Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4640. 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 25-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transitio n state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_Mod Redundant_HF321G.chk 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; ---------------------------------------------------- JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44092 0.00424 -0.30503 H -1.80472 0.00179 -1.31763 C -1.06202 -1.20958 0.25367 H -1.36061 -2.12884 -0.21558 H -0.90301 -1.27571 1.31303 C -1.08088 1.20667 0.25363 H -1.3582 2.12964 -0.22066 H -0.88856 1.27463 1.30659 C 1.44087 0.0032 0.30499 H 1.80472 0.00048 1.31758 C 1.06111 -1.21034 -0.25374 H 1.35865 -2.12973 0.21587 H 0.90212 -1.27633 -1.31307 C 1.08187 1.20598 -0.25359 H 1.35997 2.12869 0.22078 H 0.88945 1.27433 -1.30649 Add virtual bond connecting atoms C11 and C3 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.20D+00. The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3889 estimate D2E/DX2 ! ! R3 R(1,6) 1.3739 estimate D2E/DX2 ! ! R4 R(3,4) 1.0744 estimate D2E/DX2 ! ! R5 R(3,5) 1.0733 estimate D2E/DX2 ! ! R6 R(3,11) 2.1829 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0741 estimate D2E/DX2 ! ! R8 R(6,8) 1.0725 estimate D2E/DX2 ! ! R9 R(6,14) 2.2214 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3889 estimate D2E/DX2 ! ! R12 R(9,14) 1.3739 estimate D2E/DX2 ! ! R13 R(11,12) 1.0744 estimate D2E/DX2 ! ! R14 R(11,13) 1.0732 estimate D2E/DX2 ! ! R15 R(14,15) 1.0741 estimate D2E/DX2 ! ! R16 R(14,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.957 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2478 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9927 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7503 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.4268 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.9113 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.8064 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.6993 estimate D2E/DX2 ! ! A9 A(5,3,11) 94.8941 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.32 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.11 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.3238 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.1727 estimate D2E/DX2 ! ! A14 A(7,6,14) 98.6738 estimate D2E/DX2 ! ! A15 A(8,6,14) 92.8435 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.9586 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.2418 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9994 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.9111 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.674 estimate D2E/DX2 ! ! A21 A(3,11,13) 94.8973 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.7436 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.4264 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.8245 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.3134 estimate D2E/DX2 ! ! A26 A(6,14,15) 98.6822 estimate D2E/DX2 ! ! A27 A(6,14,16) 92.8351 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.3204 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.1195 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1674 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -15.3327 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -166.6435 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 91.9365 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.7678 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.9214 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -72.4986 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 13.3661 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 168.6998 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -92.4804 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 177.7579 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -26.9084 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 71.9114 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.9842 estimate D2E/DX2 ! ! D14 D(1,3,11,12) 177.7146 estimate D2E/DX2 ! ! D15 D(1,3,11,13) -66.0498 estimate D2E/DX2 ! ! D16 D(4,3,11,9) 177.7298 estimate D2E/DX2 ! ! D17 D(4,3,11,12) -59.5399 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 56.6958 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -66.0495 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 56.6809 estimate D2E/DX2 ! ! D21 D(5,3,11,13) 172.9165 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.9942 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -177.8517 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 66.1539 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -177.8518 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 59.2907 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.7037 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 66.1478 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7097 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -172.7041 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 91.939 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -15.2971 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -166.6374 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -72.5045 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -179.7407 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.9191 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -92.4895 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 13.3605 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 168.7048 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 71.9119 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7619 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -26.8939 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 -1.440916 0.004244 -0.305031 2 1 0 -1.804721 0.001786 -1.317632 3 6 0 -1.062022 -1.209582 0.253675 4 1 0 -1.360613 -2.128835 -0.215583 5 1 0 -0.903007 -1.275709 1.313034 6 6 0 -1.080882 1.206668 0.253634 7 1 0 -1.358205 2.129635 -0.220658 8 1 0 -0.888564 1.274635 1.306586 9 6 0 1.440871 0.003202 0.304992 10 1 0 1.804717 0.000481 1.317584 11 6 0 1.061112 -1.210337 -0.253745 12 1 0 1.358650 -2.129732 0.215868 13 1 0 0.902116 -1.276328 -1.313074 14 6 0 1.081874 1.205980 -0.253594 15 1 0 1.359965 2.128692 0.220780 16 1 0 0.889448 1.274327 -1.306494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075975 0.000000 3 C 1.388915 2.118495 0.000000 4 H 2.136464 2.439527 1.074424 0.000000 5 H 2.132079 3.060309 1.073267 1.809392 0.000000 6 C 1.373883 2.108212 2.416324 3.379940 2.704841 7 H 2.128672 2.435255 3.385718 4.258474 3.762418 8 H 2.125157 3.057124 2.703709 3.758116 2.550393 9 C 2.945645 3.628606 2.781718 3.558777 2.854037 10 H 3.628640 4.469050 3.288518 4.111436 2.993401 11 C 2.781723 3.288480 2.182928 2.590337 2.513331 12 H 3.558477 4.111194 2.589935 2.753279 2.654849 13 H 2.854087 2.993420 2.513363 2.655409 3.186678 14 C 2.794868 3.303739 3.269335 4.133786 3.543001 15 H 3.554532 4.111652 4.124461 5.071341 4.231313 16 H 2.836659 2.979602 3.523090 4.223076 4.071548 6 7 8 9 10 6 C 0.000000 7 H 1.074118 0.000000 8 H 1.072527 1.812199 0.000000 9 C 2.794676 3.554273 2.836547 0.000000 10 H 3.303568 4.111394 2.979488 1.075980 0.000000 11 C 3.269172 4.124270 3.522918 1.388914 2.118514 12 H 4.133317 5.070904 4.222482 2.136378 2.439377 13 H 3.542898 4.231194 4.071433 2.132039 3.060276 14 C 2.221440 2.609254 2.514259 1.373890 2.108158 15 H 2.609396 2.753783 2.638991 2.128696 2.435173 16 H 2.514116 2.638662 3.160619 2.125256 3.057153 11 12 13 14 15 11 C 0.000000 12 H 1.074408 0.000000 13 H 1.073226 1.809527 0.000000 14 C 2.416407 3.379937 2.704933 0.000000 15 H 3.385795 4.258427 3.762512 1.074134 0.000000 16 H 2.703942 3.758371 2.550694 1.072520 1.812152 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 -1.440916 -0.004244 0.305031 2 1 0 -1.804721 -0.001786 1.317632 3 6 0 -1.062022 1.209582 -0.253675 4 1 0 -1.360613 2.128835 0.215583 5 1 0 -0.903007 1.275709 -1.313034 6 6 0 -1.080882 -1.206668 -0.253634 7 1 0 -1.358205 -2.129635 0.220658 8 1 0 -0.888564 -1.274635 -1.306586 9 6 0 1.440871 -0.003202 -0.304992 10 1 0 1.804717 -0.000481 -1.317584 11 6 0 1.061112 1.210337 0.253745 12 1 0 1.358650 2.129732 -0.215868 13 1 0 0.902115 1.276328 1.313074 14 6 0 1.081874 -1.205980 0.253594 15 1 0 1.359965 -2.128692 -0.220780 16 1 0 0.889448 -1.274327 1.306494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608505 3.6590536 2.3278942 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 227.6600224637 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) = -231.615291568 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17168 -11.17098 -11.16868 -11.16797 -11.15297 Alpha occ. eigenvalues -- -11.15295 -1.08942 -1.03952 -0.93993 -0.87950 Alpha occ. eigenvalues -- -0.75805 -0.74719 -0.65309 -0.63694 -0.60328 Alpha occ. eigenvalues -- -0.57892 -0.52960 -0.51274 -0.50393 -0.49611 Alpha occ. eigenvalues -- -0.47955 -0.30314 -0.30050 Alpha virt. eigenvalues -- 0.15779 0.16929 0.28181 0.28801 0.31321 Alpha virt. eigenvalues -- 0.31952 0.32723 0.32984 0.37695 0.38178 Alpha virt. eigenvalues -- 0.38743 0.38745 0.41734 0.53937 0.53986 Alpha virt. eigenvalues -- 0.58251 0.58650 0.87495 0.87977 0.88688 Alpha virt. eigenvalues -- 0.93219 0.98210 0.99692 1.06178 1.07135 Alpha virt. eigenvalues -- 1.07184 1.08313 1.11678 1.13259 1.18279 Alpha virt. eigenvalues -- 1.24269 1.29989 1.30346 1.31666 1.33895 Alpha virt. eigenvalues -- 1.34749 1.38112 1.40382 1.41076 1.43313 Alpha virt. eigenvalues -- 1.46193 1.51041 1.60774 1.64705 1.65691 Alpha virt. eigenvalues -- 1.75796 1.86311 1.97196 2.23292 2.26162 Alpha virt. eigenvalues -- 2.66029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272658 0.405859 0.428620 -0.045738 -0.051519 0.453623 2 H 0.405859 0.464118 -0.040552 -0.002133 0.002183 -0.041199 3 C 0.428620 -0.040552 5.303065 0.389106 0.396108 -0.105864 4 H -0.045738 -0.002133 0.389106 0.472179 -0.023734 0.003088 5 H -0.051519 0.002183 0.396108 -0.023734 0.471316 0.000676 6 C 0.453623 -0.041199 -0.105864 0.003088 0.000676 5.303602 7 H -0.046509 -0.002143 0.003031 -0.000058 -0.000017 0.390298 8 H -0.051825 0.002204 0.000485 -0.000015 0.001810 0.398061 9 C -0.038121 0.000025 -0.037352 0.000535 -0.003534 -0.034846 10 H 0.000025 0.000003 0.000182 -0.000008 0.000257 0.000085 11 C -0.037360 0.000181 0.114056 -0.007435 -0.012340 -0.016730 12 H 0.000536 -0.000008 -0.007444 -0.000023 -0.000224 0.000128 13 H -0.003534 0.000257 -0.012333 -0.000224 0.000528 0.000325 14 C -0.034825 0.000086 -0.016719 0.000128 0.000325 0.078972 15 H 0.000485 -0.000007 0.000115 0.000000 -0.000005 -0.005645 16 H -0.003875 0.000269 0.000314 -0.000005 0.000002 -0.011210 7 8 9 10 11 12 1 C -0.046509 -0.051825 -0.038121 0.000025 -0.037360 0.000536 2 H -0.002143 0.002204 0.000025 0.000003 0.000181 -0.000008 3 C 0.003031 0.000485 -0.037352 0.000182 0.114056 -0.007444 4 H -0.000058 -0.000015 0.000535 -0.000008 -0.007435 -0.000023 5 H -0.000017 0.001810 -0.003534 0.000257 -0.012340 -0.000224 6 C 0.390298 0.398061 -0.034846 0.000085 -0.016730 0.000128 7 H 0.469960 -0.023536 0.000485 -0.000007 0.000115 0.000000 8 H -0.023536 0.468119 -0.003877 0.000269 0.000314 -0.000005 9 C 0.000485 -0.003877 5.272665 0.405863 0.428614 -0.045755 10 H -0.000007 0.000269 0.405863 0.464113 -0.040546 -0.002132 11 C 0.000115 0.000314 0.428614 -0.040546 5.303071 0.389111 12 H 0.000000 -0.000005 -0.045755 -0.002132 0.389111 0.472150 13 H -0.000005 0.000002 -0.051521 0.002182 0.396120 -0.023711 14 C -0.005648 -0.011206 0.453618 -0.041208 -0.105836 0.003088 15 H -0.000064 -0.000259 -0.046507 -0.002143 0.003030 -0.000058 16 H -0.000259 0.000513 -0.051808 0.002204 0.000488 -0.000015 13 14 15 16 1 C -0.003534 -0.034825 0.000485 -0.003875 2 H 0.000257 0.000086 -0.000007 0.000269 3 C -0.012333 -0.016719 0.000115 0.000314 4 H -0.000224 0.000128 0.000000 -0.000005 5 H 0.000528 0.000325 -0.000005 0.000002 6 C 0.000325 0.078972 -0.005645 -0.011210 7 H -0.000005 -0.005648 -0.000064 -0.000259 8 H 0.000002 -0.011206 -0.000259 0.000513 9 C -0.051521 0.453618 -0.046507 -0.051808 10 H 0.002182 -0.041208 -0.002143 0.002204 11 C 0.396120 -0.105836 0.003030 0.000488 12 H -0.023711 0.003088 -0.000058 -0.000015 13 H 0.471250 0.000677 -0.000017 0.001809 14 C 0.000677 5.303561 0.390296 0.398053 15 H -0.000017 0.390296 0.469965 -0.023541 16 H 0.001809 0.398053 -0.023541 0.468107 Mulliken charges: 1 1 C -0.248501 2 H 0.210855 3 C -0.414819 4 H 0.214337 5 H 0.218168 6 C -0.413365 7 H 0.214354 8 H 0.218946 9 C -0.248484 10 H 0.210860 11 C -0.414855 12 H 0.214362 13 H 0.218195 14 C -0.413360 15 H 0.214353 16 H 0.218955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037646 3 C 0.017686 6 C 0.019934 9 C -0.037624 11 C 0.017703 14 C 0.019947 Electronic spatial extent (au): = 595.0586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0050 Z= -0.0001 Tot= 0.0050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9635 YY= -35.6269 ZZ= -36.6107 XY= -0.0041 XZ= -1.9089 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2298 YY= 3.1068 ZZ= 2.1229 XY= -0.0041 XZ= -1.9089 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.3387 ZZZ= 0.0004 XYY= -0.0004 XXY= 0.3483 XXZ= -0.0006 XZZ= 0.0003 YZZ= -0.0325 YYZ= -0.0007 XYZ= 0.0766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.4118 YYYY= -307.8579 ZZZZ= -87.0920 XXXY= -0.0310 XXXZ= -13.6063 YYYX= -0.0127 YYYZ= -0.0096 ZZZX= -2.6050 ZZZY= -0.0014 XXYY= -116.4969 XXZZ= -78.8287 YYZZ= -68.7726 XXYZ= -0.0020 YYXZ= -4.1301 ZZXY= -0.0001 N-N= 2.276600224637D+02 E-N=-9.935917713548D+02 KE= 2.311144572195D+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 -0.000007022 -0.000000094 0.000002344 2 1 0.000008949 