Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6256. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \deriviate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=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=1,75=-5/1,2,3; 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=1,18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; ---------------- chairTS_opt_3-21 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38448 -0.06165 -0.49696 H 1.86814 -0.99924 -0.70849 C 0.55386 0.47446 -1.46173 H 0.58028 0.09417 -2.46608 H 0.21697 1.48906 -1.37041 C 1.36605 0.38042 0.81151 H 2.01139 -0.07199 1.54152 H 1.07373 1.38969 1.02846 C -1.38448 0.06165 0.49696 H -1.86814 0.99924 0.70849 C -0.55386 -0.47446 1.46173 H -0.58028 -0.09417 2.46608 H -0.21697 -1.48906 1.37041 C -1.36605 -0.38042 -0.81151 H -2.01139 0.07199 -1.54152 H -1.07373 -1.38969 -1.02846 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 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) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.073 estimate D2E/DX2 ! ! R6 R(3,14) 2.1999 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,11) 2.1999 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.073 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.111 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1066 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9636 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0524 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7597 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6441 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9628 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.2202 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9156 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0619 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7524 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6287 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9869 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.1933 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.8996 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.111 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1066 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9636 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6441 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.2202 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9156 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0524 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7597 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9628 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6287 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.1933 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.8996 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0619 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.7524 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9869 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.459 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6431 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1647 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.8045 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0114 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1808 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 14.4109 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 167.6647 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1735 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.7571 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -27.9892 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1726 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0073 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.8382 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.0621 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8411 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.328 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.7717 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0763 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.7546 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.8542 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -55.0073 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8411 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.0763 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8382 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.328 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.7546 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.0621 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.7717 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.8542 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1647 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.459 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.6431 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1808 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.8045 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0114 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.1735 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -14.4109 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -167.6647 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1726 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.7571 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 27.9892 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 1.384476 -0.061654 -0.496964 2 1 0 1.868135 -0.999238 -0.708490 3 6 0 0.553860 0.474458 -1.461725 4 1 0 0.580280 0.094170 -2.466077 5 1 0 0.216967 1.489058 -1.370414 6 6 0 1.366046 0.380422 0.811510 7 1 0 2.011390 -0.071988 1.541525 8 1 0 1.073730 1.389692 1.028457 9 6 0 -1.384476 0.061654 0.496964 10 1 0 -1.868135 0.999238 0.708490 11 6 0 -0.553860 -0.474458 1.461725 12 1 0 -0.580280 -0.094170 2.466077 13 1 0 -0.216967 -1.489058 1.370414 14 6 0 -1.366046 -0.380422 -0.811510 15 1 0 -2.011390 0.071988 -1.541525 16 1 0 -1.073730 -1.389692 -1.028457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381341 2.113401 0.000000 4 H 2.132702 2.437873 1.074263 0.000000 5 H 2.128544 3.058777 1.072962 1.810577 0.000000 6 C 1.381259 2.113280 2.415799 3.382594 2.703747 7 H 2.132737 2.437802 3.382678 4.258704 3.759814 8 H 2.128352 3.058603 2.703503 3.759474 2.549215 9 C 2.944520 3.627409 2.786399 3.555410 2.844153 10 H 3.627409 4.467825 3.294129 4.109959 2.984865 11 C 2.786399 3.294129 3.267116 4.127619 3.531371 12 H 3.555410 4.109959 4.127619 5.070356 4.226213 13 H 2.844153 2.984865 3.531371 4.226213 4.070579 14 C 2.786741 3.294461 2.199918 2.598271 2.512620 15 H 3.555401 4.110011 2.597856 2.751734 2.646307 16 H 2.844107 2.984863 2.512335 2.646572 3.173333 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.072913 1.810789 0.000000 9 C 2.786741 3.555401 2.844107 0.000000 10 H 3.294461 4.110011 2.984863 1.075980 0.000000 11 C 2.199918 2.597856 2.512335 1.381341 2.113401 12 H 2.598271 2.751734 