 0.00000 0.00000 -0.00001 -0.00001 1.98625 A13 1.68354 0.00000 0.00000 -0.00014 -0.00014 1.68340 A14 1.20059 0.00001 0.00000 -0.00030 -0.00030 1.20029 A15 1.75494 0.00001 0.00000 0.00092 0.00092 1.75586 A16 1.68354 0.00000 0.00000 -0.00010 -0.00010 1.68344 A17 1.77805 0.00002 0.00000 -0.00017 -0.00017 1.77788 A18 1.43516 0.00001 0.00000 0.00038 0.00038 1.43553 A19 2.22298 0.00002 0.00000 -0.00057 -0.00057 2.22241 A20 1.98642 0.00000 0.00000 0.00006 0.00006 1.98648 A21 2.07665 -0.00001 0.00000 -0.00003 -0.00003 2.07661 A22 2.07501 -0.00002 0.00000 -0.00039 -0.00039 2.07462 A23 2.06265 0.00000 0.00000 0.00015 0.00015 2.06280 A24 2.10327 -0.00001 0.00000 0.00003 0.00003 2.10330 A25 2.06261 0.00001 0.00000 0.00029 0.00029 2.06290 A26 1.77737 0.00002 0.00000 -0.00009 -0.00009 1.77728 A27 1.68356 -0.00001 0.00000 -0.00021 -0.00021 1.68336 A28 1.75493 0.00002 0.00000 0.00015 0.00015 1.75508 A29 2.22216 0.00002 0.00000 -0.00020 -0.00020 2.22196 A30 1.43611 0.00000 0.00000 0.00039 0.00039 1.43651 A31 1.51924 0.00001 0.00000 -0.00019 -0.00019 1.51905 A32 2.07510 -0.00002 0.00000 -0.00046 -0.00046 2.07464 A33 2.07703 -0.00002 0.00000 0.00019 0.00019 2.07721 A34 1.98634 0.00002 0.00000 0.00036 0.00036 1.98669 D1 -0.31569 0.00002 0.00000 0.00000 0.00000 -0.31568 D2 -3.10284 0.00005 0.00000 -0.00043 -0.00043 -3.10327 D3 -2.87041 -0.00003 0.00000 -0.00112 -0.00112 -2.87154 D4 0.62562 0.00000 0.00000 -0.00155 -0.00155 0.62407 D5 1.59213 0.00000 0.00000 -0.00015 -0.00015 1.59199 D6 -1.19502 0.00003 0.00000 -0.00058 -0.00058 -1.19560 D7 -1.15771 0.00001 0.00000 0.00077 0.00077 -1.15693 D8 3.00716 0.00002 0.00000 0.00135 0.00135 3.00850 D9 0.98705 0.00001 0.00000 0.00100 0.00100 0.98805 D10 0.96049 0.00000 0.00000 0.00035 0.00035 0.96084 D11 -1.15784 0.00002 0.00000 0.00092 0.00092 -1.15691 D12 3.10525 0.00000 0.00000 0.00058 0.00058 3.10582 D13 -0.62662 -0.00001 0.00000 0.00081 0.00081 -0.62581 D14 3.10210 -0.00002 0.00000 0.00091 0.00091 3.10301 D15 1.19418 -0.00001 0.00000 0.00032 0.00032 1.19450 D16 2.86942 0.00002 0.00000 0.00036 0.00036 2.86978 D17 0.31495 0.00001 0.00000 0.00046 0.00046 0.31541 D18 -1.59297 0.00002 0.00000 -0.00013 -0.00012 -1.59309 D19 -2.30088 0.00002 0.00000 0.00056 0.00056 -2.30033 D20 1.39952 0.00001 0.00000 0.00071 0.00071 1.40024 D21 -3.10281 -0.00001 0.00000 -0.00017 -0.00017 -3.10298 D22 1.16019 -0.00002 0.00000 -0.00041 -0.00041 1.15978 D23 -0.95821 -0.00001 0.00000 0.00007 0.00007 -0.95814 D24 -0.98452 -0.00002 0.00000 -0.00054 -0.00054 -0.98506 D25 -3.00471 -0.00002 0.00000 -0.00078 -0.00078 -3.00549 D26 1.16007 -0.00001 0.00000 -0.00029 -0.00029 1.15978 D27 -2.13186 -0.00002 0.00000 -0.00077 -0.00077 -2.13263 D28 -1.59217 0.00000 0.00000 -0.00127 -0.00127 -1.59344 D29 1.19405 0.00000 0.00000 0.00028 0.00028 1.19433 D30 -1.61306 0.00001 0.00000 -0.00113 -0.00113 -1.61419 D31 1.17316 0.00001 0.00000 0.00042 0.00042 1.17358 D32 0.31532 0.00002 0.00000 -0.00027 -0.00027 0.31505 D33 3.10154 0.00002 0.00000 0.00128 0.00128 3.10282 D34 2.87029 -0.00001 0.00000 -0.00090 -0.00090 2.86939 D35 -0.62668 -0.00001 0.00000 0.00064 0.00064 -0.62603 D36 -1.19496 0.00002 0.00000 -0.00049 -0.00049 -1.19545 D37 -1.17531 0.00001 0.00000 -0.00097 -0.00097 -1.17628 D38 0.62539 0.00001 0.00000 -0.00096 -0.00096 0.62443 D39 -3.10215 -0.00001 0.00000 -0.00069 -0.00069 -3.10284 D40 1.59126 0.00002 0.00000 0.00103 0.00103 1.59229 D41 1.61091 0.00001 0.00000 0.00055 0.00055 1.61147 D42 -2.87156 0.00001 0.00000 0.00056 0.00056 -2.87101 D43 -0.31592 -0.00001 0.00000 0.00083 0.00083 -0.31510 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002802 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-4.875449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.803943 0.661681 -2.110988 2 1 0 6.541732 0.892603 -1.093257 3 1 0 7.838471 0.405054 -2.244739 4 6 0 6.134072 1.307108 -3.142830 5 1 0 5.194937 1.782441 -2.920274 6 6 0 6.416213 0.999192 -4.467986 7 1 0 7.428075 0.764174 -4.741736 8 1 0 5.857748 1.487711 -5.247327 9 6 0 5.697133 -0.882825 -4.619311 10 1 0 5.961345 -1.114555 -5.636289 11 1 0 4.662018 -0.627566 -4.487425 12 6 0 6.365750 -1.528005 -3.586362 13 1 0 7.304925 -2.003764 -3.807860 14 6 0 6.082457 -1.219682 -2.261821 15 1 0 5.070651 -0.983093 -1.989378 16 1 0 6.639928 -1.707773 -1.481617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801429 0.000000 4 C 1.389245 2.130435 2.127263 0.000000 5 H 2.121308 2.437962 3.056439 1.075848 0.000000 6 C 2.412402 3.378744 2.705299 1.389407 2.121416 7 H 2.705712 3.756793 2.555853 2.127374 3.056386 8 H 3.378495 4.251856 3.756453 2.130230 2.437491 9 C 3.146778 4.037146 3.447108 2.677073 3.200402 10 H 4.036426 5.000468 4.163583 3.480176 4.044343 11 H 3.449269 4.167087 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574007 13 H 3.199212 4.042335 2.920689 3.574218 4.424388 14 C 2.020599 2.457279 2.392413 2.676473 3.199061 15 H 2.392566 2.546634 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479227 4.042193 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457569 0.000000 10 H 2.457594 2.545810 2.633214 1.075989 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480145 1.389348 2.129950 13 H 3.200519 2.923828 4.044352 2.121308 2.437017 14 C 3.146737 3.449108 4.036547 2.412406 3.378277 15 H 3.447244 4.023166 4.163967 2.705380 3.756406 16 H 4.036843 4.166542 5.000349 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056253 1.075853 0.000000 14 C 2.705838 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437466 1.075976 1.801558 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 -0.977232 -1.205887 0.257379 2 1 0 -1.301169 -2.125986 -0.196868 3 1 0 -0.822401 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206514 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300844 2.125869 -0.199678 9 6 0 0.977432 1.206132 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206273 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300187 -2.126252 0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905362 4.0335724 2.4715644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553912087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000062 -0.000321 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322244 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020517 0.000077695 -0.000010081 2 1 -0.000030212 0.000003020 -0.000048184 3 1 -0.000005321 -0.000004534 -0.000004482 4 6 0.000058739 0.000010541 0.000011934 5 1 -0.000004011 -0.000017483 0.000003349 6 6 -0.000027244 -0.000022845 -0.000005488 7 1 -0.000011238 -0.000032160 0.000013953 8 1 0.000003588 -0.000042848 0.000032223 9 6 0.000002914 0.000030988 0.000019209 10 1 -0.000008460 0.000036156 -0.000019889 11 1 0.000010382 0.000039804 0.000001669 12 6 0.000019764 -0.000064598 -0.000023238 13 1 0.000015649 0.000030549 0.000007206 14 6 -0.000005359 -0.000053606 -0.000013261 15 1 0.000003423 0.000021447 0.000030159 16 1 -0.000002096 -0.000012126 0.000004923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077695 RMS 0.000027088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076492 RMS 0.000016416 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06805 0.00687 0.00980 0.01225 0.01547 Eigenvalues --- 0.01698 0.02084 0.02309 0.02633 0.02718 Eigenvalues --- 0.03261 0.03677 0.04053 0.04507 0.05072 Eigenvalues --- 0.05681 0.06041 0.06717 0.07080 