0.000000138 -0.000012749 3 6 0.016450532 -0.000028022 -0.003896364 4 1 0.000020956 0.000021058 -0.000025381 5 1 -0.000008245 0.000014180 0.000017920 6 6 0.005850047 0.000034173 -0.001381237 7 1 -0.000007784 -0.000009832 0.000000038 8 1 0.000027402 -0.000019497 -0.000006369 9 6 0.000033307 0.000014931 -0.000009082 10 1 -0.000016411 -0.000006787 0.000011885 11 6 -0.016480741 0.000007996 0.003953582 12 1 0.000005560 0.000005288 -0.000005413 13 1 0.000008694 -0.000007518 -0.000041333 14 6 -0.005869848 0.000032591 0.001391601 15 1 0.000001773 -0.000022906 0.000003106 16 1 -0.000017170 -0.000035699 -0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016480741 RMS 0.003667375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016166920 RMS 0.001890561 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071793 RMS(Int)= 0.00014025 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440290 0.004213 -0.305119 2 1 0 -1.804140 0.001707 -1.317704 3 6 0 -1.060826 -1.209540 0.253384 4 1 0 -1.359140 -2.128839 -0.215962 5 1 0 -0.901763 -1.275690 1.312735 6 6 0 -1.080770 1.206704 0.253713 7 1 0 -1.358416 2.129631 -0.220467 8 1 0 -0.888406 1.274654 1.306658 9 6 0 1.440245 0.003171 0.305080 10 1 0 1.804135 0.000401 1.317656 11 6 0 1.059915 -1.210295 -0.253454 12 1 0 1.357177 -2.129734 0.216247 13 1 0 0.900872 -1.276307 -1.312775 14 6 0 1.081761 1.206016 -0.253673 15 1 0 1.360177 2.128688 0.220589 16 1 0 0.889290 1.274346 -1.306566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075975 0.000000 3 C 1.388926 2.118478 0.000000 4 H 2.136456 2.439484 1.074424 0.000000 5 H 2.132044 3.060267 1.073267 1.809412 0.000000 6 C 1.373875 2.108230 2.416326 3.379930 2.704782 7 H 2.128679 2.435295 3.385729 4.258472 3.762373 8 H 2.125187 3.057162 2.703763 3.758154 2.550386 9 C 2.944457 3.627597 2.780053 3.557177 2.852342 10 H 3.627631 4.468195 3.287041 4.109983 2.991709 11 C 2.780058 3.287003 2.180465 2.587848 2.511057 12 H 3.556877 4.109741 2.587445 2.750488 2.652261 13 H 2.852392 2.991727 2.511089 2.652822 3.184776 14 C 2.794230 3.303172 3.268440 4.132878 3.542155 15 H 3.554206 4.111361 4.123845 5.070680 4.230714 16 H 2.836033 2.978976 3.522228 4.222147 4.070786 6 7 8 9 10 6 C 0.000000 7 H 1.074118 0.000000 8 H 1.072527 1.812182 0.000000 9 C 2.794038 3.553947 2.835921 0.000000 10 H 3.303001 4.111103 2.978862 1.075980 0.000000 11 C 3.268277 4.123654 3.522056 1.388924 2.118498 12 H 4.132409 5.070242 4.221552 2.136369 2.439334 13 H 3.542052 4.230595 4.070669 2.132004 3.060234 14 C 2.221257 2.609336 2.514141 1.373882 2.108175 15 H 2.609478 2.754138 2.639138 2.128703 2.435212 16 H 2.513998 2.638808 3.160561 2.125286 3.057191 11 12 13 14 15 11 C 0.000000 12 H 1.074408 0.000000 13 H 1.073226 1.809547 0.000000 14 C 2.416409 3.379927 2.704874 0.000000 15 H 3.385806 4.258426 3.762467 1.074134 0.000000 16 H 2.703997 3.758409 2.550687 1.072520 1.812136 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 -1.440290 -0.004207 0.305119 2 1 0 -1.804140 -0.001702 1.317704 3 6 0 -1.060829 1.209547 -0.253384 4 1 0 -1.359146 2.128845 0.215962 5 1 0 -0.901767 1.275697 -1.312735 6 6 0 -1.080767 -1.206697 -0.253713 7 1 0 -1.358410 -2.129625 0.220467 8 1 0 -0.888403 -1.274646 -1.306658 9 6 0 1.440245 -0.003157 -0.305080 10 1 0 1.804135 -0.000386 -1.317656 11 6 0 1.059912 1.210308 0.253454 12 1 0 1.357171 2.129748 -0.216247 13 1 0 0.900869 1.276320 1.312775 14 6 0 1.081765 -1.206003 0.253673 15 1 0 1.360183 -2.128674 -0.220589 16 1 0 0.889294 -1.274334 1.306566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609340 3.6624545 2.3292570 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 227.6994568388 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -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) = -231.615372231 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 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 -0.000137359 0.000278746 0.000007040 2 1 0.000011026 0.000008312 -0.000014238 3 6 0.016651371 -0.000157692 -0.003836491 4 1 -0.000024608 0.000019828 -0.000004650 5 1 -0.000091363 0.000001882 0.000036438 6 6 0.005651404 -0.000106291 -0.001422980 7 1 0.000007538 -0.000009631 -0.000011723 8 1 0.000041776 -0.000022919 -0.000012632 9 6 0.000163833 0.000293680 -0.000013735 10 1 -0.000018467 0.000001389 0.000013364 11 6 -0.016681704 -0.000121585 0.003893674 12 1 0.000051192 0.000004004 -0.000026142 13 1 0.000091792 -0.000019894 -0.000059842 14 6 -0.005671335 -0.000108025 0.001433333 15 1 -0.000013541 -0.000022697 0.000014866 16 1 -0.000031557 -0.000039107 0.000003717 ------------------------------------------------------------------- Cartesian Forces: Max 0.016681704 RMS 0.003690964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016098087 RMS 0.001878281 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072012 RMS(Int)= 0.00014010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440282 0.004275 -0.305119 2 1 0 -1.804133 0.001866 -1.317704 3 6 0 -1.061909 -1.209624 0.253755 4 1 0 -1.360819 -2.128832 -0.215388 5 1 0 -0.902846 -1.275730 1.313108 6 6 0 -1.079685 1.206632 0.253347 7 1 0 -1.356726 2.129638 -0.221033 8 1 0 -0.887317 1.274615 1.306290 9 6 0 1.440237 0.003233 0.305080 10 1 0 1.804129 0.000561 1.317655 11 6 0 1.060999 -1.210379 -0.253825 12 1 0 1.358856 -2.129730 0.215673 13 1 0 0.901954 -1.276348 -1.313148 14 6 0 1.080676 1.205945 -0.253307 15 1 0 1.358486 2.128696 0.221155 16 1 0 0.888201 1.274307 -1.306198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075975 0.000000 3 C 1.388905 2.118510 0.000000 4 H 2.136472 2.439570 1.074424 0.000000 5 H 2.132114 3.060350 1.073267 1.809371 0.000000 6 C 1.373891 2.108195 2.416321 3.379951 2.704900 7 H 2.128666 2.435216 3.385707 4.258476 3.762463 8 H 2.125128 3.057087 2.703656 3.758079 2.550401 9 C 2.944442 3.627585 2.781078 3.558441 2.853402 10 H 3.627618 4.468185 3.287949 4.111135 2.992766 11 C 2.781083 3.287911 2.182745 2.590412 2.513212 12 H 3.558142 4.110893 2.590009 2.753624 2.654990 13 H 2.853453 2.992785 2.513244 2.655551 3.186617 14 C 2.793192 3.302252 3.268448 4.133168 3.542136 15 H 3.552919 4.110189 4.123561 5.070675 4.230378 16 H 2.834956 2.977903 3.522257 4.222478 4.070787 6 7 8 9 10 6 C 0.000000 7 H 1.074118 0.000000 8 H 1.072527 1.812215 0.000000 9 C 2.793001 3.552660 2.834844 0.000000 10 H 3.302081 4.109931 2.977789 1.075980 0.000000 11 C 3.268286 4.123370 3.522086 1.388903 2.118530 12 H 4.132700 5.070237 4.221883 2.136386 2.439420 13 H 3.542032 4.230259 4.070671 2.132074 3.060318 14 C 2.218977 2.606756 2.511983 1.373898 2.108141 15 H 2.606898 2.750982 2.636400 2.128690 2.435133 16 H 2.511839 2.636071 3.158728 2.125227 3.057116 11 12 13 14 15 11 C 0.000000 12 H 1.074408 0.000000 13 H 1.073226 1.809507 0.000000 14 C 2.416404 3.379948 2.704992 0.000000 15 H 3.385784 4.258430 3.762557 1.074134 0.000000 16 H 2.703889 3.758334 2.550702 1.072520 1.812169 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 -1.440282 -0.004288 0.305119 2 1 0 -1.804133 -0.001880 1.317704 3 6 0 -1.061912 1.209611 -0.253755 4 1 0 -1.360823 2.128819 0.215388 5 1 0 -0.902848 1.275718 -1.313108 6 6 0 -1.079682 -1.206644 -0.253347 7 1 0 -1.356721 -2.129651 0.221033 8 1 0 -0.887315 -1.274627 -1.306290 9 6 0 1.440237 -0.003240 -0.305080 10 1 0 1.804129 -0.000567 -1.317655 11 6 0 1.060996 1.210371 0.253825 12 1 0 1.358851 2.129722 -0.215673 13 1 0 0.901952 1.276340 1.313148 14 6 0 1.080679 -1.205953 0.253307 15 1 0 1.358491 -2.128704 -0.221155 16 1 0 0.888204 -1.274315 1.306198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608974 3.6624979 2.3292674 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 227.6992831805 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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) = -231.615325287 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0022 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 -0.000140525 -0.000269865 0.000009686 2 1 0.000012269 -0.000007732 -0.000014474 3 6 0.016254910 0.000108777 -0.003936860 4 1 0.000037176 0.000021284 -0.000038241 5 1 0.000006219 0.000018859 0.000012076 6 6 0.006022480 0.000157389 -0.001317630 7 1 -0.000047102 -0.000008667 0.000018414 8 1 -0.000055021 -0.000007831 0.000011712 9 6 0.000166638 -0.000254972 -0.000016455 10 1 -0.000019747 -0.000014654 0.000013611 11 6 -0.016285021 0.000144637 0.003994110 12 1 -0.000010670 0.000005537 0.000007434 13 1 -0.000005767 -0.000002821 -0.000035490 14 6 -0.006042180 0.000155928 0.001328019 15 1 0.000041058 -0.000021771 -0.000015266 16 1 0.000065283 -0.000024098 -0.000020648 ------------------------------------------------------------------- Cartesian Forces: Max 0.016285021 RMS 0.003644177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016006742 RMS 0.001871439 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 --- -0.04900 0.00789 0.01529 0.01792 0.02374 Eigenvalues --- 0.02412 0.03560 0.04676 0.05998 0.06124 Eigenvalues --- 0.06198 0.06346 0.06735 0.07174 0.07296 Eigenvalues --- 0.07916 0.07944 0.08040 0.08305 0.08363 Eigenvalues --- 0.08956 0.09378 0.11170 0.13935 0.15180 Eigenvalues --- 0.15480 0.16910 0.22054 0.36484 0.36485 Eigenvalues --- 0.36677 0.36679 0.36713 0.36715 0.36821 Eigenvalues --- 0.36826 0.36913 0.36914 0.44225 0.47191 Eigenvalues --- 0.49209 0.49828 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A6 A12 1 -0.62976 0.60215 0.11332 0.11332 -0.11074 A25 R11 R2 D32 D1 1 -0.11073 0.09313 0.09313 -0.09013 -0.09011 RFO step: Lambda0=9.891461720D-04 Lambda=-7.04642319D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.02793365 RMS(Int)= 0.00569817 Iteration 2 RMS(Cart)= 0.00790683 RMS(Int)= 0.00023358 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00023346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 0.00014 0.00014 2.03344 R2 2.62467 0.00004 0.00000 -0.00740 -0.00739 2.61728 R3 2.59626 -0.00004 0.00000 0.01155 0.01153 2.60779 R4 2.03037 -0.00001 0.00000 0.00043 0.00043 2.03080 R5 2.02818 0.00002 0.00000 -0.00008 -0.00008 2.02810 R6 4.12514 -0.01617 0.00000 -0.14130 -0.14129 3.98385 R7 2.02979 -0.00001 0.00000 0.00053 0.00053 2.03032 R8 2.02678 0.00000 0.00000 0.00028 0.00028 2.02706 R9 4.19791 -0.00679 0.00000 -0.25526 -0.25528 3.94263 R10 2.03331 0.00001 0.00000 0.00013 0.00013 2.03344 R11 2.62467 0.00004 0.00000 -0.00741 -0.00740 2.61727 R12 2.59628 -0.00005 0.00000 0.01154 0.01152 2.60780 R13 2.03034 -0.00001 0.00000 0.00045 0.00045 2.03078 R14 2.02810 0.00004 0.00000 -0.00004 -0.00004 2.02806 R15 2.02982 -0.00002 0.00000 0.00051 0.00051 2.03033 R16 2.02677 0.00000 0.00000 0.00029 0.00029 2.02706 A1 2.05874 -0.00009 0.00000 0.00238 0.00232 2.06106 A2 2.06381 0.00008 0.00000 0.00305 0.00298 2.06680 A3 2.12917 0.00000 0.00000 -0.01415 -0.01466 2.11452 A4 2.09004 -0.00007 0.00000 -0.00483 -0.00487 2.08517 A5 2.08439 -0.00016 0.00000 -0.00187 -0.00205 2.08234 A6 1.74378 0.00096 0.00000 0.00747 0.00769 1.75148 A7 2.00375 0.00009 0.00000 -0.00319 -0.00324 2.00051 A8 1.74008 -0.00061 0.00000 0.00792 0.00782 1.74790 A9 1.65621 -0.00009 0.00000 0.00518 0.00514 1.66135 A10 2.09998 0.00004 0.00000 -0.00848 -0.00896 2.09102 A11 2.09632 0.00014 0.00000 -0.00859 -0.00966 2.08665 A12 1.73353 -0.00097 0.00000 0.02852 0.02870 1.76223 A13 2.01014 -0.00005 0.00000 -0.00813 -0.00868 2.00147 A14 1.72218 0.00061 0.00000 0.00632 0.00633 1.72851 A15 1.62043 0.00009 0.00000 0.02563 0.02571 1.64614 A16 2.05877 -0.00009 0.00000 0.00237 0.00231 2.06108 A17 2.06371 0.00010 0.00000 0.00311 0.00303 2.06674 A18 2.12929 -0.00001 0.00000 -0.01420 -0.01471 2.11458 A19 1.74378 0.00095 0.00000 0.00745 0.00768 1.75145 A20 1.73964 -0.00059 0.00000 0.00810 0.00800 1.74764 A21 1.65627 -0.00009 0.00000 0.00517 0.00513 1.66140 A22 2.08992 -0.00007 0.00000 -0.00478 -0.00481 2.08510 A23 2.08438 -0.00016 0.00000 -0.00185 -0.00203 2.08235 A24 2.00407 0.00007 0.00000 -0.00332 -0.00338 2.00068 A25 1.73335 -0.00094 0.00000 0.02862 0.02880 1.76214 A26 1.72233 0.00059 0.00000 0.00626 0.00626 1.72859 A27 1.62028 0.00010 0.00000 0.02569 0.02578 1.64605 A28 2.09999 0.00004 0.00000 -0.00849 -0.00897 2.09102 A29 2.09648 0.00012 0.00000 -0.00867 -0.00975 2.08673 A30 2.01005 -0.00004 0.00000 -0.00807 -0.00862 2.00143 D1 -0.26761 -0.00025 0.00000 -0.01370 -0.01369 -0.28129 D2 -2.90848 0.00005 0.00000 0.00914 0.00918 -2.89930 D3 1.60460 -0.00039 0.00000 -0.00101 -0.00101 1.60359 D4 -3.13754 -0.00026 0.00000 0.02256 0.02248 -3.11506 D5 0.50477 0.00004 0.00000 0.04540 0.04535 0.55012 D6 -1.26534 -0.00039 0.00000 0.03525 0.03516 -1.23018 D7 0.23328 -0.00026 0.00000 0.03566 0.03551 0.26879 D8 2.94437 0.00007 0.00000 -0.03339 -0.03321 2.91115 D9 -1.61409 -0.00038 0.00000 0.01222 0.01221 -1.60187 D10 3.10246 -0.00028 0.00000 -0.00081 -0.00089 3.10158 D11 -0.46964 0.00005 0.00000 -0.06986 -0.06961 -0.53925 D12 1.25509 -0.00040 0.00000 -0.02425 -0.02418 1.23091 D13 0.95966 -0.00007 0.00000 0.00522 0.00504 0.96470 D14 3.10170 -0.00003 0.00000 0.00506 0.00498 3.10669 D15 -1.15279 -0.00008 0.00000 0.00429 0.00419 -1.14860 D16 3.10197 -0.00004 0.00000 0.00496 0.00488 3.10685 D17 -1.03917 0.00001 0.00000 0.00480 0.00482 -1.03434 D18 0.98953 -0.00004 0.00000 0.00403 0.00403 0.99356 D19 -1.15278 -0.00007 0.00000 0.00431 0.00420 -1.14858 D20 0.98927 -0.00003 0.00000 0.00414 0.00414 0.99341 D21 3.01796 -0.00008 0.00000 0.00338 0.00335 3.02131 D22 -0.95983 -0.00009 0.00000 -0.00130 -0.00136 -0.96119 D23 -3.10410 -0.00004 0.00000 -0.00243 -0.00249 -3.10659 D24 1.15460 -0.00009 0.00000 0.00002 0.00016 1.15477 D25 -3.10410 -0.00004 0.00000 -0.00243 -0.00249 -3.10659 D26 1.03482 0.00001 0.00000 -0.00356 -0.00363 1.03119 D27 -0.98967 -0.00004 0.00000 -0.00111 -0.00097 -0.99064 D28 1.15450 -0.00008 0.00000 0.00008 0.00023 1.15472 D29 -0.98977 -0.00003 0.00000 -0.00105 -0.00091 -0.99068 D30 -3.01426 -0.00008 