2.646572 2.132702 2.437873 13 H 2.512620 2.646307 3.173333 2.128544 3.058777 14 C 3.267629 4.127829 3.531471 1.381259 2.113280 15 H 4.127829 5.070373 4.226005 2.132737 2.437802 16 H 3.531471 4.226005 4.070315 2.128352 3.058603 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.072962 1.810577 0.000000 14 C 2.415799 3.382594 2.703747 0.000000 15 H 3.382678 4.258704 3.759814 1.074275 0.000000 16 H 2.703503 3.759474 2.549215 1.072913 1.810789 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384476 -0.061654 -0.496964 2 1 0 1.868135 -0.999238 -0.708490 3 6 0 0.553860 0.474458 -1.461725 4 1 0 0.580280 0.094170 -2.466077 5 1 0 0.216967 1.489058 -1.370414 6 6 0 1.366046 0.380422 0.811510 7 1 0 2.011390 -0.071988 1.541525 8 1 0 1.073730 1.389692 1.028457 9 6 0 -1.384476 0.061654 0.496964 10 1 0 -1.868135 0.999238 0.708490 11 6 0 -0.553860 -0.474458 1.461725 12 1 0 -0.580280 -0.094170 2.466077 13 1 0 -0.216967 -1.489058 1.370414 14 6 0 -1.366046 -0.380422 -0.811510 15 1 0 -2.011390 0.071988 -1.541525 16 1 0 -1.073730 -1.389692 -1.028457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621711 3.6638711 2.3302077 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7241712891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615188543 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08958 -1.03947 -0.94004 -0.87943 Alpha occ. eigenvalues -- -0.75812 -0.74723 -0.65314 -0.63692 -0.60330 Alpha occ. eigenvalues -- -0.57882 -0.52959 -0.51245 -0.50421 -0.49617 Alpha occ. eigenvalues -- -0.47974 -0.30272 -0.30061 Alpha virt. eigenvalues -- 0.15810 0.16889 0.28185 0.28808 0.31321 Alpha virt. eigenvalues -- 0.31973 0.32719 0.32978 0.37701 0.38172 Alpha virt. eigenvalues -- 0.38740 0.38755 0.41739 0.53953 0.54000 Alpha virt. eigenvalues -- 0.58241 0.58631 0.87530 0.88085 0.88565 Alpha virt. eigenvalues -- 0.93208 0.98209 0.99656 1.06224 1.07156 Alpha virt. eigenvalues -- 1.07227 1.08353 1.11651 1.13245 1.18317 Alpha virt. eigenvalues -- 1.24305 1.30015 1.30327 1.31631 1.33882 Alpha virt. eigenvalues -- 1.34736 1.38114 1.40391 1.41087 1.43304 Alpha virt. eigenvalues -- 1.46196 1.51079 1.60776 1.64762 1.65607 Alpha virt. eigenvalues -- 1.75778 1.86360 1.97258 2.23398 2.26172 Alpha virt. eigenvalues -- 2.66243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272832 0.405866 0.441345 -0.046071 -0.051682 0.441282 2 H 0.405866 0.464173 -0.040870 -0.002139 0.002195 -0.040891 3 C 0.441345 -0.040870 5.304080 0.389701 0.397102 -0.106056 4 H -0.046071 -0.002139 0.389701 0.470983 -0.023665 0.003064 5 H -0.051682 0.002195 0.397102 -0.023665 0.469824 0.000582 6 C 0.441282 -0.040891 -0.106056 0.003064 0.000582 5.304087 7 H -0.046068 -0.002136 0.003062 -0.000058 -0.000016 0.389711 8 H -0.051705 0.002196 0.000584 -0.000016 0.001815 0.397119 9 C -0.038449 0.000026 -0.036319 0.000512 -0.003752 -0.036286 10 H 0.000026 0.000003 0.000131 -0.000007 0.000266 0.000131 11 C -0.036319 0.000131 -0.016843 0.000123 0.000323 0.096384 12 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006558 13 H -0.003752 0.000266 0.000323 -0.000005 0.000002 -0.011863 14 C -0.036286 0.000131 0.096384 -0.006558 -0.011863 -0.016821 15 H 0.000511 -0.000007 -0.006562 -0.000046 -0.000246 0.000123 16 H -0.003751 0.000266 -0.011866 -0.000246 0.000524 0.000322 7 8 9 10 11 12 1 C -0.046068 -0.051705 -0.038449 0.000026 -0.036319 0.000512 2 H -0.002136 0.002196 0.000026 0.000003 0.000131 -0.000007 3 C 0.003062 0.000584 -0.036319 0.000131 -0.016843 0.000123 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000123 0.000000 5 H -0.000016 0.001815 -0.003752 0.000266 0.000323 -0.000005 6 C 0.389711 0.397119 -0.036286 0.000131 0.096384 -0.006558 7 H 0.470898 -0.023631 0.000511 -0.000007 -0.006562 -0.000046 8 H -0.023631 0.469743 -0.003751 0.000266 -0.011866 -0.000246 9 C 0.000511 -0.003751 5.272832 0.405866 0.441345 -0.046071 10 H -0.000007 0.000266 0.405866 0.464173 -0.040870 -0.002139 11 C -0.006562 -0.011866 0.441345 -0.040870 5.304080 0.389701 12 H -0.000046 -0.000246 -0.046071 -0.002139 0.389701 0.470983 13 H -0.000246 0.000524 -0.051682 0.002195 0.397102 -0.023665 14 C 0.000123 0.000322 0.441282 -0.040891 -0.106056 0.003064 15 H 0.000000 -0.000005 -0.046068 -0.002136 0.003062 -0.000058 16 H -0.000005 0.000002 -0.051705 0.002196 0.000584 -0.000016 13 14 15 16 1 C -0.003752 -0.036286 0.000511 -0.003751 2 H 0.000266 0.000131 -0.000007 0.000266 3 C 0.000323 0.096384 -0.006562 -0.011866 4 H -0.000005 -0.006558 -0.000046 -0.000246 5 H 0.000002 -0.011863 -0.000246 0.000524 6 C -0.011863 -0.016821 0.000123 0.000322 7 H -0.000246 0.000123 0.000000 -0.000005 8 H 0.000524 0.000322 -0.000005 0.000002 9 C -0.051682 0.441282 -0.046068 -0.051705 10 H 0.002195 -0.040891 -0.002136 0.002196 11 C 0.397102 -0.106056 0.003062 0.000584 12 H -0.023665 0.003064 -0.000058 -0.000016 13 H 0.469824 0.000582 -0.000016 0.001815 14 C 0.000582 5.304087 0.389711 0.397119 15 H -0.000016 0.389711 0.470898 -0.023631 16 H 0.001815 0.397119 -0.023631 0.469743 Mulliken charges: 1 1 C -0.248291 2 H 0.210798 3 C -0.414320 4 H 0.214428 5 H 0.218595 6 C -0.414330 7 H 0.214471 8 H 0.218649 9 C -0.248291 10 H 0.210798 11 C -0.414320 12 H 0.214428 13 H 0.218595 14 C -0.414330 15 H 0.214471 16 H 0.218649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037493 3 C 0.018703 6 C 0.018790 9 C -0.037493 11 C 0.018703 14 C 0.018790 Electronic spatial extent (au): = 594.6371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3658 YY= -37.4360 ZZ= -36.3999 XY= -2.8517 XZ= 2.2913 YZ= 0.9417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6319 YY= 1.2979 ZZ= 2.3340 XY= -2.8517 XZ= 2.2913 YZ= 0.9417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.4031 YYYY= -97.6102 ZZZZ= -313.8164 XXXY= -40.3933 XXXZ= 22.6612 YYYX= -24.8228 YYYZ= 13.7005 ZZZX= 11.1509 ZZZY= 15.5645 XXYY= -82.4299 XXZZ= -118.2147 YYZZ= -72.6692 XXYZ= 8.1145 YYXZ= 3.7549 ZZXY= -11.6531 N-N= 2.277241712891D+02 E-N=-9.937211357235D+02 KE= 2.311158391556D+02 Symmetry AG KE= 1.142071780345D+02 Symmetry AU KE= 1.169086611211D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019600 -0.000006199 -0.000056905 2 1 -0.000006029 -0.000006551 -0.000009220 3 6 -0.009809995 -0.004265680 0.003300410 4 1 -0.000025302 -0.000084413 0.000030221 5 1 -0.000001506 -0.000034391 0.000033826 6 6 -0.009895787 -0.004316073 0.003404712 7 1 -0.000018759 -0.000037077 -0.000035032 8 1 0.000006304 0.000001561 0.000007623 9 6 -0.000019600 0.000006199 0.000056905 10 1 0.000006029 0.000006551 0.000009220 11 6 0.009809995 0.004265680 -0.003300410 12 1 0.000025302 0.000084413 -0.000030221 13 1 0.000001506 0.000034391 -0.000033826 14 6 0.009895787 0.004316073 -0.003404712 15 1 0.000018759 0.000037077 0.000035032 16 1 -0.000006304 -0.000001561 -0.000007623 ------------------------------------------------------------------- Cartesian Forces: Max 0.009895787 RMS 0.003249934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011296414 RMS 0.001703110 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383892 -0.061845 -0.496797 2 1 0 