0.07429 Eigenvalues --- 0.08232 0.08779 0.09483 0.11167 0.13385 Eigenvalues --- 0.13768 0.13967 0.19148 0.32594 0.35357 Eigenvalues --- 0.37280 0.37702 0.39058 0.39105 0.39704 Eigenvalues --- 0.39822 0.39877 0.39955 0.40421 0.44114 Eigenvalues --- 0.47213 0.53642 Eigenvectors required to have negative eigenvalues: R4 R10 R5 R11 D14 1 0.47958 -0.42602 0.26939 -0.20552 0.18642 D17 D1 D2 R3 R17 1 0.16864 0.16485 0.15964 -0.15668 -0.15146 RFO step: Lambda0=3.782859739D-08 Lambda=-3.04266615D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031373 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00004 0.00000 -0.00009 -0.00009 2.03332 R2 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R3 2.62529 -0.00008 0.00000 -0.00001 -0.00001 2.62528 R4 3.81838 0.00003 0.00000 -0.00047 -0.00047 3.81790 R5 4.64358 0.00000 0.00000 -0.00034 -0.00034 4.64324 R6 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R7 2.62560 -0.00004 0.00000 -0.00018 -0.00018 2.62541 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 2.03346 -0.00002 0.00000 -0.00010 -0.00010 2.03335 R10 3.81798 -0.00003 0.00000 -0.00017 -0.00017 3.81781 R11 4.64413 -0.00002 0.00000 -0.00065 -0.00065 4.64348 R12 4.97605 -0.00003 0.00000 -0.00182 -0.00182 4.97423 R13 2.03332 0.00001 0.00000 0.00005 0.00005 2.03338 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.62549 0.00002 0.00000 -0.00006 -0.00006 2.62543 R16 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R17 2.62511 0.00002 0.00000 0.00020 0.00020 2.62530 R18 2.02998 0.00001 0.00000 0.00002 0.00002 2.03001 R19 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 A1 1.98635 0.00002 0.00000 0.00014 0.00014 1.98649 A2 2.07749 -0.00002 0.00000 -0.00032 -0.00032 2.07717 A3 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A4 1.68317 -0.00001 0.00000 0.00009 0.00009 1.68326 A5 1.77722 0.00001 0.00000 0.00013 0.00013 1.77735 A6 2.06295 -0.00001 0.00000 -0.00006 -0.00006 2.06290 A7 2.10309 0.00001 0.00000 -0.00004 -0.00004 2.10305 A8 2.06289 -0.00001 0.00000 0.00002 0.00002 2.06292 A9 2.07464 0.00001 0.00000 0.00009 0.00009 2.07473 A10 2.07689 -0.00003 0.00000 0.00000 0.00000 2.07689 A11 1.77787 0.00001 0.00000 -0.00003 -0.00003 1.77785 A12 1.98625 0.00002 0.00000 0.00025 0.00025 1.98650 A13 1.68340 -0.00002 0.00000 -0.00033 -0.00033 1.68307 A14 1.20029 0.00000 0.00000 0.00036 0.00036 1.20065 A15 1.75586 -0.00001 0.00000 -0.00049 -0.00049 1.75538 A16 1.68344 -0.00002 0.00000 -0.00035 -0.00035 1.68309 A17 1.77788 0.00000 0.00000 -0.00010 -0.00010 1.77778 A18 1.43553 -0.00002 0.00000 -0.00027 -0.00027 1.43526 A19 2.22241 0.00000 0.00000 -0.00002 -0.00002 2.22239 A20 1.98648 -0.00001 0.00000 -0.00002 -0.00002 1.98647 A21 2.07661 0.00001 0.00000 0.00035 0.00035 2.07696 A22 2.07462 0.00001 0.00000 0.00018 0.00018 2.07480 A23 2.06280 0.00001 0.00000 0.00005 0.00005 2.06285 A24 2.10330 -0.00003 0.00000 -0.00017 -0.00017 2.10312 A25 2.06290 0.00001 0.00000 -0.00005 -0.00005 2.06285 A26 1.77728 -0.00001 0.00000 0.00007 0.00007 1.77734 A27 1.68336 -0.00001 0.00000 -0.00010 -0.00010 1.68326 A28 1.75508 0.00001 0.00000 0.00016 0.00016 1.75524 A29 2.22196 -0.00002 0.00000 0.00007 0.00007 2.22202 A30 1.43651 -0.00002 0.00000 -0.00032 -0.00032 1.43619 A31 1.51905 0.00002 0.00000 0.00032 0.00032 1.51937 A32 2.07464 0.00002 0.00000 0.00016 0.00016 2.07479 A33 2.07721 0.00000 0.00000 -0.00009 -0.00009 2.07712 A34 1.98669 -0.00001 0.00000 -0.00014 -0.00014 1.98655 D1 -0.31568 0.00001 0.00000 -0.00013 -0.00013 -0.31581 D2 -3.10327 0.00002 0.00000 0.00010 0.00010 -3.10317 D3 -2.87154 0.00000 0.00000 0.00012 0.00012 -2.87142 D4 0.62407 0.00001 0.00000 0.00035 0.00035 0.62441 D5 1.59199 0.00000 0.00000 -0.00007 -0.00007 1.59191 D6 -1.19560 0.00001 0.00000 0.00016 0.00016 -1.19544 D7 -1.15693 0.00000 0.00000 -0.00028 -0.00028 -1.15721 D8 3.00850 -0.00001 0.00000 -0.00043 -0.00043 3.00807 D9 0.98805 0.00000 0.00000 -0.00029 -0.00029 0.98776 D10 0.96084 0.00000 0.00000 -0.00020 -0.00020 0.96064 D11 -1.15691 -0.00001 0.00000 -0.00035 -0.00035 -1.15726 D12 3.10582 0.00000 0.00000 -0.00021 -0.00021 3.10561 D13 -0.62581 0.00001 0.00000 0.00043 0.00043 -0.62538 D14 3.10301 0.00001 0.00000 -0.00028 -0.00028 3.10273 D15 1.19450 0.00000 0.00000 0.00006 0.00006 1.19456 D16 2.86978 0.00002 0.00000 0.00068 0.00068 2.87046 D17 0.31541 0.00001 0.00000 -0.00004 -0.00004 0.31538 D18 -1.59309 0.00001 0.00000 0.00030 0.00030 -1.59279 D19 -2.30033 -0.00002 0.00000 0.00018 0.00018 -2.30015 D20 1.40024 -0.00002 0.00000 -0.00045 -0.00045 1.39978 D21 -3.10298 -0.00002 0.00000 -0.00057 -0.00057 -3.10355 D22 1.15978 0.00000 0.00000 -0.00035 -0.00035 1.15942 D23 -0.95814 -0.00001 0.00000 -0.00040 -0.00040 -0.95855 D24 -0.98506 -0.00001 0.00000 -0.00058 -0.00058 -0.98564 D25 -3.00549 0.00000 0.00000 -0.00037 -0.00037 -3.00585 D26 1.15978 -0.00001 0.00000 -0.00042 -0.00042 1.15936 D27 -2.13263 0.00001 0.00000 -0.00024 -0.00024 -2.13287 D28 -1.59344 0.00002 0.00000 0.00073 0.00073 -1.59271 D29 1.19433 0.00000 0.00000 0.00018 0.00018 1.19450 D30 -1.61419 0.00001 0.00000 0.00088 0.00088 -1.61330 D31 1.17358 0.00000 0.00000 0.00034 0.00034 1.17391 D32 0.31505 0.00001 0.00000 0.00022 0.00022 0.31527 D33 3.10282 0.00000 0.00000 -0.00033 -0.00033 3.10248 D34 2.86939 0.00003 0.00000 0.00114 0.00114 2.87053 D35 -0.62603 0.00002 0.00000 0.00059 0.00059 -0.62544 D36 -1.19545 0.00001 0.00000 0.00003 0.00003 -1.19542 D37 -1.17628 0.00002 0.00000 0.00029 0.00029 -1.17599 D38 0.62443 0.00000 0.00000 0.00001 0.00001 0.62445 D39 -3.10284 0.00001 0.00000 -0.00017 -0.00017 -3.10301 D40 1.59229 0.00000 0.00000 -0.00050 -0.00050 1.59180 D41 1.61147 0.00001 0.00000 -0.00024 -0.00024 1.61122 D42 -2.87101 -0.00001 0.00000 -0.00052 -0.00052 -2.87153 D43 -0.31510 0.00000 0.00000 -0.00070 -0.00070 -0.31580 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.332178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(2,14) 2.4573 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0761 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(8,9) 2.4576 -DE/DX = 0.0 ! ! R12 R(8,10) 2.6332 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3891 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8098 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0314 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8729 -DE/DX = 0.0 ! ! A4 A(3,1,14) 96.4387 -DE/DX = 0.0 ! ! A5 A(4,1,14) 101.8271 -DE/DX = 0.0 ! ! A6 A(1,4,5) 118.1986 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.4983 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.1952 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.8682 -DE/DX = 0.0 ! ! A10 A(4,6,8) 118.9968 -DE/DX = 0.0 ! ! A11 A(4,6,9) 101.8647 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.8037 -DE/DX = 0.0 ! ! A13 A(7,6,9) 96.4516 -DE/DX = 0.0 ! ! A14 A(6,8,10) 68.7715 -DE/DX = 0.0 ! ! A15 A(6,9,10) 100.6035 -DE/DX = 0.0 ! ! A16 A(6,9,11) 96.4541 -DE/DX = 0.0 ! ! A17 A(6,9,12) 101.865 -DE/DX = 0.0 ! ! A18 A(8,9,11) 82.2498 -DE/DX = 0.0 ! ! A19 A(8,9,12) 127.3347 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8171 -DE/DX = 0.0 ! ! A21 A(10,9,12) 118.9812 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8671 -DE/DX = 0.0 ! ! A23 A(9,12,13) 118.1897 -DE/DX = 0.0 ! ! A24 A(9,12,14) 120.5101 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1956 -DE/DX = 0.0 ! ! A26 A(1,14,12) 