0.00000 0.00140 0.00175 -3.01251 D31 1.60464 -0.00038 0.00000 -0.00101 -0.00101 1.60363 D32 -0.26699 -0.00027 0.00000 -0.01393 -0.01391 -0.28090 D33 -2.90837 0.00005 0.00000 0.00913 0.00917 -2.89921 D34 -1.26544 -0.00038 0.00000 0.03530 0.03521 -1.23024 D35 -3.13707 -0.00027 0.00000 0.02238 0.02230 -3.11477 D36 0.50473 0.00004 0.00000 0.04544 0.04538 0.55011 D37 -1.61425 -0.00037 0.00000 0.01228 0.01228 -1.60197 D38 0.23319 -0.00025 0.00000 0.03571 0.03556 0.26874 D39 2.94445 0.00006 0.00000 -0.03344 -0.03326 2.91119 D40 1.25510 -0.00039 0.00000 -0.02424 -0.02417 1.23093 D41 3.10253 -0.00027 0.00000 -0.00082 -0.00089 3.10164 D42 -0.46939 0.00004 0.00000 -0.06997 -0.06971 -0.53910 Item Value Threshold Converged? Maximum Force 0.016167 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.124948 0.001800 NO RMS Displacement 0.034379 0.001200 NO Predicted change in Energy=-3.011633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414648 0.002002 -0.309711 2 1 0 -1.783002 -0.001359 -1.320742 3 6 0 -1.025295 -1.205163 0.246524 4 1 0 -1.332029 -2.124586 -0.217647 5 1 0 -0.870140 -1.269465 1.306525 6 6 0 -1.014827 1.203146 0.239614 7 1 0 -1.298884 2.126392 -0.230770 8 1 0 -0.848236 1.272009 1.297033 9 6 0 1.414605 0.000946 0.309711 10 1 0 1.782988 -0.002697 1.320733 11 6 0 1.024390 -1.205914 -0.246563 12 1 0 1.330218 -2.125526 0.217813 13 1 0 0.869245 -1.270091 -1.306554 14 6 0 1.015754 1.202440 -0.239554 15 1 0 1.300557 2.125438 0.230879 16 1 0 0.849125 1.271555 -1.296948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076049 0.000000 3 C 1.385006 2.116504 0.000000 4 H 2.130183 2.434808 1.074654 0.000000 5 H 2.127284 3.056787 1.073224 1.807671 0.000000 6 C 1.379986 2.115570 2.408341 3.373945 2.696857 7 H 2.129006 2.439207 3.376673 4.251128 3.752192 8 H 2.124939 3.057450 2.696535 3.750356 2.541587 9 C 2.896265 3.589300 2.722462 3.512833 2.797792 10 H 3.589324 4.437756 3.238256 4.070917 2.940067 11 C 2.722491 3.238251 2.108161 2.529329 2.450585 12 H 3.512684 4.070796 2.529098 2.697627 2.599945 13 H 2.797871 2.940119 2.450622 2.600286 3.139051 14 C 2.711610 3.232822 3.193541 4.072060 3.472359 15 H 3.489062 4.054520 4.062356 5.019402 4.170648 16 H 2.776881 2.923862 3.468413 4.178050 4.023770 6 7 8 9 10 6 C 0.000000 7 H 1.074399 0.000000 8 H 1.072674 1.807549 0.000000 9 C 2.711519 3.488934 2.776842 0.000000 10 H 3.232746 4.054395 2.923830 1.076051 0.000000 11 C 3.193485 4.062280 3.468360 1.384999 2.116511 12 H 4.071826 5.019185 4.177754 2.130130 2.434715 13 H 3.472357 4.170635 4.023764 2.127267 3.056771 14 C 2.086351 2.492251 2.416691 1.379986 2.115538 15 H 2.492329 2.640117 2.546043 2.129010 2.439156 16 H 2.416613 2.545864 3.099963 2.124986 3.057462 11 12 13 14 15 11 C 0.000000 12 H 1.074645 0.000000 13 H 1.073205 1.807750 0.000000 14 C 2.408380 3.373934 2.696918 0.000000 15 H 3.376704 4.251088 3.752246 1.074404 0.000000 16 H 2.696642 3.750481 2.541744 1.072671 1.807530 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 -1.418790 -0.002109 0.290127 2 1 0 -1.801091 0.001305 1.295968 3 6 0 -1.021622 1.205002 -0.260674 4 1 0 -1.334625 2.124468 0.199209 5 1 0 -0.851814 1.269279 -1.318427 6 6 0 -1.011569 -1.203308 -0.253613 7 1 0 -1.302227 -2.126515 0.212801 8 1 0 -0.830379 -1.272199 -1.308626 9 6 0 1.418758 -0.001430 -0.290108 10 1 0 1.801089 0.002160 -1.295939 11 6 0 1.021048 1.205485 0.260713 12 1 0 1.333391 2.125054 -0.199391 13 1 0 0.851267 1.269687 1.318457 14 6 0 1.012191 -1.202869 0.253592 15 1 0 1.303351 -2.125906 -0.212855 16 1 0 0.830945 -1.271956 1.308580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938499 3.8867969 2.4220363 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 230.4317597253 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000003 0.006215 0.000066 Ang= 0.71 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) = -231.618291309 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.002925262 -0.004429402 -0.000711546 2 1 0.000132500 0.000277792 0.000075753 3 6 0.005673550 0.000604278 -0.002205251 4 1 0.000247050 -0.000450910 0.000056533 5 1 -0.000080150 -0.000302314 0.000129214 6 6 0.007895063 0.003726689 0.000015270 7 1 -0.001225961 0.000350804 0.000395716 8 1 -0.001841537 0.000231473 0.000771494 9 6 0.002940835 -0.004421380 0.000707859 10 1 -0.000137351 0.000274006 -0.000075001 11 6 -0.005694228 0.000615993 0.002235121 12 1 -0.000231033 -0.000459454 -0.000074827 13 1 0.000079385 -0.000313300 -0.000139050 14 6 -0.007902689 0.003727577 -0.000012951 15 1 0.001221733 0.000345502 -0.000393364 16 1 0.001848094 0.000222646 -0.000774969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007902689 RMS 0.002490804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469418 RMS 0.001063561 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 --- -0.05237 0.00814 0.01504 0.01892 0.02385 Eigenvalues --- 0.02436 0.03559 0.04614 0.06026 0.06145 Eigenvalues --- 0.06233 0.06325 0.06893 0.07174 0.07295 Eigenvalues --- 0.07851 0.07939 0.08070 0.08322 0.08534 Eigenvalues --- 0.09081 0.09415 0.11313 0.14164 0.14986 Eigenvalues --- 0.15327 0.16922 0.22065 0.36484 0.36485 Eigenvalues --- 0.36677 0.36679 0.36713 0.36716 0.36821 Eigenvalues --- 0.36826 0.36913 0.36915 0.44103 0.47088 Eigenvalues --- 0.49202 0.49903 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A6 1 -0.63345 0.58973 0.11409 0.11407 -0.10623 A19 D38 D7 R3 R12 1 -0.10623 0.09374 0.09374 0.09338 0.09338 RFO step: Lambda0=5.938096585D-07 Lambda=-2.09667036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02386919 RMS(Int)= 0.00047148 Iteration 2 RMS(Cart)= 0.00035254 RMS(Int)= 0.00034140 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00012 0.00000 -0.00049 -0.00049 2.03295 R2 2.61728 0.00016 0.00000 0.00539 0.00542 2.62270 R3 2.60779 0.00477 0.00000 0.01672 0.01669 2.62448 R4 2.03080 0.00029 0.00000 0.00197 0.00197 2.03277 R5 2.02810 0.00013 0.00000 0.00099 0.00099 2.02909 R6 3.98385 -0.00547 0.00000 -0.17759 -0.17753 3.80632 R7 2.03032 0.00045 0.00000 0.00262 0.00262 2.03294 R8 2.02706 0.00049 0.00000 0.00234 0.00234 2.02940 R9 3.94263 -0.00254 0.00000 -0.13622 -0.13628 3.80635 R10 2.03344 -0.00012 0.00000 -0.00049 -0.00049 2.03295 R11 2.61727 0.00017 0.00000 0.00540 0.00543 2.62270 R12 2.60780 0.00477 0.00000 0.01672 0.01669 2.62448 R13 2.03078 0.00030 0.00000 0.00199 0.00199 2.03277 R14 2.02806 0.00014 0.00000 0.00102 0.00102 2.02908 R15 2.03033 0.00045 0.00000 0.00261 0.00261 2.03294 R16 2.02706 0.00049 0.00000 0.00234 0.00234 2.02940 A1 2.06106 0.00019 0.00000 0.00204 0.00194 2.06299 A2 2.06680 -0.00041 0.00000 -0.00462 -0.00469 2.06211 A3 2.11452 0.00016 0.00000 -0.00921 -0.00994 2.10458 A4 2.08517 0.00012 0.00000 -0.00376 -0.00397 2.08120 A5 2.08234 -0.00002 0.00000 -0.00588 -0.00648 2.07586 A6 1.75148 0.00070 0.00000 0.02545 0.02564 1.77711 A7 2.00051 -0.00013 0.00000 -0.01134 -0.01151 1.98899 A8 1.74790 -0.00037 0.00000 0.00172 0.00162 1.74952 A9 1.66135 -0.00030 0.00000 0.01377 0.01375 1.67511 A10 2.09102 -0.00002 0.00000 -0.01029 -0.01097 2.08005 A11 2.08665 -0.00043 0.00000 -0.01254 -0.01370 2.07295 A12 1.76223 -0.00065 0.00000 0.01487 0.01498 1.77721 A13 2.00147 -0.00031 0.00000 -0.01354 -0.01484 1.98663 A14 1.72851 0.00084 0.00000 0.02440 0.02444 1.75295 A15 1.64614 0.00145 0.00000 0.03720 0.03733 1.68347 A16 2.06108 0.00019 0.00000 0.00203 0.00192 2.06300 A17 2.06674 -0.00040 0.00000 -0.00457 -0.00464 2.06211 A18 2.11458 0.00015 0.00000 -0.00927 -0.00999 2.10459 A19 1.75145 0.00069 0.00000 0.02545 0.02564 1.77710 A20 1.74764 -0.00036 0.00000 0.00197 0.00187 1.74951 A21 1.66140 -0.00030 0.00000 0.01374 0.01372 1.67513 A22 2.08510 0.00012 0.00000 -0.00370 -0.00392 2.08119 A23 2.08235 -0.00002 0.00000 -0.00589 -0.00648 2.07587 A24 2.00068 -0.00014 0.00000 -0.01150 -0.01168 1.98900 A25 1.76214 -0.00064 0.00000 0.01497 0.01507 1.77721 A26 1.72859 0.00083 0.00000 0.02433 0.02436 1.75295 A27 1.64605 0.00145 0.00000 0.03727 0.03741 1.68346 A28 2.09102 -0.00002 0.00000 -0.01029 -0.01097 2.08005 A29 2.08673 -0.00043 0.00000 -0.01262 -0.01379 2.07295 A30 2.00143 -0.00031 0.00000 -0.01350 -0.01480 1.98663 D1 -0.28129 -0.00006 0.00000 -0.02653 -0.02652 -0.30782 D2 -2.89930 0.00006 0.00000 0.02091 0.02082 -2.87848 D3 1.60359 -0.00001 0.00000 -0.00923 -0.00923 1.59435 D4 -3.11506 0.00023 0.00000 0.01747 0.01747 -3.09759 D5 0.55012 0.00035 0.00000 0.06491 0.06482 0.61494 D6 -1.23018 0.00028 0.00000 0.03477 0.03476 -1.19542 D7 0.26879 0.00083 0.00000 0.04236 0.04203 0.31082 D8 2.91115 -0.00094 0.00000 -0.04274 -0.04246 2.86870 D9 -1.60187 0.00025 0.00000 0.00684 0.00677 -1.59511 D10 3.10158 0.00064 0.00000 -0.00064 -0.00081 3.10076 D11 -0.53925 -0.00113 0.00000 -0.08574 -0.08529 -0.62454 D12 1.23091 0.00006 0.00000 -0.03616 -0.03607 1.19484 D13 0.96470 -0.00014 0.00000 -0.00541 -0.00548 0.95922 D14 3.10669 0.00010 0.00000 -0.00032 -0.00031 3.10638 D15 -1.14860 -0.00019 0.00000 -0.00848 -0.00863 -1.15723 D16 3.10685 0.00009 0.00000 -0.00046 -0.00045 3.10640 D17 -1.03434 0.00033 0.00000 0.00464 0.00473 -1.02962 D18 0.99356 0.00004 0.00000 -0.00352 -0.00360 0.98996 D19 -1.14858 -0.00018 0.00000 -0.00848 -0.00864 -1.15722 D20 0.99341 0.00005 0.00000 -0.00339 -0.00346 0.98995 D21 3.02131 -0.00023 0.00000 -0.01155 -0.01179 3.00953 D22 -0.96119 0.00023 0.00000 0.00369 0.00382 -0.95736 D23 -3.10659 0.00018 0.00000 0.00183 0.00199 -3.10461 D24 1.15477 0.00005 0.00000 0.00380 0.00385 1.15862 D25 -3.10659 0.00018 0.00000 0.00183 0.00199 -3.10460 D26 1.03119 0.00012 0.00000 -0.00004 0.00015 1.03134 D27 -0.99064 -0.00001 0.00000 0.00194 0.00202 -0.98862 D28 1.15472 0.00005 0.00000 0.00385 0.00390 1.15863 D29 -0.99068 -0.00001 0.00000 0.00199 0.00207 -0.98861 D30 -3.01251 -0.00014 0.00000 0.00396 0.00394 -3.00857 D31 1.60363 0.00000 0.00000 -0.00925 -0.00925 1.59438 D32 -0.28090 -0.00007 0.00000 -0.02687 -0.02686 -0.30776 D33 -2.89921 0.00006 0.00000 0.02085 0.02077 -2.87844 D34 -1.23024 0.00029 0.00000 0.03483 0.03482 -1.19541 D35 -3.11477 0.00022 0.00000 0.01721 0.01722 -3.09755 D36 0.55011 0.00035 0.00000 0.06493 0.06484 0.61495 D37 -1.60197 0.00025 0.00000 0.00692 0.00685 -1.59512 D38 0.26874 0.00083 0.00000 0.04240 0.04207 0.31082 D39 2.91119 -0.00095 0.00000 -0.04279 -0.04250 2.86869 D40 1.23093 0.00006 0.00000 -0.03617 -0.03608 1.19485 D41 3.10164 0.00064 0.00000 -0.00069 -0.00086 3.10078 D42 -0.53910 -0.00114 0.00000 -0.08588 -0.08543 -0.62453 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.085907 0.001800 NO RMS Displacement 0.023851 0.001200 NO Predicted change in Energy=-1.143534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401929 0.000023 -0.308679 2 1 0 -1.773383 0.000215 -1.318308 3 6 0 -0.979855 -1.205319 0.234647 4 1 0 -1.287608 -2.126562 -0.227655 5 1 0 -0.840340 -1.275842 1.296953 6 6 0 -0.979090 1.206407 0.234146 7 1 0 -1.289551 2.126938 -0.227964 8 1 0 -0.848998 1.277267 1.297790 9 6 0 1.401900 -0.001048 0.308716 10 1 0 1.773367 -0.001157 1.318340 11 6 0 0.978930 -1.206062 -0.234637 12 1 0 1.285971 -2.127538 0.227672 13 1 0 0.839382 -1.276470 -1.296945 14 6 0 0.979970 1.205670 -0.234074 15 1 0 1.291134 2.125953 0.228057 16 1 0 0.849924 1.276652 -1.297716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075792 0.000000 3 C 1.387876 2.120063 0.000000 4 H 2.131196 2.438992 1.075696 0.000000 5 H 2.126328 3.055893 1.073747 1.802277 0.000000 6 C 1.388817 2.120357 2.411726 3.378923 2.703770 7 H 2.131410 2.438420 3.378440 4.253500 3.755806 8 H 2.125518 3.054393 2.703818 3.755717 2.553124 9 C 2.870998 3.567860 2.669927 3.469720 2.762128 10 H 3.567870 4.419428 3.194468 4.034478 2.908048 11 C 2.669947 3.194476 2.014217 2.446337 2.379156 12 H 3.469725 4.034481 2.446325 2.613548 2.527834 13 H 2.762169 2.908079 2.379172 2.527869 3.090270 14 C 2.670691 3.195252 3.142210 4.030598 3.437364 15 H 3.472787 4.037483 4.031725 4.994143 4.154266 16 H 2.771067 2.917440 3.443313 4.158838 4.013044 6 7 8 9 10 6 C 0.000000 7 H 1.075783 0.000000 8 H 1.073910 1.801098 0.000000 9 C 2.670696 3.472787 2.771082 0.000000 10 H 3.195262 4.037488 2.917462 1.075792 0.000000 11 C 3.142229 4.031742 3.443338 1.387875 2.120062 12 H 4.030599 4.994145 4.158839 2.131190 2.438977 13 H 3.437405 4.154306 4.013084 2.126329 3.055890 14 C 2.014235 2.449387 2.386809 1.388817 2.120354 15 H 2.449391 2.620665 2.538653 2.131409 2.438414 16 H 2.386802 2.538643 3.102094 2.125515 3.054388 11 12 13 14 15 11 C 0.000000 12 H 1.075696 0.000000 13 H 1.073745 1.802281 0.000000 14 C 2.411732 3.378923 2.703789 0.000000 15 H 3.378444 4.253494 3.755821 1.075783 0.000000 16 H 2.703821 3.755723 2.553144 1.073910 1.801100 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 -1.408706 0.000598 0.276068 2 1 0 -1.803500 0.000599 1.276801 3 6 0 -0.973554 1.205730 -0.257316 4 1 0 -1.291516 2.127127 0.197712 5 1 0 -0.809380 1.276170 -1.316098 6 6 0 -0.973956 -1.205996 -0.256789 7 1 0 -1.295503 -2.126371 0.197992 8 1 0 -0.819240 -1.276934 -1.317125 9 6 0 1.408701 0.000317 -0.276065 10 1 0 1.803508 0.000233 -1.276792 11 6 0 0.973808 1.205542 0.257317 12 1 0 1.291941 2.126864 -0.197743 13 1 0 0.809668 1.276032 1.316099 14 6 0 0.973705 -1.206190 0.256788 15 1 0 1.295073 -2.126629 -0.197991 16 1 0 0.818966 -1.277094 1.317124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937615 4.0577241 2.4805812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0773341009 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000004 0.004663 0.000172 Ang= 0.53 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) = -231.619272187 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.001916718 -0.000127004 -0.000859148 2 1 0.000059839 -0.000079008 -0.000126404 3 6 0.000239942 -0.000080256 0.000662585 4 1 -0.000625784 0.000051458 0.000084024 5 1 -0.000880201 -0.000198509 0.000414693 6 6 0.000814595 0.000294636 