Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4596. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Str uctures\chair round 2\chair_ts_guess_optd Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05446 1.20901 -0.25359 H 1.35435 2.12829 0.21504 H 0.89501 1.27589 -1.31292 C 1.43772 -0.00386 0.30266 H 1.80405 -0.00238 1.31435 C 1.06959 -1.20655 -0.25443 H 1.35138 -2.12967 0.21721 H 0.88036 -1.27355 -1.30814 C -1.07073 -1.20591 0.25453 H -1.3528 -2.12856 -0.21788 H -0.88301 -1.27371 1.30846 C -1.43736 -0.00279 -0.30269 H -1.8023 -0.00119 -1.3149 C -1.05361 1.2099 0.25367 H -1.35273 2.12926 -0.21525 H -0.89471 1.27682 1.31309 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.10D+00. The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3883 estimate D2E/DX2 ! ! R4 R(1,14) 2.1682 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3756 estimate D2E/DX2 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.0727 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.0727 estimate D2E/DX2 ! ! R12 R(9,12) 1.3756 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3883 estimate D2E/DX2 ! ! R15 R(14,15) 1.0745 estimate D2E/DX2 ! ! R16 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7454 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7107 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.7272 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.3989 estimate D2E/DX2 ! ! A5 A(3,1,14) 94.9586 estimate D2E/DX2 ! ! A6 A(4,1,14) 100.08 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.0035 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.8484 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.2352 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.2184 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.9757 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.579 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.0802 estimate D2E/DX2 ! ! A14 A(7,6,9) 98.852 estimate D2E/DX2 ! ! A15 A(8,6,9) 93.1905 estimate D2E/DX2 ! ! A16 A(6,9,10) 98.8272 estimate D2E/DX2 ! ! A17 A(6,9,11) 93.2696 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.5456 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.0709 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.2021 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.9941 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.2127 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.8675 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.9977 estimate D2E/DX2 ! ! A25 A(1,14,12) 100.0572 estimate D2E/DX2 ! ! A26 A(1,14,15) 99.7243 estimate D2E/DX2 ! ! A27 A(1,14,16) 94.9912 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7051 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.4009 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.7466 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 15.4959 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.471 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 166.5057 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -29.5191 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -91.9029 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.0722 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -177.7103 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 59.538 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -56.6482 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 66.1118 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -56.6399 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -172.8262 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -54.9444 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -177.6961 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 66.1176 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -177.826 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 27.72 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -71.6319 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -13.8865 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -168.3405 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.3076 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 177.9062 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -66.0926 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 55.0629 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -59.216 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 56.7852 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 177.9407 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 56.7823 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 172.7834 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -66.061 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 92.2379 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -71.6619 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -13.8989 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -177.7987 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -168.3321 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 27.7681 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 72.1078 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 179.4861 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -29.5089 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -91.8251 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 15.5533 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 166.5582 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054460 1.209013 -0.253592 2 1 0 1.354346 2.128289 0.215041 3 1 0 0.895008 1.275891 -1.312918 4 6 0 1.437720 -0.003861 0.302663 5 1 0 1.804051 -0.002383 1.314350 6 6 0 1.069585 -1.206554 -0.254428 7 1 0 1.351376 -2.129674 0.217205 8 1 0 0.880360 -1.273549 -1.308143 9 6 0 -1.070729 -1.205908 0.254533 10 1 0 -1.352795 -2.128564 -0.217885 11 1 0 -0.883014 -1.273714 1.308457 12 6 0 -1.437359 -0.002791 -0.302686 13 1 0 -1.802296 -0.001187 -1.314899 14 6 0 -1.053609 1.209903 0.253670 15 1 0 -1.352733 2.129265 -0.215254 16 1 0 -0.894706 1.276822 1.313086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.073345 1.808931 0.000000 4 C 1.388298 2.135578 2.131292 0.000000 5 H 2.118445 2.439360 3.059882 1.075970 0.000000 6 C 2.415615 3.379744 2.704332 1.375625 2.109629 7 H 3.384766 4.257964 3.761306 2.129281 2.435982 8 H 2.702870 3.757293 2.549487 2.125430 3.057210 9 C 3.256757 4.123035 3.532755 2.782005 3.291815 10 H 4.115286 5.063283 4.223983 3.545745 4.102934 11 H 3.515357 4.216036 4.066135 2.830186 2.972648 12 C 2.771289 3.550092 2.845265 2.938116 3.622367 13 H 3.279026 4.103629 2.984356 3.621355 4.463036 14 C 2.168241 2.577435 2.501132 2.771704 3.280381 15 H 2.577385 2.741064 2.643001 3.550365 4.104741 16 H 2.501664 2.643658 3.177888 2.846280 2.986579 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072664 1.811489 0.000000 9 C 2.199997 2.592553 2.500656 0.000000 10 H 2.592174 2.738950 2.628059 1.074259 0.000000 11 H 2.501952 2.629829 3.155326 1.072656 1.811404 12 C 2.781392 3.545555 2.828001 1.375646 2.129144 13 H 3.290168 4.101640 2.969106 2.109422 2.435411 14 C 3.256590 4.115587 3.513834 2.415872 3.384854 15 H 4.122724 5.063377 4.214292 3.379883 4.257830 16 H 3.533086 4.224932 4.065229 2.704712 3.761698 11 12 13 14 15 11 H 0.000000 12 C 2.125635 0.000000 13 H 3.057189 1.075992 0.000000 14 C 2.703707 1.388316 2.118415 0.000000 15 H 3.758004 2.135525 2.439294 1.074520 0.000000 16 H 2.550567 2.131337 3.059956 1.073354 1.808941 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 -1.054460 1.209013 0.253592 2 1 0 -1.354346 2.128289 -0.215041 3 1 0 -0.895008 1.275891 1.312918 4 6 0 -1.437720 -0.003861 -0.302663 5 1 0 -1.804051 -0.002383 -1.314350 6 6 0 -1.069585 -1.206554 0.254428 7 1 0 -1.351376 -2.129674 -0.217205 8 1 0 -0.880360 -1.273549 1.308143 9 6 0 1.070729 -1.205908 -0.254533 10 1 0 1.352795 -2.128564 0.217885 11 1 0 0.883014 -1.273714 -1.308457 12 6 0 1.437359 -0.002791 0.302686 13 1 0 1.802296 -0.001187 1.314899 14 6 0 1.053609 1.209903 -0.253670 15 1 0 1.352733 2.129265 0.215254 16 1 0 0.894706 1.276822 -1.313086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640150 3.6955781 2.3427000 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 228.0756607881 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= 1.10D-02 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=4724521. 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) = -231.615979022 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 ********************************************************************** 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 -- -11.17141 -11.17072 -11.16894 -11.16827 -11.15266 Alpha occ. eigenvalues -- -11.15264 -1.09039 -1.03888 -0.94121 -0.87880 Alpha occ. eigenvalues -- -0.75856 -0.74723 -0.65323 -0.63644 -0.60356 Alpha occ. eigenvalues -- -0.57830 -0.52956 -0.51192 -0.50427 -0.49683 Alpha occ. eigenvalues -- -0.47993 -0.30367 -0.30107 Alpha virt. eigenvalues -- 0.16206 0.16707 0.28168 0.28804 0.31282 Alpha virt. eigenvalues -- 0.32121 0.32736 0.32994 0.37712 0.38156 Alpha virt. eigenvalues -- 0.38721 0.38758 0.41752 0.53873 0.53988 Alpha virt. eigenvalues -- 0.58173 0.58537 0.87619 0.88004 0.88709 Alpha virt. eigenvalues -- 0.93248 0.98133 0.99503 1.06370 1.07181 Alpha virt. eigenvalues -- 1.07194 1.08425 1.11912 1.13142 1.18532 Alpha virt. eigenvalues -- 1.24504 1.29926 1.30270 1.31663 1.33829 Alpha virt. eigenvalues -- 1.34711 1.38134 1.40414 1.41175 1.43322 Alpha virt. eigenvalues -- 1.46196 1.50840 1.60840 1.65022 1.65462 Alpha virt. eigenvalues -- 1.75903 1.87058 1.97513 2.23971 2.26419 Alpha virt. eigenvalues -- 2.67176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308468 0.389059 0.396270 0.430493 -0.040695 -0.106544 2 H 0.389059 0.472071 -0.023744 -0.045665 -0.002156 0.003116 3 H 0.396270 -0.023744 0.471505 -0.051428 0.002191 0.000655 4 C 0.430493 -0.045665 -0.051428 5.275183 0.406026 0.451603 5 H -0.040695 -0.002156 0.002191 0.406026 0.464524 -0.041283 6 C -0.106544 0.003116 0.000655 0.451603 -0.041283 5.309528 7 H 0.003063 -0.000058 -0.000018 -0.046281 -0.002155 0.390046 8 H 0.000510 -0.000017 0.001816 -0.051709 0.002210 0.397949 9 C -0.016992 0.000134 0.000337 -0.036690 0.000093 0.081389 10 H 0.000123 0.000000 -0.000006 0.000528 -0.000008 -0.006136 11 H 0.000331 -0.000006 0.000002 -0.004083 0.000281 -0.012024 12 C -0.038855 0.000573 -0.003778 -0.039485 0.000025 -0.036770 13 H 0.000183 -0.000008 0.000271 0.000026 0.000003 0.000096 14 C 0.111518 -0.007658 -0.013006 -0.038805 0.000184 -0.016991 15 H -0.007668 -0.000040 -0.000251 0.000572 -0.000008 0.000134 16 H -0.012976 -0.000251 0.000561 -0.003757 0.000268 0.000338 7 8 9 10 11 12 1 C 0.003063 0.000510 -0.016992 0.000123 0.000331 -0.038855 2 H -0.000058 -0.000017 0.000134 0.000000 -0.000006 0.000573 3 H -0.000018 0.001816 0.000337 -0.000006 0.000002 -0.003778 4 C -0.046281 -0.051709 -0.036690 0.000528 -0.004083 -0.039485 5 H -0.002155 0.002210 0.000093 -0.000008 0.000281 0.000025 6 C 0.390046 0.397949 0.081389 -0.006136 -0.012024 -0.036770 7 H 0.470032 -0.023560 -0.006123 -0.000076 -0.000283 0.000528 8 H -0.023560 0.468705 -0.012089 -0.000285 0.000551 -0.004112 9 C -0.006123 -0.012089 5.309574 0.390037 0.397906 0.451633 10 H -0.000076 -0.000285 0.390037 0.470123 -0.023575 -0.046318 11 H -0.000283 0.000551 0.397906 -0.023575 0.468659 -0.051655 12 C 0.000528 -0.004112 0.451633 -0.046318 -0.051655 5.275183 13 H -0.000008 0.000285 -0.041337 -0.002160 0.002211 0.406034 14 C 0.000123 0.000333 -0.106485 0.003064 0.000503 0.430499 15 H 0.000000 -0.000006 0.003115 -0.000058 -0.000017 -0.045675 16 H -0.000006 0.000002 0.000653 -0.000018 0.001814 -0.051412 13 14 15 16 1 C 0.000183 0.111518 -0.007668 -0.012976 2 H -0.000008 -0.007658 -0.000040 -0.000251 3 H 0.000271 -0.013006 -0.000251 0.000561 4 C 0.000026 -0.038805 0.000572 -0.003757 5 H 0.000003 0.000184 -0.000008 0.000268 6 C 0.000096 -0.016991 0.000134 0.000338 7 H -0.000008 0.000123 0.000000 -0.000006 8 H 0.000285 0.000333 -0.000006 0.000002 9 C -0.041337 -0.106485 0.003115 0.000653 10 H -0.002160 0.003064 -0.000058 -0.000018 11 H 0.002211 0.000503 -0.000017 0.001814 12 C 0.406034 0.430499 -0.045675 -0.051412 13 H 0.464640 -0.040720 -0.002157 0.002192 14 C -0.040720 5.308473 0.389053 0.396245 15 H -0.002157 0.389053 0.472091 -0.023743 16 H 0.002192 0.396245 -0.023743 0.471479 Mulliken charges: 1 1 C -0.416291 2 H 0.214651 3 H 0.218623 4 C -0.246528 5 H 0.210499 6 C -0.415106 7 H 0.214775 8 H 0.219416 9 C -0.415157 10 H 0.214763 11 H 0.219384 12 C -0.246417 13 H 0.210449 14 C -0.416330 15 H 0.214659 16 H 0.218610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016982 4 C -0.036029 6 C 0.019085 9 C 0.018990 12 C -0.035967 14 C 0.016939 Electronic spatial extent (au): = 592.3280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0073 Z= 0.0002 Tot= 0.0073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0139 YY= -35.6258 ZZ= -36.6325 XY= -0.0033 XZ= 1.9170 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2565 YY= 3.1316 ZZ= 2.1249 XY= -0.0033 XZ= 1.9170 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0129 YYY= -0.3012 ZZZ= -0.0003 XYY= 0.0003 XXY= 0.2917 XXZ= -0.0113 XZZ= 0.0045 YZZ= -0.0271 YYZ= -0.0006 XYZ= -0.0679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.3781 YYYY= -307.8108 ZZZZ= -87.0528 XXXY= -0.0217 XXXZ= 13.5345 YYYX= -0.0018 YYYZ= 0.0049 ZZZX= 2.6106 ZZZY= 0.0028 XXYY= -115.9574 XXZZ= -78.2600 YYZZ= -68.7755 XXYZ= 0.0039 YYXZ= 4.1230 ZZXY= -0.0052 N-N= 2.280756607881D+02 E-N=-9.944307278335D+02 KE= 2.311244558754D+02 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 -0.014790274 0.000039742 0.003536213 2 1 -0.000006057 -0.000000661 0.000006471 3 1 0.000003284 0.000007638 0.000006298 4 6 0.000007261 -0.000073675 0.000002000 5 1 0.000004398 0.000011212 -0.000000908 6 6 -0.005782546 0.000064108 0.001399550 7 1 0.000019182 -0.000006127 -0.000007918 8 1 0.000056652 -0.000036586 -0.000007189 9 6 0.005745774 0.000073046 -0.001425334 10 1 -0.000021314 -0.000002090 0.000016415 11 1 0.000008442 -0.000000538 0.000010938 12 6 -0.000008052 -0.000082547 -0.000000196 13 1 -0.000033859 0.000033357 0.000017698 14 6 0.014770288 -0.000036888 -0.003531317 15 1 0.000018164 0.000008839 -0.000012595 16 1 0.000008658 0.000001167 -0.000010126 ------------------------------------------------------------------- Cartesian Forces: Max 0.014790274 RMS 0.003330306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014560608 