1.867574 -0.999403 -0.708381 3 6 0 0.552800 0.473974 -1.461325 4 1 0 0.578959 0.093553 -2.465634 5 1 0 0.215858 1.488557 -1.370017 6 6 0 1.365942 0.380479 0.811590 7 1 0 2.011555 -0.071763 1.541472 8 1 0 1.073578 1.389737 1.028535 9 6 0 -1.383913 0.061847 0.496738 10 1 0 -1.867628 0.999409 0.708231 11 6 0 -0.553730 -0.474519 1.461718 12 1 0 -0.580447 -0.094395 2.466124 13 1 0 -0.216802 -1.489104 1.370374 14 6 0 -1.364960 -0.379940 -0.811836 15 1 0 -2.010071 0.072605 -1.541974 16 1 0 -1.072607 -1.389193 -1.028816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381351 2.113385 0.000000 4 H 2.132695 2.437832 1.074263 0.000000 5 H 2.128512 3.058738 1.072962 1.810595 0.000000 6 C 1.381249 2.113297 2.415800 3.382583 2.703690 7 H 2.132744 2.437844 3.382689 4.258704 3.759773 8 H 2.128385 3.058643 2.703560 3.759515 2.549215 9 C 2.943324 3.626394 2.784729 3.553804 2.842454 10 H 3.626394 4.466965 3.292648 4.108501 2.983169 11 C 2.785760 3.293562 3.266226 4.126716 3.530532 12 H 3.555079 4.109663 4.127002 5.069693 4.225614 13 H 2.843522 2.984234 3.530507 4.225281 4.069817 14 C 2.785071 3.292980 2.197455 2.595778 2.510345 15 H 3.553794 4.108553 2.595363 2.748938 2.643719 16 H 2.842409 2.983167 2.510060 2.643984 3.171436 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.072913 1.810770 0.000000 9 C 2.786102 3.555070 2.843477 0.000000 10 H 3.293894 4.109716 2.984232 1.075980 0.000000 11 C 2.199735 2.597934 2.512216 1.381332 2.113418 12 H 2.598349 2.752085 2.646716 2.132709 2.437915 13 H 2.512501 2.646452 3.173273 2.128577 3.058817 14 C 3.266738 4.127213 3.530607 1.381268 2.113264 15 H 4.126926 5.069709 4.225073 2.132730 2.437761 16 H 3.530632 4.225407 4.069552 2.128320 3.058564 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.072962 1.810558 0.000000 14 C 2.415799 3.382605 2.703803 0.000000 15 H 3.382667 4.258704 3.759856 1.074275 0.000000 16 H 2.703446 3.759432 2.549215 1.072913 1.810807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.439744 0.000800 -0.304835 2 1 0 1.803547 0.001001 -1.317446 3 6 0 1.068246 1.208442 0.253482 4 1 0 1.356050 2.130061 -0.217504 5 1 0 0.892927 1.275215 1.309916 6 6 0 1.070992 -1.207356 0.253943 7 1 0 1.359919 -2.128641 -0.217035 8 1 0 0.895454 -1.273999 1.310299 9 6 0 -1.439744 -0.000717 0.304835 10 1 0 -1.803547 -0.000821 1.317446 11 6 0 -1.069330 -1.208501 -0.253850 12 1 0 -1.357735 -2.130035 0.216933 13 1 0 -0.894012 -1.275235 -1.310287 14 6 0 -1.069908 1.207299 -0.253574 15 1 0 -1.358234 2.128669 0.217606 16 1 0 -0.894369 1.273980 -1.309928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622366 3.6673000 2.3315773 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 227.7635630609 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718005 -0.670821 0.063309 0.174529 Ang= -88.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615244831 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000235604 0.000010828 0.000161689 2 1 -0.000005627 -0.000008901 -0.000000883 3 6 -0.010038505 -0.004230789 0.003247236 4 1 0.000011329 -0.000057817 0.000017023 5 1 0.000069398 -0.000001902 -0.000002960 6 6 -0.009750726 -0.004318130 0.003203760 7 1 -0.000031892 -0.000051995 -0.000030947 8 1 -0.000007835 -0.000006759 0.000008019 9 6 -0.000048998 -0.000032444 0.000360917 10 1 0.000011034 0.000008259 0.000016080 11 6 0.009570661 0.004278647 -0.003363408 12 1 0.000038432 0.000099346 -0.000034269 13 1 0.000012933 0.000043028 -0.000041860 14 6 0.010038234 0.004291208 -0.003592938 15 1 -0.000018713 0.000010567 0.000046067 16 1 -0.000085329 -0.000033146 0.000006475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010038505 RMS 0.003249250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218526 RMS 0.001685514 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383913 -0.061847 -0.496738 2 1 0 1.867628 -0.999409 -0.708231 3 6 0 0.553730 0.474519 -1.461718 4 1 0 0.580447 0.094395 -2.466124 5 1 0 0.216802 1.489104 -1.370374 6 6 0 1.364960 0.379940 0.811836 7 1 0 2.010071 -0.072605 1.541974 8 1 0 1.072607 1.389193 1.028816 9 6 0 -1.383892 0.061845 0.496797 10 1 0 -1.867574 0.999403 0.708381 11 6 0 -0.552800 -0.473974 1.461325 12 1 0 -0.578959 -0.093553 2.465634 13 1 0 -0.215858 -1.488557 1.370017 14 6 0 -1.365942 -0.380479 -0.811590 15 1 0 -2.011555 0.071763 -1.541472 16 1 0 -1.073578 -1.389737 -1.028535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075980 0.000000 3 C 1.381332 2.113418 0.000000 4 H 2.132709 2.437915 1.074263 0.000000 5 H 2.128577 3.058817 1.072962 1.810558 0.000000 6 C 1.381268 2.113264 2.415799 3.382605 2.703803 7 H 2.132730 2.437761 3.382667 4.258704 3.759856 8 H 2.128320 3.058564 2.703446 3.759432 2.549215 9 C 2.943324 3.626394 2.785760 3.555079 2.843522 10 H 3.626394 4.466965 3.293562 4.109663 2.984234 11 C 2.784729 3.292648 3.266226 4.127002 3.530507 12 H 3.553804 4.108501 4.126716 5.069693 4.225281 13 H 2.842454 2.983169 3.530532 4.225614 4.069817 14 C 2.786102 3.293894 2.199735 2.598349 2.512501 15 H 3.555070 4.109716 2.597934 2.752085 2.646452 16 H 2.843477 2.984232 2.512216 2.646716 3.173273 6 7 8 9 10 6 C 0.000000 7 H 1.074275 0.000000 8 H 1.072913 1.810807 0.000000 9 C 2.785071 3.553794 2.842409 0.000000 10 H 3.292980 4.108553 2.983167 1.075980 0.000000 11 C 2.197455 2.595363 2.510060 1.381351 2.113385 12 H 2.595778 2.748938 2.643984 2.132695 2.437832 13 H 2.510345 2.643719 3.171436 2.128512 3.058738 14 C 3.266738 4.126926 3.530632 1.381249 2.113297 15 H 4.127213 5.069709 4.225407 2.132744 2.437844 16 H 3.530607 4.225073 4.069552 2.128385 3.058643 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.072962 1.810595 0.000000 14 C 2.415800 3.382583 2.703690 0.000000 15 H 3.382689 4.258704 3.759773 1.074275 0.000000 16 H 2.703560 3.759515 2.549215 1.072913 1.810770 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 1.439744 0.000717 -0.304835 2 1 0 1.803547 0.000821 -1.317446 3 6 0 1.069330 1.208501 0.253850 4 1 0 1.357735 2.130035 -0.216933 5 1 0 0.894012 1.275235 1.310287 6 6 0 1.069908 -1.207299 0.253574 7 1 0 1.358234 -2.128669 -0.217606 8 1 0 0.894369 -1.273980 1.309928 9 6 0 -1.439744 -0.000800 0.304835 10 1 0 -1.803547 -0.001001 1.317446 11 6 0 -1.068246 -1.208442 -0.253482 12 1 0 -1.356050 -2.130061 0.217504 13 1 0 -0.892927 -1.275215 -1.309916 14 6 0 -1.070992 1.207356 -0.253943 15 1 0 -1.359919 2.128641 0.217035 16 1 0 -0.895454 1.273999 -1.310299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622366 3.6673000 2.3315773 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 227.7635630609 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615244831 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 0.000049000 0.000032440 -0.000360915 2 1 -0.000011036 -0.000008255 -0.000016078 3 6 -0.009570658 -0.004278650 0.003363412 4 1 -0.000038433 -0.000099346 0.000034267 5 1 -0.000012931 -0.000043027 0.000041858 6 6 -0.010038230 -0.004291207 0.003592927 7 1 0.000018716 -0.000010566 -0.000046065 8 1 0.000085326 0.000033145 -0.000006472 9 6 -0.000235606 -0.000010825 -0.000161686 10 1 0.000005629 0.000008897 