0.000486323 7 1 -0.000458685 -0.000080345 -0.000074990 8 1 -0.000151919 0.000219225 0.000323661 9 6 0.001919555 -0.000126328 0.000859492 10 1 -0.000060925 -0.000079342 0.000126897 11 6 -0.000242105 -0.000078647 -0.000659723 12 1 0.000626992 0.000050393 -0.000085449 13 1 0.000878638 -0.000199359 -0.000415788 14 6 -0.000814014 0.000293783 -0.000487344 15 1 0.000458405 -0.000080484 0.000074919 16 1 0.000152385 0.000219788 -0.000323747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919555 RMS 0.000567665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217426 RMS 0.000389916 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.05216 0.00831 0.01476 0.02019 0.02398 Eigenvalues --- 0.02483 0.03550 0.04531 0.06010 0.06164 Eigenvalues --- 0.06227 0.06396 0.07050 0.07105 0.07283 Eigenvalues --- 0.07753 0.08006 0.08015 0.08450 0.08599 Eigenvalues --- 0.09237 0.09580 0.11500 0.14489 0.14768 Eigenvalues --- 0.15130 0.16977 0.22075 0.36485 0.36485 Eigenvalues --- 0.36677 0.36679 0.36713 0.36716 0.36821 Eigenvalues --- 0.36828 0.36913 0.36916 0.44038 0.47053 Eigenvalues --- 0.49194 0.49857 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A6 1 -0.64918 0.57204 0.11573 0.11570 -0.10220 A19 D38 D7 R12 R3 1 -0.10218 0.09574 0.09573 0.09451 0.09450 RFO step: Lambda0=1.103716032D-05 Lambda=-1.10302939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550681 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00010 0.00000 0.00027 0.00027 2.03322 R2 2.62270 0.00065 0.00000 0.00208 0.00207 2.62478 R3 2.62448 0.00087 0.00000 0.00013 0.00013 2.62461 R4 2.03277 0.00010 0.00000 0.00019 0.00019 2.03296 R5 2.02909 0.00031 0.00000 0.00081 0.00081 2.02990 R6 3.80632 0.00222 0.00000 0.01057 0.01057 3.81689 R7 2.03294 0.00010 0.00000 0.00015 0.00015 2.03308 R8 2.02940 0.00032 0.00000 0.00074 0.00074 2.03013 R9 3.80635 0.00083 0.00000 0.02291 0.02291 3.82926 R10 2.03295 0.00010 0.00000 0.00027 0.00027 2.03322 R11 2.62270 0.00065 0.00000 0.00208 0.00208 2.62478 R12 2.62448 0.00087 0.00000 0.00013 0.00013 2.62461 R13 2.03277 0.00010 0.00000 0.00019 0.00019 2.03296 R14 2.02908 0.00031 0.00000 0.00082 0.00082 2.02990 R15 2.03294 0.00010 0.00000 0.00015 0.00015 2.03308 R16 2.02940 0.00032 0.00000 0.00074 0.00074 2.03013 A1 2.06299 0.00013 0.00000 -0.00006 -0.00006 2.06293 A2 2.06211 0.00018 0.00000 0.00070 0.00070 2.06281 A3 2.10458 -0.00037 0.00000 -0.00151 -0.00151 2.10307 A4 2.08120 -0.00038 0.00000 -0.00383 -0.00385 2.07735 A5 2.07586 0.00000 0.00000 -0.00109 -0.00113 2.07473 A6 1.77711 -0.00001 0.00000 0.00209 0.00209 1.77921 A7 1.98899 -0.00010 0.00000 -0.00227 -0.00231 1.98669 A8 1.74952 0.00044 0.00000 0.00389 0.00390 1.75342 A9 1.67511 0.00048 0.00000 0.00743 0.00743 1.68254 A10 2.08005 -0.00035 0.00000 -0.00283 -0.00283 2.07722 A11 2.07295 0.00012 0.00000 0.00247 0.00247 2.07542 A12 1.77721 0.00025 0.00000 -0.00050 -0.00050 1.77671 A13 1.98663 -0.00001 0.00000 0.00018 0.00018 1.98681 A14 1.75295 0.00015 0.00000 0.00203 0.00203 1.75498 A15 1.68347 0.00004 0.00000 -0.00106 -0.00106 1.68241 A16 2.06300 0.00013 0.00000 -0.00007 -0.00007 2.06293 A17 2.06211 0.00018 0.00000 0.00070 0.00070 2.06281 A18 2.10459 -0.00037 0.00000 -0.00151 -0.00152 2.10307 A19 1.77710 0.00000 0.00000 0.00211 0.00211 1.77921 A20 1.74951 0.00044 0.00000 0.00390 0.00391 1.75342 A21 1.67513 0.00048 0.00000 0.00742 0.00742 1.68254 A22 2.08119 -0.00038 0.00000 -0.00382 -0.00384 2.07735 A23 2.07587 0.00000 0.00000 -0.00110 -0.00113 2.07474 A24 1.98900 -0.00010 0.00000 -0.00227 -0.00232 1.98669 A25 1.77721 0.00025 0.00000 -0.00051 -0.00050 1.77671 A26 1.75295 0.00015 0.00000 0.00203 0.00203 1.75498 A27 1.68346 0.00004 0.00000 -0.00105 -0.00105 1.68241 A28 2.08005 -0.00035 0.00000 -0.00283 -0.00283 2.07721 A29 2.07295 0.00012 0.00000 0.00247 0.00247 2.07542 A30 1.98663 -0.00001 0.00000 0.00018 0.00018 1.98681 D1 -0.30782 -0.00038 0.00000 -0.00652 -0.00651 -0.31433 D2 -2.87848 0.00056 0.00000 0.00782 0.00781 -2.87066 D3 1.59435 -0.00001 0.00000 -0.00197 -0.00197 1.59238 D4 -3.09759 -0.00024 0.00000 -0.00391 -0.00390 -3.10149 D5 0.61494 0.00070 0.00000 0.01043 0.01042 0.62536 D6 -1.19542 0.00013 0.00000 0.00064 0.00064 -1.19478 D7 0.31082 0.00035 0.00000 0.00260 0.00260 0.31342 D8 2.86870 -0.00010 0.00000 0.00233 0.00233 2.87103 D9 -1.59511 0.00015 0.00000 0.00164 0.00163 -1.59347 D10 3.10076 0.00019 0.00000 -0.00016 -0.00016 3.10061 D11 -0.62454 -0.00025 0.00000 -0.00043 -0.00043 -0.62497 D12 1.19484 0.00000 0.00000 -0.00112 -0.00112 1.19372 D13 0.95922 0.00033 0.00000 0.00008 0.00009 0.95930 D14 3.10638 0.00008 0.00000 -0.00187 -0.00188 3.10451 D15 -1.15723 0.00018 0.00000 -0.00158 -0.00157 -1.15880 D16 3.10640 0.00008 0.00000 -0.00189 -0.00189 3.10451 D17 -1.02962 -0.00017 0.00000 -0.00384 -0.00385 -1.03347 D18 0.98996 -0.00007 0.00000 -0.00355 -0.00355 0.98641 D19 -1.15722 0.00018 0.00000 -0.00158 -0.00158 -1.15880 D20 0.98995 -0.00007 0.00000 -0.00354 -0.00354 0.98641 D21 3.00953 0.00003 0.00000 -0.00324 -0.00324 3.00629 D22 -0.95736 -0.00029 0.00000 -0.00194 -0.00195 -0.95931 D23 -3.10461 -0.00005 0.00000 0.00055 0.00055 -3.10406 D24 1.15862 -0.00009 0.00000 0.00020 0.00020 1.15882 D25 -3.10460 -0.00005 0.00000 0.00055 0.00055 -3.10406 D26 1.03134 0.00018 0.00000 0.00304 0.00304 1.03438 D27 -0.98862 0.00015 0.00000 0.00269 0.00269 -0.98593 D28 1.15863 -0.00009 0.00000 0.00020 0.00020 1.15882 D29 -0.98861 0.00015 0.00000 0.00269 0.00269 -0.98592 D30 -3.00857 0.00011 0.00000 0.00234 0.00234 -3.00623 D31 1.59438 -0.00001 0.00000 -0.00199 -0.00199 1.59238 D32 -0.30776 -0.00038 0.00000 -0.00656 -0.00655 -0.31431 D33 -2.87844 0.00056 0.00000 0.00780 0.00779 -2.87065 D34 -1.19541 0.00013 0.00000 0.00063 0.00063 -1.19478 D35 -3.09755 -0.00024 0.00000 -0.00394 -0.00393 -3.10148 D36 0.61495 0.00070 0.00000 0.01042 0.01041 0.62536 D37 -1.59512 0.00015 0.00000 0.00164 0.00164 -1.59347 D38 0.31082 0.00035 0.00000 0.00260 0.00260 0.31342 D39 2.86869 -0.00010 0.00000 0.00234 0.00234 2.87103 D40 1.19485 0.00000 0.00000 -0.00113 -0.00113 1.19372 D41 3.10078 0.00019 0.00000 -0.00017 -0.00017 3.10061 D42 -0.62453 -0.00025 0.00000 -0.00044 -0.00044 -0.62496 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.020475 0.001800 NO RMS Displacement 0.005508 0.001200 NO Predicted change in Energy=-4.962443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407654 0.000321 -0.307815 2 1 0 -1.778216 0.000486 -1.317921 3 6 0 -0.982620 -1.205417 0.235131 4 1 0 -1.294658 -2.125078 -0.227678 5 1 0 -0.851175 -1.277638 1.298787 6 6 0 -0.984840 1.206282 0.236143 7 1 0 -1.297970 2.125740 -0.226485 8 1 0 -0.852956 1.278423 1.299873 9 6 0 1.407629 -0.000748 0.307857 10 1 0 1.778194 -0.000883 1.317961 11 6 0 0.981687 -1.206154 -0.235114 12 1 0 1.293027 -2.126057 0.227683 13 1 0 0.850195 -1.278258 -1.298772 14 6 0 0.985728 1.205544 -0.236075 15 1 0 1.299557 2.124754 0.226571 16 1 0 0.853894 1.277808 -1.299804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075932 0.000000 3 C 1.388974 2.121120 0.000000 4 H 2.129908 2.437311 1.075796 0.000000 5 H 2.126974 3.056169 1.074178 1.801368 0.000000 6 C 1.388886 2.120967 2.411700 3.377732 2.704983 7 H 2.129801 2.436919 3.377742 4.250820 3.756203 8 H 2.127416 3.056481 2.705540 3.756638 2.556061 9 C 2.881817 3.576697 2.677649 3.478783 2.777514 10 H 3.576699 4.426729 3.200862 4.042725 2.923021 11 C 2.677651 3.200862 2.019810 2.454837 2.391097 12 H 3.478781 4.042724 2.454832 2.627445 2.542573 13 H 2.777524 2.923029 2.391103 2.542585 3.105153 14 C 2.680669 3.203426 3.147882 4.036493 3.449088 15 H 3.482496 4.046067 4.037133 4.999737 4.165521 16 H 2.780398 2.925728 3.448944 4.164777 4.023710 6 7 8 9 10 6 C 0.000000 7 H 1.075862 0.000000 8 H 1.074300 1.801597 0.000000 9 C 2.680666 3.482490 2.780399 0.000000 10 H 3.203425 4.046063 2.925731 1.075932 0.000000 11 C 3.147881 4.037131 3.448945 1.388973 2.121119 12 H 4.036487 4.999731 4.164771 2.129907 2.437306 13 H 3.449095 4.165527 4.023717 2.126975 3.056168 14 C 2.026358 2.462139 2.396916 1.388885 2.120967 15 H 2.462144 2.636742 2.549817 2.129799 2.436916 16 H 2.396913 2.549809 3.109929 2.127416 3.056481 11 12 13 14 15 11 C 0.000000 12 H 1.075796 0.000000 13 H 1.074177 1.801369 0.000000 14 C 2.411701 3.377732 2.704989 0.000000 15 H 3.377742 4.250817 3.756207 1.075861 0.000000 16 H 2.705542 3.756641 2.556069 1.074300 1.801598 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 -1.413917 0.000170 0.277594 2 1 0 -1.806046 0.000152 1.279524 3 6 0 -0.976893 1.205743 -0.256121 4 1 0 -1.298437 2.125525 0.199892 5 1 0 -0.822653 1.277904 -1.316715 6 6 0 -0.979991 -1.205955 -0.257174 7 1 0 -1.303308 -2.125292 0.198637 8 1 0 -0.825363 -1.278156 -1.317833 9 6 0 1.413915 0.000182 -0.277593 10 1 0 1.806047 0.000169 -1.279523 11 6 0 0.976883 1.205752 0.256121 12 1 0 1.298413 2.125535 -0.199899 13 1 0 0.822648 1.277917 1.316716 14 6 0 0.980002 -1.205947 0.257174 15 1 0 1.303334 -2.125278 -0.198638 16 1 0 0.825372 -1.278150 1.317832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927218 4.0258679 2.4691711 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 231.7028402140 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000666 -0.000053 Ang= -0.08 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) = -231.619320563 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000238299 0.000880708 -0.000248022 2 1 0.000046233 0.000001180 0.000040990 3 6 0.000817671 -0.000614034 0.000254232 4 1 -0.000197278 -0.000109896 0.000016103 5 1 -0.000107404 -0.000012668 0.000078566 6 6 -0.000390182 -0.000196028 -0.000036591 7 1 0.000055072 0.000090651 -0.000040663 8 1 0.000199096 -0.000039845 -0.000105722 9 6 -0.000236678 0.000880340 0.000248112 10 1 -0.000046509 0.000001263 -0.000040996 11 6 -0.000818349 -0.000613270 -0.000253656 12 1 0.000197595 -0.000110252 -0.000016410 13 1 0.000106941 -0.000012714 -0.000078709 14 6 0.000389711 -0.000196693 0.000036276 15 1 -0.000055357 0.000090940 0.000040679 16 1 -0.000198859 -0.000039681 0.000105812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880708 RMS 0.000311832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755654 RMS 0.000152802 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06195 0.00814 0.01428 0.02045 0.02399 Eigenvalues --- 0.02473 0.03554 0.04530 0.06028 0.06070 Eigenvalues --- 0.06230 0.06353 0.07047 0.07076 0.07324 Eigenvalues --- 0.07708 0.07997 0.08005 0.08190 0.08507 Eigenvalues --- 0.09248 0.10657 0.11517 0.14750 0.15091 Eigenvalues --- 0.15116 0.16974 0.22075 0.36485 0.36490 Eigenvalues --- 0.36673 0.36678 0.36711 0.36714 0.36814 Eigenvalues --- 0.36824 0.36913 0.36940 0.44071 0.46994 Eigenvalues --- 0.49197 0.49952 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 D35 1 0.63333 -0.55906 -0.11338 -0.11335 -0.10622 D4 R2 R11 A19 A6 1 -0.10612 0.10532 0.10531 0.09787 0.09784 RFO step: Lambda0=3.540188566D-06 Lambda=-8.01384593D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174459 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00014 -0.00014 2.03308 R2 2.62478 0.00076 0.00000 0.00064 0.00064 2.62542 R3 2.62461 -0.00025 0.00000 0.00070 0.00070 2.62531 R4 2.03296 0.00014 0.00000 0.00039 0.00039 2.03335 R5 2.02990 0.00007 0.00000 0.00016 0.00016 2.03006 R6 3.81689 -0.00040 0.00000 0.00102 0.00102 3.81791 R7 2.03308 0.00008 0.00000 0.00025 0.00025 2.03333 R8 2.03013 -0.00008 0.00000 -0.00013 -0.00013 2.03000 R9 3.82926 -0.00025 0.00000 -0.01046 -0.01046 3.81881 R10 2.03322 -0.00005 0.00000 -0.00014 -0.00014 2.03308 R11 2.62478 0.00076 0.00000 0.00064 0.00064 2.62542 R12 2.62461 -0.00025 0.00000 0.00070 0.00070 2.62531 R13 2.03296 0.00014 0.00000 0.00039 0.00039 2.03335 R14 2.02990 0.00007 0.00000 0.00016 0.00016 2.03006 R15 2.03308 0.00008 0.00000 0.00025 0.00025 2.03333 R16 2.03013 -0.00008 0.00000 -0.00013 -0.00013 2.03000 A1 2.06293 -0.00006 0.00000 -0.00028 -0.00028 2.06265 A2 2.06281 -0.00003 0.00000 -0.00027 -0.00027 2.06254 A3 2.10307 0.00012 0.00000 0.00052 0.00052 2.10359 A4 2.07735 0.00004 0.00000 -0.00037 -0.00037 2.07698 A5 2.07473 -0.00007 0.00000 0.00009 0.00009 2.07482 A6 1.77921 -0.00014 0.00000 -0.00139 -0.00139 1.77782 A7 1.98669 -0.00004 0.00000 -0.00042 -0.00042 1.98626 A8 1.75342 0.00008 0.00000 0.00173 0.00173 1.75516 A9 1.68254 0.00019 0.00000 0.00103 0.00103 1.68356 A10 2.07722 0.00005 0.00000 -0.00007 -0.00007 2.07715 A11 2.07542 0.00002 0.00000 -0.00023 -0.00023 2.07518 A12 1.77671 0.00000 0.00000 0.00078 0.00078 1.77749 A13 1.98681 0.00002 0.00000 -0.00028 -0.00028 1.98653 A14 1.75498 -0.00004 0.00000 -0.00018 -0.00018 1.75480 A15 1.68241 -0.00013 0.00000 0.00041 0.00041 1.68282 A16 2.06293 -0.00006 0.00000 -0.00028 -0.00028 2.06265 A17 2.06281 -0.00003 0.00000 -0.00027 -0.00027 2.06254 A18 2.10307 0.00011 0.00000 0.00052 0.00052 2.10359 A19 1.77921 -0.00014 0.00000 -0.00139 -0.00139 1.77782 A20 1.75342 0.00008 0.00000 0.00174 0.00174 1.75516 A21 1.68254 0.00019 0.00000 0.00102 0.00102 1.68356 A22 2.07735 0.00004 0.00000 -0.00037 -0.00037 2.07698 A23 2.07474 -0.00007 0.00000 0.00009 0.00009 2.07482 A24 1.98669 -0.00004 0.00000 -0.00043 -0.00043 1.98626 A25 1.77671 0.00000 0.00000 0.00078 0.00078 1.77749 A26 1.75498 -0.00004 0.00000 -0.00019 -0.00019 1.75480 A27 1.68241 -0.00013 0.00000 0.00041 0.00041 1.68282 A28 2.07721 0.00005 0.00000 -0.00007 -0.00007 2.07715 A29 2.07542 0.00002 0.00000 -0.00023 -0.00024 2.07518 A30 1.98681 0.00002 0.00000 -0.00028 -0.00028 1.98653 D1 -0.31433 -0.00009 0.00000 -0.00091 -0.00091 -0.31524 D2 -2.87066 0.00005 0.00000 0.00052 0.00052 -2.87014 D3 1.59238 -0.00007 0.00000 0.00013 0.00013 1.59251 D4 -3.10149 -0.00017 0.00000 -0.00075 -0.00075 -3.10224 D5 0.62536 -0.00004 0.00000 0.00068 0.00068 0.62604 D6 -1.19478 -0.00015 0.00000 0.00029 0.00029 -1.19450 D7 0.31342 -0.00009 0.00000 0.00144 0.00144 