RMS 0.001717769 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071797 RMS(Int)= 0.00014023 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053264 1.208972 -0.253299 2 1 0 1.352874 2.128292 0.215423 3 1 0 0.893765 1.275872 -1.312616 4 6 0 1.437093 -0.003829 0.302752 5 1 0 1.803469 -0.002301 1.314422 6 6 0 1.069472 -1.206591 -0.254507 7 1 0 1.351586 -2.129670 0.217012 8 1 0 0.880201 -1.273569 -1.308214 9 6 0 -1.070617 -1.205945 0.254612 10 1 0 -1.353005 -2.128561 -0.217692 11 1 0 -0.882855 -1.273734 1.308529 12 6 0 -1.436733 -0.002759 -0.302775 13 1 0 -1.801714 -0.001107 -1.314972 14 6 0 -1.052413 1.209860 0.253377 15 1 0 -1.351261 2.129267 -0.215635 16 1 0 -0.893462 1.276801 1.312784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.073345 1.808951 0.000000 4 C 1.388309 2.135569 2.131256 0.000000 5 H 2.118429 2.439316 3.059840 1.075970 0.000000 6 C 2.415617 3.379733 2.704272 1.375616 2.109646 7 H 3.384778 4.257962 3.761261 2.129287 2.436023 8 H 2.702925 3.757332 2.549481 2.125460 3.057249 9 C 3.255866 4.122133 3.531914 2.781368 3.291250 10 H 4.114671 5.062624 4.223387 3.545419 4.102644 11 H 3.514497 4.215109 4.065375 2.829559 2.972022 12 C 2.769625 3.548494 2.843571 2.936927 3.621358 13 H 3.277551 4.102179 2.982665 3.620347 4.462182 14 C 2.165778 2.574948 2.498860 2.770039 3.278904 15 H 2.574898 2.738276 2.640415 3.548766 4.103289 16 H 2.499392 2.641072 3.175990 2.844586 2.984886 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072664 1.811472 0.000000 9 C 2.199814 2.592633 2.500538 0.000000 10 H 2.592254 2.739303 2.628205 1.074259 0.000000 11 H 2.501834 2.629974 3.155268 1.072656 1.811387 12 C 2.780756 3.545229 2.827375 1.375637 2.129150 13 H 3.289603 4.101349 2.968480 2.109439 2.435452 14 C 3.255699 4.114972 3.512974 2.415874 3.384866 15 H 4.121821 5.062718 4.213365 3.379872 4.257828 16 H 3.532245 4.224335 4.064468 2.704652 3.761652 11 12 13 14 15 11 H 0.000000 12 C 2.125666 0.000000 13 H 3.057227 1.075992 0.000000 14 C 2.703762 1.388327 2.118399 0.000000 15 H 3.758044 2.135517 2.439250 1.074520 0.000000 16 H 2.550560 2.131302 3.059914 1.073354 1.808962 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 -1.053268 1.208978 0.253299 2 1 0 -1.352881 2.128297 -0.215423 3 1 0 -0.893770 1.275879 1.312616 4 6 0 -1.437093 -0.003824 -0.302752 5 1 0 -1.803469 -0.002298 -1.314422 6 6 0 -1.069468 -1.206585 0.254507 7 1 0 -1.351578 -2.129665 -0.217012 8 1 0 -0.880196 -1.273562 1.308214 9 6 0 1.070621 -1.205931 -0.254612 10 1 0 1.353013 -2.128546 0.217692 11 1 0 0.882860 -1.273720 -1.308529 12 6 0 1.436733 -0.002744 0.302775 13 1 0 1.801714 -0.001090 1.314972 14 6 0 1.052408 1.209874 -0.253377 15 1 0 1.351253 2.129282 0.215635 16 1 0 0.893458 1.276815 -1.312784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640968 3.6990301 2.3440725 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 228.1154285040 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000002 Ang= 0.00 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=4724521. 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) = -231.616051631 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 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 -0.014989458 0.000171027 0.003474286 2 1 0.000040610 0.000000446 -0.000014807 3 1 0.000088788 0.000020251 -0.000012814 4 6 0.000141590 -0.000354803 -0.000002667 5 1 0.000002263 0.000002878 0.000000529 6 6 -0.005578367 0.000205103 0.001440274 7 1 0.000003439 -0.000006229 0.000004254 8 1 0.000042014 -0.000033083 -0.000000692 9 6 0.005541711 0.000214275 -0.001466194 10 1 -0.000005541 -0.000002200 0.000004254 11 1 0.000023133 0.000003001 0.000004473 12 6 -0.000142766 -0.000363709 0.000004527 13 1 -0.000031668 0.000025013 0.000016248 14 6 0.014969470 0.000094235 -0.003469254 15 1 -0.000028528 0.000009967 0.000008678 16 1 -0.000076690 0.000013831 0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.014989458 RMS 0.003352163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014482931 RMS 0.001704189 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071982 RMS(Int)= 0.00014014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054347 1.209056 -0.253671 2 1 0 1.354551 2.128286 0.214846 3 1 0 0.894846 1.275912 -1.312991 4 6 0 1.437087 -0.003893 0.302752 5 1 0 1.803464 -0.002465 1.314423 6 6 0 1.068388 -1.206517 -0.254138 7 1 0 1.349899 -2.129677 0.217584 8 1 0 0.879115 -1.273529 -1.307843 9 6 0 -1.069532 -1.205872 0.254243 10 1 0 -1.351318 -2.128568 -0.218263 11 1 0 -0.881768 -1.273695 1.308158 12 6 0 -1.436726 -0.002823 -0.302775 13 1 0 -1.801709 -0.001269 -1.314973 14 6 0 -1.053496 1.209945 0.253749 15 1 0 -1.352938 2.129263 -0.215059 16 1 0 -0.894544 1.276842 1.313159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074530 0.000000 3 H 1.073345 1.808910 0.000000 4 C 1.388288 2.135586 2.131326 0.000000 5 H 2.118461 2.439403 3.059924 1.075970 0.000000 6 C 2.415613 3.379755 2.704392 1.375634 2.109612 7 H 3.384755 4.257966 3.761352 2.129275 2.435941 8 H 2.702815 3.757255 2.549495 2.125400 3.057172 9 C 3.255874 4.122419 3.531891 2.780332 3.290331 10 H 4.114390 5.062619 4.223052 3.544136 4.101474 11 H 3.514527 4.215439 4.065375 2.828484 2.970949 12 C 2.770651 3.549758 2.844632 2.936914 3.621348 13 H 3.278460 4.103331 2.983723 3.620336 4.462173 14 C 2.168058 2.577509 2.501013 2.771066 3.279814 15 H 2.577459 2.741408 2.643142 3.550031 4.104443 16 H 2.501545 2.643799 3.177827 2.845647 2.985946 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.072664 1.811506 0.000000 9 C 2.197534 2.590059 2.498383 0.000000 10 H 2.589680 2.736154 2.625472 1.074259 0.000000 11 H 2.499678 2.627241 3.153437 1.072656 1.811421 12 C 2.779720 3.543947 2.826300 1.375655 2.129138 13 H 3.288685 4.100181 2.967408 2.109405 2.435370 14 C 3.255707 4.114692 3.513004 2.415870 3.384843 15 H 4.122108 5.062714 4.213695 3.379894 4.257832 16 H 3.532223 4.224001 4.064469 2.704772 3.761744 11 12 13 14 15 11 H 0.000000 12 C 2.125605 0.000000 13 H 3.057151 1.075992 0.000000 14 C 2.703652 1.388305 2.118431 0.000000 15 H 3.757966 2.135534 2.439338 1.074520 0.000000 16 H 2.550574 2.131372 3.059998 1.073354 1.808921 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 -1.054349 1.209043 0.253671 2 1 0 -1.354555 2.128273 -0.214846 3 1 0 -0.894849 1.275900 1.312991 4 6 0 -1.437087 -0.003906 -0.302752 5 1 0 -1.803464 -0.002478 -1.314423 6 6 0 -1.068386 -1.206529 0.254138 7 1 0 -1.349895 -2.129689 -0.217584 8 1 0 -0.879112 -1.273541 1.307843 9 6 0 1.069535 -1.205880 -0.254243 10 1 0 1.351322 -2.128576 0.218263 11 1 0 0.881771 -1.273703 -1.308158 12 6 0 1.436726 -0.002831 0.302775 13 1 0 1.801709 -0.001276 1.314973 14 6 0 1.053494 1.209937 -0.253750 15 1 0 1.352935 2.129255 0.215059 16 1 0 0.894542 1.276834 -1.313159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640670 3.6990663 2.3440805 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 228.1152813016 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-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=4724521. 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) = -231.616011352 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 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 -0.014588584 -0.000098653 0.003576064 2 1 -0.000022525 -0.000000923 0.000019551 3 1 -0.000011507 0.000003028 0.000012405 4 6 0.000144681 0.000200685 -0.000004725 5 1 0.000001098 0.000019294 0.000000795 6 6 -0.005958838 -0.000061992 0.001334395 7 1 0.000060694 -0.000007178 -0.000027283 8 1 0.000141914 -0.000048739 -0.000026194 9 6 0.005921898 -0.000053185 -0.001359926 10 1 -0.000062887 -0.000003104 0.000035758 11 1 -0.000076587 -0.000012624 0.000029770 12 6 -0.000145462 0.000192045 0.000006526 13 1 -0.000030576 0.000041448 0.000016011 14 6 0.014568573 -0.000175186 -0.003571251 15 1 0.000034668 0.000008565 -0.000025677 16 1 0.000023440 -0.000003480 -0.000016219 ------------------------------------------------------------------- Cartesian Forces: Max 0.014588584 RMS 0.003307291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014394985 RMS 0.001697875 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04976 0.00792 0.01538 0.01809 0.02369 Eigenvalues --- 0.02410 0.03554 0.04658 0.06004 0.06125 Eigenvalues --- 0.06251 0.06343 0.06766 0.07225 0.07269 Eigenvalues --- 0.07903 0.07948 0.08032 0.08360 0.08417 Eigenvalues --- 0.08981 0.09409 0.11197 0.13999 0.15138 Eigenvalues --- 0.15447 0.16916 0.22056 0.36483 0.36486 Eigenvalues --- 0.36664 0.36665 0.36697 0.36699 0.36810 Eigenvalues --- 0.36811 0.36896 0.36897 0.44205 0.47307 Eigenvalues --- 0.49004 0.49542 Eigenvectors required to have negative eigenvalues: R4 R9 A25 A6 A18 1 0.62412 -0.60487 -0.11267 -0.11262 0.11027 A12 R14 R3 D41 D1 1 0.11018 -0.09387 -0.09386 -0.09058 -0.09048 RFO step: Lambda0=6.989775446D-04 Lambda=-6.00137626D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.02810025 RMS(Int)= 0.00517974 Iteration 2 RMS(Cart)= 0.00717319 RMS(Int)= 0.00024907 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00024899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00000 0.00000 0.00048 0.00048 2.03105 R2 2.02833 -0.00001 0.00000 -0.00009 -0.00009 2.02824 R3 2.62350 0.00007 0.00000 -0.00626 -0.00625 2.61725 R4 4.09738 -0.01456 0.00000 -0.14906 -0.14905 3.94834 R5 2.03329 0.00000 0.00000 0.00012 0.00012 2.03341 R6 2.59955 -0.00006 0.00000 0.01115 0.01114 2.61069 R7 2.03002 0.00001 0.00000 0.00058 0.00058 2.03061 R8 2.02704 0.00000 0.00000 0.00033 0.00033 2.02737 R9 4.15739 -0.00651 0.00000 -0.25020 -0.25022 3.90717 R10 2.03006 0.00000 0.00000 0.00057 0.00057 2.03063 R11 2.02703 0.00001 0.00000 0.00036 0.00036 2.02738 R12 2.59959 -0.00009 0.00000 0.01112 0.01111 2.61070 R13 2.03333 -0.00001 0.00000 0.00011 0.00011 2.03344 R14 2.62354 0.00003 0.00000 -0.00632 -0.00631 2.61723 R15 2.03055 0.00001 0.00000 0.00049 0.00049 2.03104 R16 2.02835 -0.00001 0.00000 -0.00009 -0.00009 2.02825 A1 2.00268 0.00006 0.00000 -0.00397 -0.00405 1.99863 A2 2.08935 -0.00006 0.00000 -0.00547 -0.00553 2.08382 A3 1.74057 -0.00051 0.00000 0.00819 0.00808 1.74865 A4 2.08390 -0.00013 0.00000 -0.00250 -0.00274 2.08116 A5 1.65734 -0.00007 0.00000 0.00678 0.00675 1.66409 A6 1.74673 0.00080 0.00000 0.00961 0.00985 1.75657 A7 2.05955 -0.00010 0.00000 0.00229 0.00223 2.06178 A8 2.12666 0.00002 0.00000 -0.01480 -0.01538 2.11128 A9 2.06359 0.00008 0.00000 0.00305 0.00298 2.06658 A10 2.09821 0.00004 0.00000 -0.00910 -0.00961 2.08860 A11 2.09397 0.00013 0.00000 -0.00895 -0.01008 2.08389 A12 1.73798 -0.00084 0.00000 0.02838 0.02857 1.76656 A13 2.00853 -0.00007 0.00000 -0.00884 -0.00944 1.99909 A14 1.72529 0.00053 0.00000 0.00750 0.00751 1.73280 A15 1.62648 0.00013 0.00000 0.02653 0.02661 1.65309 A16 1.72486 0.00052 0.00000 0.00761 0.00761 1.73247 A17 1.62786 0.00006 0.00000 0.02589 0.02597 1.65384 A18 1.73740 -0.00078 0.00000 0.02867 0.02887 1.76626 A19 2.00837 -0.00006 0.00000 -0.00872 -0.00931 1.99905 A20 2.09792 0.00004 0.00000 -0.00896 -0.00947 2.08845 A21 2.09429 0.00011 0.00000 -0.00915 -0.01026 2.08403 A22 2.06320 0.00013 0.00000 0.00324 0.00317 2.06637 A23 2.12699 -0.00004 0.00000 -0.01498 -0.01555 2.11143 A24 2.05945 -0.00009 0.00000 0.00230 0.00224 2.06169 A25 1.74633 0.00085 0.00000 0.00978 0.01003 1.75635 A26 1.74052 -0.00052 0.00000 0.00817 0.00806 1.74858 A27 1.65791 -0.00012 0.00000 0.00655 0.00651 1.66442 A28 2.08925 -0.00006 0.00000 -0.00541 -0.00547 2.08378 A29 2.08394 -0.00013 0.00000 -0.00257 -0.00281 2.08113 A30 2.00271 0.00007 0.00000 -0.00395 -0.00403 1.99868 D1 0.27045 0.00022 0.00000 0.01619 0.01617 0.28662 D2 3.13236 0.00022 0.00000 -0.02195 -0.02187 3.11049 D3 2.90607 -0.00003 0.00000 -0.01115 -0.01118 2.89489 D4 -0.51521 -0.00002 0.00000 -0.04929 -0.04921 -0.56442 D5 -1.60401 0.00033 0.00000 0.00202 0.00203 -1.60198 D6 1.25790 0.00034 0.00000 -0.03612 -0.03601 1.22189 D7 -3.10163 0.00003 0.00000 -0.00520 -0.00512 -3.10675 D8 1.03913 -0.00002 0.00000 -0.00518 -0.00521 1.03392 D9 -0.98870 0.00003 0.00000 -0.00413 -0.00412 -0.99282 D10 1.15387 0.00007 0.00000 -0.00418 -0.00406 1.14981 D11 -0.98855 0.00003 0.00000 -0.00415 -0.00415 -0.99271 D12 -3.01639 0.00008 0.00000 -0.00310 -0.00306 -3.01945 D13 -0.95896 0.00006 0.00000 -0.00534 -0.00514 -0.96410 D14 -3.10138 0.00001 0.00000 -0.00531 -0.00523 -3.10661 D15 1.15397 0.00006 0.00000 -0.00426 -0.00414 1.14983 D16 -3.10365 0.00023 0.00000 0.00215 0.00223 -3.10142 D17 0.48381 0.00001 0.00000 0.07309 0.07282 0.55662 D18 -1.25021 0.00034 0.00000 0.02667 0.02660 -1.22362 D19 -0.24237 0.00021 0.00000 -0.03620 -0.03603 -0.27840 D20 -2.93810 -0.00001 0.00000 0.03475 0.03455 -2.90354 D21 1.61107 0.00032 0.00000 -0.01167 -0.01167 1.59940 D22 3.10505 0.00005 0.00000 0.00216 0.00222 3.10726 D23 -1.15353 0.00007 0.00000 -0.00050 -0.00066 -1.15419 D24 0.96103 0.00007 0.00000 0.00092 0.00095 0.96198 D25 -1.03351 0.00000 0.00000 0.00317 0.00324 -1.03027 D26 0.99109 0.00003 0.00000 0.00051 0.00037 0.99146 D27 3.10565 0.00003 0.00000 0.00193 0.00198 3.10763 D28 0.99104 0.00002 0.00000 0.00048 0.00035 0.99138 D29 3.01564 0.00005 0.00000 -0.00218 -0.00253 3.01311 D30 -1.15298 0.00005 0.00000 -0.00076 -0.00092 -1.15390 D31 1.60985 0.00034 0.00000 -0.01128 -0.01128 1.59858 D32 -1.25074 0.00036 0.00000 0.02689 0.02681 -1.22393 D33 -0.24258 0.00021 0.00000 -0.03616 -0.03600 -0.27858 D34 -3.10317 0.00022 0.00000 0.00201 0.00209 -3.10108 D35 -2.93795 -0.00003 0.00000 0.03453 0.03433 -2.90362 D36 0.48464 -0.00002 0.00000 0.07270 0.07242 0.55707 D37 1.25852 0.00031 0.00000 -0.03639 -0.03628 1.22224 D38 3.13262 0.00022 0.00000 -0.02211 -0.02202 3.11060 D39 -0.51503 -0.00003 0.00000 -0.04937 -0.04930 -0.56433 D40 -1.60265 0.00030 0.00000 0.00155 0.00155 -1.60110 D41 0.27146 0.00020 0.00000 0.01583 0.01581 0.28727 D42 2.90699 -0.00005 0.00000 -0.01143 -0.01146 2.89553 Item Value Threshold Converged? Maximum Force 0.014561 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.122256 0.001800 NO RMS Displacement 0.033811 0.001200 NO Predicted change in Energy=-2.733777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015739 1.204478 -0.245908 2 1 0 1.323971 2.123984 0.217405 3 1 0 0.861844 1.269757 -1.306107 4 6 0 1.412438 -0.001734 0.307159 5 1 0 1.783428 0.000869 1.317211 6 6 0 1.004956 -1.202952 -0.240223 7 1 0 1.294570 -2.126018 0.227462 8 1 0 0.842761 -1.271353 -1.298523 9 6 0 -1.006034 -1.202248 0.240230 10 1 0 -1.296051 -2.124955 -0.227939 11 1 0 -0.844682 -1.271121 1.298633 12 6 0 -1.412288 -0.000642 -0.307224 13 1 0 -1.782384 0.002210 -1.317620 14 6 0 -1.014913 1.205287 0.245944 15 1 0 -1.322367 2.124982 -0.217501 16 1 0 -0.861323 1.270450 1.306202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074783 0.000000 3 H 1.073298 1.806752 0.000000 4 C 1.384991 2.129451 2.126610 0.000000 5 H 2.116923 2.434809 3.056337 1.076033 0.000000 6 C 2.407460 3.373381 2.696457 1.381518 2.116791 7 H 3.375504 4.250116 3.751050 2.129044 2.439300 8 H 2.695860 3.749389 2.541194 2.124777 3.057036 9 C 3.180601 4.061190 3.462794 2.700874 3.223116 10 H 4.053371 5.011620 4.164496 3.482860 4.048433 11 H 3.460543 4.171192 4.019075 2.772896 2.919805 12 C 2.711344 3.503767 2.789867 2.890769 3.584883 13 H 3.228545 4.062963 2.932363 3.584245 4.433661 14 C 2.089370 2.513006 2.436234 2.711583 3.229389 15 H 2.512941 2.681837 2.585972 3.503905 4.063639 16 H 2.436546 2.586408 3.129451 2.790435 2.933712 6 7 8 9 10 6 C 0.000000 7 H 1.074550 0.000000 8 H 1.072839 1.806436 0.000000 9 C 2.067588 2.479172 2.406362 0.000000 10 H 2.478886 2.630344 2.539548 1.074561 0.000000 11 H 2.407049 2.540601 3.097205 1.072844 1.806430 12 C 2.700575 3.482842 2.771755 1.381522 2.128967 13 H 3.222183 4.047750 2.917827 2.116680 2.439007 14 C 3.180541 4.053597 3.459780 2.407558 3.375517 15 H 4.061046 5.011722 4.170310 3.373432 4.250031 16 H 3.462967 4.165039 4.018613 2.696566 3.751180 11 12 13 14 15 11 H 0.000000 12 C 2.124869 0.000000 13 H 3.057031 1.076048 0.000000 14 C 2.696243 1.384978 2.116869 0.000000 15 H 3.749715 2.129417 2.434756 1.074779 0.000000 16 H 2.541636 2.126588 3.056342 1.073305 1.806781 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 -1.011956 1.204390 0.260294 2 1 0 -1.326579 2.123953 -0.198590 3 1 0 -0.843008 1.269637 1.318202 4 6 0 -1.416677 -0.001749 -0.287087 5 1 0 -1.801974 0.000923 -1.291769 6 6 0 -1.001668 -1.203040 0.254448 7 1 0 -1.298053 -2.126055 -0.209081 8 1 0 -0.824470 -1.271477 1.310336 9 6 0 1.002296 -1.202678 -0.254519 10 1 0 1.298775 -2.125438 0.209481 11 1 0 0.825916 -1.271516 -1.310524 12 6 0 1.416490 -0.001146 0.287115 13 1 0 1.800900 0.001637 1.292153 14 6 0 1.011506 1.204855 -0.260348 15 1 0 1.325668 2.124495 0.198688 16 1 0 0.842883 1.270051 -1.318317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984730 3.9247629 2.4368084 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 230.8596102565 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000001 -0.006412 0.000086 Ang= -0.73 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=4724605. 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) = -231.618676836 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.004172837 -0.000247911 0.001664571 2 1 -0.000161158 0.000477766 -0.000082953 3 1 0.000139178 0.000314826 -0.000168020 4 6 0.002738955 0.003966306 0.000856549 5 1 -0.000118024 -0.000247283 -0.000079651 6 6 -0.006906311 -0.003591874 -0.000154472 7 1 0.001177937 -0.000389711 -0.000372774 8 1 0.001733552 -0.000278238 -0.000768616 9 6 0.006887728 -0.003598221 0.000146105 10 1 -0.001184770 -0.000386494 0.000383201 11 1 -0.001696592 -0.000262011 0.000760895 12 6 -0.002739358 0.003955268 -0.000874145 13 1 0.000096229 -0.000239408 0.000092663 14 6 0.004167936 -0.000271765 -0.001650603 15 1 0.000167962 0.000481457 0.000082672 16 1 -0.000130427 0.000317292 0.000164577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906311 RMS 0.002145149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693477 RMS 0.000941219 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05247 0.00816 0.01498 0.01919 0.02381 Eigenvalues --- 0.02436 0.03553 0.04591 0.06025 0.06154 Eigenvalues --- 0.06237 0.06357 0.06933 0.07142 0.07319 Eigenvalues --- 0.07830 0.07949 0.08061 0.08387 0.08566 Eigenvalues --- 0.09113 0.09496 0.11352 0.14242 0.14932 Eigenvalues --- 0.15281 0.16928 0.22068 0.36483 0.36486 Eigenvalues --- 0.36664 0.36666 0.36698 0.36701 0.36810 Eigenvalues --- 0.36812 0.36896 0.36898 0.44087 0.47201 Eigenvalues --- 0.48999 0.49630 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A6 1 -0.63338 0.58858 0.11352 0.11336 -0.10622 A25 R12 R6 D33 D19 1 -0.10619 0.09442 0.09440 -0.09386 -0.09382 RFO step: Lambda0=1.268574836D-06 Lambda=-1.33686283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01833287 RMS(Int)= 0.00032016 Iteration 2 RMS(Cart)= 0.00023967 RMS(Int)= 0.00023200 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00033 0.00000 0.00188 0.00188 2.03292 R2 2.02824 0.00017 0.00000 0.00104 0.00104 2.02928 R3 2.61725 0.00055 0.00000 0.00652 0.00654 2.62380 R4 3.94834 -0.00383 0.00000 -0.14125 -0.14121 3.80712 R5 2.03341 -0.00012 0.00000 -0.00045 -0.00045 2.03296 R6 2.61069 0.00469 0.00000 0.01443 0.01441 2.62510 R7 2.03061 0.00049 0.00000 0.00248 0.00248 2.03309 R8 2.02737 0.00051 0.00000 0.00223 0.00223 2.02960 R9 3.90717 -0.00180 0.00000 -0.09886 -0.09890 3.80827 R10 2.03063 0.00048 0.00000 0.00246 0.00246 2.03308 R11 2.02738 0.00051 0.00000 0.00222 0.00222 2.02960 R12 2.61070 0.00468 0.00000 0.01442 0.01440 2.62510 R13 2.03344 -0.00012 0.00000 -0.00047 -0.00047 2.03297 R14 2.61723 0.00056 0.00000 0.00655 0.00657 2.62380 R15 2.03104 0.00033 0.00000 0.00188 0.00188 2.03292 R16 2.02825 0.00016 0.00000 0.00103 0.00103 2.02929 A1 1.99863 -0.00016 0.00000 -0.01048 -0.01063 1.98800 A2 2.08382 0.00014 0.00000 -0.00323 -0.00340 2.08042 A3 1.74865 -0.00027 0.00000 0.00205 0.00199 1.75064 A4 2.08116 -0.00003 0.00000 -0.00534 -0.00579 2.07537 A5 1.66409 -0.00019 0.00000 0.01330 0.01330 1.67738 A6 1.75657 0.00052 0.00000 0.02122 0.02132 1.77789 A7 2.06178 0.00013 0.00000 0.00090 0.00083 2.06260 A8 2.11128 0.00023 0.00000 -0.00628 -0.00676 2.10452 A9 2.06658 -0.00041 0.00000 -0.00455 -0.00459 2.06199 A10 2.08860 0.00000 0.00000 -0.00872 -0.00917 2.07942 A11 2.08389 -0.00042 0.00000 -0.01019 -0.01095 2.07294 A12 1.76656 -0.00057 0.00000 0.01117 0.01123 1.77779 A13 1.99909 -0.00032 0.00000 -0.01211 -0.01301 1.98608 A14 1.73280 0.00075 0.00000 0.02098 0.02101 1.75382 A15 1.65309 0.00138 0.00000 0.03098 0.03106 1.68415 A16 1.73247 0.00075 0.00000 0.02121 0.02124 1.75371 A17 1.65384 0.00134 0.00000 0.03032 0.03041 1.68425 A18 1.76626 -0.00054 0.00000 0.01143 0.01149 1.77776 A19 1.99905 -0.00032 0.00000 -0.01206 -0.01295 1.98611 A20 2.08845 0.00000 0.00000 -0.00856 -0.00903 2.07942 A21 2.08403 -0.00043 0.00000 -0.01034 -0.01109 2.07294 A22 2.06637 -0.00038 0.00000 -0.00438 -0.00443 2.06194 A23 2.11143 0.00019 0.00000 -0.00645 -0.00692 2.10451 A24 2.06169 0.00015 0.00000 0.00097 0.00091 2.06259 A25 1.75635 0.00055 0.00000 0.02142 0.02152 1.77787 A26 1.74858 -0.00027 0.00000 0.00206 0.00200 1.75058 A27 1.66442 -0.00021 0.00000 0.01301 0.01300 1.67743 A28 2.08378 0.00014 0.00000 -0.00317 -0.00334 2.08044 A29 2.08113 -0.00003 0.00000 -0.00534 -0.00578 2.07535 A30 1.99868 -0.00016 0.00000 -0.01051 -0.01065 1.98802 D1 0.28662 0.00006 0.00000 0.02332 0.02331 0.30993 D2 3.11049 -0.00017 0.00000 -0.01263 -0.01265 3.09784 D3 2.89489 -0.00009 0.00000 -0.01897 -0.01890 2.87600 D4 -0.56442 -0.00033 0.00000 -0.05493 -0.05485 -0.61927 D5 -1.60198 -0.00001 0.00000 0.00819 0.00819 -1.59380 D6 1.22189 -0.00024 0.00000 -0.02777 -0.02777 1.19412 D7 -3.10675 -0.00007 0.00000 0.00113 0.00112 -3.10563 D8 1.03392 -0.00031 0.00000 -0.00333 -0.00339 1.03053 D9 -0.99282 -0.00004 0.00000 0.00394 0.00399 -0.98883 D10 1.14981 0.00019 0.00000 0.00830 0.00841 1.15822 D11 -0.99271 -0.00005 0.00000 0.00384 0.00390 -0.98881 D12 -3.01945 0.00022 0.00000 0.01111 0.01128 -3.00817 D13 -0.96410 0.00017 0.00000 0.00547 0.00550 -0.95860 D14 -3.10661 -0.00008 0.00000 0.00101 0.00099 -3.10563 D15 1.14983 0.00019 0.00000 0.00827 0.00837 1.15820 D16 -3.10142 -0.00065 0.00000 0.00068 0.00080 -3.10062 D17 0.55662 0.00104 0.00000 0.07071 0.07041 0.62704 D18 -1.22362 -0.00012 0.00000 0.03016 0.03010 -1.19352 D19 -0.27840 -0.00079 0.00000 -0.03441 -0.03419 -0.31259 D20 -2.90354 0.00090 0.00000 0.03562 0.03543 -2.86812 D21 1.59940 -0.00026 0.00000 -0.00493 -0.00489 1.59452 D22 3.10726 -0.00018 0.00000 -0.00306 -0.00317 3.10409 D23 -1.15419 -0.00008 0.00000 -0.00510 -0.00512 -1.15931 D24 0.96198 -0.00027 0.00000 -0.00483 -0.00493 0.95705 D25 -1.03027 -0.00010 0.00000 -0.00159 -0.00173 -1.03200 D26 0.99146 -0.00001 0.00000 -0.00363 -0.00368 0.98778 D27 3.10763 -0.00019 0.00000 -0.00337 -0.00349 3.10414 D28 0.99138 -0.00001 0.00000 -0.00359 -0.00364 0.98775 D29 3.01311 0.00009 0.00000 -0.00563 -0.00558 3.00753 D30 -1.15390 -0.00009 0.00000 -0.00537 -0.00539 -1.15929 D31 1.59858 -0.00024 0.00000 -0.00434 -0.00429 1.59428 D32 -1.22393 -0.00010 0.00000 0.03041 0.03036 -1.19357 D33 -0.27858 -0.00080 0.00000 -0.03432 -0.03410 -0.31267 D34 -3.10108 -0.00066 0.00000 0.00043 0.00055 -3.10053 D35 -2.90362 0.00089 0.00000 0.03555 0.03536 -2.86826 D36 0.55707 0.00102 0.00000 0.07030 0.07001 0.62707 D37 1.22224 -0.00026 0.00000 -0.02806 -0.02806 1.19417 D38 3.11060 -0.00017 0.00000 -0.01276 -0.01278 3.09782 D39 -0.56433 -0.00033 0.00000 -0.05499 -0.05492 -0.61924 D40 -1.60110 -0.00003 0.00000 0.00755 0.00755 -1.59355 D41 0.28727 0.00006 0.00000 0.02284 0.02283 0.31010 D42 2.89553 -0.00010 0.00000 -0.01938 -0.01931 2.87622 Item Value Threshold Converged? Maximum Force 0.004693 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.068377 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-7.062513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979577 1.205718 -0.236552 2 1 0 1.289460 2.126585 0.225260 3 1 0 0.840470 1.276997 -1.298966 4 6 0 1.403772 -0.000138 0.305455 5 1 0 1.776951 -0.000275 1.314452 6 6 0 0.979056 -1.206751 -0.236231 7 1 0 1.291387 -2.127048 0.225269 8 1 0 0.847589 -1.278147 -1.299780 9 6 0 -0.980065 -1.206013 0.236088 10 1 0 -1.293000 -2.126044 -0.225532 11 1 0 -0.848751 -1.277573 1.299644 12 6 0 -1.403822 0.000955 -0.305558 13 1 0 -1.776775 0.001143 -1.314644 14 6 0 -0.978730 1.206454 0.236546 15 1 0 -1.287843 2.127597 -0.225225 16 1 0 -0.839610 1.277535 1.298974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 H 1.073850 1.801848 0.000000 4 C 1.388453 2.131302 2.126628 0.000000 5 H 2.120339 2.438754 3.055875 1.075796 0.000000 6 C 2.412469 3.379416 2.705109 1.389144 2.120575 7 H 3.379028 4.253634 3.756879 2.131386 2.438289 8 H 2.705080 3.756754 2.555154 2.125894 3.054648 9 C 3.143251 4.032006 3.440359 2.672382 3.196531 10 H 4.033034 4.995716 4.157480 3.474767 4.039189 11 H 3.445201 4.161075 4.016474 2.773826 2.919935 12 C 2.671480 3.471865 2.766223 2.873313 3.569559 13 H 3.195428 4.036163 2.911704 3.569398 4.420533 14 C 2.014643 2.447745 2.381651 2.671503 3.195598 15 H 2.447689 2.616377 2.531039 3.471840 4.036261 16 H 2.381688 2.531144 3.093858 2.766278 2.911946 6 7 8 9 10 6 C 0.000000 7 H 1.075863 0.000000 8 H 1.074019 1.800934 0.000000 9 C 2.015252 2.451105 2.388391 0.000000 10 H 2.451011 2.623410 2.540681 1.075862 0.000000 11 H 2.388473 2.540881 3.103960 1.074018 1.800950 12 C 2.672352 3.474813 2.773703 1.389144 2.131387 13 H 3.196340 4.039078 2.919605 2.120553 2.438264 14 C 3.143247 4.033087 3.445138 2.412467 3.379027 15 H 4.031976 4.995736 4.160989 3.379422 4.253645 16 H 3.440360 4.157544 4.016425 2.705081 3.756865 11 12 13 14 15 11 H 0.000000 12 C 2.125890 0.000000 13 H 3.054643 1.075802 0.000000 14 C 2.705080 1.388456 2.120340 0.000000 15 H 3.756755 2.131318 2.438790 1.075773 0.000000 16 H 2.555124 2.126621 3.055888 1.073852 1.801860 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 -0.974036 1.205997 0.256972 2 1 0 -1.293197 2.126984 -0.198238 3 1 0 -0.812714 1.277198 1.316244 4 6 0 -1.409885 0.000302 -0.276072 5 1 0 -1.804085 0.000322 -1.277043 6 6 0 -0.974343 -1.206471 0.256585 7 1 0 -1.296571 -2.126649 -0.198302 8 1 0 -0.820685 -1.277943 1.317150 9 6 0 0.974471 -1.206385 -0.256606 10 1 0 1.296680 -2.126536 0.198348 11 1 0 0.820917 -1.277869 -1.317184 12 6 0 1.409875 0.000422 0.276086 13 1 0 1.803851 0.000455 1.277151 14 6 0 0.973947 1.206082 -0.256982 15 1 0 1.292965 2.127107 0.198243 16 1 0 0.812662 1.277242 -1.316266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916141 4.0528009 2.4780450 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 231.9895702682 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000005 -0.003440 0.000085 Ang= -0.39 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) = -231.619292883 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.000143676 -0.000097798 -0.000565376 2 1 0.000528440 -0.000075425 -0.000038126 3 1 0.000638911 0.000140407 -0.000346305 4 6 0.001293690 0.000080398 0.000741364 5 1 -0.000039783 0.000058936 0.000117786 6 6 -0.000477569 -0.000045215 -0.000446741 7 1 0.000346487 0.000100708 0.000098052 8 1 0.000015793 -0.000162044 -0.000238411 9 6 0.000480452 -0.000046983 0.000444986 10 1 -0.000351241 0.000101154 -0.000094250 11 1 -0.000013231 -0.000164021 0.000238652 12 6 -0.001285975 0.000083085 -0.000750063 13 1 0.000033082 0.000061575 -0.000111994 14 6 0.000146003 -0.000103483 0.000567529 15 1 -0.000531438 -0.000074369 0.000038238 16 1 -0.000639946 0.000143078 0.000344660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293690 RMS 0.000412719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685208 RMS 0.000288380 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05258 0.00830 0.01477 0.02016 0.02391 Eigenvalues --- 0.02479 0.03544 0.04522 0.06012 0.06164 Eigenvalues --- 0.06223 0.06406 0.07043 0.07111 0.07299 Eigenvalues --- 0.07748 0.08004 0.08013 0.08463 0.08644 Eigenvalues --- 0.09243 0.09710 0.11506 0.14528 0.14758 Eigenvalues --- 0.15121 0.16980 0.22075 0.36483 0.36486 Eigenvalues --- 0.36664 0.36666 0.36698 0.36701 0.36810 Eigenvalues --- 0.36814 0.36896 0.36900 0.44041 0.47172 Eigenvalues --- 0.48994 0.49601 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 A6 1 -0.64775 0.57300 0.11535 0.11516 -0.10241 A25 D33 D19 R12 R6 1 -0.10236 -0.09630 -0.09627 0.09567 0.09564 RFO step: Lambda0=6.384240607D-06 Lambda=-6.31114786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408296 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00007 0.00000 0.00012 0.00012 2.03304 R2 2.02928 0.00027 0.00000 0.00068 0.00068 2.02997 R3 2.62380 0.00032 0.00000 0.00107 0.00107 2.62487 R4 3.80712 0.00169 0.00000 0.00917 0.00917 3.81630 R5 2.03296 0.00010 0.00000 0.00026 0.00026 2.03322 R6 2.62510 0.00046 0.00000 -0.00033 -0.00033 2.62477 R7 2.03309 0.00006 0.00000 0.00005 0.00005 2.03314 R8 2.02960 0.00024 0.00000 0.00054 