101.8304 -DE/DX = 0.0 ! ! A27 A(1,14,15) 96.4491 -DE/DX = 0.0 ! ! A28 A(1,14,16) 100.5587 -DE/DX = 0.0 ! ! A29 A(2,14,12) 127.3088 -DE/DX = 0.0 ! ! A30 A(2,14,15) 82.3058 -DE/DX = 0.0 ! ! A31 A(2,14,16) 87.035 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.8679 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.0156 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.829 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.0873 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.8041 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -164.5268 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 35.7564 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2141 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.5027 -DE/DX = 0.0 ! ! D7 D(3,1,14,12) -66.2875 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 172.3744 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 56.6111 -DE/DX = 0.0 ! ! D10 D(4,1,14,12) 55.0519 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -66.2862 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 177.9505 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -35.8562 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 177.7892 -DE/DX = 0.0 ! ! D15 D(1,4,6,9) 68.4399 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) 164.4263 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) 18.0717 -DE/DX = 0.0 ! ! D18 D(5,4,6,9) -91.2776 -DE/DX = 0.0 ! ! D19 D(4,6,8,10) -131.799 -DE/DX = 0.0 ! ! D20 D(7,6,8,10) 80.2276 -DE/DX = 0.0 ! ! D21 D(4,6,9,10) -177.7879 -DE/DX = 0.0 ! ! D22 D(4,6,9,11) 66.4503 -DE/DX = 0.0 ! ! D23 D(4,6,9,12) -54.8976 -DE/DX = 0.0 ! ! D24 D(7,6,9,10) -56.4398 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) -172.2016 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) 66.4505 -DE/DX = 0.0 ! ! D27 D(6,8,9,10) -122.1908 -DE/DX = 0.0 ! ! D28 D(6,9,12,13) -91.2972 -DE/DX = 0.0 ! ! D29 D(6,9,12,14) 68.4299 -DE/DX = 0.0 ! ! D30 D(8,9,12,13) -92.4862 -DE/DX = 0.0 ! ! D31 D(8,9,12,14) 67.241 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) 18.0512 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) 177.7783 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) 164.4039 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -35.869 -DE/DX = 0.0 ! ! D36 D(9,12,14,1) -68.4943 -DE/DX = 0.0 ! ! D37 D(9,12,14,2) -67.3958 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7774 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7796 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2317 -DE/DX = 0.0 ! ! D41 D(13,12,14,2) 92.3302 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -164.4966 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -18.0536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.803943 0.661681 -2.110988 2 1 0 6.541732 0.892603 -1.093257 3 1 0 7.838471 0.405054 -2.244739 4 6 0 6.134072 1.307108 -3.142830 5 1 0 5.194937 1.782441 -2.920274 6 6 0 6.416213 0.999192 -4.467986 7 1 0 7.428075 0.764174 -4.741736 8 1 0 5.857748 1.487711 -5.247327 9 6 0 5.697133 -0.882825 -4.619311 10 1 0 5.961345 -1.114555 -5.636289 11 1 0 4.662018 -0.627566 -4.487425 12 6 0 6.365750 -1.528005 -3.586362 13 1 0 7.304925 -2.003764 -3.807860 14 6 0 6.082457 -1.219682 -2.261821 15 1 0 5.070651 -0.983093 -1.989378 16 1 0 6.639928 -1.707773 -1.481617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801429 0.000000 4 C 1.389245 2.130435 2.127263 0.000000 5 H 2.121308 2.437962 3.056439 1.075848 0.000000 6 C 2.412402 3.378744 2.705299 1.389407 2.121416 7 H 2.705712 3.756793 2.555853 2.127374 3.056386 8 H 3.378495 4.251856 3.756453 2.130230 2.437491 9 C 3.146778 4.037146 3.447108 2.677073 3.200402 10 H 4.036426 5.000468 4.163583 3.480176 4.044343 11 H 3.449269 4.167087 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574007 13 H 3.199212 4.042335 2.920689 3.574218 4.424388 14 C 2.020599 2.457279 2.392413 2.676473 3.199061 15 H 2.392566 2.546634 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479227 4.042193 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457569 0.000000 10 H 2.457594 2.545810 2.633214 1.075989 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480145 1.389348 2.129950 13 H 3.200519 2.923828 4.044352 2.121308 2.437017 14 C 3.146737 3.449108 4.036547 2.412406 3.378277 15 H 3.447244 4.023166 4.163967 2.705380 3.756406 16 H 4.036843 4.166542 5.000349 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056253 1.075853 0.000000 14 C 2.705838 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437466 1.075976 1.801558 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 -0.977232 -1.205887 0.257379 2 1 0 -1.301169 -2.125986 -0.196868 3 1 0 -0.822401 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206514 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300844 2.125869 -0.199678 9 6 0 0.977432 1.206132 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206273 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300187 -2.126252 0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905362 4.0335724 2.4715644 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20677 0.28002 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34111 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06963 1.07131 Alpha virt. eigenvalues -- 1.07487 1.09169 1.12140 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40626 1.41950 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48856 1.61266 1.62727 1.67680 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00057 2.28229 2.30812 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373159 0.387630 0.397091 0.438583 -0.042366 -0.112844 2 H 0.387630 0.471700 -0.024086 -0.044439 -0.002373 0.003381 3 H 0.397091 -0.024086 0.474396 -0.049740 0.002274 0.000555 4 C 0.438583 -0.044439 -0.049740 5.303787 0.407677 0.438334 5 H -0.042366 -0.002373 0.002274 0.407677 0.468684 -0.042351 6 C -0.112844 0.003381 0.000555 0.438334 -0.042351 5.372870 7 H 0.000551 -0.000042 0.001855 -0.049728 0.002273 0.397069 8 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.387633 9 C -0.018433 0.000187 0.000462 -0.055771 0.000222 0.093567 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010537 11 H 0.000459 -0.000011 -0.000005 -0.006376 0.000395 -0.020998 12 C -0.055843 0.001083 -0.006401 -0.052671 0.000010 -0.055775 13 H 0.000212 -0.000016 0.000399 0.000010 0.000004 0.000221 14 C 0.093113 -0.010534 -0.020994 -0.055844 0.000211 -0.018436 15 H -0.020986 -0.000561 0.000958 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000293 -0.000560 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000551 0.003386 -0.018433 0.000187 0.000459 -0.055843 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001855 -0.000042 0.000462 -0.000011 -0.000005 -0.006401 4 C -0.049728 -0.044485 -0.055771 0.001083 -0.006376 -0.052671 5 H 0.002273 -0.002381 0.000222 -0.000016 0.000395 0.000010 6 C 0.397069 0.387633 0.093567 -0.010537 -0.020998 -0.055775 7 H 0.474442 -0.024098 -0.020996 -0.000562 0.000957 -0.006373 8 H -0.024098 0.471844 -0.010539 -0.000291 -0.000563 0.001083 9 C -0.020996 -0.010539 5.372908 0.387646 0.397079 0.438302 10 H -0.000562 -0.000291 0.387646 0.471843 -0.024083 -0.044519 11 H 0.000957 -0.000563 0.397079 -0.024083 0.474430 -0.049737 12 C -0.006373 0.001083 0.438302 -0.044519 -0.049737 5.303885 13 H 0.000394 -0.000016 -0.042365 -0.002384 0.002274 0.407695 14 C 0.000459 0.000187 -0.112834 0.003388 0.000554 0.438540 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001855 -0.049760 16 H -0.000011 0.000000 0.003383 -0.000062 -0.000042 -0.044479 13 14 15 16 1 C 0.000212 0.093113 -0.020986 -0.010540 2 H -0.000016 -0.010534 -0.000561 -0.000293 3 H 0.000399 -0.020994 0.000958 -0.000560 4 C 0.000010 -0.055844 -0.006405 0.001084 5 H 0.000004 0.000211 0.000399 -0.000016 6 C 0.000221 -0.018436 0.000461 0.000187 7 H 0.000394 0.000459 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042365 -0.112834 0.000556 0.003383 10 H -0.002384 0.003388 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001855 -0.000042 12 C 0.407695 0.438540 -0.049760 -0.044479 13 H 0.468711 -0.042380 0.002275 -0.002376 14 C -0.042380 5.373226 0.397109 0.387644 15 H 0.002275 0.397109 0.474367 -0.024063 16 H -0.002376 0.387644 -0.024063 0.471697 Mulliken charges: 1 1 C -0.433357 2 H 0.218438 3 H 0.223849 4 C -0.225099 5 H 0.207354 6 C -0.433339 7 H 0.223813 8 H 0.218353 9 C -0.433375 10 H 0.218359 11 H 0.223812 12 C -0.225040 13 H 0.207342 14 C -0.433410 15 H 0.223851 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008929 4 C -0.017744 6 C 0.008827 9 C 0.008796 12 C -0.017697 14 C 0.008890 Electronic spatial extent (au): = 569.9084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0018 Z= 0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3699 YY= -35.6428 ZZ= -36.8771 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3205 ZZ= 2.0862 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0189 ZZZ= -0.0013 XYY= -0.0017 XXY= 0.0031 XXZ= 0.0009 XZZ= 0.0009 YZZ= 0.0040 YYZ= 0.0025 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6386 YYYY= -308.2336 ZZZZ= -86.4986 XXXY= 0.0152 XXXZ= 13.2406 YYYX= 0.0060 YYYZ= -0.0043 ZZZX= 2.6498 ZZZY= -0.0007 XXYY= -111.4750 XXZZ= -73.4600 YYZZ= -68.8288 XXYZ= -0.0009 YYXZ= 4.0216 ZZXY= 0.0000 N-N= 2.317553912087D+02 E-N=-1.001851479460D+03 KE= 2.312262665114D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|WD812|08-Nov-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||opt=ts||0 ,1|C,6.8039433966,0.6616811608,-2.1109884644|H,6.5417322705,0.89260273 97,-1.0932569439|H,7.8384713029,0.4050535732,-2.2447390751|C,6.1340722 059,1.3071078681,-3.1428302077|H,5.1949369759,1.7824410245,-2.92027379 02|C,6.4162131339,0.9991919959,-4.4679856951|H,7.4280748469,0.76417422 2,-4.7417357077|H,5.8577484015,1.487710731,-5.2473267508|C,5.697133405 ,-0.8828254063,-4.6193106858|H,5.9613454269,-1.114555416,-5.6362894043 |H,4.6620183328,-0.6275663346,-4.487425254|C,6.3657496875,-1.528005089 1,-3.5863617869|H,7.3049250484,-2.0037642726,-3.8078602493|C,6.0824572 066,-1.2196815613,-2.2618209278|H,5.0706506075,-0.9830925374,-1.989377 662|H,6.6399277514,-1.7077726978,-1.481617395||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.6193222|RMSD=9.718e-009|RMSF=2.709e-005|Dipole=0.0 001801,-0.0002135,0.0006835|Quadrupole=1.1789351,-3.586167,2.4072319,- 2.0705437,-0.0844237,-0.5263622|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 13:19:38 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" ------ opt=ts ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,6.8039433966,0.6616811608,-2.1109884644 H,0,6.5417322705,0.8926027397,-1.0932569439 H,0,7.8384713029,0.4050535732,-2.2447390751 C,0,6.1340722059,1.3071078681,-3.1428302077 H,0,5.1949369759,1.7824410245,-2.9202737902 C,0,6.4162131339,0.9991919959,-4.4679856951 H,0,7.4280748469,0.764174222,-4.7417357077 H,0,5.8577484015,1.487710731,-5.2473267508 C,0,5.697133405,-0.8828254063,-4.6193106858 H,0,5.9613454269,-1.114555416,-5.6362894043 H,0,4.6620183328,-0.6275663346,-4.487425254 C,0,6.3657496875,-1.5280050891,-3.5863617869 H,0,7.3049250484,-2.0037642726,-3.8078602493 C,0,6.0824572066,-1.2196815613,-2.2618209278 H,0,5.0706506075,-0.9830925374,-1.989377662 H,0,6.6399277514,-1.7077726978,-1.481617395 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.4573 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.4576 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.6332 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3891 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0314 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8729 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 96.4387 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 101.8271 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 118.1986 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.4983 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.1952 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.8682 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 118.9968 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 101.8647 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.8037 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 96.4516 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 68.7715 calculate D2E/DX2 analytically ! ! A15 A(6,9,10) 100.6035 calculate D2E/DX2 analytically ! ! A16 A(6,9,11) 96.4541 calculate D2E/DX2 analytically ! ! A17 A(6,9,12) 101.865 calculate D2E/DX2 analytically ! ! A18 A(8,9,11) 82.2498 calculate D2E/DX2 analytically ! ! A19 A(8,9,12) 127.3347 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.8171 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 118.9812 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.8671 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 118.1897 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 120.5101 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.1956 calculate D2E/DX2 analytically ! ! A26 A(1,14,12) 101.8304 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 96.4491 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 100.5587 calculate D2E/DX2 analytically ! ! A29 A(2,14,12) 127.3088 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 82.3058 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 87.035 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 118.8679 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 119.0156 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.829 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.0873 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.8041 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -164.5268 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 35.7564 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2141 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.5027 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,12) -66.2875 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 172.3744 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 56.6111 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,12) 55.0519 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -66.2862 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 177.9505 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -35.8562 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 177.7892 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,9) 68.4399 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 164.4263 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 18.0717 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,9) -91.2776 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) -131.799 