0.31486 D8 2.87103 0.00009 0.00000 0.00028 0.00028 2.87131 D9 -1.59347 -0.00006 0.00000 0.00117 0.00117 -1.59230 D10 3.10061 -0.00001 0.00000 0.00128 0.00128 3.10188 D11 -0.62497 0.00017 0.00000 0.00012 0.00012 -0.62485 D12 1.19372 0.00002 0.00000 0.00101 0.00101 1.19472 D13 0.95930 -0.00009 0.00000 -0.00068 -0.00068 0.95862 D14 3.10451 -0.00006 0.00000 -0.00093 -0.00093 3.10358 D15 -1.15880 -0.00004 0.00000 -0.00073 -0.00073 -1.15953 D16 3.10451 -0.00006 0.00000 -0.00093 -0.00093 3.10358 D17 -1.03347 -0.00004 0.00000 -0.00118 -0.00118 -1.03465 D18 0.98641 -0.00001 0.00000 -0.00099 -0.00099 0.98542 D19 -1.15880 -0.00004 0.00000 -0.00074 -0.00074 -1.15953 D20 0.98641 -0.00001 0.00000 -0.00098 -0.00098 0.98542 D21 3.00629 0.00001 0.00000 -0.00079 -0.00079 3.00550 D22 -0.95931 0.00005 0.00000 -0.00003 -0.00003 -0.95934 D23 -3.10406 0.00001 0.00000 -0.00017 -0.00017 -3.10423 D24 1.15882 0.00003 0.00000 0.00005 0.00005 1.15887 D25 -3.10406 0.00001 0.00000 -0.00017 -0.00017 -3.10423 D26 1.03438 -0.00004 0.00000 -0.00031 -0.00031 1.03407 D27 -0.98593 -0.00002 0.00000 -0.00009 -0.00009 -0.98601 D28 1.15882 0.00003 0.00000 0.00005 0.00005 1.15887 D29 -0.98592 -0.00002 0.00000 -0.00009 -0.00009 -0.98601 D30 -3.00623 0.00001 0.00000 0.00013 0.00013 -3.00610 D31 1.59238 -0.00007 0.00000 0.00012 0.00012 1.59250 D32 -0.31431 -0.00009 0.00000 -0.00092 -0.00092 -0.31524 D33 -2.87065 0.00005 0.00000 0.00051 0.00051 -2.87014 D34 -1.19478 -0.00015 0.00000 0.00029 0.00029 -1.19450 D35 -3.10148 -0.00017 0.00000 -0.00076 -0.00076 -3.10224 D36 0.62536 -0.00004 0.00000 0.00068 0.00068 0.62604 D37 -1.59347 -0.00006 0.00000 0.00118 0.00118 -1.59230 D38 0.31342 -0.00009 0.00000 0.00144 0.00144 0.31486 D39 2.87103 0.00009 0.00000 0.00028 0.00028 2.87131 D40 1.19372 0.00002 0.00000 0.00101 0.00101 1.19472 D41 3.10061 -0.00001 0.00000 0.00127 0.00127 3.10188 D42 -0.62496 0.00017 0.00000 0.00011 0.00011 -0.62485 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005277 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-2.236882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406199 0.000539 -0.307784 2 1 0 -1.776380 0.000906 -1.317952 3 6 0 -0.982829 -1.206062 0.235419 4 1 0 -1.296903 -2.125292 -0.227347 5 1 0 -0.852234 -1.278701 1.299237 6 6 0 -0.982067 1.206613 0.235842 7 1 0 -1.295181 2.126295 -0.226658 8 1 0 -0.850255 1.278818 1.299508 9 6 0 1.406176 -0.000529 0.307827 10 1 0 1.776356 -0.000461 1.317996 11 6 0 0.981896 -1.206799 -0.235400 12 1 0 1.295276 -2.126275 0.227348 13 1 0 0.851247 -1.279319 -1.299220 14 6 0 0.982955 1.205876 -0.235775 15 1 0 1.296765 2.125312 0.226743 16 1 0 0.851198 1.278202 -1.299440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389315 2.121192 0.000000 4 H 2.130157 2.437219 1.076001 0.000000 5 H 2.127404 3.056325 1.074262 1.801362 0.000000 6 C 1.389256 2.121070 2.412675 3.378647 2.706372 7 H 2.130199 2.437161 3.378710 4.251587 3.757467 8 H 2.127548 3.056446 2.706379 3.757492 2.557520 9 C 2.878964 3.573769 2.676920 3.479607 2.777955 10 H 3.573768 4.423817 3.199773 4.043255 2.922967 11 C 2.676920 3.199775 2.020351 2.456954 2.392554 12 H 3.479608 4.043257 2.456954 2.631757 2.545412 13 H 2.777956 2.922970 2.392555 2.545413 3.107060 14 C 2.676954 3.199530 3.147027 4.036645 3.449247 15 H 3.479424 4.042698 4.036666 5.000094 4.166022 16 H 2.776985 2.921642 3.448335 4.165032 4.023997 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074232 1.801488 0.000000 9 C 2.676953 3.479424 2.776985 0.000000 10 H 3.199528 4.042696 2.921641 1.075860 0.000000 11 C 3.147026 4.036666 3.448335 1.389315 2.121192 12 H 4.036645 5.000094 4.165032 2.130157 2.437218 13 H 3.449248 4.166024 4.023998 2.127404 3.056324 14 C 2.020825 2.457064 2.392295 1.389256 2.121070 15 H 2.457064 2.631303 2.545009 2.130199 2.437161 16 H 2.392294 2.545008 3.106360 2.127548 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074262 1.801362 0.000000 14 C 2.412675 3.378647 2.706373 0.000000 15 H 3.378710 4.251587 3.757468 1.075994 0.000000 16 H 2.706380 3.757492 2.557521 1.074231 1.801488 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 -1.412480 -0.000064 0.277506 2 1 0 -1.804291 -0.000282 1.279483 3 6 0 -0.977076 1.206372 -0.256473 4 1 0 -1.300678 2.125724 0.199434 5 1 0 -0.823614 1.278951 -1.317237 6 6 0 -0.977214 -1.206303 -0.256874 7 1 0 -1.300546 -2.125863 0.198789 8 1 0 -0.822596 -1.278569 -1.317461 9 6 0 1.412480 -0.000063 -0.277506 10 1 0 1.804289 -0.000280 -1.279484 11 6 0 0.977075 1.206372 0.256473 12 1 0 1.300677 2.125725 -0.199434 13 1 0 0.823615 1.278953 1.317237 14 6 0 0.977215 -1.206303 0.256874 15 1 0 1.300548 -2.125862 -0.198790 16 1 0 0.822596 -1.278569 1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897828 4.0336138 2.4712261 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 231.7484755346 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000043 0.000002 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) = -231.619322308 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000005382 0.000118214 -0.000043872 2 1 0.000006390 -0.000004088 -0.000003322 3 6 0.000089369 -0.000025955 0.000030339 4 1 -0.000019437 0.000011862 -0.000003609 5 1 0.000037265 0.000023951 -0.000008573 6 6 -0.000040193 -0.000083239 -0.000011433 7 1 -0.000029050 -0.000012923 0.000007146 8 1 -0.000011527 -0.000027816 0.000002882 9 6 0.000005418 0.000118069 0.000044020 10 1 -0.000006317 -0.000004023 0.000003290 11 6 -0.000089245 -0.000025935 -0.000030473 12 1 0.000019406 0.000011910 0.000003656 13 1 -0.000037346 0.000024030 0.000008580 14 6 0.000040074 -0.000083354 0.000011446 15 1 0.000029009 -0.000012910 -0.000007183 16 1 0.000011564 -0.000027792 -0.000002892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118214 RMS 0.000040201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111640 RMS 0.000025185 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05652 0.00784 0.01474 0.01902 0.02399 Eigenvalues --- 0.02488 0.03554 0.04530 0.05930 0.06030 Eigenvalues --- 0.06204 0.06233 0.07047 0.07170 0.07393 Eigenvalues --- 0.07748 0.07986 0.08007 0.08316 0.08696 Eigenvalues --- 0.09249 0.10639 0.11517 0.14751 0.15110 Eigenvalues --- 0.15304 0.16976 0.22075 0.36485 0.36490 Eigenvalues --- 0.36677 0.36679 0.36713 0.36715 0.36817 Eigenvalues --- 0.36824 0.36913 0.36941 0.44061 0.46921 Eigenvalues --- 0.49197 0.50023 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 D35 1 -0.61042 0.55878 0.11321 0.11318 0.10643 D4 R2 R11 D32 D1 1 0.10626 -0.10610 -0.10609 0.10582 0.10556 RFO step: Lambda0=1.444072778D-07 Lambda=-4.43482667D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037919 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 R2 2.62542 0.00001 0.00000 -0.00010 -0.00010 2.62532 R3 2.62531 -0.00011 0.00000 -0.00008 -0.00008 2.62523 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R6 3.81791 -0.00009 0.00000 -0.00009 -0.00009 3.81782 R7 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 3.81881 0.00005 0.00000 -0.00112 -0.00112 3.81768 R10 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 R11 2.62542 0.00001 0.00000 -0.00010 -0.00010 2.62532 R12 2.62531 -0.00011 0.00000 -0.00008 -0.00008 2.62523 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R15 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 A1 2.06265 0.00000 0.00000 0.00019 0.00019 2.06284 A2 2.06254 0.00003 0.00000 0.00027 0.00027 2.06281 A3 2.10359 -0.00003 0.00000 -0.00049 -0.00049 2.10310 A4 2.07698 -0.00002 0.00000 -0.00006 -0.00006 2.07693 A5 2.07482 0.00001 0.00000 0.00002 0.00002 2.07484 A6 1.77782 0.00001 0.00000 -0.00006 -0.00006 1.77775 A7 1.98626 0.00001 0.00000 0.00020 0.00020 1.98647 A8 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A9 1.68356 -0.00002 0.00000 -0.00036 -0.00036 1.68321 A10 2.07715 -0.00003 0.00000 -0.00014 -0.00014 2.07700 A11 2.07518 0.00000 0.00000 -0.00037 -0.00037 2.07482 A12 1.77749 0.00000 0.00000 0.00023 0.00023 1.77772 A13 1.98653 0.00001 0.00000 -0.00003 -0.00003 1.98650 A14 1.75480 0.00003 0.00000 0.00037 0.00037 1.75516 A15 1.68282 0.00000 0.00000 0.00037 0.00037 1.68319 A16 2.06265 0.00000 0.00000 0.00019 0.00019 2.06284 A17 2.06254 0.00003 0.00000 0.00027 0.00027 2.06281 A18 2.10359 -0.00003 0.00000 -0.00049 -0.00049 2.10310 A19 1.77782 0.00001 0.00000 -0.00006 -0.00006 1.77775 A20 1.75516 0.00000 0.00000 0.00012 0.00012 1.75528 A21 1.68356 -0.00002 0.00000 -0.00036 -0.00036 1.68321 A22 2.07698 -0.00002 0.00000 -0.00006 -0.00006 2.07693 A23 2.07482 0.00001 0.00000 0.00002 0.00002 2.07484 A24 1.98626 0.00001 0.00000 0.00021 0.00021 1.98647 A25 1.77749 0.00000 0.00000 0.00023 0.00023 1.77772 A26 1.75480 0.00003 0.00000 0.00037 0.00037 1.75516 A27 1.68282 0.00000 0.00000 0.00037 0.00037 1.68319 A28 2.07715 -0.00003 0.00000 -0.00014 -0.00014 2.07700 A29 2.07518 0.00000 0.00000 -0.00037 -0.00037 2.07482 A30 1.98653 0.00001 0.00000 -0.00003 -0.00003 1.98650 D1 -0.31524 -0.00001 0.00000 -0.00023 -0.00023 -0.31546 D2 -2.87014 -0.00002 0.00000 -0.00060 -0.00060 -2.87074 D3 1.59251 -0.00001 0.00000 -0.00014 -0.00014 1.59237 D4 -3.10224 -0.00002 0.00000 -0.00019 -0.00019 -3.10242 D5 0.62604 -0.00003 0.00000 -0.00056 -0.00056 0.62548 D6 -1.19450 -0.00001 0.00000 -0.00010 -0.00010 -1.19459 D7 0.31486 0.00001 0.00000 0.00062 0.00062 0.31547 D8 2.87131 -0.00002 0.00000 -0.00038 -0.00038 2.87093 D9 -1.59230 -0.00002 0.00000 0.00007 0.00007 -1.59223 D10 3.10188 0.00001 0.00000 0.00056 0.00056 3.10244 D11 -0.62485 -0.00001 0.00000 -0.00043 -0.00043 -0.62529 D12 1.19472 -0.00002 0.00000 0.00002 0.00002 1.19474 D13 0.95862 0.00003 0.00000 0.00067 0.00067 0.95929 D14 3.10358 0.00001 0.00000 0.00063 0.00063 3.10421 D15 -1.15953 0.00002 0.00000 0.00078 0.00078 -1.15876 D16 3.10358 0.00001 0.00000 0.00063 0.00063 3.10421 D17 -1.03465 -0.00001 0.00000 0.00059 0.00059 -1.03406 D18 0.98542 0.00000 0.00000 0.00074 0.00074 0.98616 D19 -1.15953 0.00002 0.00000 0.00078 0.00078 -1.15876 D20 0.98542 0.00000 0.00000 0.00074 0.00074 0.98616 D21 3.00550 0.00001 0.00000 0.00089 0.00089 3.00639 D22 -0.95934 -0.00003 0.00000 -0.00028 -0.00028 -0.95962 D23 -3.10423 -0.00001 0.00000 -0.00035 -0.00035 -3.10457 D24 1.15887 -0.00003 0.00000 -0.00049 -0.00049 1.15838 D25 -3.10423 -0.00001 0.00000 -0.00035 -0.00035 -3.10457 D26 1.03407 0.00001 0.00000 -0.00041 -0.00041 1.03366 D27 -0.98601 -0.00001 0.00000 -0.00056 -0.00056 -0.98657 D28 1.15887 -0.00003 0.00000 -0.00049 -0.00049 1.15838 D29 -0.98601 -0.00001 0.00000 -0.00056 -0.00056 -0.98657 D30 -3.00610 -0.00002 0.00000 -0.00071 -0.00071 -3.00680 D31 1.59250 -0.00001 0.00000 -0.00014 -0.00014 1.59237 D32 -0.31524 -0.00001 0.00000 -0.00023 -0.00023 -0.31546 D33 -2.87014 -0.00002 0.00000 -0.00060 -0.00060 -2.87074 D34 -1.19450 -0.00001 0.00000 -0.00010 -0.00010 -1.19459 D35 -3.10224 -0.00002 0.00000 -0.00019 -0.00019 -3.10242 D36 0.62604 -0.00003 0.00000 -0.00056 -0.00056 0.62548 D37 -1.59230 -0.00002 0.00000 0.00007 0.00007 -1.59222 D38 0.31486 0.00001 0.00000 0.00062 0.00062 0.31548 D39 2.87131 -0.00002 0.00000 -0.00038 -0.00038 2.87093 D40 1.19472 -0.00002 0.00000 0.00002 0.00002 1.19474 D41 3.10188 0.00001 0.00000 0.00056 0.00056 3.10244 D42 -0.62485 -0.00001 0.00000 -0.00044 -0.00044 -0.62529 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.495007D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -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(6,14) 2.0208 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1812 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1748 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5268 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0023 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8786 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8614 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8045 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.563 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.461 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0118 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8993 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8427 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5424 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4187 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1812 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1748 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5269 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8614 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.563 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4611 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0023 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8786 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8044 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8426 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5424 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4186 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0117 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8993 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0617 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4471 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2439 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7451 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8695 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4396 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.04 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5139 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.232 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7247 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8014 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4527 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9249 