0.00054 2.03014 R9 3.80827 0.00058 0.00000 0.01750 0.01750 3.82578 R10 2.03308 0.00006 0.00000 0.00005 0.00005 2.03313 R11 2.02960 0.00025 0.00000 0.00055 0.00055 2.03015 R12 2.62510 0.00046 0.00000 -0.00033 -0.00033 2.62477 R13 2.03297 0.00009 0.00000 0.00025 0.00025 2.03322 R14 2.62380 0.00032 0.00000 0.00106 0.00106 2.62486 R15 2.03292 0.00007 0.00000 0.00012 0.00012 2.03304 R16 2.02929 0.00027 0.00000 0.00068 0.00068 2.02997 A1 1.98800 -0.00006 0.00000 -0.00131 -0.00133 1.98667 A2 2.08042 -0.00035 0.00000 -0.00322 -0.00323 2.07718 A3 1.75064 0.00037 0.00000 0.00317 0.00318 1.75382 A4 2.07537 0.00003 0.00000 -0.00055 -0.00057 2.07481 A5 1.67738 0.00035 0.00000 0.00531 0.00531 1.68270 A6 1.77789 -0.00001 0.00000 0.00099 0.00099 1.77888 A7 2.06260 0.00014 0.00000 0.00033 0.00033 2.06293 A8 2.10452 -0.00034 0.00000 -0.00155 -0.00155 2.10296 A9 2.06199 0.00017 0.00000 0.00091 0.00091 2.06290 A10 2.07942 -0.00031 0.00000 -0.00233 -0.00233 2.07710 A11 2.07294 0.00014 0.00000 0.00243 0.00243 2.07537 A12 1.77779 0.00020 0.00000 -0.00078 -0.00078 1.77700 A13 1.98608 0.00002 0.00000 0.00065 0.00065 1.98673 A14 1.75382 0.00011 0.00000 0.00118 0.00118 1.75499 A15 1.68415 -0.00003 0.00000 -0.00160 -0.00160 1.68255 A16 1.75371 0.00011 0.00000 0.00124 0.00124 1.75494 A17 1.68425 -0.00003 0.00000 -0.00163 -0.00163 1.68261 A18 1.77776 0.00020 0.00000 -0.00078 -0.00078 1.77698 A19 1.98611 0.00002 0.00000 0.00062 0.00063 1.98673 A20 2.07942 -0.00031 0.00000 -0.00232 -0.00232 2.07710 A21 2.07294 0.00014 0.00000 0.00243 0.00243 2.07536 A22 2.06194 0.00017 0.00000 0.00094 0.00094 2.06289 A23 2.10451 -0.00034 0.00000 -0.00155 -0.00155 2.10296 A24 2.06259 0.00013 0.00000 0.00033 0.00033 2.06292 A25 1.77787 -0.00001 0.00000 0.00099 0.00099 1.77886 A26 1.75058 0.00037 0.00000 0.00321 0.00321 1.75379 A27 1.67743 0.00035 0.00000 0.00531 0.00531 1.68273 A28 2.08044 -0.00035 0.00000 -0.00324 -0.00325 2.07719 A29 2.07535 0.00003 0.00000 -0.00054 -0.00056 2.07479 A30 1.98802 -0.00006 0.00000 -0.00132 -0.00134 1.98668 D1 0.30993 0.00030 0.00000 0.00465 0.00464 0.31457 D2 3.09784 0.00022 0.00000 0.00384 0.00383 3.10167 D3 2.87600 -0.00043 0.00000 -0.00531 -0.00530 2.87070 D4 -0.61927 -0.00051 0.00000 -0.00612 -0.00611 -0.62539 D5 -1.59380 0.00000 0.00000 0.00146 0.00147 -1.59233 D6 1.19412 -0.00008 0.00000 0.00065 0.00066 1.19477 D7 -3.10563 -0.00007 0.00000 0.00104 0.00104 -3.10459 D8 1.03053 0.00017 0.00000 0.00300 0.00301 1.03354 D9 -0.98883 0.00007 0.00000 0.00237 0.00237 -0.98646 D10 1.15822 -0.00018 0.00000 0.00039 0.00039 1.15860 D11 -0.98881 0.00007 0.00000 0.00236 0.00236 -0.98645 D12 -3.00817 -0.00003 0.00000 0.00172 0.00172 -3.00645 D13 -0.95860 -0.00032 0.00000 -0.00093 -0.00093 -0.95953 D14 -3.10563 -0.00007 0.00000 0.00104 0.00104 -3.10459 D15 1.15820 -0.00018 0.00000 0.00040 0.00040 1.15860 D16 -3.10062 -0.00015 0.00000 -0.00031 -0.00031 -3.10093 D17 0.62704 0.00012 0.00000 -0.00190 -0.00190 0.62513 D18 -1.19352 -0.00002 0.00000 -0.00037 -0.00036 -1.19388 D19 -0.31259 -0.00024 0.00000 -0.00124 -0.00124 -0.31383 D20 -2.86812 0.00003 0.00000 -0.00283 -0.00283 -2.87094 D21 1.59452 -0.00011 0.00000 -0.00129 -0.00129 1.59323 D22 3.10409 0.00006 0.00000 -0.00002 -0.00002 3.10407 D23 -1.15931 0.00009 0.00000 0.00047 0.00047 -1.15884 D24 0.95705 0.00028 0.00000 0.00231 0.00231 0.95936 D25 -1.03200 -0.00017 0.00000 -0.00238 -0.00238 -1.03439 D26 0.98778 -0.00013 0.00000 -0.00189 -0.00189 0.98588 D27 3.10414 0.00006 0.00000 -0.00005 -0.00005 3.10409 D28 0.98775 -0.00013 0.00000 -0.00188 -0.00188 0.98587 D29 3.00753 -0.00010 0.00000 -0.00138 -0.00139 3.00614 D30 -1.15929 0.00009 0.00000 0.00046 0.00046 -1.15884 D31 1.59428 -0.00010 0.00000 -0.00117 -0.00116 1.59312 D32 -1.19357 -0.00002 0.00000 -0.00036 -0.00036 -1.19393 D33 -0.31267 -0.00024 0.00000 -0.00119 -0.00119 -0.31386 D34 -3.10053 -0.00016 0.00000 -0.00038 -0.00038 -3.10091 D35 -2.86826 0.00003 0.00000 -0.00274 -0.00274 -2.87100 D36 0.62707 0.00012 0.00000 -0.00193 -0.00193 0.62514 D37 1.19417 -0.00008 0.00000 0.00065 0.00065 1.19482 D38 3.09782 0.00022 0.00000 0.00387 0.00386 3.10168 D39 -0.61924 -0.00051 0.00000 -0.00612 -0.00612 -0.62536 D40 -1.59355 0.00000 0.00000 0.00133 0.00133 -1.59222 D41 0.31010 0.00030 0.00000 0.00455 0.00455 0.31464 D42 2.87622 -0.00043 0.00000 -0.00544 -0.00544 2.87078 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.015172 0.001800 NO RMS Displacement 0.004083 0.001200 NO Predicted change in Energy=-2.835815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981951 1.205469 -0.237101 2 1 0 1.295359 2.125066 0.225009 3 1 0 0.848498 1.277641 -1.300545 4 6 0 1.407715 -0.000336 0.305242 5 1 0 1.780147 -0.000450 1.314659 6 6 0 0.983443 -1.206270 -0.237856 7 1 0 1.297476 -2.125761 0.224160 8 1 0 0.849672 -1.278439 -1.301355 9 6 0 -0.984427 -1.205529 0.237695 10 1 0 -1.299116 -2.124754 -0.224398 11 1 0 -0.850774 -1.277857 1.301199 12 6 0 -1.407747 0.000761 -0.305354 13 1 0 -1.780071 0.000993 -1.314813 14 6 0 -0.981085 1.206202 0.237086 15 1 0 -1.293760 2.126075 -0.224969 16 1 0 -0.847616 1.278186 1.300541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 H 1.074212 1.801424 0.000000 4 C 1.389020 2.129881 2.127087 0.000000 5 H 2.121160 2.437248 3.056269 1.075932 0.000000 6 C 2.411740 3.377771 2.705057 1.388970 2.121095 7 H 3.377781 4.250827 3.756255 2.129825 2.437028 8 H 2.705537 3.756630 2.556080 2.127466 3.056562 9 C 3.147218 4.036142 3.448468 2.679439 3.202333 10 H 4.036560 4.999424 4.164929 3.481467 4.045149 11 H 3.448501 4.164608 4.023329 2.779347 2.924671 12 C 2.677058 3.478611 2.776954 2.880913 3.575908 13 H 3.200155 4.042401 2.922227 3.575831 4.425979 14 C 2.019497 2.454924 2.390981 2.677079 3.200247 15 H 2.454898 2.627930 2.542828 3.478609 4.042459 16 H 2.391014 2.542894 3.105230 2.777005 2.922371 6 7 8 9 10 6 C 0.000000 7 H 1.075889 0.000000 8 H 1.074306 1.801577 0.000000 9 C 2.024515 2.460505 2.395393 0.000000 10 H 2.460462 2.635051 2.548210 1.075888 0.000000 11 H 2.395448 2.548319 3.108827 1.074307 1.801581 12 C 2.679417 3.481481 2.779265 1.388970 2.129829 13 H 3.202239 4.045098 2.924496 2.121092 2.437032 14 C 3.147216 4.036581 3.448466 2.411734 3.377778 15 H 4.036130 4.999432 4.164567 3.377770 4.250832 16 H 3.448473 4.164957 4.023305 2.705032 3.756234 11 12 13 14 15 11 H 0.000000 12 C 2.127462 0.000000 13 H 3.056562 1.075934 0.000000 14 C 2.705526 1.389018 2.121155 0.000000 15 H 3.756618 2.129885 2.437258 1.075837 0.000000 16 H 2.556046 2.127078 3.056268 1.074212 1.801428 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 -0.976669 1.205775 0.256353 2 1 0 -1.298763 2.125503 -0.199480 3 1 0 -0.822293 1.277865 1.316968 4 6 0 -1.413473 0.000146 -0.277535 5 1 0 -1.805692 0.000202 -1.279431 6 6 0 -0.979050 -1.205963 0.257082 7 1 0 -1.302456 -2.125322 -0.198687 8 1 0 -0.824408 -1.278214 1.317742 9 6 0 0.979083 -1.205944 -0.257093 10 1 0 1.302459 -2.125301 0.198699 11 1 0 0.824507 -1.278190 -1.317763 12 6 0 1.413458 0.000171 0.277551 13 1 0 1.805570 0.000233 1.279490 14 6 0 0.976658 1.205789 -0.256362 15 1 0 1.298708 2.125530 0.199473 16 1 0 0.822319 1.277854 -1.316984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925661 4.0288660 2.4702893 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 231.7317850775 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000487 0.000017 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) = -231.619321529 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000607537 0.000509793 -0.000203272 2 1 0.000157468 0.000094986 -0.000023176 3 1 0.000099961 0.000007268 -0.000046129 4 6 -0.000150038 -0.000683494 0.000180672 5 1 -0.000044545 -0.000005996 -0.000046329 6 6 0.000313611 0.000116475 0.000025501 7 1 -0.000033088 -0.000078312 0.000023114 8 1 -0.000131432 0.000039767 0.000094962 9 6 -0.000312792 0.000116838 -0.000026430 10 1 0.000030919 -0.000078241 -0.000022328 11 1 0.000133877 0.000039119 -0.000095298 12 6 0.000149851 -0.000685194 -0.000183385 13 1 0.000041876 -0.000006003 0.000048271 14 6 0.000609272 0.000509152 0.000204881 15 1 -0.000158335 0.000095347 0.000023007 16 1 -0.000099068 0.000008493 0.000045939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685194 RMS 0.000241032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622363 RMS 0.000120034 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06212 0.00816 0.01478 0.02054 0.02392 Eigenvalues --- 0.02453 0.03548 0.04524 0.06010 0.06028 Eigenvalues --- 0.06225 0.06282 0.07043 0.07081 0.07288 Eigenvalues --- 0.07705 0.07995 0.08004 0.08176 0.08503 Eigenvalues --- 0.09248 0.10510 0.11516 0.14749 0.15112 Eigenvalues --- 0.15352 0.16972 0.22075 0.36484 0.36494 Eigenvalues --- 0.36660 0.36664 0.36696 0.36699 0.36806 Eigenvalues --- 0.36810 0.36896 0.36933 0.44065 0.47221 Eigenvalues --- 0.48996 0.49626 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 D38 1 0.63985 -0.54466 -0.11553 -0.11551 0.11157 D2 D17 D36 R14 R3 1 0.11134 -0.10661 -0.10655 0.10641 0.10640 RFO step: Lambda0=2.211469076D-06 Lambda=-4.50036677D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131196 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00012 0.00000 0.00031 0.00031 2.03335 R2 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 R3 2.62487 0.00062 0.00000 0.00053 0.00053 2.62539 R4 3.81630 -0.00025 0.00000 0.00206 0.00206 3.81836 R5 2.03322 -0.00006 0.00000 -0.00015 -0.00015 2.03307 R6 2.62477 -0.00016 0.00000 0.00054 0.00054 2.62532 R7 2.03314 0.00007 0.00000 0.00020 0.00020 2.03334 R8 2.03014 -0.00008 0.00000 -0.00015 -0.00015 2.02999 R9 3.82578 -0.00014 0.00000 -0.00710 -0.00710 3.81868 R10 2.03313 0.00007 0.00000 0.00020 0.00020 2.03333 R11 2.03015 -0.00008 0.00000 -0.00015 -0.00015 2.02999 R12 2.62477 -0.00016 0.00000 0.00054 0.00054 2.62532 R13 2.03322 -0.00006 0.00000 -0.00015 -0.00015 2.03307 R14 2.62486 0.00062 0.00000 0.00053 0.00053 2.62539 R15 2.03304 0.00012 0.00000 0.00031 0.00031 2.03335 R16 2.02997 0.00003 0.00000 0.00007 0.00007 2.03004 A1 1.98667 -0.00004 0.00000 -0.00031 -0.00031 1.98637 A2 2.07718 0.00004 0.00000 -0.00013 -0.00013 2.07705 A3 1.75382 0.00006 0.00000 0.00136 0.00136 1.75518 A4 2.07481 -0.00007 0.00000 0.00001 0.00001 2.07481 A5 1.68270 0.00016 0.00000 0.00071 0.00071 1.68341 A6 1.77888 -0.00011 0.00000 -0.00122 -0.00122 1.77766 A7 2.06293 -0.00005 0.00000 -0.00023 -0.00023 2.06269 A8 2.10296 0.00010 0.00000 0.00055 0.00055 2.10351 A9 2.06290 -0.00003 0.00000 -0.00027 -0.00027 2.06262 A10 2.07710 0.00005 0.00000 0.00007 0.00007 2.07717 A11 2.07537 0.00000 0.00000 -0.00028 -0.00028 2.07509 A12 1.77700 0.00000 0.00000 0.00051 0.00051 1.77751 A13 1.98673 0.00001 0.00000 -0.00018 -0.00018 1.98655 A14 1.75499 -0.00002 0.00000 -0.00014 -0.00014 1.75486 A15 1.68255 -0.00009 0.00000 0.00029 0.00029 1.68285 A16 1.75494 -0.00002 0.00000 -0.00011 -0.00011 1.75484 A17 1.68261 -0.00009 0.00000 0.00025 0.00025 1.68286 A18 1.77698 0.00000 0.00000 0.00052 0.00052 1.77750 A19 1.98673 0.00001 0.00000 -0.00018 -0.00018 1.98655 A20 2.07710 0.00005 0.00000 0.00007 0.00007 2.07718 A21 2.07536 0.00000 0.00000 -0.00028 -0.00028 2.07508 A22 2.06289 -0.00003 0.00000 -0.00026 -0.00026 2.06262 A23 2.10296 0.00010 0.00000 0.00055 0.00055 2.10351 A24 2.06292 -0.00005 0.00000 -0.00023 -0.00023 2.06269 A25 1.77886 -0.00011 0.00000 -0.00121 -0.00121 1.77765 A26 1.75379 0.00006 0.00000 0.00138 0.00138 1.75517 A27 1.68273 0.00016 0.00000 0.00069 0.00069 1.68343 A28 2.07719 0.00004 0.00000 -0.00014 -0.00014 2.07706 A29 2.07479 -0.00006 0.00000 0.00001 0.00001 2.07481 A30 1.98668 -0.00004 0.00000 -0.00031 -0.00031 1.98637 D1 0.31457 0.00007 0.00000 0.00064 0.00064 0.31522 D2 3.10167 0.00014 0.00000 0.00073 0.00073 3.10240 D3 2.87070 -0.00004 0.00000 -0.00024 -0.00024 2.87045 D4 -0.62539 0.00002 0.00000 -0.00016 -0.00016 -0.62555 D5 -1.59233 0.00005 0.00000 -0.00015 -0.00015 -1.59248 D6 1.19477 0.00012 0.00000 -0.00007 -0.00007 1.19470 D7 -3.10459 0.00005 0.00000 0.00070 0.00070 -3.10390 D8 1.03354 0.00002 0.00000 0.00077 0.00077 1.03431 D9 -0.98646 0.00001 0.00000 0.00061 0.00061 -0.98585 D10 1.15860 0.00004 0.00000 0.00054 0.00054 1.15914 D11 -0.98645 0.00001 0.00000 0.00061 0.00061 -0.98584 D12 -3.00645 -0.00001 0.00000 0.00045 0.00045 -3.00599 D13 -0.95953 0.00008 0.00000 0.00062 0.00062 -0.95891 D14 -3.10459 0.00005 0.00000 0.00069 0.00069 -3.10389 D15 1.15860 0.00004 0.00000 0.00054 0.00054 1.15914 D16 -3.10093 0.00000 0.00000 -0.00117 -0.00117 -3.10211 D17 0.62513 -0.00012 0.00000 -0.00041 -0.00041 0.62472 D18 -1.19388 -0.00001 0.00000 -0.00098 -0.00098 -1.19486 D19 -0.31383 0.00006 0.00000 -0.00109 -0.00109 -0.31491 D20 -2.87094 -0.00006 0.00000 -0.00032 -0.00032 -2.87126 D21 1.59323 0.00005 0.00000 -0.00089 -0.00089 1.59234 D22 3.10407 -0.00001 0.00000 0.00021 0.00021 3.10428 D23 -1.15884 -0.00002 0.00000 0.00007 0.00007 -1.15878 D24 0.95936 -0.00005 0.00000 -0.00002 -0.00002 0.95934 D25 -1.03439 0.00003 0.00000 0.00042 0.00042 -1.03397 D26 0.98588 0.00002 0.00000 0.00028 0.00028 0.98616 D27 3.10409 -0.00001 0.00000 0.00019 0.00019 3.10428 D28 0.98587 0.00002 0.00000 0.00028 0.00028 0.98616 D29 3.00614 0.00000 0.00000 0.00014 0.00014 3.00628 D30 -1.15884 -0.00002 0.00000 0.00006 0.00006 -1.15878 D31 1.59312 0.00005 0.00000 -0.00081 -0.00081 1.59230 D32 -1.19393 -0.00001 0.00000 -0.00095 -0.00095 -1.19488 D33 -0.31386 0.00006 0.00000 -0.00106 -0.00106 -0.31492 D34 -3.10091 0.00000 0.00000 -0.00119 -0.00119 -3.10210 D35 -2.87100 -0.00006 0.00000 -0.00029 -0.00029 -2.87129 D36 0.62514 -0.00012 0.00000 -0.00042 -0.00042 0.62472 D37 1.19482 0.00011 0.00000 -0.00010 -0.00010 1.19472 D38 3.10168 0.00014 0.00000 0.00072 0.00072 3.10240 D39 -0.62536 0.00002 0.00000 -0.00018 -0.00018 -0.62554 D40 -1.59222 0.00005 0.00000 -0.00023 -0.00023 -1.59244 D41 0.31464 0.00007 0.00000 0.00059 0.00059 0.31523 D42 2.87078 -0.00004 0.00000 -0.00031 -0.00031 2.87048 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.003914 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-1.144534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982452 1.206031 -0.237372 2 1 0 1.297426 2.125333 0.224638 3 1 0 0.849605 1.278436 -1.300915 4 6 0 1.406712 -0.000521 0.305203 5 1 0 1.778782 -0.000829 1.314670 6 6 0 0.981563 -1.206579 -0.237668 7 1 0 1.295561 -2.126291 0.224177 8 1 0 0.847845 -1.278665 -1.301099 9 6 0 -0.982535 -1.205840 0.237495 10 1 0 -1.297218 -2.125286 -0.224410 11 1 0 -0.848892 -1.278086 1.300925 