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,10) 80.2276 calculate D2E/DX2 analytically ! ! D21 D(4,6,9,10) -177.7879 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,11) 66.4503 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,12) -54.8976 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,10) -56.4398 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) -172.2016 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) 66.4505 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,10) -122.1908 calculate D2E/DX2 analytically ! ! D28 D(6,9,12,13) -91.2972 calculate D2E/DX2 analytically ! ! D29 D(6,9,12,14) 68.4299 calculate D2E/DX2 analytically ! ! D30 D(8,9,12,13) -92.4862 calculate D2E/DX2 analytically ! ! D31 D(8,9,12,14) 67.241 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 18.0512 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) 177.7783 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 164.4039 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -35.869 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,1) -68.4943 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,2) -67.3958 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7774 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7796 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2317 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,2) 92.3302 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -164.4966 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -18.0536 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 6.803943 0.661681 -2.110988 2 1 0 6.541732 0.892603 -1.093257 3 1 0 7.838471 0.405054 -2.244739 4 6 0 6.134072 1.307108 -3.142830 5 1 0 5.194937 1.782441 -2.920274 6 6 0 6.416213 0.999192 -4.467986 7 1 0 7.428075 0.764174 -4.741736 8 1 0 5.857748 1.487711 -5.247327 9 6 0 5.697133 -0.882825 -4.619311 10 1 0 5.961345 -1.114555 -5.636289 11 1 0 4.662018 -0.627566 -4.487425 12 6 0 6.365750 -1.528005 -3.586362 13 1 0 7.304925 -2.003764 -3.807860 14 6 0 6.082457 -1.219682 -2.261821 15 1 0 5.070651 -0.983093 -1.989378 16 1 0 6.639928 -1.707773 -1.481617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074242 1.801429 0.000000 4 C 1.389245 2.130435 2.127263 0.000000 5 H 2.121308 2.437962 3.056439 1.075848 0.000000 6 C 2.412402 3.378744 2.705299 1.389407 2.121416 7 H 2.705712 3.756793 2.555853 2.127374 3.056386 8 H 3.378495 4.251856 3.756453 2.130230 2.437491 9 C 3.146778 4.037146 3.447108 2.677073 3.200402 10 H 4.036426 5.000468 4.163583 3.480176 4.044343 11 H 3.449269 4.167087 4.023158 2.778101 2.923714 12 C 2.676465 3.479351 2.775892 2.878934 3.574007 13 H 3.199212 4.042335 2.920689 3.574218 4.424388 14 C 2.020599 2.457279 2.392413 2.676473 3.199061 15 H 2.392566 2.546634 3.106926 2.776029 2.920649 16 H 2.457096 2.631049 2.546153 3.479227 4.042193 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076060 1.801403 0.000000 9 C 2.020387 2.392437 2.457569 0.000000 10 H 2.457594 2.545810 2.633214 1.075989 0.000000 11 H 2.392472 3.106877 2.545902 1.074251 1.801471 12 C 2.677038 2.778041 3.480145 1.389348 2.129950 13 H 3.200519 2.923828 4.044352 2.121308 2.437017 14 C 3.146737 3.449108 4.036547 2.412406 3.378277 15 H 3.447244 4.023166 4.163967 2.705380 3.756406 16 H 4.036843 4.166542 5.000349 3.378538 4.251315 11 12 13 14 15 11 H 0.000000 12 C 2.127300 0.000000 13 H 3.056253 1.075853 0.000000 14 C 2.705838 1.389146 2.121191 0.000000 15 H 2.556095 2.127104 3.056245 1.074222 0.000000 16 H 3.756841 2.130127 2.437466 1.075976 1.801558 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 -0.977232 -1.205887 0.257379 2 1 0 -1.301169 -2.125986 -0.196868 3 1 0 -0.822401 -1.276864 1.318032 4 6 0 -1.412440 0.000000 -0.277812 5 1 0 -1.804464 -0.000465 -1.279693 6 6 0 -0.976940 1.206514 0.256149 7 1 0 -0.823673 1.278989 1.316948 8 1 0 -1.300844 2.125869 -0.199678 9 6 0 0.977432 1.206132 -0.256096 10 1 0 1.301852 2.125062 0.200054 11 1 0 0.824246 1.278834 -1.316880 12 6 0 1.412400 -0.000601 0.277650 13 1 0 1.804709 -0.001236 1.279425 14 6 0 0.976700 -1.206273 -0.257370 15 1 0 0.822039 -1.277260 -1.318027 16 1 0 1.300187 -2.126252 0.197294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905362 4.0335724 2.4715644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7553912087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Chair&Boat\b)opt=ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322244 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.78D-10 9.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.36D-10 2.78D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.39D-12 5.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-14 7.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.90D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95520 -0.87203 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50792 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28103 Alpha virt. eigenvalues -- 0.14413 0.20677 0.28002 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34111 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41864 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88842 0.89366 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98265 1.06963 1.07131 Alpha virt. eigenvalues -- 1.07487 1.09169 1.12140 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29579 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40626 1.41950 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48856 1.61266 1.62727 1.67680 Alpha virt. eigenvalues -- 1.77725 1.95838 2.00057 2.28229 2.30812 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373159 0.387630 0.397091 0.438583 -0.042366 -0.112844 2 H 0.387630 0.471700 -0.024086 -0.044439 -0.002373 0.003381 3 H 0.397091 -0.024086 0.474396 -0.049740 0.002274 0.000555 4 C 0.438583 -0.044439 -0.049740 5.303787 0.407677 0.438334 5 H -0.042366 -0.002373 0.002274 0.407677 0.468684 -0.042351 6 C -0.112844 0.003381 0.000555 0.438334 -0.042351 5.372870 7 H 0.000551 -0.000042 0.001855 -0.049728 0.002273 0.397069 8 H 0.003386 -0.000062 -0.000042 -0.044485 -0.002381 0.387633 9 C -0.018433 0.000187 0.000462 -0.055771 0.000222 0.093567 10 H 0.000187 0.000000 -0.000011 0.001083 -0.000016 -0.010537 11 H 0.000459 -0.000011 -0.000005 -0.006376 0.000395 -0.020998 12 C -0.055843 0.001083 -0.006401 -0.052671 0.000010 -0.055775 13 H 0.000212 -0.000016 0.000399 0.000010 0.000004 0.000221 14 C 0.093113 -0.010534 -0.020994 -0.055844 0.000211 -0.018436 15 H -0.020986 -0.000561 0.000958 -0.006405 0.000399 0.000461 16 H -0.010540 -0.000293 -0.000560 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000551 0.003386 -0.018433 0.000187 0.000459 -0.055843 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001083 3 H 0.001855 -0.000042 0.000462 -0.000011 -0.000005 -0.006401 4 C -0.049728 -0.044485 -0.055771 0.001083 -0.006376 -0.052671 5 H 0.002273 -0.002381 0.000222 -0.000016 0.000395 0.000010 6 C 0.397069 0.387633 0.093567 -0.010537 -0.020998 -0.055775 7 H 0.474442 -0.024098 -0.020996 -0.000562 0.000957 -0.006373 8 H -0.024098 0.471844 -0.010539 -0.000291 -0.000563 0.001083 9 C -0.020996 -0.010539 5.372908 0.387646 0.397079 0.438302 10 H -0.000562 -0.000291 0.387646 0.471843 -0.024083 -0.044519 11 H 0.000957 -0.000563 0.397079 -0.024083 0.474430 -0.049737 12 C -0.006373 0.001083 0.438302 -0.044519 -0.049737 5.303885 13 H 0.000394 -0.000016 -0.042365 -0.002384 0.002274 0.407695 14 C 0.000459 0.000187 -0.112834 0.003388 0.000554 0.438540 15 H -0.000005 -0.000011 0.000556 -0.000042 0.001855 -0.049760 16 H -0.000011 0.000000 0.003383 -0.000062 -0.000042 -0.044479 13 14 15 16 1 C 0.000212 0.093113 -0.020986 -0.010540 2 H -0.000016 -0.010534 -0.000561 -0.000293 3 H 0.000399 -0.020994 0.000958 -0.000560 4 C 0.000010 -0.055844 -0.006405 0.001084 5 H 0.000004 0.000211 0.000399 -0.000016 6 C 0.000221 -0.018436 0.000461 0.000187 7 H 0.000394 0.000459 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042365 -0.112834 0.000556 0.003383 10 H -0.002384 0.003388 -0.000042 -0.000062 11 H 0.002274 0.000554 0.001855 -0.000042 12 C 0.407695 0.438540 -0.049760 -0.044479 13 H 0.468711 -0.042380 0.002275 -0.002376 14 C -0.042380 5.373226 0.397109 0.387644 15 H 0.002275 0.397109 0.474367 -0.024063 16 H -0.002376 0.387644 -0.024063 0.471697 Mulliken charges: 1 1 C -0.433357 2 H 0.218438 3 H 0.223849 4 C -0.225099 5 H 0.207354 6 C -0.433339 7 H 0.223813 8 H 0.218353 9 C -0.433375 10 H 0.218359 11 H 0.223812 12 C -0.225040 13 H 0.207342 14 C -0.433410 15 H 0.223851 16 H 0.218449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008929 4 C -0.017744 6 C 0.008827 9 C 0.008796 12 C -0.017697 14 C 0.008890 APT charges: 1 1 C 0.084241 2 H 0.018119 3 H -0.009732 4 C -0.212532 5 H 0.027463 6 C 0.084332 7 H -0.009778 8 H 0.017921 9 C 0.084328 10 H 0.017909 11 H -0.009770 12 C -0.212492 13 H 0.027417 14 C 0.084168 15 H -0.009715 16 H 0.018122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092628 4 C -0.185069 6 C 0.092475 9 C 0.092468 12 C -0.185075 14 C 0.092574 Electronic spatial extent (au): = 569.9084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0018 Z= 0.0002 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3699 YY= -35.6428 ZZ= -36.8771 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4066 YY= 3.3205 ZZ= 2.0862 XY= 0.0022 XZ= 2.0242 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0189 ZZZ= -0.0013 XYY= -0.0017 XXY= 0.0031 XXZ= 0.0009 XZZ= 0.0009 YZZ= 0.0040 YYZ= 0.0025 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6386 YYYY= -308.2336 ZZZZ= -86.4986 XXXY= 0.0152 XXXZ= 13.2406 YYYX= 0.0060 YYYZ= -0.0043 ZZZX= 2.6498 ZZZY= -0.0007 XXYY= -111.4750 XXZZ= -73.4600 YYZZ= -68.8288 XXYZ= -0.0009 YYXZ= 4.0216 ZZXY= 0.0000 N-N= 2.317553912087D+02 E-N=-1.001851479858D+03 KE= 2.312262666401D+02 Exact polarizability: 64.164 0.002 70.944 5.803 -0.002 49.764 Approx polarizability: 63.864 0.002 69.194 7.399 -0.002 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9718 -0.0007 -0.0003 0.0002 2.9479 3.8327 Low frequencies --- 5.1375 209.6409 395.9239 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0438642 2.5588354 0.4524399 Diagonal vibrational hyperpolarizability: 0.0091176 0.0838403 0.0039568 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9718 209.6406 395.9239 Red. masses -- 9.8860 2.2191 6.7665 Frc consts -- 3.8972 0.0575 0.6249 IR Inten -- 5.8531 1.5768 0.0000 Raman Activ -- 0.0004 0.0000 16.9227 Depolar (P) -- 0.2537 0.2924 0.3841 Depolar (U) -- 0.4048 0.4525 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 4 5 6 A A A Frequencies -- 419.1886 422.0120 497.0891 Red. masses -- 4.3752 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0010 6.3526 0.0000 Raman Activ -- 17.2161 0.0037 3.8887 Depolar (P) -- 0.7500 0.7452 0.5421 Depolar (U) -- 0.8571 0.8540 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.35 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.35 -0.08 8 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.03 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1107 574.7956 876.1886 Red. masses -- 1.5774 2.6366 1.6009 Frc consts -- 0.2592 0.5132 0.7241 IR Inten -- 1.2970 0.0000 170.2744 Raman Activ -- 0.0001 36.2038 0.0832 Depolar (P) -- 0.6905 0.7495 0.7249 Depolar (U) -- 0.8169 0.8568 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.00 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.33 -0.03 -0.10 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.29 0.00 -0.16 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.33 0.03 -0.10 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.39 -0.03 -0.13 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.15 -0.04 0.04 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.37 0.00 -0.19 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.15 0.04 0.04 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.39 0.03 -0.13 10 11 12 A A A Frequencies -- 876.6172 905.2501 909.6265 Red. masses -- 1.3929 1.1816 1.1447 Frc consts -- 0.6306 0.5705 0.5580 IR Inten -- 1.4598 30.2530 0.0014 Raman Activ -- 9.6648 0.0002 0.7398 Depolar (P) -- 0.7224 0.5561 0.7500 Depolar (U) -- 0.8388 0.7147 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.34 -0.02 0.17 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.15 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.44 0.00 0.18 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 -0.34 0.02 0.17 0.42 0.02 -0.17 -0.21 0.11 0.25 9 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.27 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.39 0.00 -0.14 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.12 0.05 0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1497 1087.1456 1097.0666 Red. masses -- 1.2973 1.9471 1.2730 Frc consts -- 0.7939 1.3559 0.9027 IR Inten -- 3.4864 0.0006 38.3787 Raman Activ -- 0.0000 36.3977 0.0009 Depolar (P) -- 0.2268 0.1281 0.2633 Depolar (U) -- 0.3697 0.2271 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.02 -0.15 0.22 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.03 0.09 -0.01 -0.24 0.08 0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.21 16 17 18 A A A Frequencies -- 1107.4271 1135.3193 1137.2714 Red. masses -- 1.0524 1.7035 1.0261 Frc consts -- 0.7605 1.2937 0.7820 IR Inten -- 0.0042 4.3010 2.7805 Raman Activ -- 3.5600 0.0001 0.0001 Depolar (P) -- 0.7500 0.3734 0.2633 Depolar (U) -- 0.8571 0.5438 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 -0.22 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 8 1 0.25 0.16 0.10 -0.31 -0.27 -0.09 0.24 0.12 0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.25 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 11 1 -0.22 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9303 1221.9151 1247.3570 Red. masses -- 1.2573 1.1710 1.2331 Frc consts -- 1.0053 1.0301 1.1304 IR Inten -- 0.0001 0.0000 0.0002 Raman Activ -- 20.9979 12.6364 7.7151 Depolar (P) -- 0.6647 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1373 1367.7975 1391.5578 Red. masses -- 1.3423 1.4595 1.8718 Frc consts -- 1.2698 1.6088 2.1356 IR Inten -- 6.1723 2.9484 0.0001 Raman Activ -- 0.0001 0.0006 23.8851 Depolar (P) -- 0.7399 0.6227 0.2108 Depolar (U) -- 0.8505 0.7675 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8340 1414.4215 1575.2106 Red. masses -- 1.3661 1.9608 1.4009 Frc consts -- 1.6044 2.3112 2.0480 IR Inten -- 0.0014 1.1705 4.9152 Raman Activ -- 26.0791 0.0330 0.0001 Depolar (P) -- 0.7500 0.7476 0.3928 Depolar (U) -- 0.8571 0.8556 0.5640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.61 0.00 0.03 -0.03 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 7 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.08 0.21 