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8219 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4363 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8219 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2812 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4606 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4363 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4606 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2024 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.9664 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.8592 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 66.3985 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.8592 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.248 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4943 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 66.3985 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4943 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -172.2366 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2438 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0618 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4471 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4396 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7451 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8696 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2319 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0401 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.514 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4527 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7247 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406199 0.000539 -0.307784 2 1 0 -1.776380 0.000906 -1.317952 3 6 0 -0.982829 -1.206062 0.235419 4 1 0 -1.296903 -2.125292 -0.227347 5 1 0 -0.852234 -1.278701 1.299237 6 6 0 -0.982067 1.206613 0.235842 7 1 0 -1.295181 2.126295 -0.226658 8 1 0 -0.850255 1.278818 1.299508 9 6 0 1.406176 -0.000529 0.307827 10 1 0 1.776356 -0.000461 1.317996 11 6 0 0.981896 -1.206799 -0.235400 12 1 0 1.295276 -2.126275 0.227348 13 1 0 0.851247 -1.279319 -1.299220 14 6 0 0.982955 1.205876 -0.235775 15 1 0 1.296765 2.125312 0.226743 16 1 0 0.851198 1.278202 -1.299440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389315 2.121192 0.000000 4 H 2.130157 2.437219 1.076001 0.000000 5 H 2.127404 3.056325 1.074262 1.801362 0.000000 6 C 1.389256 2.121070 2.412675 3.378647 2.706372 7 H 2.130199 2.437161 3.378710 4.251587 3.757467 8 H 2.127548 3.056446 2.706379 3.757492 2.557520 9 C 2.878964 3.573769 2.676920 3.479607 2.777955 10 H 3.573768 4.423817 3.199773 4.043255 2.922967 11 C 2.676920 3.199775 2.020351 2.456954 2.392554 12 H 3.479608 4.043257 2.456954 2.631757 2.545412 13 H 2.777956 2.922970 2.392555 2.545413 3.107060 14 C 2.676954 3.199530 3.147027 4.036645 3.449247 15 H 3.479424 4.042698 4.036666 5.000094 4.166022 16 H 2.776985 2.921642 3.448335 4.165032 4.023997 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074232 1.801488 0.000000 9 C 2.676953 3.479424 2.776985 0.000000 10 H 3.199528 4.042696 2.921641 1.075860 0.000000 11 C 3.147026 4.036666 3.448335 1.389315 2.121192 12 H 4.036645 5.000094 4.165032 2.130157 2.437218 13 H 3.449248 4.166024 4.023998 2.127404 3.056324 14 C 2.020825 2.457064 2.392295 1.389256 2.121070 15 H 2.457064 2.631303 2.545009 2.130199 2.437161 16 H 2.392294 2.545008 3.106360 2.127548 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074262 1.801362 0.000000 14 C 2.412675 3.378647 2.706373 0.000000 15 H 3.378710 4.251587 3.757468 1.075994 0.000000 16 H 2.706380 3.757492 2.557521 1.074231 1.801488 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 -1.412480 -0.000064 0.277506 2 1 0 -1.804291 -0.000282 1.279483 3 6 0 -0.977076 1.206372 -0.256473 4 1 0 -1.300678 2.125724 0.199434 5 1 0 -0.823614 1.278951 -1.317237 6 6 0 -0.977214 -1.206303 -0.256874 7 1 0 -1.300546 -2.125863 0.198789 8 1 0 -0.822596 -1.278569 -1.317461 9 6 0 1.412480 -0.000063 -0.277506 10 1 0 1.804289 -0.000280 -1.279484 11 6 0 0.977075 1.206372 0.256473 12 1 0 1.300677 2.125725 -0.199434 13 1 0 0.823615 1.278953 1.317237 14 6 0 0.977215 -1.206303 0.256874 15 1 0 1.300548 -2.125862 -0.198790 16 1 0 0.822596 -1.278569 1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897828 4.0336138 2.4712261 ********************************************************************** 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 -1.03222 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52887 -0.50789 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20671 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34110 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97943 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09164 1.12136 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45970 1.48820 1.61274 1.62744 1.67667 Alpha virt. eigenvalues -- 1.77723 1.95827 2.00054 2.28262 2.30778 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407696 0.438295 -0.044484 -0.049711 0.438653 2 H 0.407696 0.468782 -0.042393 -0.002382 0.002275 -0.042410 3 C 0.438295 -0.042393 5.372942 0.387627 0.397054 -0.112738 4 H -0.044484 -0.002382 0.387627 0.471823 -0.024095 0.003384 5 H -0.049711 0.002275 0.397054 -0.024095 0.474429 0.000554 6 C 0.438653 -0.042410 -0.112738 0.003384 0.000554 5.373047 7 H -0.044485 -0.002378 0.003382 -0.000062 -0.000042 0.387630 8 H -0.049686 0.002274 0.000562 -0.000042 0.001851 0.397068 9 C -0.052691 0.000010 -0.055794 0.001085 -0.006369 -0.055768 10 H 0.000010 0.000004 0.000221 -0.000016 0.000396 0.000216 11 C -0.055794 0.000221 0.093598 -0.010567 -0.020986 -0.018454 12 H 0.001085 -0.000016 -0.010567 -0.000291 -0.000563 0.000187 13 H -0.006369 0.000396 -0.020986 -0.000563 0.000957 0.000459 14 C -0.055768 0.000216 -0.018454 0.000187 0.000459 0.093095 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010543 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020987 7 8 9 10 11 12 1 C -0.044485 -0.049686 -0.052691 0.000010 -0.055794 0.001085 2 H -0.002378 0.002274 0.000010 0.000004 0.000221 -0.000016 3 C 0.003382 0.000562 -0.055794 0.000221 0.093598 -0.010567 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.010567 -0.000291 5 H -0.000042 0.001851 -0.006369 0.000396 -0.020986 -0.000563 6 C 0.387630 0.397068 -0.055768 0.000216 -0.018454 0.000187 7 H 0.471761 -0.024082 0.001084 -0.000016 0.000187 0.000000 8 H -0.024082 0.474338 -0.006386 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006386 5.303585 0.407696 0.438295 -0.044483 10 H -0.000016 0.000398 0.407696 0.468782 -0.042393 -0.002382 11 C 0.000187 0.000461 0.438295 -0.042393 5.372942 0.387627 12 H 0.000000 -0.000011 -0.044483 -0.002382 0.387627 0.471824 13 H -0.000011 -0.000005 -0.049711 0.002275 0.397054 -0.024095 14 C -0.010543 -0.020987 0.438653 -0.042410 -0.112738 0.003384 15 H -0.000292 -0.000564 -0.044485 -0.002378 0.003382 -0.000062 16 H -0.000564 0.000959 -0.049686 0.002274 0.000562 -0.000042 13 14 15 16 1 C -0.006369 -0.055768 0.001084 -0.006386 2 H 0.000396 0.000216 -0.000016 0.000398 3 C -0.020986 -0.018454 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000957 0.000459 -0.000011 -0.000005 6 C 0.000459 0.093095 -0.010543 -0.020987 7 H -0.000011 -0.010543 -0.000292 -0.000564 8 H -0.000005 -0.020987 -0.000564 0.000959 9 C -0.049711 0.438653 -0.044485 -0.049686 10 H 0.002275 -0.042410 -0.002378 0.002274 11 C 0.397054 -0.112738 0.003382 0.000562 12 H -0.024095 0.003384 -0.000062 -0.000042 13 H 0.474429 0.000554 -0.000042 0.001851 14 C 0.000554 5.373047 0.387630 0.397068 15 H -0.000042 0.387630 0.471761 -0.024082 16 H 0.001851 0.397068 -0.024082 0.474338 Mulliken charges: 1 1 C -0.225034 2 H 0.207325 3 C -0.433395 4 H 0.218407 5 H 0.223808 6 C -0.433394 7 H 0.218430 8 H 0.223853 9 C -0.225034 10 H 0.207325 11 C -0.433395 12 H 0.218407 13 H 0.223808 14 C -0.433394 15 H 0.218430 16 H 0.223853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008820 6 C 0.008889 9 C -0.017709 11 C 0.008820 14 C 0.008889 Electronic spatial extent (au): = 569.9524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6388 ZZ= -36.8766 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3254 ZZ= 2.0876 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0081 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0046 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6857 YYYY= -308.3003 ZZZZ= -86.4849 XXXY= 0.0000 XXXZ= -13.2338 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6490 ZZZY= 0.0000 XXYY= -111.5116 XXZZ= -73.4641 YYZZ= -68.8234 XXYZ= 0.0000 YYXZ= -4.0253 ZZXY= 0.0000 N-N= 2.317484755346D+02 E-N=-1.001837126413D+03 KE= 2.312260484789D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|JRH111|25-Oct-2013| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Ja keHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G||0,1|C,-1.406198871 3,0.0005387035,-0.3077840148|H,-1.7763801006,0.0009063132,-1.317952385 8|C,-0.9828294649,-1.2060615643,0.2354191188|H,-1.2969033419,-2.125291 536,-0.2273473506|H,-0.8522335645,-1.278701088,1.2992367794|C,-0.98206 66088,1.2066130066,0.2358417206|H,-1.2951814034,2.1262954731,-0.226657 8593|H,-0.8502551028,1.2788184273,1.2995077583|C,1.4061764956,-0.00052 90174,0.3078265024|H,1.7763562867,-0.0004613583,1.3179955041|C,0.98189 62545,-1.2067986839,-0.2354003036|H,1.2952761563,-2.1262746562,0.22734 81048|H,0.8512469324,-1.2793191933,-1.2992195531|C,0.9829552844,1.2058 760983,-0.2357750792|H,1.2967645672,2.1253123511,0.2267432953|H,0.8511 97961,1.2782022643,-1.2994396073||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6193223|RMSD=3.871e-009|RMSF=4.020e-005|Dipole=-0.0000003,0.000 3293,0.|Quadrupole=-4.0865078,2.4723236,1.6141842,0.0024624,1.3839037, -0.0005136|PG=C01 [X(C6H10)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 16:11:57 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.chk" ---------------------------------------------------- JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4061988713,0.0005387035,-0.3077840148 H,0,-1.7763801006,0.0009063132,-1.3179523858 C,0,-0.9828294649,-1.2060615643,0.2354191188 H,0,-1.2969033419,-2.125291536,-0.2273473506 H,0,-0.8522335645,-1.278701088,1.2992367794 C,0,-0.9820666088,1.2066130066,0.2358417206 H,0,-1.2951814034,2.1262954731,-0.2266578593 H,0,-0.8502551028,1.2788184273,1.2995077583 C,0,1.4061764956,-0.0005290174,0.3078265024 H,0,1.7763562867,-0.0004613583,1.3179955041 C,0,0.9818962545,-1.2067986839,-0.2354003036 H,0,1.2952761563,-2.1262746562,0.2273481048 H,0,0.8512469324,-1.2793191933,-1.2992195531 C,0,0.9829552844,1.2058760983,-0.2357750792 H,0,1.2967645672,2.1253123511,0.2267432953 H,0,0.851197961,1.2782022643,-1.2994396073 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 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(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1812 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1748 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5268 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0023 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8786 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8614 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8045 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.563 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.461 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0118 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8993 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8427 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8199 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5424 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4187 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1812 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1748 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5269 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8614 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.563 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4611 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0023 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8786 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8044 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8426 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5424 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4186 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0117 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8993 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8199 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0617 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4471 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2439 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7451 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8695 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4396 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.04 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5139 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.232 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7247 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8014 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4527 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9249 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8219 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.4363 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.8219 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.2812 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.4606 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.4363 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.4606 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2024 