0.000000883 11 6 0.010038496 0.004230790 -0.003247242 12 1 -0.000011330 0.000057816 -0.000017019 13 1 -0.000069394 0.000001902 0.000002961 14 6 0.009750728 0.004318132 -0.003203755 15 1 0.000031891 0.000051996 0.000030945 16 1 0.000007832 0.000006758 -0.000008020 ------------------------------------------------------------------- Cartesian Forces: Max 0.010038496 RMS 0.003249250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011218521 RMS 0.001685513 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 --- -0.04999 0.00791 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04669 0.06016 0.06106 Eigenvalues --- 0.06214 0.06342 0.06741 0.07179 0.07293 Eigenvalues --- 0.07921 0.07991 0.07995 0.08309 0.08370 Eigenvalues --- 0.08963 0.09377 0.11171 0.13942 0.15173 Eigenvalues --- 0.15475 0.16910 0.22054 0.36484 0.36484 Eigenvalues --- 0.36695 0.36695 0.36697 0.36697 0.36858 Eigenvalues --- 0.36859 0.36864 0.36865 0.44552 0.48157 Eigenvalues --- 0.48863 0.48886 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62214 -0.60965 0.11282 0.11280 -0.11106 A12 R2 R12 R11 R3 1 -0.11104 0.09016 0.09015 -0.08974 -0.08973 RFO step: Lambda0=3.987184900D-07 Lambda=-6.92940362D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03291288 RMS(Int)= 0.00120362 Iteration 2 RMS(Cart)= 0.00159981 RMS(Int)= 0.00018745 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00000 0.00000 0.00014 0.00014 2.03345 R2 2.61036 -0.00004 0.00000 0.00197 0.00197 2.61233 R3 2.61020 0.00005 0.00000 0.00337 0.00337 2.61357 R4 2.03006 0.00000 0.00000 0.00057 0.00057 2.03063 R5 2.02760 -0.00003 0.00000 0.00009 0.00009 2.02769 R6 4.15724 -0.01130 0.00000 -0.21008 -0.21008 3.94716 R7 2.03008 -0.00002 0.00000 0.00055 0.00055 2.03063 R8 2.02751 0.00000 0.00000 0.00019 0.00019 2.02770 R9 4.15724 -0.01130 0.00000 -0.20442 -0.20442 3.95282 R10 2.03331 0.00000 0.00000 0.00014 0.00014 2.03345 R11 2.61036 -0.00004 0.00000 0.00325 0.00325 2.61360 R12 2.61020 0.00005 0.00000 0.00209 0.00209 2.61229 R13 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 R14 2.02760 -0.00003 0.00000 0.00014 0.00014 2.02774 R15 2.03008 -0.00002 0.00000 0.00053 0.00053 2.03062 R16 2.02751 0.00000 0.00000 0.00014 0.00014 2.02765 A1 2.06143 0.00000 0.00000 0.00269 0.00262 2.06405 A2 2.06135 0.00001 0.00000 0.00293 0.00286 2.06421 A3 2.12867 -0.00001 0.00000 -0.01483 -0.01540 2.11326 A4 2.09531 -0.00001 0.00000 -0.00767 -0.00791 2.08740 A5 2.09020 0.00000 0.00000 -0.00562 -0.00618 2.08402 A6 1.73912 -0.00001 0.00000 0.01948 0.01971 1.75882 A7 2.00648 0.00003 0.00000 -0.00597 -0.00624 2.00024 A8 1.73172 -0.00003 0.00000 0.00741 0.00735 1.73907 A9 1.63914 -0.00001 0.00000 0.01577 0.01578 1.65492 A10 2.09547 -0.00002 0.00000 -0.00750 -0.00775 2.08772 A11 2.09007 0.00001 0.00000 -0.00611 -0.00668 2.08339 A12 1.73885 0.00001 0.00000 0.01871 0.01892 1.75777 A13 2.00690 0.00001 0.00000 -0.00642 -0.00673 2.00017 A14 1.73125 -0.00002 0.00000 0.00853 0.00848 1.73973 A15 1.63886 0.00001 0.00000 0.01726 0.01728 1.65613 A16 2.06143 0.00000 0.00000 0.00285 0.00278 2.06421 A17 2.06135 0.00001 0.00000 0.00277 0.00270 2.06405 A18 2.12867 -0.00001 0.00000 -0.01483 -0.01540 2.11326 A19 1.73912 -0.00001 0.00000 0.01854 0.01875 1.75787 A20 1.73172 -0.00003 0.00000 0.00833 0.00828 1.74000 A21 1.63914 -0.00001 0.00000 0.01711 0.01714 1.65627 A22 2.09531 -0.00001 0.00000 -0.00741 -0.00765 2.08766 A23 2.09020 0.00000 0.00000 -0.00622 -0.00679 2.08342 A24 2.00648 0.00003 0.00000 -0.00622 -0.00653 1.99995 A25 1.73885 0.00001 0.00000 0.01965 0.01987 1.75872 A26 1.73125 -0.00002 0.00000 0.00761 0.00755 1.73880 A27 1.63886 0.00001 0.00000 0.01591 0.01592 1.65478 A28 2.09547 -0.00002 0.00000 -0.00776 -0.00801 2.08747 A29 2.09007 0.00001 0.00000 -0.00551 -0.00608 2.08399 A30 2.00690 0.00001 0.00000 -0.00617 -0.00645 2.00045 D1 -0.25236 0.00004 0.00000 -0.02617 -0.02610 -0.27845 D2 -2.92592 -0.00002 0.00000 0.02188 0.02183 -2.90410 D3 1.60858 -0.00001 0.00000 -0.00716 -0.00717 1.60141 D4 -3.12073 0.00005 0.00000 0.01207 0.01205 -3.10868 D5 0.48889 -0.00001 0.00000 0.06012 0.05998 0.54887 D6 -1.25979 0.00000 0.00000 0.03108 0.03097 -1.22882 D7 0.25152 0.00000 0.00000 0.02611 0.02603 0.27755 D8 2.92630 0.00000 0.00000 -0.02400 -0.02393 2.90237 D9 -1.60873 0.00002 0.00000 0.00619 0.00620 -1.60253 D10 3.11990 -0.00002 0.00000 -0.01216 -0.01216 3.10774 D11 -0.48850 -0.00001 0.00000 -0.06227 -0.06212 -0.55062 D12 1.25965 0.00001 0.00000 -0.03208 -0.03199 1.22766 D13 0.96006 0.00001 0.00000 0.00425 0.00413 0.96419 D14 3.10386 -0.00001 0.00000 0.00430 0.00427 3.10813 D15 -1.15300 0.00000 0.00000 0.00256 0.00242 -1.15058 D16 3.10391 -0.00001 0.00000 0.00430 0.00427 3.10819 D17 -1.03547 -0.00003 0.00000 0.00435 0.00441 -1.03106 D18 0.99085 -0.00002 0.00000 0.00261 0.00257 0.99342 D19 -1.15325 0.00002 0.00000 0.00272 0.00258 -1.15066 D20 0.99055 -0.00001 0.00000 0.00277 0.00272 0.99328 D21 3.01688 0.00001 0.00000 0.00103 0.00088 3.01775 D22 -0.96006 -0.00001 0.00000 -0.00244 -0.00231 -0.96237 D23 -3.10391 0.00001 0.00000 -0.00278 -0.00273 -3.10664 D24 1.15325 -0.00002 0.00000 -0.00136 -0.00123 1.15202 D25 -3.10386 0.00001 0.00000 -0.00277 -0.00273 -3.10659 D26 1.03547 0.00003 0.00000 -0.00310 -0.00314 1.03233 D27 -0.99055 0.00001 0.00000 -0.00168 -0.00164 -0.99219 D28 1.15300 0.00000 0.00000 -0.00120 -0.00107 1.15193 D29 -0.99085 0.00002 0.00000 -0.00153 -0.00148 -0.99234 D30 -3.01688 -0.00001 0.00000 -0.00011 0.00002 -3.01686 D31 -1.60858 0.00001 0.00000 0.00609 0.00610 -1.60248 D32 0.25236 -0.00004 0.00000 0.02569 0.02561 0.27797 D33 2.92592 0.00002 0.00000 -0.02380 -0.02374 2.90219 D34 1.25979 0.00000 0.00000 -0.03217 -0.03207 1.22772 D35 3.12073 -0.00005 0.00000 -0.01257 -0.01256 3.10817 D36 -0.48889 0.00001 0.00000 -0.06206 -0.06191 -0.55080 D37 1.60873 -0.00002 0.00000 -0.00726 -0.00727 1.60146 D38 -0.25152 0.00000 0.00000 -0.02659 -0.02651 -0.27803 D39 -2.92630 0.00000 0.00000 0.02208 0.02202 -2.90428 D40 -1.25965 -0.00001 0.00000 0.03099 0.03089 -1.22876 D41 -3.11990 0.00002 0.00000 0.01166 0.01165 -3.10825 D42 0.48850 0.00001 0.00000 0.06033 0.06018 0.54868 Item Value Threshold Converged? Maximum Force 0.011296 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.095743 0.001800 NO RMS Displacement 0.034390 0.001200 NO Predicted change in Energy=-3.484537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359871 -0.070872 -0.489069 2 1 0 1.847786 -1.005876 -0.702618 3 6 0 0.506204 0.454385 -1.441089 4 1 0 0.539145 0.080107 -2.447823 5 1 0 0.183009 1.473833 -1.353811 6 6 0 1.317039 0.360707 0.824212 7 1 0 1.969959 -0.085834 1.551523 8 1 0 1.040151 1.375542 1.035881 9 6 0 -1.360173 0.070907 0.488224 10 1 0 -1.848454 1.005953 0.700746 11 6 0 -0.507539 -0.454492 1.442071 12 1 0 -0.541473 -0.079923 2.448673 13 1 0 -0.185992 -1.474579 1.355857 14 6 0 -1.315381 -0.360638 -0.824291 15 1 0 -1.967624 0.085651 -1.552353 16 1 0 -1.036527 -1.374869 -1.036135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 C 1.382384 2.116021 0.000000 4 H 2.129109 2.436727 1.074562 0.000000 5 