12 6 0 -1.406750 0.000576 -0.305310 13 1 0 -1.778785 0.000617 -1.314791 14 6 0 -0.981577 1.206766 0.237353 15 1 0 -1.295832 2.126343 -0.224599 16 1 0 -0.848693 1.278993 1.300904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074251 1.801413 0.000000 4 C 1.389299 2.130185 2.127373 0.000000 5 H 2.121200 2.437302 3.056334 1.075853 0.000000 6 C 2.412610 3.378629 2.706143 1.389257 2.121119 7 H 3.378673 4.251624 3.757253 2.130215 2.437266 8 H 2.706168 3.757286 2.557102 2.127485 3.056429 9 C 3.147029 4.036719 3.448923 2.676916 3.199567 10 H 4.036674 5.000158 4.165698 3.479419 4.042755 11 H 3.448335 4.165133 4.023714 2.776938 2.921686 12 C 2.676943 3.479656 2.777642 2.878940 3.573788 13 H 3.199732 4.043183 2.922576 3.573762 4.423840 14 C 2.020588 2.457189 2.392620 2.676952 3.199763 15 H 2.457176 2.631881 2.545643 3.479653 4.043199 16 H 2.392636 2.545676 3.107037 2.777666 2.922629 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074227 1.801496 0.000000 9 C 2.020758 2.457056 2.392252 0.000000 10 H 2.457040 2.631299 2.545059 1.075994 0.000000 11 H 2.392268 2.545096 3.106356 1.074227 1.801497 12 C 2.676908 3.479425 2.776914 1.389257 2.130219 13 H 3.199538 4.042742 2.921633 2.121119 2.437273 14 C 3.147030 4.036682 3.448331 2.412607 3.378673 15 H 4.036715 5.000160 4.165127 3.378628 4.251629 16 H 3.448929 4.165708 4.023714 2.706132 3.757243 11 12 13 14 15 11 H 0.000000 12 C 2.127481 0.000000 13 H 3.056429 1.075854 0.000000 14 C 2.706157 1.389299 2.121200 0.000000 15 H 3.757275 2.130188 2.437309 1.076000 0.000000 16 H 2.557079 2.127370 3.056334 1.074251 1.801414 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 -0.977156 1.206337 0.256590 2 1 0 -1.300778 2.125777 -0.199125 3 1 0 -0.823430 1.278657 1.317323 4 6 0 -1.412455 -0.000032 -0.277582 5 1 0 -1.804268 -0.000162 -1.279552 6 6 0 -0.977203 -1.206273 0.256810 7 1 0 -1.300564 -2.125847 -0.198806 8 1 0 -0.822665 -1.278445 1.317410 9 6 0 0.977190 -1.206284 -0.256814 10 1 0 1.300521 -2.125868 0.198803 11 1 0 0.822671 -1.278444 -1.317418 12 6 0 1.412449 -0.000051 0.277590 13 1 0 1.804227 -0.000187 1.279574 14 6 0 0.977177 1.206323 -0.256594 15 1 0 1.300797 2.125762 0.199123 16 1 0 0.823471 1.278635 -1.317330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899316 4.0334973 2.4712778 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 231.7492676757 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000008 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) = -231.619322356 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000062764 -0.000002477 -0.000008551 2 1 0.000012305 -0.000012500 0.000003138 3 1 -0.000029572 -0.000015394 0.000004710 4 6 0.000019390 -0.000063143 0.000024312 5 1 -0.000005701 0.000002284 0.000005613 6 6 0.000000325 0.000057896 0.000014228 7 1 0.000027271 0.000013672 -0.000007346 8 1 0.000015762 0.000019847 -0.000007502 9 6 0.000000440 0.000058040 -0.000014129 10 1 -0.000028231 0.000013803 0.000007402 11 1 -0.000015042 0.000019375 0.000007370 12 6 -0.000019818 -0.000063370 -0.000024908 13 1 0.000005042 0.000002314 -0.000005057 14 6 0.000063430 -0.000002827 0.000008937 15 1 -0.000013047 -0.000012483 -0.000003261 16 1 0.000030211 -0.000015039 -0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063430 RMS 0.000025696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077891 RMS 0.000019265 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05842 0.00751 0.01566 0.01915 0.02391 Eigenvalues --- 0.02477 0.03548 0.04524 0.05719 0.06028 Eigenvalues --- 0.06209 0.06228 0.07045 0.07177 0.07385 Eigenvalues --- 0.07747 0.07986 0.08005 0.08302 0.08794 Eigenvalues --- 0.09247 0.10504 0.11515 0.14751 0.15114 Eigenvalues --- 0.15711 0.16974 0.22075 0.36484 0.36496 Eigenvalues --- 0.36664 0.36670 0.36698 0.36706 0.36806 Eigenvalues --- 0.36810 0.36896 0.36942 0.44058 0.47301 Eigenvalues --- 0.48996 0.49720 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A12 D38 1 -0.62194 0.54105 0.11483 0.11472 -0.11039 D2 R14 R3 D36 D17 1 -0.11020 -0.10887 -0.10887 0.10818 0.10811 RFO step: Lambda0=4.836304771D-08 Lambda=-2.90399025D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027853 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R3 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62533 R4 3.81836 -0.00007 0.00000 -0.00053 -0.00053 3.81783 R5 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R6 2.62532 -0.00008 0.00000 -0.00007 -0.00007 2.62525 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R8 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R9 3.81868 0.00004 0.00000 -0.00093 -0.00093 3.81775 R10 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R11 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R12 2.62532 -0.00008 0.00000 -0.00007 -0.00007 2.62525 R13 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R14 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62533 R15 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 A1 1.98637 0.00001 0.00000 0.00011 0.00011 1.98647 A2 2.07705 -0.00002 0.00000 -0.00012 -0.00012 2.07693 A3 1.75518 0.00000 0.00000 0.00013 0.00013 1.75532 A4 2.07481 0.00001 0.00000 0.00001 0.00001 2.07482 A5 1.68341 -0.00002 0.00000 -0.00020 -0.00020 1.68320 A6 1.77766 0.00001 0.00000 0.00007 0.00007 1.77773 A7 2.06269 0.00001 0.00000 0.00015 0.00015 2.06285 A8 2.10351 -0.00003 0.00000 -0.00042 -0.00042 2.10310 A9 2.06262 0.00002 0.00000 0.00019 0.00019 2.06282 A10 2.07717 -0.00002 0.00000 -0.00015 -0.00015 2.07702 A11 2.07509 0.00000 0.00000 -0.00029 -0.00029 2.07479 A12 1.77751 0.00000 0.00000 0.00017 0.00017 1.77767 A13 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A14 1.75486 0.00003 0.00000 0.00037 0.00037 1.75522 A15 1.68285 0.00000 0.00000 0.00035 0.00035 1.68319 A16 1.75484 0.00003 0.00000 0.00038 0.00038 1.75522 A17 1.68286 0.00000 0.00000 0.00033 0.00033 1.68320 A18 1.77750 0.00000 0.00000 0.00017 0.00017 1.77767 A19 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A20 2.07718 -0.00002 0.00000 -0.00016 -0.00016 2.07702 A21 2.07508 0.00000 0.00000 -0.00029 -0.00029 2.07479 A22 2.06262 0.00002 0.00000 0.00019 0.00019 2.06282 A23 2.10351 -0.00003 0.00000 -0.00042 -0.00042 2.10309 A24 2.06269 0.00001 0.00000 0.00015 0.00015 2.06285 A25 1.77765 0.00001 0.00000 0.00008 0.00008 1.77773 A26 1.75517 0.00000 0.00000 0.00014 0.00014 1.75531 A27 1.68343 -0.00002 0.00000 -0.00021 -0.00021 1.68321 A28 2.07706 -0.00002 0.00000 -0.00012 -0.00012 2.07694 A29 2.07481 0.00001 0.00000 0.00002 0.00002 2.07482 A30 1.98637 0.00001 0.00000 0.00011 0.00011 1.98647 D1 0.31522 0.00001 0.00000 0.00030 0.00030 0.31552 D2 3.10240 0.00001 0.00000 0.00012 0.00012 3.10252 D3 2.87045 0.00002 0.00000 0.00034 0.00034 2.87080 D4 -0.62555 0.00002 0.00000 0.00016 0.00016 -0.62539 D5 -1.59248 0.00000 0.00000 0.00015 0.00015 -1.59234 D6 1.19470 0.00000 0.00000 -0.00004 -0.00004 1.19466 D7 -3.10390 -0.00001 0.00000 -0.00034 -0.00034 -3.10423 D8 1.03431 0.00001 0.00000 -0.00028 -0.00028 1.03402 D9 -0.98585 0.00000 0.00000 -0.00037 -0.00037 -0.98621 D10 1.15914 -0.00001 0.00000 -0.00042 -0.00042 1.15872 D11 -0.98584 0.00000 0.00000 -0.00037 -0.00037 -0.98621 D12 -3.00599 -0.00001 0.00000 -0.00045 -0.00045 -3.00645 D13 -0.95891 -0.00002 0.00000 -0.00039 -0.00039 -0.95930 D14 -3.10389 -0.00001 0.00000 -0.00034 -0.00034 -3.10423 D15 1.15914 -0.00001 0.00000 -0.00042 -0.00042 1.15872 D16 -3.10211 -0.00001 0.00000 -0.00046 -0.00046 -3.10256 D17 0.62472 0.00002 0.00000 0.00045 0.00045 0.62517 D18 -1.19486 0.00001 0.00000 0.00003 0.00003 -1.19482 D19 -0.31491 -0.00001 0.00000 -0.00065 -0.00065 -0.31556 D20 -2.87126 0.00001 0.00000 0.00025 0.00025 -2.87101 D21 1.59234 0.00001 0.00000 -0.00016 -0.00016 1.59218 D22 3.10428 0.00001 0.00000 0.00036 0.00036 3.10464 D23 -1.15878 0.00002 0.00000 0.00049 0.00049 -1.15829 D24 0.95934 0.00002 0.00000 0.00033 0.00033 0.95968 D25 -1.03397 -0.00001 0.00000 0.00039 0.00039 -1.03358 D26 0.98616 0.00001 0.00000 0.00052 0.00052 0.98668 D27 3.10428 0.00001 0.00000 0.00036 0.00036 3.10464 D28 0.98616 0.00001 0.00000 0.00052 0.00052 0.98668 D29 3.00628 0.00002 0.00000 0.00065 0.00065 3.00693 D30 -1.15878 0.00002 0.00000 0.00049 0.00049 -1.15829 D31 1.59230 0.00001 0.00000 -0.00013 -0.00013 1.59217 D32 -1.19488 0.00001 0.00000 0.00005 0.00005 -1.19483 D33 -0.31492 -0.00001 0.00000 -0.00064 -0.00064 -0.31556 D34 -3.10210 -0.00001 0.00000 -0.00046 -0.00046 -3.10256 D35 -2.87129 0.00001 0.00000 0.00027 0.00027 -2.87102 D36 0.62472 0.00002 0.00000 0.00045 0.00045 0.62517 D37 1.19472 0.00000 0.00000 -0.00006 -0.00006 1.19467 D38 3.10240 0.00001 0.00000 0.00012 0.00012 3.10252 D39 -0.62554 0.00002 0.00000 0.00015 0.00015 -0.62539 D40 -1.59244 0.00000 0.00000 0.00012 0.00012 -1.59233 D41 0.31523 0.00001 0.00000 0.00029 0.00029 0.31552 D42 2.87048 0.00002 0.00000 0.00032 0.00032 2.87080 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.210018D-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) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0063 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5645 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.878 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4522 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8524 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1837 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5225 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1797 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0131 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8937 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8437 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5458 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4199 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5448 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.421 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8433 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8211 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0135 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8933 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1796 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5222 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1837 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8519 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5636 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4532 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0067 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8776 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0606 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7544 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4649 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8412 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2424 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4514 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8401 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 59.2614 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4848 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4139 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4846 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -172.2308 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9415 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.84 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4138 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7377 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7941 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4602 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.043 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5113 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2344 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8622 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.3931 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9664 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -59.242 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.5028 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.8623 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.5026 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 172.2473 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3932 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2323 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4614 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0437 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7375 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.5125 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.7937 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4526 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7544 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8408 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2404 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0615 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.4662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982452 1.206031 -0.237372 2 1 0 1.297426 2.125333 0.224638 3 1 0 0.849605 1.278436 -1.300915 4 6 0 1.406712 -0.000521 0.305203 5 1 0 1.778782 -0.000829 1.314670 6 6 0 0.981563 -1.206579 -0.237668 7 1 0 1.295561 -2.126291 0.224177 8 1 0 0.847845 -1.278665 -1.301099 9 6 0 -0.982535 -1.205840 0.237495 10 1 0 -1.297218 -2.125286 -0.224410 11 1 0 -0.848892 -1.278086 1.300925 12 6 0 -1.406750 0.000576 -0.305310 13 1 0 -1.778785 0.000617 -1.314791 14 6 0 -0.981577 1.206766 0.237353 15 1 0 -1.295832 2.126343 -0.224599 16 1 0 -0.848693 1.278993 1.300904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074251 1.801413 0.000000 4 C 1.389299 2.130185 2.127373 0.000000 5 H 2.121200 2.437302 3.056334 1.075853 0.000000 6 C 2.412610 3.378629 2.706143 1.389257 2.121119 7 H 3.378673 4.251624 3.757253 2.130215 2.437266 8 H 2.706168 3.757286 2.557102 2.127485 3.056429 9 C 3.147029 4.036719 3.448923 2.676916 3.199567 10 H 4.036674 5.000158 4.165698 3.479419 4.042755 11 H 3.448335 4.165133 4.023714 2.776938 2.921686 12 C 2.676943 3.479656 2.777642 2.878940 3.573788 13 H 3.199732 4.043183 2.922576 3.573762 4.423840 14 C 2.020588 2.457189 2.392620 2.676952 3.199763 15 H 2.457176 2.631881 2.545643 3.479653 4.043199 16 H 2.392636 2.545676 3.107037 2.777666 2.922629 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074227 1.801496 0.000000 9 C 2.020758 2.457056 2.392252 