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9664 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.8592 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 66.3985 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.8592 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.248 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.4943 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.3985 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.4943 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -172.2366 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2438 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0618 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4471 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4396 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7451 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8696 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2319 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0401 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.514 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4527 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7247 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406199 0.000539 -0.307784 2 1 0 -1.776380 0.000906 -1.317952 3 6 0 -0.982829 -1.206062 0.235419 4 1 0 -1.296903 -2.125292 -0.227347 5 1 0 -0.852234 -1.278701 1.299237 6 6 0 -0.982067 1.206613 0.235842 7 1 0 -1.295181 2.126295 -0.226658 8 1 0 -0.850255 1.278818 1.299508 9 6 0 1.406176 -0.000529 0.307827 10 1 0 1.776356 -0.000461 1.317996 11 6 0 0.981896 -1.206799 -0.235400 12 1 0 1.295276 -2.126275 0.227348 13 1 0 0.851247 -1.279319 -1.299220 14 6 0 0.982955 1.205876 -0.235775 15 1 0 1.296765 2.125312 0.226743 16 1 0 0.851198 1.278202 -1.299440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389315 2.121192 0.000000 4 H 2.130157 2.437219 1.076001 0.000000 5 H 2.127404 3.056325 1.074262 1.801362 0.000000 6 C 1.389256 2.121070 2.412675 3.378647 2.706372 7 H 2.130199 2.437161 3.378710 4.251587 3.757467 8 H 2.127548 3.056446 2.706379 3.757492 2.557520 9 C 2.878964 3.573769 2.676920 3.479607 2.777955 10 H 3.573768 4.423817 3.199773 4.043255 2.922967 11 C 2.676920 3.199775 2.020351 2.456954 2.392554 12 H 3.479608 4.043257 2.456954 2.631757 2.545412 13 H 2.777956 2.922970 2.392555 2.545413 3.107060 14 C 2.676954 3.199530 3.147027 4.036645 3.449247 15 H 3.479424 4.042698 4.036666 5.000094 4.166022 16 H 2.776985 2.921642 3.448335 4.165032 4.023997 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074232 1.801488 0.000000 9 C 2.676953 3.479424 2.776985 0.000000 10 H 3.199528 4.042696 2.921641 1.075860 0.000000 11 C 3.147026 4.036666 3.448335 1.389315 2.121192 12 H 4.036645 5.000094 4.165032 2.130157 2.437218 13 H 3.449248 4.166024 4.023998 2.127404 3.056324 14 C 2.020825 2.457064 2.392295 1.389256 2.121070 15 H 2.457064 2.631303 2.545009 2.130199 2.437161 16 H 2.392294 2.545008 3.106360 2.127548 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074262 1.801362 0.000000 14 C 2.412675 3.378647 2.706373 0.000000 15 H 3.378710 4.251587 3.757468 1.075994 0.000000 16 H 2.706380 3.757492 2.557521 1.074231 1.801488 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 -1.412480 -0.000064 0.277506 2 1 0 -1.804291 -0.000282 1.279483 3 6 0 -0.977076 1.206372 -0.256473 4 1 0 -1.300678 2.125724 0.199434 5 1 0 -0.823614 1.278951 -1.317237 6 6 0 -0.977214 -1.206303 -0.256874 7 1 0 -1.300546 -2.125863 0.198789 8 1 0 -0.822596 -1.278569 -1.317461 9 6 0 1.412480 -0.000063 -0.277506 10 1 0 1.804289 -0.000280 -1.279484 11 6 0 0.977075 1.206372 0.256473 12 1 0 1.300677 2.125725 -0.199434 13 1 0 0.823615 1.278953 1.317237 14 6 0 0.977215 -1.206303 0.256874 15 1 0 1.300548 -2.125862 -0.198790 16 1 0 0.822596 -1.278569 1.317461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897828 4.0336138 2.4712261 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 231.7484755346 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\Second Transition State Calculation\JakeHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G.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) = -231.619322308 A.U. after 1 cycles NFock= 1 Conv=0.29D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-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= 4.95D-08 6.80D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D-09 1.45D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-10 3.58D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-12 5.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.18D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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 -1.03222 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52887 -0.50789 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47893 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20671 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32791 0.33101 0.34110 0.37752 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57363 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97943 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09164 1.12136 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45970 1.48820 1.61274 1.62744 1.67667 Alpha virt. eigenvalues -- 1.77723 1.95827 2.00054 2.28262 2.30778 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407696 0.438295 -0.044484 -0.049711 0.438653 2 H 0.407696 0.468782 -0.042393 -0.002382 0.002275 -0.042410 3 C 0.438295 -0.042393 5.372942 0.387627 0.397054 -0.112738 4 H -0.044484 -0.002382 0.387627 0.471823 -0.024095 0.003384 5 H -0.049711 0.002275 0.397054 -0.024095 0.474429 0.000554 6 C 0.438653 -0.042410 -0.112738 0.003384 0.000554 5.373047 7 H -0.044485 -0.002378 0.003382 -0.000062 -0.000042 0.387630 8 H -0.049686 0.002274 0.000562 -0.000042 0.001851 0.397068 9 C -0.052691 0.000010 -0.055794 0.001085 -0.006369 -0.055768 10 H 0.000010 0.000004 0.000221 -0.000016 0.000396 0.000216 11 C -0.055794 0.000221 0.093598 -0.010567 -0.020986 -0.018454 12 H 0.001085 -0.000016 -0.010567 -0.000291 -0.000563 0.000187 13 H -0.006369 0.000396 -0.020986 -0.000563 0.000957 0.000459 14 C -0.055768 0.000216 -0.018454 0.000187 0.000459 0.093095 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010543 16 H -0.006386 0.000398 0.000461 -0.000011 -0.000005 -0.020987 7 8 9 10 11 12 1 C -0.044485 -0.049686 -0.052691 0.000010 -0.055794 0.001085 2 H -0.002378 0.002274 0.000010 0.000004 0.000221 -0.000016 3 C 0.003382 0.000562 -0.055794 0.000221 0.093598 -0.010567 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.010567 -0.000291 5 H -0.000042 0.001851 -0.006369 0.000396 -0.020986 -0.000563 6 C 0.387630 0.397068 -0.055768 0.000216 -0.018454 0.000187 7 H 0.471761 -0.024082 0.001084 -0.000016 0.000187 0.000000 8 H -0.024082 0.474338 -0.006386 0.000398 0.000461 -0.000011 9 C 0.001084 -0.006386 5.303585 0.407696 0.438295 -0.044483 10 H -0.000016 0.000398 0.407696 0.468782 -0.042393 -0.002382 11 C 0.000187 0.000461 0.438295 -0.042393 5.372942 0.387627 12 H 0.000000 -0.000011 -0.044483 -0.002382 0.387627 0.471824 13 H -0.000011 -0.000005 -0.049711 0.002275 0.397054 -0.024095 14 C -0.010543 -0.020987 0.438653 -0.042410 -0.112738 0.003384 15 H -0.000292 -0.000564 -0.044485 -0.002378 0.003382 -0.000062 16 H -0.000564 0.000959 -0.049686 0.002274 0.000562 -0.000042 13 14 15 16 1 C -0.006369 -0.055768 0.001084 -0.006386 2 H 0.000396 0.000216 -0.000016 0.000398 3 C -0.020986 -0.018454 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000957 0.000459 -0.000011 -0.000005 6 C 0.000459 0.093095 -0.010543 -0.020987 7 H -0.000011 -0.010543 -0.000292 -0.000564 8 H -0.000005 -0.020987 -0.000564 0.000959 9 C -0.049711 0.438653 -0.044485 -0.049686 10 H 0.002275 -0.042410 -0.002378 0.002274 11 C 0.397054 -0.112738 0.003382 0.000562 12 H -0.024095 0.003384 -0.000062 -0.000042 13 H 0.474429 0.000554 -0.000042 0.001851 14 C 0.000554 5.373047 0.387630 0.397068 15 H -0.000042 0.387630 0.471761 -0.024082 16 H 0.001851 0.397068 -0.024082 0.474338 Mulliken charges: 1 1 C -0.225034 2 H 0.207325 3 C -0.433395 4 H 0.218407 5 H 0.223808 6 C -0.433394 7 H 0.218430 8 H 0.223853 9 C -0.225034 10 H 0.207325 11 C -0.433395 12 H 0.218407 13 H 0.223808 14 C -0.433394 15 H 0.218430 16 H 0.223853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008820 6 C 0.008889 9 C -0.017709 11 C 0.008820 14 C 0.008889 APT charges: 1 1 C -0.212445 2 H 0.027398 3 C 0.084328 4 H 0.017923 5 H -0.009761 6 C 0.084178 7 H 0.018053 8 H -0.009673 9 C -0.212445 10 H 0.027398 11 C 0.084328 12 H 0.017922 13 H -0.009761 14 C 0.084178 15 H 0.018053 16 H -0.009673 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185048 3 C 0.092490 6 C 0.092557 9 C -0.185048 11 C 0.092490 14 C 0.092557 Electronic spatial extent (au): = 569.9524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3771 YY= -35.6388 ZZ= -36.8766 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4129 YY= 3.3254 ZZ= 2.0876 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0081 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0046 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6857 YYYY= -308.3003 ZZZZ= -86.4849 XXXY= 0.0000 XXXZ= -13.2338 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6490 ZZZY= 0.0000 XXYY= -111.5116 XXZZ= -73.4641 YYZZ= -68.8234 XXYZ= 0.0000 YYXZ= -4.0253 ZZXY= 0.0000 N-N= 2.317484755346D+02 E-N=-1.001837126399D+03 KE= 2.312260484743D+02 Exact polarizability: 64.159 0.000 70.954 -5.797 0.000 49.766 Approx polarizability: 63.862 0.000 69.205 -7.391 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8482 -0.8585 -0.0005 -0.0003 0.0005 4.8085 Low frequencies --- 6.9552 209.5595 395.9420 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0431694 2.5534065 0.4529263 Diagonal vibrational hyperpolarizability: -0.0001011 0.0751671 0.0000319 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 -- -817.8482 209.5593 395.9420 Red. masses -- 9.8837 2.2190 6.7695 Frc consts -- 3.8950 0.0574 0.6253 IR Inten -- 5.8394 1.5747 0.0000 Raman Activ -- 0.0006 0.0000 16.9381 Depolar (P) -- 0.2579 0.7167 0.3834 Depolar (U) -- 0.4100 0.8350 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 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 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 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 -- 419.1946 421.9039 496.9043 Red. masses -- 4.3755 1.9983 1.8039 Frc consts -- 0.4530 0.2096 0.2624 IR Inten -- 0.0014 6.3636 0.0000 Raman Activ -- 17.2235 0.0047 3.8868 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.01 0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.04 -0.06 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.19 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 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.01 -0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9250 574.6941 876.1963 Red. masses -- 1.5775 2.6360 1.6033 Frc consts -- 0.2590 0.5129 0.7252 IR Inten -- 1.2929 0.0000 171.6314 Raman Activ -- 0.0000 36.1974 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 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 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 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 -- 876.6159 905.3584 909.6130 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5707 0.5580 IR Inten -- 0.0000 30.1208 0.0001 Raman Activ -- 9.7576 0.0001 0.7359 Depolar (P) -- 0.7225 0.1721 0.7500 Depolar (U) -- 0.8389 0.2937 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.31 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 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 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 -0.25 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 -- 1019.0743 1087.1535 1097.1588 Red. masses -- 1.2973 1.9481 1.2741 Frc consts -- 0.7938 1.3566 0.9037 IR Inten -- 3.5077 0.0000 38.4062 Raman Activ -- 0.0000 36.3628 0.0001 Depolar (P) -- 0.1332 0.1278 0.7500 Depolar (U) -- 0.2350 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 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 -0.03 0.09 -0.01 0.24 0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 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 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3962 1135.2596 1137.1944 Red. masses -- 1.0525 1.7015 1.0261 Frc consts -- 0.7604 1.2920 0.7818 IR Inten -- 0.0011 4.3401 2.7737 Raman Activ -- 3.5529 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1574 Depolar (U) -- 0.8571 0.8571 0.