H 2.125769 3.056876 1.073008 1.807254 0.000000 6 C 1.383040 2.116707 2.407865 3.374917 2.696081 7 H 2.129894 2.437735 3.374928 4.250827 3.750562 8 H 2.125984 3.057091 2.696110 3.750381 2.540666 9 C 2.893758 3.587278 2.711579 3.496837 2.782571 10 H 3.587278 4.436111 3.230495 4.058486 2.926936 11 C 2.713611 3.232842 3.188471 4.063573 3.465869 12 H 3.499359 4.061598 4.063663 5.016874 4.171081 13 H 2.786366 2.931425 3.467412 4.172632 4.021392 14 C 2.711699 3.230597 2.088749 2.503873 2.427106 15 H 3.496755 4.058427 2.503631 2.661915 2.567428 16 H 2.782518 2.926883 2.426968 2.567598 3.115010 6 7 8 9 10 6 C 0.000000 7 H 1.074563 0.000000 8 H 1.073014 1.807221 0.000000 9 C 2.713731 3.499279 2.786316 0.000000 10 H 3.232945 4.061540 2.931374 1.076056 0.000000 11 C 2.091743 2.507167 2.430918 1.383059 2.116724 12 H 2.507409 2.666872 2.572138 2.129878 2.437741 13 H 2.431055 2.571969 3.119135 2.126033 3.057122 14 C 3.188657 4.063677 3.467433 1.382365 2.116005 15 H 4.063586 5.016774 4.172468 2.129124 2.436722 16 H 3.465889 4.170916 4.021269 2.125720 3.056844 11 12 13 14 15 11 C 0.000000 12 H 1.074570 0.000000 13 H 1.073034 1.807119 0.000000 14 C 2.407865 3.374911 2.696188 0.000000 15 H 3.374934 4.250828 3.750496 1.074556 0.000000 16 H 2.696002 3.750447 2.540665 1.072988 1.807358 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 1.417689 0.000765 -0.289166 2 1 0 1.801033 0.001394 -1.294623 3 6 0 1.011834 1.203918 0.257358 4 1 0 1.314759 2.125695 -0.204430 5 1 0 0.836200 1.270092 1.313823 6 6 0 1.014075 -1.203946 0.257248 7 1 0 1.317976 -2.125131 -0.205081 8 1 0 0.840307 -1.270570 1.314000 9 6 0 -1.417689 0.000146 0.289166 10 1 0 -1.801033 0.000609 1.294623 11 6 0 -1.013417 -1.204385 -0.257205 12 1 0 -1.317180 -2.125693 0.204988 13 1 0 -0.839765 -1.271032 -1.313995 14 6 0 -1.012492 1.203480 -0.257401 15 1 0 -1.315554 2.125135 0.204524 16 1 0 -0.836741 1.269631 -1.313829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958700 3.9014608 2.4279277 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 230.5998856013 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000012 0.006489 0.000173 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618535725 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.003091088 -0.000294034 -0.000386422 2 1 -0.000124910 0.000066154 0.000074842 3 6 -0.006585959 -0.001743559 0.000182184 4 1 0.000277686 0.000323629 -0.000540313 5 1 0.000833169 0.000637344 -0.000561459 6 6 -0.005226419 -0.002193873 0.003144013 7 1 0.000530818 0.000236242 0.000238666 8 1 0.000826571 0.000542287 0.000028189 9 6 -0.002623423 0.000239915 0.001695855 10 1 0.000142985 -0.000068282 -0.000024269 11 6 0.006043186 0.002060063 -0.000697850 12 1 -0.000248020 -0.000245379 0.000495258 13 1 -0.000630781 -0.000549718 0.000485330 14 6 0.005312208 0.001930468 -0.003908279 15 1 -0.000584425 -0.000311840 -0.000260363 16 1 -0.001033776 -0.000629418 0.000034616 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585959 RMS 0.002057143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702062 RMS 0.000825621 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 --- -0.04983 0.00816 0.01446 0.01861 0.02389 Eigenvalues --- 0.02438 0.03562 0.04606 0.06027 0.06152 Eigenvalues --- 0.06263 0.06330 0.06900 0.07166 0.07302 Eigenvalues --- 0.07843 0.07999 0.08008 0.08429 0.08452 Eigenvalues --- 0.09093 0.09409 0.11327 0.14187 0.14969 Eigenvalues --- 0.15310 0.16922 0.22066 0.36484 0.36485 Eigenvalues --- 0.36695 0.36696 0.36697 0.36700 0.36859 Eigenvalues --- 0.36859 0.36865 0.36866 0.44419 0.48010 Eigenvalues --- 0.48865 0.49008 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62170 0.61158 -0.11257 -0.11257 0.11049 A12 R2 R12 R11 R3 1 0.11048 -0.09039 -0.09038 0.08973 0.08973 RFO step: Lambda0=7.856069739D-09 Lambda=-1.60628499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993800 RMS(Int)= 0.00036721 Iteration 2 RMS(Cart)= 0.00026646 RMS(Int)= 0.00026244 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00013 0.00000 -0.00055 -0.00055 2.03290 R2 2.61233 0.00294 0.00000 0.01190 0.01189 2.62422 R3 2.61357 0.00218 0.00000 0.01080 0.01080 2.62437 R4 2.03063 0.00040 0.00000 0.00237 0.00237 2.03300 R5 2.02769 0.00031 0.00000 0.00161 0.00161 2.02931 R6 3.94716 -0.00345 0.00000 -0.14466 -0.14466 3.80250 R7 2.03063 0.00039 0.00000 0.00233 0.00233 2.03296 R8 2.02770 0.00031 0.00000 0.00164 0.00164 2.02935 R9 3.95282 -0.00370 0.00000 -0.14699 -0.14699 3.80583 R10 2.03345 -0.00013 0.00000 -0.00055 -0.00055 2.03290 R11 2.61360 0.00216 0.00000 0.01078 0.01079 2.62439 R12 2.61229 0.00296 0.00000 0.01192 0.01191 2.62420 R13 2.03064 0.00039 0.00000 0.00231 0.00231 2.03296 R14 2.02774 0.00029 0.00000 0.00162 0.00162 2.02936 R15 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R16 2.02765 0.00032 0.00000 0.00164 0.00164 2.02930 A1 2.06405 -0.00009 0.00000 -0.00137 -0.00146 2.06259 A2 2.06421 -0.00014 0.00000 -0.00196 -0.00204 2.06217 A3 2.11326 0.00016 0.00000 -0.00826 -0.00894 2.10432 A4 2.08740 0.00010 0.00000 -0.00652 -0.00691 2.08049 A5 2.08402 -0.00027 0.00000 -0.00912 -0.00993 2.07408 A6 1.75882 -0.00006 0.00000 0.01926 0.01937 1.77820 A7 2.00024 -0.00025 0.00000 -0.01258 -0.01314 1.98710 A8 1.73907 0.00024 0.00000 0.01237 0.01234 1.75141 A9 1.65492 0.00068 0.00000 0.02519 0.02526 1.68018 A10 2.08772 0.00002 0.00000 -0.00710 -0.00749 2.08023 A11 2.08339 -0.00018 0.00000 -0.00850 -0.00930 2.07409 A12 1.75777 0.00011 0.00000 0.01978 0.01990 1.77766 A13 2.00017 -0.00021 0.00000 -0.01223 -0.01276 1.98741 A14 1.73973 0.00019 0.00000 0.01206 0.01205 1.75178 A15 1.65613 0.00046 0.00000 0.02411 0.02417 1.68030 A16 2.06421 -0.00014 0.00000 -0.00194 -0.00202 2.06219 A17 2.06405 -0.00009 0.00000 -0.00139 -0.00148 2.06257 A18 2.11326 0.00016 0.00000 -0.00826 -0.00894 2.10432 A19 1.75787 0.00010 0.00000 0.01967 0.01979 1.77766 A20 1.74000 0.00018 0.00000 0.01179 0.01178 1.75177 A21 1.65627 0.00045 0.00000 0.02395 0.02401 1.68028 A22 2.08766 0.00002 0.00000 -0.00703 -0.00742 2.08024 A23 2.08342 -0.00018 0.00000 -0.00852 -0.00931 2.07411 A24 1.99995 -0.00020 0.00000 -0.01204 -0.01256 1.98739 A25 1.75872 -0.00005 0.00000 0.01936 0.01948 1.77820 A26 1.73880 0.00025 0.00000 0.01264 0.01261 1.75142 A27 1.65478 0.00069 0.00000 0.02535 0.02542 1.68020 A28 2.08747 0.00009 0.00000 -0.00658 -0.00699 2.08048 A29 2.08399 -0.00026 0.00000 -0.00910 -0.00992 2.07407 A30 2.00045 -0.00026 0.00000 -0.01277 -0.01334 1.98711 D1 -0.27845 -0.00045 0.00000 -0.03274 -0.03261 -0.31106 D2 -2.90410 0.00053 0.00000 0.03139 0.03122 -2.87288 D3 1.60141 -0.00016 0.00000 -0.00759 -0.00756 1.59384 D4 -3.10868 -0.00019 0.00000 0.00969 0.00975 -3.09892 D5 0.54887 0.00079 0.00000 0.07382 0.07357 0.62244 D6 -1.22882 0.00009 0.00000 0.03484 0.03480 -1.19402 D7 0.27755 0.00041 0.00000 0.03296 0.03282 0.31036 D8 2.90237 -0.00045 0.00000 -0.03013 -0.02998 2.87239 D9 -1.60253 0.00010 0.00000 0.00805 0.00802 -1.59452 D10 3.10774 0.00017 0.00000 -0.00937 -0.00943 3.09831 D11 -0.55062 -0.00070 0.00000 -0.07246 -0.07222 -0.62285 D12 1.22766 -0.00014 0.00000 -0.03428 -0.03423 1.19343 D13 0.96419 -0.00024 0.00000 -0.00577 -0.00586 0.95833 D14 3.10813 -0.00007 0.00000 -0.00227 -0.00230 3.10583 D15 -1.15058 -0.00014 0.00000 -0.00736 -0.00749 -1.15807 D16 3.10819 -0.00007 0.00000 -0.00231 -0.00235 3.10583 D17 -1.03106 0.00009 0.00000 0.00119 0.00120 -1.02986 D18 0.99342 0.00002 0.00000 -0.00391 -0.00399 0.98943 D19 -1.15066 -0.00014 0.00000 -0.00729 -0.00742 -1.15808 D20 0.99328 0.00003 0.00000 -0.00379 -0.00386 0.98941 D21 3.01775 -0.00004 0.00000 -0.00888 -0.00905 3.00870 D22 -0.96237 0.00015 0.00000 0.00471 0.00480 -0.95758 D23 -3.10664 0.00003 0.00000 0.00186 0.00189 -3.10475 D24 1.15202 0.00010 0.00000 0.00660 0.00673 1.15875 D25 -3.10659 0.00003 0.00000 0.00181 0.00184 -3.10474 D26 1.03233 -0.00009 0.00000 -0.00103 -0.00106 1.03126 D27 -0.99219 -0.00002 0.00000 0.00371 0.00378 -0.98842 D28 1.15193 0.00011 0.00000 0.00668 0.00681 1.15874 D29 -0.99234 -0.00001 0.00000 0.00383 0.00390 -0.98844 D30 -3.01686 0.00006 0.00000 0.00857 0.00874 -3.00812 D31 -1.60248 0.00010 0.00000 0.00800 0.00796 -1.59451 D32 0.27797 0.00040 0.00000 0.03254 0.03239 0.31036 D33 2.90219 -0.00044 0.00000 -0.02992 -0.02977 2.87242 D34 1.22772 -0.00014 0.00000 -0.03434 -0.03429 1.19343 D35 3.10817 0.00015 0.00000 -0.00980 -0.00986 3.09831 D36 -0.55080 -0.00069 0.00000 -0.07226 -0.07202 -0.62282 D37 1.60146 -0.00016 0.00000 -0.00764 -0.00762 1.59384 D38 -0.27803 -0.00046 0.00000 -0.03317 -0.03303 -0.31106 D39 -2.90428 0.00054 0.00000 0.03160 0.03142 -2.87285 D40 -1.22876 0.00009 0.00000 0.03478 0.03474 -1.19403 D41 -3.10825 -0.00021 0.00000 0.00925 0.00932 -3.09893 D42 0.54868 0.00080 0.00000 0.07402 0.07378 0.62246 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.065934 0.001800 NO RMS Displacement 0.019909 0.001200 NO Predicted change in Energy=-8.669789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349643 -0.071086 -0.485106 2 1 0 1.840198 -1.004319 -0.698893 3 6 0 0.471831 0.440278 -1.431879 4 1 0 0.516487 0.072425 -2.441865 5 1 0 0.170681 1.468331 -1.357078 6 6 0 1.283360 0.346368 0.837765 7 1 0 1.947410 -0.093770 1.560711 8 1 0 1.030330 1.369008 1.046120 9 6 0 -1.349748 0.071098 0.484811 10 1 0 -1.840279 1.004329 0.698664 11 6 0 -0.472648 -0.440380 1.432312 12 1 0 -0.517895 -0.072001 2.442056 13 1 0 -0.171748 -1.468565 1.357927 14 6 0 -1.282452 -0.346276 -0.837940 15 1 0 -1.946212 0.093369 -1.561485 16 1 0 -1.028961 -1.368809 -1.046121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.388678 2.120509 0.000000 4 H 2.131584 2.439167 1.075817 0.000000 5 H 2.126051 3.055240 1.073862 1.801361 0.000000 6 C 1.388757 2.120316 2.412194 3.379217 2.704476 7 H 2.131480 2.438525 3.379073 4.253913 3.756384 8 H 2.126142 3.055100 2.704614 3.756487 2.554255 9 C 2.871876 3.568394 2.669859 3.471062 2.767041 10 H 3.568393 4.419699 3.194248 4.035556 2.912959 11 C 2.670883 3.195202 3.141845 4.031204 3.440603 12 H 3.472171 4.036753 4.031049 4.994345 4.156943 13 H 2.768456 2.914439 3.441060 4.157732 4.014208 14 C 2.669859 3.194259 2.012198 2.446235 2.381994 15 H 3.471066 4.035577 2.446237 2.615415 2.532496 16 H 2.767053 2.912987 2.382013 2.532522 3.095997 6 7 8 9 10 6 C 0.000000 7 H 1.075795 0.000000 8 H 1.073885 1.801543 0.000000 9 C 2.670882 3.472175 2.768467 0.000000 10 H 3.195213 4.036773 2.914466 1.075766 0.000000 11 C 2.013958 2.448123 2.383689 1.388767 2.120339 12 H 2.448122 2.618200 2.534195 2.131494 2.438565 13 H 2.383671 2.534169 3.097424 2.126165 3.055131 14 C 3.141836 4.031041 3.441052 1.388668 2.120485 15 H 4.031196 4.994339 4.157722 2.131570 2.439128 16 H 3.440594 4.156932 4.014199 2.126027 3.055209 11 12 13 14 15 11 C 0.000000 12 H 1.075794 0.000000 13 H 1.073889 1.801539 0.000000 14 C 2.412194 3.379074 2.704630 0.000000 15 H 3.379216 4.253913 3.756505 1.075818 0.000000 16 H 2.704458 3.756365 2.554254 1.073858 1.801365 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 1.409213 0.000182 -0.275745 2 1 0 1.803880 0.000138 -1.276501 3 6 0 0.972704 1.206051 0.256953 4 1 0 1.292640 2.127141 -0.197598 5 1 0 0.814022 1.276932 1.316658 6 6 0 0.973680 -1.206143 0.256925 7 1 0 1.294062 -2.126772 -0.198194 8 1 0 0.815414 -1.277322 1.316695 9 6 0 -1.409213 0.000123 0.275745 10 1 0 -1.803879 0.000096 1.276501 11 6 0 -0.973624 -1.206196 -0.256918 12 1 0 -1.293956 -2.126840 0.198204 13 1 0 -0.815330 -1.277391 -1.316688 14 6 0 -0.972761 1.205998 -0.256960 15 1 0 -1.292747 2.127073 0.197587 16 1 0 -0.814107 1.276863 -1.316666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925687 4.0584527 2.4803163 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 232.0628030364 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000002 0.004298 0.000103 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619284475 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 0.001661997 -0.000528188 -0.000295828 2 1 -0.000023671 -0.000143227 -0.000028271 3 6 -0.000580153 0.000539068 0.000036858 4 1 0.000556532 0.000073911 -0.000069410 5 1 0.000341791 0.000453810 -0.000292827 6 6 -0.000292589 0.000483601 -0.000017407 7 1 0.000433691 0.000075541 -0.000246276 8 1 0.000380507 0.000378011 0.000083540 9 6 -0.001455678 0.000504270 0.000873778 10 1 0.000005770 0.000145297 -0.000021781 11 6 0.000201279 -0.000470063 -0.000239413 12 1 -0.000494643 -0.000067380 0.000079164 13 1 -0.000255595 -0.000390429 0.000275881 14 6 0.000455953 -0.000527653 -0.000383714 15 1 -0.000475576 -0.000084343 0.000292432 16 1 -0.000459616 -0.000442226 -0.000046726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661997 RMS 0.000473560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464556 RMS 0.000327985 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 --- -0.04951 0.00832 0.01437 0.01975 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06405 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09593 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16980 0.22075 0.36484 0.36485 Eigenvalues --- 0.36695 0.36696 0.36697 0.36700 0.36859 Eigenvalues --- 0.36860 0.36865 0.36868 0.44357 0.47938 Eigenvalues --- 0.48865 0.49000 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62030 -0.61567 0.11236 0.11236 -0.10936 A12 R2 R12 R11 R3 1 -0.10935 0.09064 0.09064 -0.08971 -0.08970 RFO step: Lambda0=2.493621427D-07 Lambda=-8.28783131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494472 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00012 0.00000 0.00032 0.00032 2.03322 R2 2.62422 0.00065 0.00000 0.00067 0.00067 2.62489 R3 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02931 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80250 0.00146 0.00000 0.01771 0.01771 3.82021 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02935 0.00029 0.00000 0.00072 0.00072 2.03007 R9 3.80583 0.00146 0.00000 0.01404 0.01404 3.81987 R10 2.03290 0.00012 0.00000 0.00032 0.00032 2.03322 R11 2.62439 0.00035 0.00000 0.00052 0.00052 2.62491 R12 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02936 0.00028 0.00000 0.00071 0.00071 2.03006 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 