0.000000 10 H 2.457040 2.631299 2.545059 1.075994 0.000000 11 H 2.392268 2.545096 3.106356 1.074227 1.801497 12 C 2.676908 3.479425 2.776914 1.389257 2.130219 13 H 3.199538 4.042742 2.921633 2.121119 2.437273 14 C 3.147030 4.036682 3.448331 2.412607 3.378673 15 H 4.036715 5.000160 4.165127 3.378628 4.251629 16 H 3.448929 4.165708 4.023714 2.706132 3.757243 11 12 13 14 15 11 H 0.000000 12 C 2.127481 0.000000 13 H 3.056429 1.075854 0.000000 14 C 2.706157 1.389299 2.121200 0.000000 15 H 3.757275 2.130188 2.437309 1.076000 0.000000 16 H 2.557079 2.127370 3.056334 1.074251 1.801414 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 -0.977156 1.206337 0.256590 2 1 0 -1.300778 2.125777 -0.199125 3 1 0 -0.823430 1.278657 1.317323 4 6 0 -1.412455 -0.000032 -0.277582 5 1 0 -1.804268 -0.000162 -1.279552 6 6 0 -0.977203 -1.206273 0.256810 7 1 0 -1.300564 -2.125847 -0.198806 8 1 0 -0.822665 -1.278445 1.317410 9 6 0 0.977190 -1.206284 -0.256814 10 1 0 1.300521 -2.125868 0.198803 11 1 0 0.822671 -1.278444 -1.317418 12 6 0 1.412449 -0.000051 0.277590 13 1 0 1.804227 -0.000187 1.279574 14 6 0 0.977177 1.206323 -0.256594 15 1 0 1.300797 2.125762 0.199123 16 1 0 0.823471 1.278635 -1.317330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899316 4.0334973 2.4712778 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03223 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50790 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14418 0.20669 0.27999 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32789 0.33100 0.34108 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38818 0.41870 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57362 0.87998 0.88834 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97942 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09163 1.12136 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29578 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41958 1.43376 Alpha virt. eigenvalues -- 1.45973 1.48833 1.61271 1.62750 1.67668 Alpha virt. eigenvalues -- 1.77721 1.95822 2.00056 2.28254 2.30784 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372903 0.387633 0.397064 0.438376 -0.042385 -0.112757 2 H 0.387633 0.471797 -0.024090 -0.044482 -0.002381 0.003384 3 H 0.397064 -0.024090 0.474412 -0.049721 0.002275 0.000555 4 C 0.438376 -0.044482 -0.049721 5.303613 0.407692 0.438577 5 H -0.042385 -0.002381 0.002275 0.407692 0.468759 -0.042398 6 C -0.112757 0.003384 0.000555 0.438577 -0.042398 5.373055 7 H 0.003382 -0.000062 -0.000042 -0.044482 -0.002378 0.387635 8 H 0.000560 -0.000042 0.001852 -0.049697 0.002274 0.397074 9 C -0.018451 0.000187 0.000460 -0.055776 0.000216 0.093178 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000461 -0.000011 -0.000005 -0.006385 0.000398 -0.020990 12 C -0.055780 0.001084 -0.006373 -0.052683 0.000010 -0.055777 13 H 0.000220 -0.000016 0.000396 0.000010 0.000004 0.000216 14 C 0.093492 -0.010554 -0.020978 -0.055778 0.000220 -0.018451 15 H -0.010554 -0.000291 -0.000562 0.001084 -0.000016 0.000187 16 H -0.020977 -0.000562 0.000957 -0.006372 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000560 -0.018451 0.000187 0.000461 -0.055780 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006373 4 C -0.044482 -0.049697 -0.055776 0.001084 -0.006385 -0.052683 5 H -0.002378 0.002274 0.000216 -0.000016 0.000398 0.000010 6 C 0.387635 0.397074 0.093178 -0.010548 -0.020990 -0.055777 7 H 0.471755 -0.024078 -0.010547 -0.000292 -0.000564 0.001084 8 H -0.024078 0.474345 -0.020992 -0.000564 0.000959 -0.006385 9 C -0.010547 -0.020992 5.373055 0.387635 0.397073 0.438578 10 H -0.000292 -0.000564 0.387635 0.471753 -0.024078 -0.044481 11 H -0.000564 0.000959 0.397073 -0.024078 0.474343 -0.049698 12 C 0.001084 -0.006385 0.438578 -0.044481 -0.049698 5.303617 13 H -0.000016 0.000398 -0.042399 -0.002377 0.002274 0.407692 14 C 0.000187 0.000461 -0.112758 0.003382 0.000560 0.438376 15 H 0.000000 -0.000011 0.003384 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001852 -0.049722 13 14 15 16 1 C 0.000220 0.093492 -0.010554 -0.020977 2 H -0.000016 -0.010554 -0.000291 -0.000562 3 H 0.000396 -0.020978 -0.000562 0.000957 4 C 0.000010 -0.055778 0.001084 -0.006372 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000216 -0.018451 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042399 -0.112758 0.003384 0.000555 10 H -0.002377 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000560 -0.000042 0.001852 12 C 0.407692 0.438376 -0.044482 -0.049722 13 H 0.468761 -0.042386 -0.002381 0.002275 14 C -0.042386 5.372902 0.387633 0.397064 15 H -0.002381 0.387633 0.471796 -0.024089 16 H 0.002275 0.397064 -0.024089 0.474411 Mulliken charges: 1 1 C -0.433372 2 H 0.218406 3 H 0.223811 4 C -0.225058 5 H 0.207331 6 C -0.433399 7 H 0.218428 8 H 0.223852 9 C -0.433398 10 H 0.218430 11 H 0.223852 12 C -0.225058 13 H 0.207330 14 C -0.433371 15 H 0.218407 16 H 0.223810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008845 4 C -0.017727 6 C 0.008882 9 C 0.008883 12 C -0.017728 14 C 0.008846 Electronic spatial extent (au): = 569.9457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6392 ZZ= -36.8764 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4127 YY= 3.3249 ZZ= 2.0877 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0057 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0045 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6874 YYYY= -308.2773 ZZZZ= -86.4895 XXXY= 0.0005 XXXZ= 13.2343 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 2.6507 ZZZY= 0.0000 XXYY= -111.5060 XXZZ= -73.4658 YYZZ= -68.8250 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317492676757D+02 E-N=-1.001838837179D+03 KE= 2.312261273572D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|ALN09|01-Dec-2013|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Tit le Card Required||0,1|C,0.9824520989,1.2060307462,-0.2373719305|H,1.29 74256865,2.1253325508,0.2246376661|H,0.8496049283,1.2784363183,-1.3009 152913|C,1.4067120014,-0.0005211335,0.3052031552|H,1.778782451,-0.0008 290422,1.3146704544|C,0.9815632379,-1.2065792001,-0.2376677434|H,1.295 5605158,-2.1262908125,0.2241774449|H,0.8478453658,-1.2786649672,-1.301 0992686|C,-0.9825347978,-1.2058401355,0.237494987|H,-1.2972182843,-2.1 252864093,-0.2244103044|H,-0.848891881,-1.2780862629,1.3009252129|C,-1 .4067500219,0.0005758002,-0.3053104962|H,-1.778785105,0.0006166913,-1. 3147914436|C,-0.9815770301,1.2067662212,0.2373525536|H,-1.2958317042,2 .126342571,-0.2245987864|H,-0.8486931812,1.2789930842,1.3009038404||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.903e-009|RMSF= 2.570e-005|Dipole=0.0000026,-0.0002491,0.0000015|Quadrupole=-4.0811215 ,2.4720103,1.6091112,0.0024591,1.3946747,-0.0005036|PG=C01 [X(C6H10)]| |@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 16:39:08 2013. 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9824520989,1.2060307462,-0.2373719305 H,0,1.2974256865,2.1253325508,0.2246376661 H,0,0.8496049283,1.2784363183,-1.3009152913 C,0,1.4067120014,-0.0005211335,0.3052031552 H,0,1.778782451,-0.0008290422,1.3146704544 C,0,0.9815632379,-1.2065792001,-0.2376677434 H,0,1.2955605158,-2.1262908125,0.2241774449 H,0,0.8478453658,-1.2786649672,-1.3010992686 C,0,-0.9825347978,-1.2058401355,0.237494987 H,0,-1.2972182843,-2.1252864093,-0.2244103044 H,0,-0.848891881,-1.2780862629,1.3009252129 C,0,-1.4067500219,0.0005758002,-0.3053104962 H,0,-1.778785105,0.0006166913,-1.3147914436 C,0,-0.9815770301,1.2067662212,0.2373525536 H,0,-1.2958317042,2.126342571,-0.2245987864 H,0,-0.8486931812,1.2789930842,1.3009038404 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) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8104 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0063 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5645 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.878 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4522 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8524 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1837 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5225 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1797 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0131 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8937 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8437 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.821 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5458 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4199 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5448 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.421 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8433 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8211 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0135 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8933 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1796 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5222 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1837 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8519 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5636 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4532 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0067 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8776 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8105 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0606 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7544 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4649 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8412 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2424 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4514 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.8401 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 59.2614 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -56.4848 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 66.4139 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -56.4846 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -172.2308 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9415 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.84 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.4138 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7377 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.7941 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4602 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.043 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5113 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2344 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.8622 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -66.3931 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.9664 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -59.242 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 56.5028 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.8623 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 56.5026 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 172.2473 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.3932 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2323 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4614 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -18.0437 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.7375 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -164.5125 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 35.7937 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4526 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7544 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8408 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2404 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0615 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.4662 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982452 1.206031 -0.237372 2 1 0 1.297426 2.125333 0.224638 3 1 0 0.849605 1.278436 -1.300915 4 6 0 1.406712 -0.000521 0.305203 5 1 0 1.778782 -0.000829 1.314670 6 6 0 0.981563 -1.206579 -0.237668 7 1 0 1.295561 -2.126291 0.224177 8 1 0 0.847845 -1.278665 -1.301099 9 6 0 -0.982535 -1.205840 0.237495 10 1 0 -1.297218 -2.125286 -0.224410 11 1 0 -0.848892 -1.278086 1.300925 12 6 0 -1.406750 0.000576 -0.305310 13 1 0 -1.778785 0.000617 -1.314791 14 6 0 -0.981577 1.206766 0.237353 15 1 0 -1.295832 2.126343 -0.224599 16 1 0 -0.848693 1.278993 1.300904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074251 1.801413 0.000000 4 C 1.389299 2.130185 2.127373 0.000000 5 H 2.121200 2.437302 3.056334 1.075853 0.000000 6 C 2.412610 3.378629 2.706143 1.389257 2.121119 7 H 3.378673 4.251624 3.757253 2.130215 2.437266 8 H 2.706168 3.757286 2.557102 2.127485 3.056429 9 C 3.147029 4.036719 3.448923 2.676916 3.199567 10 H 4.036674 5.000158 4.165698 3.479419 4.042755 11 H 3.448335 4.165133 4.023714 2.776938 2.921686 12 C 2.676943 3.479656 2.777642 2.878940 3.573788 13 H 3.199732 4.043183 2.922576 3.573762 4.423840 14 C 2.020588 2.457189 2.392620 2.676952 3.199763 15 H 2.457176 2.631881 2.545643 3.479653 4.043199 16 H 2.392636 2.545676 3.107037 2.777666 2.922629 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074227 1.801496 0.000000 9 C 2.020758 2.457056 2.392252 0.000000 10 H 2.457040 2.631299 2.545059 1.075994 0.000000 11 H 2.392268 2.545096 3.106356 1.074227 1.801497 12 C 2.676908 3.479425 2.776914 1.389257 2.130219 13 H 3.199538 4.042742 2.921633 2.121119 2.437273 14 C 3.147030 4.036682 3.448331 2.412607 3.378673 15 H 4.036715 5.000160 4.165127 3.378628 4.251629 16 H 3.448929 4.165708 4.023714 2.706132 3.757243 11 12 13 14 15 11 H 0.000000 12 C 2.127481 0.000000 13 H 3.056429 1.075854 0.000000 14 C 2.706157 1.389299 2.121200 0.000000 15 H 3.757275 2.130188 2.437309 1.076000 0.000000 16 H 2.557079 2.127370 3.056334 1.074251 1.801414 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 -0.977156 1.206337 0.256590 2 1 0 -1.300778 2.125777 -0.199125 3 1 0 -0.823430 1.278657 1.317323 4 6 0 -1.412455 -0.000032 -0.277582 5 1 0 -1.804268 -0.000162 -1.279552 6 6 0 -0.977203 -1.206273 0.256810 7 1 0 -1.300564 -2.125847 -0.198806 8 1 0 -0.822665 -1.278445 1.317410 9 6 0 0.977190 -1.206284 -0.256814 10 1 0 1.300521 -2.125868 0.198803 11 1 0 0.822671 -1.278444 -1.317418 12 6 0 1.412449 -0.000051 0.277590 13 1 0 1.804227 -0.000187 1.279574 14 6 0 0.977177 1.206323 -0.256594 15 1 0 1.300797 2.125762 0.199123 16 1 0 0.823471 1.278635 -1.317330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899316 4.0334973 2.4712778 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 231.7492676757 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: "\\ic.ac.uk\homes\aln09\CHEMISTRY\3rd Year\Labs\Computational\Transition Structures\chair round 2\chair_ts_guess_optd.