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.03 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9783 1677.7145 1679.4668 Red. masses -- 1.2443 1.4318 1.2230 Frc consts -- 1.8908 2.3745 2.0325 IR Inten -- 0.0001 0.1970 11.5205 Raman Activ -- 18.3304 0.0032 0.0271 Depolar (P) -- 0.7500 0.7371 0.7461 Depolar (U) -- 0.8571 0.8487 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.05 0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.14 -0.31 3 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 0.07 0.31 0.04 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.05 0.03 7 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.31 0.04 8 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.31 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.16 -0.33 11 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.08 0.34 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.01 0.11 -0.34 0.03 0.08 -0.34 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.16 -0.33 31 32 33 A A A Frequencies -- 1680.7216 1731.9394 3299.0396 Red. masses -- 1.2185 2.5156 1.0604 Frc consts -- 2.0280 4.4459 6.7995 IR Inten -- 0.0170 0.0000 18.2229 Raman Activ -- 18.7243 3.3270 2.0950 Depolar (P) -- 0.7471 0.7500 0.6761 Depolar (U) -- 0.8552 0.8571 0.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 2 1 0.06 -0.16 0.34 0.03 -0.02 0.22 -0.09 -0.26 -0.13 3 1 -0.08 -0.34 -0.05 -0.04 -0.32 -0.06 0.03 -0.01 0.19 4 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 -0.01 -0.06 -0.04 0.02 0.11 0.03 0.01 -0.04 -0.01 7 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 0.06 0.01 0.32 8 1 0.06 0.16 0.34 -0.03 -0.02 -0.22 -0.13 0.39 -0.20 9 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 10 1 -0.05 0.14 -0.31 -0.03 0.02 -0.22 -0.12 -0.36 -0.19 11 1 0.07 0.31 0.04 0.04 0.32 0.06 0.05 -0.01 0.30 12 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.24 14 6 0.01 0.05 0.03 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 15 1 0.07 -0.31 0.04 -0.04 0.32 -0.06 0.03 0.01 0.18 16 1 -0.05 -0.15 -0.32 0.03 0.02 0.22 -0.08 0.24 -0.13 34 35 36 A A A Frequencies -- 3299.5646 3303.8842 3305.9263 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7926 6.8385 6.8070 IR Inten -- 0.7609 0.1055 42.0974 Raman Activ -- 46.9227 149.4394 0.2811 Depolar (P) -- 0.7499 0.2666 0.4062 Depolar (U) -- 0.8571 0.4210 0.5777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 2 1 -0.13 -0.39 -0.20 0.09 0.27 0.14 0.11 0.31 0.16 3 1 0.06 -0.02 0.37 -0.04 0.01 -0.21 -0.06 0.01 -0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.02 0.00 0.05 -0.14 0.00 -0.34 -0.01 0.00 -0.02 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.01 7 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.23 0.05 0.01 0.31 8 1 0.09 -0.26 0.14 0.10 -0.30 0.15 -0.10 0.29 -0.15 9 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.08 0.24 0.13 -0.11 -0.32 -0.17 0.11 0.31 0.16 11 1 -0.04 0.01 -0.26 0.05 -0.01 0.25 -0.05 0.02 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.02 0.00 0.05 0.15 0.00 0.37 0.01 0.00 0.02 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.35 0.04 0.01 0.22 0.06 0.02 0.35 16 1 -0.12 0.37 -0.19 -0.10 0.29 -0.15 -0.12 0.33 -0.17 37 38 39 A A A Frequencies -- 3316.8791 3319.4457 3372.3484 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0354 7.4686 IR Inten -- 26.5447 0.0014 6.1833 Raman Activ -- 0.0056 319.5349 0.1817 Depolar (P) -- 0.1999 0.1419 0.7026 Depolar (U) -- 0.3332 0.2486 0.8253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.37 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.38 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.31 -0.15 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.35 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.05 -0.02 -0.34 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.09 0.27 -0.13 40 41 42 A A A Frequencies -- 3377.9937 3378.3566 3382.8903 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4932 7.4882 7.4989 IR Inten -- 0.0759 0.0406 43.2486 Raman Activ -- 124.3908 92.9503 0.2637 Depolar (P) -- 0.6446 0.7500 0.6469 Depolar (U) -- 0.7839 0.8571 0.7856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.10 0.31 0.15 -0.09 -0.26 -0.12 -0.09 -0.26 -0.13 3 1 0.06 -0.03 0.38 -0.05 0.02 -0.35 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.15 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 0.06 0.03 0.38 -0.05 -0.03 -0.34 8 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.08 0.25 -0.12 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.09 -0.27 -0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 11 1 -0.05 0.03 -0.33 0.06 -0.03 0.39 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.07 0.00 -0.17 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.33 -0.06 -0.03 -0.38 -0.06 -0.03 -0.39 16 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.10 0.29 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14388 447.42997 730.20196 X 0.99990 0.00014 0.01381 Y -0.00014 1.00000 -0.00001 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59054 4.03357 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.9 (Joules/Mol) 95.77006 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.63 569.65 603.12 607.18 715.20 (Kelvin) 759.83 827.00 1260.64 1261.26 1302.45 1308.75 1466.33 1564.16 1578.43 1593.34 1633.47 1636.28 1676.07 1758.06 1794.67 1823.13 1967.95 2002.14 2031.31 2035.03 2266.37 2310.64 2413.85 2416.38 2418.18 2491.87 4746.58 4747.33 4753.55 4756.48 4772.24 4775.94 4852.05 4860.17 4860.70 4867.22 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816312D-57 -57.088144 -131.450309 Total V=0 0.129335D+14 13.111715 30.190838 Vib (Bot) 0.217697D-69 -69.662147 -160.403022 Vib (Bot) 1 0.947549D+00 -0.023398 -0.053876 Vib (Bot) 2 0.451517D+00 -0.345326 -0.795141 Vib (Bot) 3 0.419139D+00 -0.377642 -0.869553 Vib (Bot) 4 0.415436D+00 -0.381496 -0.878426 Vib (Bot) 5 0.331484D+00 -0.479537 -1.104175 Vib (Bot) 6 0.303365D+00 -0.518035 -1.192819 Vib (Bot) 7 0.266487D+00 -0.574324 -1.322429 Vib (V=0) 0.344914D+01 0.537711 1.238125 Vib (V=0) 1 0.157138D+01 0.196281 0.451953 Vib (V=0) 2 0.117370D+01 0.069556 0.160159 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109990D+01 0.041354 0.095221 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106658D+01 0.027994 0.064459 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108206 11.762079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020515 0.000077704 -0.000010085 2 1 -0.000030211 0.000003018 -0.000048185 3 1 -0.000005323 -0.000004537 -0.000004482 4 6 0.000058734 0.000010537 0.000011940 5 1 -0.000004008 -0.000017484 0.000003347 6 6 -0.000027245 -0.000022846 -0.000005484 7 1 -0.000011237 -0.000032163 0.000013952 8 1 0.000003587 -0.000042849 0.000032220 9 6 0.000002917 0.000030998 0.000019209 10 1 -0.000008458 0.000036154 -0.000019893 11 1 0.000010378 0.000039804 0.000001671 12 6 0.000019762 -0.000064598 -0.000023232 13 1 0.000015652 0.000030548 0.000007204 14 6 -0.000005360 -0.000053606 -0.000013261 15 1 0.000003422 0.000021447 0.000030157 16 1 -0.000002095 -0.000012127 0.000004922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077704 RMS 0.000027089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076497 RMS 0.000016416 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 --- -0.05418 0.00544 0.00951 0.01084 0.01333 Eigenvalues --- 0.01580 0.02046 0.02534 0.02651 0.03083 Eigenvalues --- 0.03431 0.04259 0.04669 0.05173 0.05917 Eigenvalues --- 0.06068 0.06454 0.06941 0.07197 0.07644 Eigenvalues --- 0.08661 0.08925 0.09518 0.11455 0.13893 Eigenvalues --- 0.14602 0.15001 0.16499 0.34498 0.35071 Eigenvalues --- 0.36375 0.36605 0.38866 0.38932 0.39174 Eigenvalues --- 0.39534 0.39570 0.39681 0.39751 0.45962 Eigenvalues --- 0.51492 0.54385 Eigenvectors required to have negative eigenvalues: R4 R10 R5 R11 D1 1 0.46255 -0.42056 0.23310 -0.21649 0.17532 D2 D14 D17 D33 R3 1 0.17326 0.16804 0.15607 0.14152 -0.14105 Angle between quadratic step and forces= 67.