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 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 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 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 -- 1164.9160 1221.8614 1247.3516 Red. masses -- 1.2568 1.1709 1.2330 Frc consts -- 1.0049 1.0299 1.1303 IR Inten -- 0.0001 0.0000 0.0007 Raman Activ -- 20.9733 12.5839 7.7185 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7986 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 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 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 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 -- 1267.1039 1367.9522 1391.4166 Red. masses -- 1.3422 1.4598 1.8717 Frc consts -- 1.2696 1.6095 2.1350 IR Inten -- 6.2113 2.9434 0.0000 Raman Activ -- 0.0004 0.0001 23.8495 Depolar (P) -- 0.7500 0.0387 0.2109 Depolar (U) -- 0.8571 0.0746 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 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 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 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 -- 1412.0172 1414.2852 1575.2983 Red. masses -- 1.3656 1.9615 1.4005 Frc consts -- 1.6042 2.3116 2.0477 IR Inten -- 0.0001 1.1719 4.9022 Raman Activ -- 26.1098 0.0023 0.0000 Depolar (P) -- 0.7500 0.7500 0.1322 Depolar (U) -- 0.8571 0.8571 0.2335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 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 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.05 -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 -- 1606.0053 1677.7297 1679.4542 Red. masses -- 1.2441 1.4319 1.2231 Frc consts -- 1.8905 2.3747 2.0326 IR Inten -- 0.0000 0.1992 11.4848 Raman Activ -- 18.2974 0.0011 0.0000 Depolar (P) -- 0.7500 0.6689 0.7500 Depolar (U) -- 0.8571 0.8016 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 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 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 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 -- 1680.7258 1731.9902 3299.1342 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0280 4.4471 6.8004 IR Inten -- 0.0000 0.0000 18.6988 Raman Activ -- 18.7719 3.3388 0.7818 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 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.12 0.36 0.19 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.29 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 -0.32 0.03 -0.02 -0.22 -0.09 -0.28 0.14 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.21 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.12 -0.36 0.19 13 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.29 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.09 0.28 0.14 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.21 34 35 36 A A A Frequencies -- 3299.6546 3303.9310 3306.0191 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8396 6.8073 IR Inten -- 0.2959 0.0374 42.1353 Raman Activ -- 47.8598 148.3641 0.1073 Depolar (P) -- 0.7500 0.2708 0.4194 Depolar (U) -- 0.8571 0.4262 0.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.01 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.09 0.28 0.15 0.11 -0.30 -0.16 0.11 -0.30 -0.16 5 1 0.05 0.01 -0.29 -0.04 -0.01 0.24 -0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.12 0.36 -0.19 0.10 0.28 -0.15 -0.11 -0.32 0.17 8 1 -0.06 0.02 0.35 -0.04 0.01 0.22 0.06 -0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 -0.01 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.09 -0.28 0.15 -0.11 -0.30 0.16 -0.11 -0.30 0.16 13 1 0.05 -0.01 -0.29 0.04 -0.01 -0.24 0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.12 -0.36 -0.19 -0.10 0.28 0.15 0.11 -0.32 -0.17 16 1 -0.06 -0.02 0.35 0.04 0.01 -0.22 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.7780 3319.3745 3372.4064 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6223 0.0009 6.2264 Raman Activ -- 0.0007 320.7404 0.0747 Depolar (P) -- 0.7481 0.1408 0.6009 Depolar (U) -- 0.8559 0.2468 0.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.37 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 0.28 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.35 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.28 0.14 16 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.35 40 41 42 A A A Frequencies -- 3378.0338 3378.4084 3382.9294 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0030 0.0381 43.2882 Raman Activ -- 124.6866 93.2890 0.0752 Depolar (P) -- 0.6439 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.13 0.10 -0.29 -0.14 -0.09 0.26 0.13 5 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.05 -0.03 0.35 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 -0.28 0.13 8 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.06 0.03 0.37 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.28 0.13 0.10 0.29 -0.14 -0.09 -0.26 0.13 13 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.05 0.03 0.35 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.28 0.13 16 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.20841 447.42539 730.30194 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) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58978 4.03361 2.47123 1 imaginary frequencies ignored. Zero-point vibrational energy 400700.7 (Joules/Mol) 95.76976 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.67 603.13 607.02 714.93 (Kelvin) 759.57 826.86 1260.65 1261.25 1302.61 1308.73 1466.22 1564.17 1578.56 1593.29 1633.38 1636.17 1676.05 1757.98 1794.66 1823.08 1968.18 2001.94 2031.58 2034.84 2266.50 2310.68 2413.88 2416.36 2418.19 2491.94 4746.71 4747.46 4753.61 4756.62 4772.10 4775.83 4852.13 4860.23 4860.77 4867.27 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= 0.124112 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495210 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 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 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 0.817240D-57 -57.087650 -131.449173 Total V=0 0.129415D+14 13.111986 30.191463 Vib (Bot) 0.217913D-69 -69.661717 -160.402031 Vib (Bot) 1 0.947948D+00 -0.023216 -0.053456 Vib (Bot) 2 0.451491D+00 -0.345351 -0.795200 Vib (Bot) 3 0.419131D+00 -0.377650 -0.869572 Vib (Bot) 4 0.415577D+00 -0.381348 -0.878087 Vib (Bot) 5 0.331662D+00 -0.479305 -1.103640 Vib (Bot) 6 0.303524D+00 -0.517807 -1.192295 Vib (Bot) 7 0.266561D+00 -0.574203 -1.322152 Vib (V=0) 0.345079D+01 0.537919 1.238604 Vib (V=0) 1 0.157173D+01 0.196378 0.452177 Vib (V=0) 2 0.117368D+01 0.069550 0.160144 Vib (V=0) 3 0.115243D+01 0.061616 0.141877 Vib (V=0) 4 0.115016D+01 0.060757 0.139899 Vib (V=0) 5 0.110000D+01 0.041393 0.095310 Vib (V=0) 6 0.108492D+01 0.035396 0.081503 Vib (V=0) 7 0.106662D+01 0.028009 0.064492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128313D+06 5.108269 11.762225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005381 0.000118213 -0.000043873 2 1 0.000006390 -0.000004088 -0.000003321 3 6 0.000089369 -0.000025955 0.000030339 4 1 -0.000019437 0.000011862 -0.000003609 5 1 0.000037266 0.000023951 -0.000008574 6 6 -0.000040193 -0.000083237 -0.000011432 7 1 -0.000029050 -0.000012923 0.000007146 8 1 -0.000011528 -0.000027816 0.000002881 9 6 0.000005418 0.000118068 0.000044020 10 1 -0.000006316 -0.000004023 0.000003290 11 6 -0.000089245 -0.000025935 -0.000030473 12 1 0.000019407 0.000011910 0.000003656 13 1 -0.000037347 0.000024030 0.000008580 14 6 0.000040074 -0.000083353 0.000011445 15 1 0.000029009 -0.000012910 -0.000007183 16 1 0.000011565 -0.000027792 -0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118213 RMS 0.000040201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111639 RMS 0.000025185 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 --- -0.07444 0.00546 0.01087 0.01453 0.01663 Eigenvalues --- 0.02071 0.02896 0.03080 0.04510 0.04662 Eigenvalues --- 0.04986 0.05229 0.06164 0.06299 0.06409 Eigenvalues --- 0.06666 0.06714 0.06837 0.07151 0.08320 Eigenvalues --- 0.08362 0.08700 0.10405 0.12717 0.13935 Eigenvalues --- 0.16257 0.17252 0.18075 0.36651 0.38831 Eigenvalues --- 0.38926 0.39058 0.39131 0.39254 0.39259 Eigenvalues --- 0.39639 0.39716 0.39819 0.39824 0.47155 Eigenvalues --- 0.51468 0.54390 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R3 1 0.55172 -0.55162 -0.14751 -0.14751 0.14745 R12 D35 D4 D41 D10 1 0.14745 0.11264 0.11264 0.11262 0.11262 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048818 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62542 0.00001 0.00000 -0.00009 -0.00009 2.62534 R3 2.62531 -0.00011 0.00000 0.00002 0.00002 2.62534 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R6 3.81791 -0.00009 0.00000 0.00015 0.00015 3.81806 R7 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 3.81881 0.00005 0.00000 -0.00074 -0.00074 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62542 0.00001 0.00000 -0.00009 -0.00009 2.62534 R12 2.62531 -0.00011 0.00000 0.00002 0.00002 2.62534 R13 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R15 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R16 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 A1 2.06265 0.00000 0.00000 0.00018 0.00018 2.06283 A2 2.06254 0.00003 0.00000 0.00029 0.00029 2.06283 A3 2.10359 -0.00003 0.00000 -0.00045 -0.00045 2.10314 A4 2.07698 -0.00002 0.00000 0.00009 0.00009 2.07708 A5 2.07482 0.00001 0.00000 -0.00008 -0.00008 2.07474 A6 1.77782 0.00001 0.00000 -0.00019 -0.00019 1.77762 A7 1.98626 0.00001 0.00000 0.00025 0.00025 1.98651 A8 1.75516 0.00000 0.00000 0.00013 0.00013 1.75528 A9 1.68356 -0.00002 0.00000 -0.00040 -0.00040 1.68316 A10 2.07715 -0.00003 0.00000 -0.00007 -0.00007 2.07707 A11 2.07518 0.00000 0.00000 -0.00044 -0.00044 2.07474 A12 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A13 1.98653 0.00001 0.00000 -0.00002 -0.00002 1.98651 A14 1.75480 0.00003 0.00000 0.00049 0.00049 1.75528 A15 1.68282 0.00000 0.00000 0.00034 0.00034 1.68316 A16 2.06265 0.00000 0.00000 0.00018 0.00018 2.06283 A17 2.06254 0.00003 0.00000 0.00029 0.00029 2.06283 A18 2.10359 -0.00003 0.00000 -0.00045 -0.00045 2.10314 A19 1.77782 0.00001 0.00000 -0.00019 -0.00019 1.77762 A20 1.75516 0.00000 0.00000 0.00013 0.00013 1.75528 A21 1.68356 -0.00002 0.00000 -0.00040 -0.00040 1.68316 A22 2.07698 -0.00002 0.00000 0.00009 0.00009 2.07708 A23 2.07482 0.00001 0.00000 -0.00008 -0.00008 2.07474 A24 1.98626 0.00001 0.00000 0.00025 0.00025 1.98651 A25 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A26 1.75480 0.00003 0.00000 0.00049 0.00049 1.75528 A27 1.68282 0.00000 0.00000 0.00034 0.00034 1.68316 A28 2.07715 -0.00003 0.00000 -0.00007 -0.00007 2.07707 A29 2.07518 0.00000 0.00000 -0.00044 -0.00044 2.07474 A30 1.98653 0.00001 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31524 -0.00001 0.00000 -0.00033 -0.00033 -0.31557 D2 -2.87014 -0.00002 0.00000 -0.00089 -0.00089 -2.87104 D3 1.59251 -0.00001 0.00000 -0.00026 -0.00026 1.59224 D4 -3.10224 -0.00002 0.00000 -0.00045 -0.00045 -3.10268 D5 0.62604 -0.00003 0.00000 -0.00101 -0.00101 0.62503 D6 -1.19450 -0.00001 0.00000 -0.00038 -0.00038 -1.19488 D7 0.31486 0.00001 0.00000 0.00071 0.00071 0.31556 D8 2.87131 -0.00002 0.00000 -0.00027 -0.00027 2.87103 D9 -1.59230 -0.00002 0.00000 0.00005 0.00005 -1.59224 D10 3.10188 0.00001 0.00000 0.00080 0.00080 3.10268 D11 -0.62485 -0.00001 0.00000 -0.00018 -0.00018 -0.62503 D12 1.19472 -0.00002 0.00000 0.00015 0.00015 1.19487 D13 0.95862 0.00003 0.00000 0.00088 0.00088 0.95950 D14 3.10358 0.00001 0.00000 0.00096 0.00096 3.10454 D15 -1.15953 0.00002 0.00000 0.00114 0.00114 -1.15839 D16 3.10358 0.00001 0.00000 0.00096 0.00096 3.10454 D17 -1.03465 -0.00001 0.00000 0.00104 0.00104 -1.03361 D18 0.98542 0.00000 0.00000 0.00122 0.00122 0.98664 D19 -1.15953 0.00002 0.00000 0.00114 0.00114 -1.15839 D20 0.98542 0.00000 0.00000 0.00122 0.00122 0.98664 D21 3.00550 0.00001 0.00000 0.00140 0.00140 3.00690 D22 -0.95934 -0.00003 0.00000 -0.00015 -0.00015 -0.95950 D23 -3.10423 -0.00001 0.00000 -0.00031 -0.00031 -3.10453 D24 1.15887 -0.00003 0.00000 -0.00048 -0.00048 1.15839 D25 -3.10423 -0.00001 0.00000 -0.00031 -0.00031 -3.10453 D26 1.03407 0.00001 0.00000 -0.00046 -0.00046 1.03362 D27 -0.98601 -0.00001 0.00000 -0.00063 -0.00063 -0.98664 D28 1.15887 -0.00003 0.00000 -0.00048 -0.00048 1.15839 D29 -0.98601 -0.00001 0.00000 -0.00063 -0.00063 -0.98664 D30 -3.00610 -0.00002 0.00000 -0.00080 -0.00080 -3.00690 D31 1.59250 -0.00001 0.00000 -0.00026 -0.00026 1.59224 D32 -0.31524 -0.00001 0.00000 -0.00033 -0.00033 -0.31557 D33 -2.87014 -0.00002 0.00000 -0.00089 -0.00089 -2.87104 D34 -1.19450 -0.00001 0.00000 -0.00038 -0.00038 -1.19488 D35 -3.10224 -0.00002 0.00000 -0.00045 -0.00045 -3.10268 D36 0.62604 -0.00003 0.00000 -0.00101 -0.00101 0.62503 D37 -1.59230 -0.00002 0.00000 0.00005 0.00005 -1.59224 D38 0.31486 0.00001 0.00000 0.00071 0.00071 0.31556 D39 2.87131 -0.00002 0.00000 -0.00028 -0.00028 2.87103 D40 1.19472 -0.00002 0.00000 0.00015 0.00015 1.19487 D41 3.10188 0.00001 0.00000 0.00080 0.00080 3.10268 D42 -0.62485 -0.00001 0.00000 -0.00018 -0.00018 -0.62503 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001801 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.697675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C6H10|JRH111|25-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ja keHooton_NEXTSTEP_secondTScalc_ModRedundant_HF321G||0,1|C,-1.406198871 3,0.0005387035,-0.3077840148|H,-1.7763801006,0.0009063132,-1.317952385 8|C,-0.9828294649,-1.2060615643,0.2354191188|H,-1.2969033419,-2.125291 536,-0.2273473506|H,-0.8522335645,-1.278701088,1.2992367794|C,-0.98206 66088,1.2066130066,0.2358417206|H,-1.2951814034,2.1262954731,-0.226657 8593|H,-0.8502551028,1.2788184273,1.2995077583|C,1.4061764956,-0.00052 90174,0.3078265024|H,1.7763562867,-0.0004613583,1.3179955041|C,0.98189 62545,-1.2067986839,-0.2354003036|H,1.2952761563,-2.1262746562,0.22734 81048|H,0.8512469324,-1.2793191933,-1.2992195531|C,0.9829552844,1.2058 760983,-0.2357750792|H,1.2967645672,2.1253123511,0.2267432953|H,0.8511 97961,1.2782022643,-1.2994396073||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6193223|RMSD=2.880e-010|RMSF=4.020e-005|ZeroPoint=0.1526188|The rmal=0.1579787|Dipole=-0.0000003,0.0003293,0.|DipoleDeriv=-0.6955597,0 .0000361,-0.0298085,0.0000368,0.0239368,-0.0000209,0.3317629,-0.000266 5,0.0342866,0.1499352,-0.0000049,-0.0296111,0.0000257,0.0314245,0.0000 545,-0.1468638,0.0000944,-0.0991662,0.1439835,0.1254977,0.0561456,0.11 39473,0.0132317,0.0903096,-0.0920103,-0.1005357,0.0957703,0.0891658,-0 .1249684,0.0002549,-0.0647878,-0.0653938,-0.0324214,-0.0266128,-0.0354 123,0.0299958,0.0396075,-0.0091609,-0.0266883,-0.0256863,0.0244565,-0. 0205089,0.0261033,0.0377426,-0.093346,0.1434931,-0.1249473,0.0564131,- 0.1140726,0.013438,-0.0902388,-0.0916923,0.1005969,0.0956015,0.089644, 0.1246405,0.000253,0.0646125,-0.065532,0.0323398,-0.0266495,0.035345,0 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 16:12:14 2013.