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) = -231.619322356 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.74D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 8.40D-10 8.28D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.27D-10 3.04D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D-12 5.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-14 8.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 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= 4.84D-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 8.35D-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= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03223 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50790 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33706 -0.28107 Alpha virt. eigenvalues -- 0.14418 0.20669 0.27999 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32789 0.33100 0.34108 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38818 0.41870 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57362 0.87998 0.88834 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97942 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09163 1.12136 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29578 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41958 1.43376 Alpha virt. eigenvalues -- 1.45973 1.48833 1.61271 1.62750 1.67668 Alpha virt. eigenvalues -- 1.77721 1.95822 2.00056 2.28254 2.30784 Alpha virt. eigenvalues -- 2.75369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372903 0.387633 0.397064 0.438376 -0.042385 -0.112757 2 H 0.387633 0.471797 -0.024090 -0.044482 -0.002381 0.003384 3 H 0.397064 -0.024090 0.474412 -0.049721 0.002275 0.000555 4 C 0.438376 -0.044482 -0.049721 5.303613 0.407692 0.438577 5 H -0.042385 -0.002381 0.002275 0.407692 0.468759 -0.042398 6 C -0.112757 0.003384 0.000555 0.438577 -0.042398 5.373055 7 H 0.003382 -0.000062 -0.000042 -0.044482 -0.002378 0.387635 8 H 0.000560 -0.000042 0.001852 -0.049697 0.002274 0.397074 9 C -0.018451 0.000187 0.000460 -0.055776 0.000216 0.093178 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000461 -0.000011 -0.000005 -0.006385 0.000398 -0.020990 12 C -0.055780 0.001084 -0.006373 -0.052683 0.000010 -0.055777 13 H 0.000220 -0.000016 0.000396 0.000010 0.000004 0.000216 14 C 0.093492 -0.010554 -0.020978 -0.055778 0.000220 -0.018451 15 H -0.010554 -0.000291 -0.000562 0.001084 -0.000016 0.000187 16 H -0.020977 -0.000562 0.000957 -0.006372 0.000396 0.000460 7 8 9 10 11 12 1 C 0.003382 0.000560 -0.018451 0.000187 0.000461 -0.055780 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006373 4 C -0.044482 -0.049697 -0.055776 0.001084 -0.006385 -0.052683 5 H -0.002378 0.002274 0.000216 -0.000016 0.000398 0.000010 6 C 0.387635 0.397074 0.093178 -0.010548 -0.020990 -0.055777 7 H 0.471755 -0.024078 -0.010547 -0.000292 -0.000564 0.001084 8 H -0.024078 0.474345 -0.020992 -0.000564 0.000959 -0.006385 9 C -0.010547 -0.020992 5.373055 0.387635 0.397073 0.438578 10 H -0.000292 -0.000564 0.387635 0.471753 -0.024078 -0.044481 11 H -0.000564 0.000959 0.397073 -0.024078 0.474343 -0.049698 12 C 0.001084 -0.006385 0.438578 -0.044481 -0.049698 5.303617 13 H -0.000016 0.000398 -0.042399 -0.002377 0.002274 0.407692 14 C 0.000187 0.000461 -0.112758 0.003382 0.000560 0.438376 15 H 0.000000 -0.000011 0.003384 -0.000062 -0.000042 -0.044482 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001852 -0.049722 13 14 15 16 1 C 0.000220 0.093492 -0.010554 -0.020977 2 H -0.000016 -0.010554 -0.000291 -0.000562 3 H 0.000396 -0.020978 -0.000562 0.000957 4 C 0.000010 -0.055778 0.001084 -0.006372 5 H 0.000004 0.000220 -0.000016 0.000396 6 C 0.000216 -0.018451 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042399 -0.112758 0.003384 0.000555 10 H -0.002377 0.003382 -0.000062 -0.000042 11 H 0.002274 0.000560 -0.000042 0.001852 12 C 0.407692 0.438376 -0.044482 -0.049722 13 H 0.468761 -0.042386 -0.002381 0.002275 14 C -0.042386 5.372902 0.387633 0.397064 15 H -0.002381 0.387633 0.471796 -0.024089 16 H 0.002275 0.397064 -0.024089 0.474411 Mulliken charges: 1 1 C -0.433372 2 H 0.218406 3 H 0.223811 4 C -0.225058 5 H 0.207331 6 C -0.433399 7 H 0.218428 8 H 0.223852 9 C -0.433398 10 H 0.218430 11 H 0.223852 12 C -0.225058 13 H 0.207330 14 C -0.433371 15 H 0.218407 16 H 0.223810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008845 4 C -0.017727 6 C 0.008882 9 C 0.008883 12 C -0.017728 14 C 0.008846 APT charges: 1 1 C 0.084272 2 H 0.017957 3 H -0.009746 4 C -0.212406 5 H 0.027405 6 C 0.084158 7 H 0.018039 8 H -0.009681 9 C 0.084159 10 H 0.018040 11 H -0.009680 12 C -0.212410 13 H 0.027406 14 C 0.084274 15 H 0.017958 16 H -0.009746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092483 4 C -0.185000 6 C 0.092516 9 C 0.092519 12 C -0.185004 14 C 0.092487 Electronic spatial extent (au): = 569.9457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3768 YY= -35.6392 ZZ= -36.8764 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4127 YY= 3.3249 ZZ= 2.0877 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0057 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0045 XXZ= -0.0003 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0001 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6874 YYYY= -308.2773 ZZZZ= -86.4895 XXXY= 0.0005 XXXZ= 13.2343 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 2.6507 ZZZY= 0.0000 XXYY= -111.5060 XXZZ= -73.4658 YYZZ= -68.8250 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317492676757D+02 E-N=-1.001838837170D+03 KE= 2.312261273546D+02 Exact polarizability: 64.157 0.000 70.953 5.796 0.000 49.766 Approx polarizability: 63.858 0.000 69.206 7.391 0.000 45.877 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 --- -817.8843 -1.6329 -0.0007 -0.0003 0.0007 4.5812 Low frequencies --- 6.5851 209.5679 395.9133 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0402229 2.5539131 0.4529373 Diagonal vibrational hyperpolarizability: -0.0009299 0.0405104 -0.0003368 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 -- -817.8843 209.5678 395.9133 Red. masses -- 9.8842 2.2191 6.7686 Frc consts -- 3.8956 0.0574 0.6251 IR Inten -- 5.8353 1.5752 0.0000 Raman Activ -- 0.0002 0.0000 16.9538 Depolar (P) -- 0.2429 0.7463 0.3830 Depolar (U) -- 0.3908 0.8547 0.5539 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 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 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 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1721 421.9352 496.9587 Red. masses -- 4.3758 1.9981 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0011 6.3603 0.0000 Raman Activ -- 17.2285 0.0034 3.8859 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 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 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 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 0.04 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9451 574.7015 876.1860 Red. masses -- 1.5775 2.6360 1.6031 Frc consts -- 0.2591 0.5130 0.7251 IR Inten -- 1.2921 0.0000 171.5558 Raman Activ -- 0.0000 36.1881 0.0006 Depolar (P) -- 0.7482 0.7495 0.7231 Depolar (U) -- 0.8560 0.8568 0.8393 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 0.01 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.12 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6154 905.2813 909.6068 Red. masses -- 1.3916 1.1816 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0109 30.1318 0.0000 Raman Activ -- 9.7549 0.0000 0.7369 Depolar (P) -- 0.7225 0.1609 0.7500 Depolar (U) -- 0.8389 0.2771 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 -0.30 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.41 0.00 0.16 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 -0.30 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 11 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0792 1087.1542 1097.1467 Red. masses -- 1.2972 1.9476 1.2739 Frc consts -- 0.7938 1.3562 0.9035 IR Inten -- 3.5046 0.0000 38.4133 Raman Activ -- 0.0000 36.3305 0.0001 Depolar (P) -- 0.0898 0.1279 0.7485 Depolar (U) -- 0.1648 0.2267 0.8562 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 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 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 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 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 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.24 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 0.19 -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 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3682 1135.2711 1137.1639 Red. masses -- 1.0525 1.7017 1.0261 Frc consts -- 0.7604 1.2922 0.7818 IR Inten -- 0.0008 4.3281 2.7746 Raman Activ -- 3.5526 0.0000 0.0000 Depolar (P) -- 0.7500 0.7471 0.0847 Depolar (U) -- 0.8571 0.8552 0.1562 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 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 11 1 0.23 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 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8812 1221.8468 1247.2905 Red. masses -- 1.2569 1.1709 1.2330 Frc consts -- 1.0049 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9682 12.5610 7.7184 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 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 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 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 -0.06 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 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0496 1367.9105 1391.4467 Red. masses -- 1.3422 1.4598 1.8720 Frc consts -- 1.2696 1.6094 2.1354 IR Inten -- 6.2118 2.9411 0.0000 Raman Activ -- 0.0001 0.0000 23.8520 Depolar (P) -- 0.7495 0.0440 0.2107 Depolar (U) -- 0.8568 0.0842 0.3481 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 0.06 -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 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 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 -0.19 -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 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9743 1414.3062 1575.2681 Red. masses -- 1.3655 1.9618 1.4005 Frc consts -- 1.6040 2.3120 2.0476 IR Inten -- 0.0000 1.1727 4.9053 Raman Activ -- 26.1176 0.0004 0.0000 Depolar (P) -- 0.7500 0.7499 0.1622 Depolar (U) -- 0.8571 0.8571 0.2791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -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 -0.20 -0.04 -0.12 -0.38 -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 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 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 0.07 0.20 0.04 -0.12 -0.38 -0.05 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 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9781 1677.7135 1679.4452 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8905 2.3748 2.0326 IR Inten -- 0.0000 0.1986 11.4954 Raman Activ -- 18.3084 0.0006 0.0000 Depolar (P) -- 0.7500 0.6889 0.7493 Depolar (U) -- 0.8571 0.8158 0.8567 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 -0.06 -0.03 2 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 3 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 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 0.06 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 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 0.15 0.32 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -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 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7095 1731.9906 3299.1678 Red. masses -- 1.2185 2.5163 1.0604 Frc consts -- 2.0280 4.4474 6.8006 IR Inten -- 0.0000 0.0000 18.8148 Raman Activ -- 18.7623 3.3454 0.4385 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 2 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.12 -0.35 0.18 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 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 -0.10 0.00 -0.26 6 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.29 0.15 8 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.22 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.29 0.15 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.22 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 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.12 0.35 0.18 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 34 35 36 A A A Frequencies -- 3299.6799 3303.9658 3306.0466 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.1657 0.0218 42.1489 Raman Activ -- 48.2411 148.6542 0.0636 Depolar (P) -- 0.7500 0.2701 0.4200 Depolar (U) -- 0.8571 0.4253 0.5915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.10 -0.29 0.15 -0.10 0.30 -0.16 -0.11 0.30 -0.16 3 1 -0.05 -0.01 -0.30 0.04 0.01 0.24 0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.03 0.14 0.00 0.36 0.00 0.00 -0.01 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.12 -0.35 -0.18 -0.10 -0.29 -0.15 0.11 0.32 0.17 8 1 0.06 -0.01 0.34 0.04 -0.01 0.22 -0.06 0.02 -0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.12 0.35 -0.18 0.10 -0.29 0.15 -0.11 0.32 -0.17 11 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.10 0.29 0.15 0.10 0.30 0.16 0.11 0.30 0.16 16 1 -0.05 0.01 -0.30 -0.04 0.01 -0.24 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8454 3319.4374 3372.4690 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0345 7.4692 IR Inten -- 26.6148 0.0006 6.2108 Raman Activ -- 0.0006 320.5238 0.0401 Depolar (P) -- 0.4658 0.1410 0.5984 Depolar (U) -- 0.6355 0.2471 0.7488 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 -0.30 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -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 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.08 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 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0951 3378.4681 3382.9868 