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087715 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00004 0.00000 -0.00009 -0.00009 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62529 -0.00008 0.00000 0.00005 0.00005 2.62534 R4 3.81838 0.00003 0.00000 -0.00032 -0.00032 3.81806 R5 4.64358 0.00000 0.00000 -0.00028 -0.00028 4.64331 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62560 -0.00004 0.00000 -0.00026 -0.00026 2.62534 R8 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R9 2.03346 -0.00002 0.00000 -0.00013 -0.00013 2.03333 R10 3.81798 -0.00003 0.00000 0.00008 0.00008 3.81806 R11 4.64413 -0.00002 0.00000 -0.00082 -0.00082 4.64331 R12 4.97605 -0.00003 0.00000 -0.00289 -0.00289 4.97316 R13 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R14 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R15 2.62549 0.00002 0.00000 -0.00015 -0.00015 2.62534 R16 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62511 0.00002 0.00000 0.00023 0.00023 2.62534 R18 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R19 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 A1 1.98635 0.00002 0.00000 0.00016 0.00016 1.98651 A2 2.07749 -0.00002 0.00000 -0.00041 -0.00041 2.07708 A3 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A4 1.68317 -0.00001 0.00000 -0.00001 -0.00001 1.68316 A5 1.77722 0.00001 0.00000 0.00040 0.00040 1.77762 A6 2.06295 -0.00001 0.00000 -0.00013 -0.00013 2.06283 A7 2.10309 0.00001 0.00000 0.00005 0.00005 2.10314 A8 2.06289 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A9 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A10 2.07689 -0.00003 0.00000 0.00019 0.00019 2.07708 A11 1.77787 0.00001 0.00000 -0.00025 -0.00025 1.77762 A12 1.98625 0.00002 0.00000 0.00026 0.00026 1.98651 A13 1.68340 -0.00002 0.00000 -0.00024 -0.00024 1.68316 A14 1.20029 0.00000 0.00000 0.00087 0.00087 1.20116 A15 1.75586 -0.00001 0.00000 -0.00058 -0.00058 1.75528 A16 1.68344 -0.00002 0.00000 -0.00028 -0.00028 1.68316 A17 1.77788 0.00000 0.00000 -0.00026 -0.00026 1.77762 A18 1.43553 -0.00002 0.00000 0.00015 0.00015 1.43569 A19 2.22241 0.00000 0.00000 -0.00013 -0.00013 2.22228 A20 1.98648 -0.00001 0.00000 0.00003 0.00003 1.98651 A21 2.07661 0.00001 0.00000 0.00046 0.00046 2.07708 A22 2.07462 0.00001 0.00000 0.00012 0.00012 2.07474 A23 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A24 2.10330 -0.00003 0.00000 -0.00016 -0.00016 2.10314 A25 2.06290 0.00001 0.00000 -0.00007 -0.00007 2.06283 A26 1.77728 -0.00001 0.00000 0.00035 0.00035 1.77762 A27 1.68336 -0.00001 0.00000 -0.00020 -0.00020 1.68316 A28 1.75508 0.00001 0.00000 0.00020 0.00020 1.75528 A29 2.22196 -0.00002 0.00000 0.00032 0.00032 2.22228 A30 1.43651 -0.00002 0.00000 -0.00082 -0.00082 1.43568 A31 1.51905 0.00002 0.00000 0.00076 0.00076 1.51981 A32 2.07464 0.00002 0.00000 0.00011 0.00011 2.07474 A33 2.07721 0.00000 0.00000 -0.00014 -0.00014 2.07708 A34 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 D1 -0.31568 0.00001 0.00000 0.00012 0.00012 -0.31557 D2 -3.10327 0.00002 0.00000 0.00058 0.00058 -3.10268 D3 -2.87154 0.00000 0.00000 0.00050 0.00050 -2.87104 D4 0.62407 0.00001 0.00000 0.00096 0.00096 0.62503 D5 1.59199 0.00000 0.00000 0.00026 0.00026 1.59224 D6 -1.19560 0.00001 0.00000 0.00072 0.00072 -1.19487 D7 -1.15693 0.00000 0.00000 -0.00146 -0.00146 -1.15839 D8 3.00850 -0.00001 0.00000 -0.00160 -0.00160 3.00690 D9 0.98805 0.00000 0.00000 -0.00141 -0.00141 0.98664 D10 0.96084 0.00000 0.00000 -0.00134 -0.00134 0.95950 D11 -1.15691 -0.00001 0.00000 -0.00148 -0.00148 -1.15839 D12 3.10582 0.00000 0.00000 -0.00129 -0.00129 3.10453 D13 -0.62581 0.00001 0.00000 0.00078 0.00078 -0.62503 D14 3.10301 0.00001 0.00000 -0.00032 -0.00032 3.10268 D15 1.19450 0.00000 0.00000 0.00037 0.00037 1.19488 D16 2.86978 0.00002 0.00000 0.00125 0.00125 2.87104 D17 0.31541 0.00001 0.00000 0.00015 0.00015 0.31557 D18 -1.59309 0.00001 0.00000 0.00085 0.00085 -1.59224 D19 -2.30033 -0.00002 0.00000 0.00077 0.00077 -2.29956 D20 1.40024 -0.00002 0.00000 -0.00023 -0.00023 1.40001 D21 -3.10298 -0.00002 0.00000 -0.00155 -0.00155 -3.10454 D22 1.15978 0.00000 0.00000 -0.00138 -0.00138 1.15839 D23 -0.95814 -0.00001 0.00000 -0.00136 -0.00136 -0.95950 D24 -0.98506 -0.00001 0.00000 -0.00158 -0.00158 -0.98664 D25 -3.00549 0.00000 0.00000 -0.00141 -0.00141 -3.00690 D26 1.15978 -0.00001 0.00000 -0.00139 -0.00139 1.15839 D27 -2.13263 0.00001 0.00000 -0.00113 -0.00113 -2.13377 D28 -1.59344 0.00002 0.00000 0.00119 0.00119 -1.59224 D29 1.19433 0.00000 0.00000 0.00055 0.00055 1.19488 D30 -1.61419 0.00001 0.00000 0.00189 0.00189 -1.61230 D31 1.17358 0.00000 0.00000 0.00124 0.00124 1.17482 D32 0.31505 0.00001 0.00000 0.00051 0.00051 0.31557 D33 3.10282 0.00000 0.00000 -0.00013 -0.00013 3.10268 D34 2.86939 0.00003 0.00000 0.00165 0.00165 2.87104 D35 -0.62603 0.00002 0.00000 0.00100 0.00100 -0.62503 D36 -1.19545 0.00001 0.00000 0.00058 0.00058 -1.19487 D37 -1.17628 0.00002 0.00000 0.00146 0.00146 -1.17482 D38 0.62443 0.00000 0.00000 0.00060 0.00060 0.62503 D39 -3.10284 0.00001 0.00000 0.00016 0.00016 -3.10268 D40 1.59229 0.00000 0.00000 -0.00005 -0.00005 1.59224 D41 1.61147 0.00001 0.00000 0.00084 0.00084 1.61230 D42 -2.87101 -0.00001 0.00000 -0.00003 -0.00003 -2.87104 D43 -0.31510 0.00000 0.00000 -0.00047 -0.00047 -0.31556 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003211 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-2.333944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|WD812|08-Nov-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||opt =ts||0,1|C,6.8039433966,0.6616811608,-2.1109884644|H,6.5417322705,0.89 26027397,-1.0932569439|H,7.8384713029,0.4050535732,-2.2447390751|C,6.1 340722059,1.3071078681,-3.1428302077|H,5.1949369759,1.7824410245,-2.92 02737902|C,6.4162131339,0.9991919959,-4.4679856951|H,7.4280748469,0.76 4174222,-4.7417357077|H,5.8577484015,1.487710731,-5.2473267508|C,5.697 133405,-0.8828254063,-4.6193106858|H,5.9613454269,-1.114555416,-5.6362 894043|H,4.6620183328,-0.6275663346,-4.487425254|C,6.3657496875,-1.528 0050891,-3.5863617869|H,7.3049250484,-2.0037642726,-3.8078602493|C,6.0 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00000454,0.00000448,-0.00005873,-0.00001054,-0.00001194,0.00000401,0.0 0001748,-0.00000335,0.00002725,0.00002285,0.00000548,0.00001124,0.0000 3216,-0.00001395,-0.00000359,0.00004285,-0.00003222,-0.00000292,-0.000 03100,-0.00001921,0.00000846,-0.00003615,0.00001989,-0.00001038,-0.000 03980,-0.00000167,-0.00001976,0.00006460,0.00002323,-0.00001565,-0.000 03055,-0.00000720,0.00000536,0.00005361,0.00001326,-0.00000342,-0.0000 2145,-0.00003016,0.00000210,0.00001213,-0.00000492|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 13:19:47 2014.