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4994 IR Inten -- 0.0016 0.0213 43.2996 Raman Activ -- 124.6648 93.2389 0.0423 Depolar (P) -- 0.6442 0.7500 0.7500 Depolar (U) -- 0.7836 0.8571 0.8571 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 0.09 -0.28 0.13 -0.10 0.28 -0.14 -0.09 0.26 -0.13 3 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.05 -0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.05 -0.03 0.37 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.10 0.29 -0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -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 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.13 -0.10 -0.28 -0.14 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.19567 447.43831 730.28665 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22028 0.19358 0.11860 Rotational constants (GHZ): 4.58993 4.03350 2.47128 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.4 (Joules/Mol) 95.76993 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.63 603.09 607.07 715.01 (Kelvin) 759.59 826.87 1260.63 1261.25 1302.50 1308.72 1466.23 1564.17 1578.55 1593.25 1633.40 1636.12 1676.00 1757.96 1794.57 1823.00 1968.12 2001.98 2031.51 2034.87 2266.46 2310.64 2413.85 2416.34 2418.16 2491.95 4746.76 4747.50 4753.66 4756.66 4772.19 4775.92 4852.22 4860.32 4860.86 4867.36 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= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.780 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 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816969D-57 -57.087795 -131.449505 Total V=0 0.129409D+14 13.111966 30.191418 Vib (Bot) 0.217843D-69 -69.661856 -160.402351 Vib (Bot) 1 0.947906D+00 -0.023235 -0.053500 Vib (Bot) 2 0.451533D+00 -0.345311 -0.795107 Vib (Bot) 3 0.419161D+00 -0.377620 -0.869501 Vib (Bot) 4 0.415536D+00 -0.381391 -0.878185 Vib (Bot) 5 0.331610D+00 -0.479373 -1.103797 Vib (Bot) 6 0.303507D+00 -0.517832 -1.192351 Vib (Bot) 7 0.266556D+00 -0.574212 -1.322172 Vib (V=0) 0.345068D+01 0.537905 1.238571 Vib (V=0) 1 0.157169D+01 0.196368 0.452154 Vib (V=0) 2 0.117371D+01 0.069560 0.160168 Vib (V=0) 3 0.115245D+01 0.061623 0.141893 Vib (V=0) 4 0.115013D+01 0.060747 0.139876 Vib (V=0) 5 0.109997D+01 0.041381 0.095284 Vib (V=0) 6 0.108491D+01 0.035393 0.081494 Vib (V=0) 7 0.106661D+01 0.028007 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128311D+06 5.108264 11.762213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062764 -0.000002477 -0.000008551 2 1 0.000012305 -0.000012499 0.000003138 3 1 -0.000029572 -0.000015394 0.000004710 4 6 0.000019390 -0.000063142 0.000024312 5 1 -0.000005701 0.000002284 0.000005613 6 6 0.000000325 0.000057895 0.000014228 7 1 0.000027271 0.000013672 -0.000007346 8 1 0.000015763 0.000019847 -0.000007501 9 6 0.000000440 0.000058039 -0.000014129 10 1 -0.000028232 0.000013803 0.000007402 11 1 -0.000015042 0.000019375 0.000007369 12 6 -0.000019818 -0.000063369 -0.000024908 13 1 0.000005042 0.000002314 -0.000005057 14 6 0.000063430 -0.000002827 0.000008938 15 1 -0.000013048 -0.000012483 -0.000003261 16 1 0.000030211 -0.000015039 -0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063430 RMS 0.000025696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077890 RMS 0.000019265 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 --- -0.07445 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02071 0.02897 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05229 0.06163 0.06299 0.06410 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08319 Eigenvalues --- 0.08361 0.08700 0.10405 0.12716 0.13935 Eigenvalues --- 0.16255 0.17251 0.18077 0.36651 0.38832 Eigenvalues --- 0.38927 0.39059 0.39132 0.39255 0.39259 Eigenvalues --- 0.39640 0.39718 0.39821 0.39825 0.47157 Eigenvalues --- 0.51469 0.54393 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 -0.55176 0.55161 0.14750 0.14750 -0.14745 R6 D34 D16 D38 D2 1 -0.14745 0.11265 0.11265 0.11263 0.11263 Angle between quadratic step and forces= 66.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034546 RMS(Int)= 0.00000009 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 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R3 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R4 3.81836 -0.00007 0.00000 -0.00029 -0.00029 3.81806 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62532 -0.00008 0.00000 0.00002 0.00002 2.62534 R7 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R8 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R9 3.81868 0.00004 0.00000 -0.00062 -0.00062 3.81806 R10 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R11 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R12 2.62532 -0.00008 0.00000 0.00002 0.00002 2.62534 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R15 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 1.98637 0.00001 0.00000 0.00015 0.00015 1.98651 A2 2.07705 -0.00002 0.00000 0.00002 0.00002 2.07708 A3 1.75518 0.00000 0.00000 0.00010 0.00010 1.75528 A4 2.07481 0.00001 0.00000 -0.00007 -0.00007 2.07474 A5 1.68341 -0.00002 0.00000 -0.00025 -0.00025 1.68316 A6 1.77766 0.00001 0.00000 -0.00004 -0.00004 1.77762 A7 2.06269 0.00001 0.00000 0.00013 0.00013 2.06283 A8 2.10351 -0.00003 0.00000 -0.00037 -0.00037 2.10314 A9 2.06262 0.00002 0.00000 0.00020 0.00020 2.06283 A10 2.07717 -0.00002 0.00000 -0.00009 -0.00009 2.07707 A11 2.07509 0.00000 0.00000 -0.00034 -0.00034 2.07474 A12 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A13 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A14 1.75486 0.00003 0.00000 0.00043 0.00043 1.75528 A15 1.68285 0.00000 0.00000 0.00032 0.00032 1.68316 A16 1.75484 0.00003 0.00000 0.00045 0.00045 1.75528 A17 1.68286 0.00000 0.00000 0.00030 0.00030 1.68316 A18 1.77750 0.00000 0.00000 0.00012 0.00012 1.77762 A19 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A20 2.07718 -0.00002 0.00000 -0.00010 -0.00010 2.07707 A21 2.07508 0.00000 0.00000 -0.00034 -0.00034 2.07474 A22 2.06262 0.00002 0.00000 0.00020 0.00020 2.06283 A23 2.10351 -0.00003 0.00000 -0.00037 -0.00037 2.10314 A24 2.06269 0.00001 0.00000 0.00013 0.00013 2.06283 A25 1.77765 0.00001 0.00000 -0.00003 -0.00003 1.77762 A26 1.75517 0.00000 0.00000 0.00012 0.00012 1.75528 A27 1.68343 -0.00002 0.00000 -0.00027 -0.00027 1.68316 A28 2.07706 -0.00002 0.00000 0.00002 0.00002 2.07708 A29 2.07481 0.00001 0.00000 -0.00006 -0.00006 2.07474 A30 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 D1 0.31522 0.00001 0.00000 0.00035 0.00035 0.31556 D2 3.10240 0.00001 0.00000 0.00028 0.00028 3.10268 D3 2.87045 0.00002 0.00000 0.00058 0.00058 2.87104 D4 -0.62555 0.00002 0.00000 0.00052 0.00052 -0.62503 D5 -1.59248 0.00000 0.00000 0.00024 0.00024 -1.59224 D6 1.19470 0.00000 0.00000 0.00017 0.00017 1.19487 D7 -3.10390 -0.00001 0.00000 -0.00064 -0.00064 -3.10453 D8 1.03431 0.00001 0.00000 -0.00069 -0.00069 1.03362 D9 -0.98585 0.00000 0.00000 -0.00080 -0.00080 -0.98664 D10 1.15914 -0.00001 0.00000 -0.00075 -0.00075 1.15839 D11 -0.98584 0.00000 0.00000 -0.00080 -0.00080 -0.98664 D12 -3.00599 -0.00001 0.00000 -0.00090 -0.00090 -3.00690 D13 -0.95891 -0.00002 0.00000 -0.00059 -0.00059 -0.95950 D14 -3.10389 -0.00001 0.00000 -0.00064 -0.00064 -3.10453 D15 1.15914 -0.00001 0.00000 -0.00075 -0.00075 1.15839 D16 -3.10211 -0.00001 0.00000 -0.00058 -0.00058 -3.10268 D17 0.62472 0.00002 0.00000 0.00031 0.00031 0.62503 D18 -1.19486 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D19 -0.31491 -0.00001 0.00000 -0.00065 -0.00065 -0.31556 D20 -2.87126 0.00001 0.00000 0.00023 0.00023 -2.87103 D21 1.59234 0.00001 0.00000 -0.00010 -0.00010 1.59224 D22 3.10428 0.00001 0.00000 0.00025 0.00025 3.10453 D23 -1.15878 0.00002 0.00000 0.00038 0.00038 -1.15839 D24 0.95934 0.00002 0.00000 0.00015 0.00015 0.95950 D25 -1.03397 -0.00001 0.00000 0.00035 0.00035 -1.03362 D26 0.98616 0.00001 0.00000 0.00048 0.00048 0.98664 D27 3.10428 0.00001 0.00000 0.00025 0.00025 3.10453 D28 0.98616 0.00001 0.00000 0.00049 0.00049 0.98664 D29 3.00628 0.00002 0.00000 0.00062 0.00062 3.00690 D30 -1.15878 0.00002 0.00000 0.00039 0.00039 -1.15839 D31 1.59230 0.00001 0.00000 -0.00006 -0.00006 1.59224 D32 -1.19488 0.00001 0.00000 0.00000 0.00000 -1.19487 D33 -0.31492 -0.00001 0.00000 -0.00064 -0.00064 -0.31556 D34 -3.10210 -0.00001 0.00000 -0.00058 -0.00058 -3.10268 D35 -2.87129 0.00001 0.00000 0.00025 0.00025 -2.87103 D36 0.62472 0.00002 0.00000 0.00031 0.00031 0.62503 D37 1.19472 0.00000 0.00000 0.00015 0.00015 1.19487 D38 3.10240 0.00001 0.00000 0.00028 0.00028 3.10268 D39 -0.62554 0.00002 0.00000 0.00051 0.00051 -0.62503 D40 -1.59244 0.00000 0.00000 0.00020 0.00020 -1.59224 D41 0.31523 0.00001 0.00000 0.00033 0.00033 0.31556 D42 2.87048 0.00002 0.00000 0.00056 0.00056 2.87104 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.216724D-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) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0063 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5645 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.878 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4522 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8524 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1837 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5225 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1797 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0131 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8937 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8437 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5458 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4199 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5448 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.421 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8433 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8211 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0135 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8933 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1796 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5222 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1837 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8519 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5636 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4532 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0067 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8776 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0606 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7544 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4649 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8412 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2424 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4514 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8401 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 59.2614 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -56.4848 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4139 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -56.4846 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -172.2308 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9415 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.84 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4138 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7377 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.7941 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4602 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.043 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5113 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2344 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8622 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.3931 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9664 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -59.242 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 56.5028 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.8623 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 56.5026 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 172.2473 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.3932 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2323 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4614 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0437 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7375 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.5125 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.7937 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4526 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7544 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8408 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2404 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0615 -DE/DX = 0.0 ! ! 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2,-0.00032791,0.00129619,-0.00051541,-0.00040859,0.00021072,0.00056569 ,-0.00002677,-0.00046661,0.00081513,-0.00483595,0.00190278,-0.03531141 ,-0.00069651,-0.00461383,-0.00227697,-0.00236674,-0.06875274,-0.013514 54,0.00245693,0.00451393,0.03082405,0.00404868,0.06641622,0.00515727,- 0.00211842,-0.00417369,0.00000619,0.00060707,0.00037409,0.00021922,0.0 0023021,0.00043228,-0.00093191,0.00364542,0.00139467,0.00062514,-0.000 14848,0.00017748,-0.00286459,-0.00196583,0.00009848,0.00023977,0.00004 528,-0.00013296,0.00025367,0.00006436,-0.00006953,0.00356796,-0.000957 57,0.00103332,-0.00077721,0.00000885,0.00055101,0.00067696,-0.00081538 ,0.00026114,-0.00204791,0.00598757,-0.01087391,-0.00117985,-0.00163203 ,0.00110512,-0.05075405,-0.02139717,-0.36552084,-0.00127828,-0.0023148 6,-0.01137360,0.04908762,0.02076097,0.38671695||0.00006276,0.00000248, 0.00000855,-0.00001231,0.00001250,-0.00000314,0.00002957,0.00001539,-0 .00000471,-0.00001939,0.00006314,-0.00002431,0.00000570,-0.00000228,-0 .00000561,-0.00000032,-0.00005790,-0.00001423,-0.00002727,-0.00001367, 0.00000735,-0.00001576,-0.00001985,0.00000750,-0.00000044,-0.00005804, 0.00001413,0.00002823,-0.00001380,-0.00000740,0.00001504,-0.00001938,- 0.00000737,0.00001982,0.00006337,0.00002491,-0.00000504,-0.00000231,0. 00000506,-0.00006343,0.00000283,-0.00000894,0.00001305,0.00001248,0.00 000326,-0.00003021,0.00001504,0.00000496|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 16:39:15 2013.