A1 2.06259 0.00013 0.00000 0.00029 0.00029 2.06287 A2 2.06217 0.00019 0.00000 0.00065 0.00065 2.06281 A3 2.10432 -0.00037 0.00000 -0.00160 -0.00160 2.10273 A4 2.08049 -0.00037 0.00000 -0.00349 -0.00349 2.07700 A5 2.07408 0.00006 0.00000 0.00077 0.00076 2.07485 A6 1.77820 0.00008 0.00000 0.00020 0.00020 1.77840 A7 1.98710 -0.00004 0.00000 -0.00069 -0.00070 1.98640 A8 1.75141 0.00030 0.00000 0.00315 0.00315 1.75456 A9 1.68018 0.00027 0.00000 0.00304 0.00304 1.68322 A10 2.08023 -0.00037 0.00000 -0.00330 -0.00330 2.07693 A11 2.07409 0.00010 0.00000 0.00089 0.00088 2.07497 A12 1.77766 0.00013 0.00000 0.00084 0.00084 1.77850 A13 1.98741 -0.00004 0.00000 -0.00088 -0.00089 1.98651 A14 1.75178 0.00027 0.00000 0.00258 0.00258 1.75436 A15 1.68030 0.00018 0.00000 0.00272 0.00272 1.68302 A16 2.06219 0.00019 0.00000 0.00061 0.00061 2.06280 A17 2.06257 0.00014 0.00000 0.00032 0.00032 2.06288 A18 2.10432 -0.00037 0.00000 -0.00160 -0.00160 2.10273 A19 1.77766 0.00013 0.00000 0.00084 0.00084 1.77850 A20 1.75177 0.00027 0.00000 0.00258 0.00258 1.75436 A21 1.68028 0.00018 0.00000 0.00274 0.00274 1.68302 A22 2.08024 -0.00037 0.00000 -0.00330 -0.00331 2.07694 A23 2.07411 0.00009 0.00000 0.00086 0.00086 2.07496 A24 1.98739 -0.00004 0.00000 -0.00087 -0.00088 1.98652 A25 1.77820 0.00008 0.00000 0.00020 0.00020 1.77840 A26 1.75142 0.00030 0.00000 0.00314 0.00314 1.75456 A27 1.68020 0.00027 0.00000 0.00302 0.00302 1.68322 A28 2.08048 -0.00037 0.00000 -0.00348 -0.00348 2.07700 A29 2.07407 0.00006 0.00000 0.00079 0.00079 2.07485 A30 1.98711 -0.00004 0.00000 -0.00070 -0.00071 1.98639 D1 -0.31106 -0.00035 0.00000 -0.00391 -0.00391 -0.31496 D2 -2.87288 0.00032 0.00000 0.00264 0.00264 -2.87024 D3 1.59384 -0.00008 0.00000 -0.00139 -0.00139 1.59245 D4 -3.09892 -0.00025 0.00000 -0.00195 -0.00195 -3.10087 D5 0.62244 0.00042 0.00000 0.00460 0.00460 0.62704 D6 -1.19402 0.00002 0.00000 0.00057 0.00056 -1.19346 D7 0.31036 0.00032 0.00000 0.00434 0.00434 0.31471 D8 2.87239 -0.00027 0.00000 -0.00207 -0.00207 2.87032 D9 -1.59452 0.00005 0.00000 0.00202 0.00202 -1.59249 D10 3.09831 0.00021 0.00000 0.00232 0.00231 3.10063 D11 -0.62285 -0.00038 0.00000 -0.00409 -0.00409 -0.62694 D12 1.19343 -0.00006 0.00000 -0.00001 -0.00001 1.19343 D13 0.95833 0.00031 0.00000 0.00103 0.00103 0.95936 D14 3.10583 0.00005 0.00000 -0.00150 -0.00150 3.10432 D15 -1.15807 0.00015 0.00000 -0.00080 -0.00080 -1.15887 D16 3.10583 0.00005 0.00000 -0.00151 -0.00151 3.10433 D17 -1.02986 -0.00021 0.00000 -0.00404 -0.00404 -1.03390 D18 0.98943 -0.00012 0.00000 -0.00334 -0.00334 0.98610 D19 -1.15808 0.00015 0.00000 -0.00078 -0.00078 -1.15886 D20 0.98941 -0.00012 0.00000 -0.00331 -0.00331 0.98610 D21 3.00870 -0.00002 0.00000 -0.00261 -0.00261 3.00610 D22 -0.95758 -0.00033 0.00000 -0.00164 -0.00164 -0.95922 D23 -3.10475 -0.00008 0.00000 0.00068 0.00068 -3.10407 D24 1.15875 -0.00014 0.00000 0.00034 0.00034 1.15909 D25 -3.10474 -0.00008 0.00000 0.00068 0.00068 -3.10407 D26 1.03126 0.00017 0.00000 0.00300 0.00300 1.03427 D27 -0.98842 0.00011 0.00000 0.00266 0.00266 -0.98576 D28 1.15874 -0.00014 0.00000 0.00036 0.00036 1.15910 D29 -0.98844 0.00011 0.00000 0.00268 0.00268 -0.98576 D30 -3.00812 0.00004 0.00000 0.00234 0.00234 -3.00578 D31 -1.59451 0.00005 0.00000 0.00202 0.00202 -1.59250 D32 0.31036 0.00032 0.00000 0.00434 0.00434 0.31470 D33 2.87242 -0.00027 0.00000 -0.00209 -0.00209 2.87033 D34 1.19343 -0.00006 0.00000 -0.00001 0.00000 1.19343 D35 3.09831 0.00021 0.00000 0.00232 0.00232 3.10063 D36 -0.62282 -0.00038 0.00000 -0.00411 -0.00411 -0.62693 D37 1.59384 -0.00008 0.00000 -0.00140 -0.00140 1.59245 D38 -0.31106 -0.00035 0.00000 -0.00391 -0.00391 -0.31497 D39 -2.87285 0.00032 0.00000 0.00262 0.00262 -2.87024 D40 -1.19403 0.00002 0.00000 0.00057 0.00057 -1.19346 D41 -3.09893 -0.00025 0.00000 -0.00195 -0.00194 -3.10087 D42 0.62246 0.00042 0.00000 0.00458 0.00458 0.62704 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015400 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-4.133962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354357 -0.069561 -0.486592 2 1 0 1.844188 -1.003412 -0.700192 3 6 0 0.475916 0.442265 -1.433050 4 1 0 0.524637 0.074271 -2.442843 5 1 0 0.177007 1.471564 -1.360467 6 6 0 1.286347 0.348185 0.836399 7 1 0 1.952949 -0.091759 1.557198 8 1 0 1.035956 1.371785 1.045186 9 6 0 -1.354374 0.069563 0.486546 10 1 0 -1.844199 1.003414 0.700162 11 6 0 -0.475871 -0.442161 1.433017 12 1 0 -0.524462 -0.073880 2.442704 13 1 0 -0.176792 -1.471406 1.360555 14 6 0 -1.286405 -0.348286 -0.836404 15 1 0 -1.953182 0.091375 -1.557224 16 1 0 -1.036071 -1.371955 -1.044994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389031 2.121139 0.000000 4 H 2.129798 2.437099 1.075860 0.000000 5 H 2.127177 3.056300 1.074278 1.801336 0.000000 6 C 1.389044 2.121111 2.411649 3.377671 2.705336 7 H 2.129761 2.436955 3.377631 4.250644 3.756424 8 H 2.127252 3.056328 2.705422 3.756506 2.556349 9 C 2.881593 3.576370 2.678379 3.480233 2.778883 10 H 3.576370 4.426346 3.201314 4.043905 2.924146 11 C 2.678333 3.201290 3.146815 4.036088 3.448500 12 H 3.480052 4.043801 4.035918 4.999113 4.164681 13 H 2.778766 2.924048 3.448535 4.164967 4.023706 14 C 2.678374 3.201306 2.021567 2.457453 2.393340 15 H 3.480226 4.043895 2.457450 2.631387 2.545848 16 H 2.778883 2.924142 2.393342 2.545851 3.107520 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074265 1.801386 0.000000 9 C 2.678327 3.480044 2.778766 0.000000 10 H 3.201281 4.043791 2.924044 1.075935 0.000000 11 C 2.021389 2.457107 2.392997 1.389042 2.121104 12 H 2.457109 2.630971 2.545174 2.129762 2.436949 13 H 2.392995 2.545170 3.107080 2.127247 3.056321 14 C 3.146808 4.035908 3.448535 1.389034 2.121146 15 H 4.036079 4.999102 4.164965 2.129798 2.437105 16 H 3.448499 4.164679 4.023712 2.127182 3.056307 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 1.074264 1.801388 0.000000 14 C 2.411649 3.377633 2.705415 0.000000 15 H 3.377669 4.250644 3.756498 1.075860 0.000000 16 H 2.705342 3.756431 2.556348 1.074278 1.801334 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 1.413858 -0.000046 -0.277309 2 1 0 1.806019 -0.000068 -1.279231 3 6 0 0.977703 1.205782 0.256689 4 1 0 1.300651 2.125300 -0.199015 5 1 0 0.823803 1.278051 1.317427 6 6 0 0.977524 -1.205867 0.256595 7 1 0 1.300193 -2.125344 -0.199372 8 1 0 0.823493 -1.278298 1.317289 9 6 0 -1.413858 0.000076 0.277309 10 1 0 -1.806018 0.000080 1.279231 11 6 0 -0.977635 -1.205781 -0.256596 12 1 0 -1.300387 -2.125232 0.199368 13 1 0 -0.823608 -1.278219 -1.317290 14 6 0 -0.977592 1.205867 -0.256689 15 1 0 -1.300458 2.125412 0.199019 16 1 0 -0.823688 1.278130 -1.317427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930368 4.0288816 2.4702827 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 231.7343155668 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000633 0.000034 Ang= -0.07 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) = -231.619320412 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000264445 -0.000309466 0.000083180 2 1 -0.000041424 0.000040864 0.000013068 3 6 -0.000146376 0.000141667 -0.000189400 4 1 0.000021151 -0.000003722 -0.000111182 5 1 -0.000062284 -0.000044216 0.000042490 6 6 -0.000012366 0.000104672 0.000252285 7 1 0.000102160 0.000006266 0.000075651 8 1 -0.000053056 -0.000028446 -0.000006077 9 6 0.000264597 0.000309465 -0.000082690 10 1 0.000038751 -0.000040567 -0.000020497 11 6 0.000168260 -0.000123666 0.000179229 12 1 -0.000031364 -0.000014679 0.000122031 13 1 0.000038272 0.000029769 -0.000035413 14 6 -0.000011419 -0.000122433 -0.000247683 15 1 -0.000086910 0.000011542 -0.000072384 16 1 0.000076454 0.000042950 -0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309466 RMS 0.000123939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260737 RMS 0.000088102 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 --- -0.04955 0.00823 0.01444 0.01953 0.02402 Eigenvalues --- 0.02403 0.03558 0.04526 0.06035 0.06158 Eigenvalues --- 0.06182 0.06228 0.07042 0.07114 0.07294 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10468 0.11522 0.14744 0.15105 Eigenvalues --- 0.15453 0.16975 0.22075 0.36484 0.36495 Eigenvalues --- 0.36695 0.36696 0.36697 0.36706 0.36859 Eigenvalues --- 0.36861 0.36865 0.36891 0.44388 0.47945 Eigenvalues --- 0.48865 0.48902 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 0.62136 -0.61455 0.11345 0.11345 -0.10811 A12 R11 R3 R12 R2 1 -0.10809 -0.09090 -0.09089 0.08943 0.08942 RFO step: Lambda0=2.320023514D-10 Lambda=-4.08595023D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083579 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82021 -0.00025 0.00000 -0.00160 -0.00160 3.81860 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81987 -0.00023 0.00000 -0.00121 -0.00121 3.81866 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00047 0.00047 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.06287 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00091 0.00091 2.10363 A4 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A5 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07503 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A9 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68315 A10 2.07693 0.00006 0.00000 0.00015 0.00015 2.07708 A11 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75436 0.00003 0.00000 0.00061 0.00061 1.75497 A15 1.68302 0.00003 0.00000 0.00011 0.00011 1.68314 A16 2.06280 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A18 2.10273 0.00013 0.00000 0.00091 0.00091 2.10363 A19 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A20 1.75436 0.00002 0.00000 0.00061 0.00061 1.75497 A21 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A22 2.07694 0.00006 0.00000 0.00015 0.00015 2.07708 A23 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A24 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77840 -0.00008 0.00000 -0.00084 -0.00084 1.77756 A26 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A27 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A28 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A29 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07503 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 D1 -0.31496 0.00002 0.00000 -0.00008 -0.00009 -0.31505 D2 -2.87024 -0.00004 0.00000 -0.00059 -0.00059 -2.87083 D3 1.59245 0.00001 0.00000 -0.00006 -0.00006 1.59239 D4 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D5 0.62704 -0.00014 0.00000 -0.00186 -0.00186 0.62518 D6 -1.19346 -0.00009 0.00000 -0.00132 -0.00132 -1.19478 D7 0.31471 -0.00001 0.00000 0.00032 0.00032 0.31502 D8 2.87032 0.00002 0.00000 0.00061 0.00061 2.87094 D9 -1.59249 -0.00001 0.00000 0.00016 0.00016 -1.59233 D10 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 D11 -0.62694 0.00012 0.00000 0.00187 0.00187 -0.62507 D12 1.19343 0.00009 0.00000 0.00141 0.00141 1.19484 D13 0.95936 -0.00008 0.00000 -0.00041 -0.00041 0.95895 D14 3.10432 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D15 -1.15887 -0.00004 0.00000 -0.00036 -0.00036 -1.15922 D16 3.10433 -0.00004 0.00000 -0.00049 -0.00049 3.10384 D17 -1.03390 0.00000 0.00000 -0.00056 -0.00056 -1.03446 D18 0.98610 0.00000 0.00000 -0.00043 -0.00043 0.98567 D19 -1.15886 -0.00004 0.00000 -0.00036 -0.00036 -1.15922 D20 0.98610 0.00000 0.00000 -0.00043 -0.00043 0.98567 D21 3.00610 0.00000 0.00000 -0.00031 -0.00031 3.00579 D22 -0.95922 0.00008 0.00000 0.00011 0.00011 -0.95910 D23 -3.10407 0.00004 0.00000 0.00008 0.00008 -3.10399 D24 1.15909 0.00004 0.00000 -0.00004 -0.00004 1.15905 D25 -3.10407 0.00004 0.00000 0.00007 0.00007 -3.10399 D26 1.03427 -0.00001 0.00000 0.00004 0.00004 1.03430 D27 -0.98576 -0.00001 0.00000 -0.00008 -0.00008 -0.98584 D28 1.15910 0.00004 0.00000 -0.00004 -0.00004 1.15905 D29 -0.98576 -0.00001 0.00000 -0.00008 -0.00008 -0.98583 D30 -3.00578 -0.00001 0.00000 -0.00019 -0.00019 -3.00597 D31 -1.59250 -0.00001 0.00000 0.00016 0.00016 -1.59233 D32 0.31470 -0.00001 0.00000 0.00032 0.00032 0.31502 D33 2.87033 0.00002 0.00000 0.00061 0.00061 2.87094 D34 1.19343 0.00009 0.00000 0.00142 0.00142 1.19484 D35 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 D36 -0.62693 0.00012 0.00000 0.00186 0.00186 -0.62507 D37 1.59245 0.00001 0.00000 -0.00006 -0.00006 1.59239 D38 -0.31497 0.00002 0.00000 -0.00008 -0.00008 -0.31505 D39 -2.87024 -0.00004 0.00000 -0.00059 -0.00059 -2.87083 D40 -1.19346 -0.00009 0.00000 -0.00132 -0.00132 -1.19478 D41 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D42 0.62704 -0.00014 0.00000 -0.00186 -0.00186 0.62518 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003096 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.043853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353067 -0.069885 -0.486096 2 1 0 1.842605 -1.003837 -0.699551 3 6 0 0.475302 0.442285 -1.433394 4 1 0 0.524671 0.074296 -2.443308 5 1 0 0.176115 1.471482 -1.360891 6 6 0 1.286136 0.348336 0.837056 7 1 0 1.953462 -0.091248 1.557625 8 1 0 1.035511 1.371864 1.045810 9 6 0 -1.353053 0.069883 0.486133 10 1 0 -1.842560 1.003832 0.699677 11 6 0 -0.475293 -0.442356 1.433375 12 1 0 -0.524601 -0.074434 2.443315 13 1 0 -0.176051 -1.471522 1.360749 14 6 0 -1.286153 -0.348264 -0.837060 15 1 0 -1.953509 0.091383 -1.557564 16 1 0 -1.035649 -1.371815 -1.045876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121159 0.000000 4 H 2.130189 2.437214 1.076002 0.000000 5 H 2.127508 3.056430 1.074251 1.801456 0.000000 6 C 1.389288 2.121130 2.412721 3.378715 2.706395 7 H 2.130194 2.437201 3.378729 4.251625 3.757502 8 H 2.127491 3.056410 2.706363 3.757470 2.557478 9 C 2.878862 3.573647 2.676966 3.479582 2.777468 10 H 3.573647 4.423688 3.199658 4.043040 2.922274 11 C 2.676939 3.199576 3.147155 4.036772 3.448917 12 H 3.479527 4.042903 4.036791 5.000218 4.165675 13 H 2.777341 2.922078 3.448790 4.165503 4.024005 14 C 2.676966 3.199658 2.020718 2.457168 2.392509 15 H 3.479582 4.043040 2.457167 2.631769 2.545319 16 H 2.777469 2.922276 2.392509 2.545320 3.106758 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 2.676939 3.479527 2.777342 0.000000 10 H 3.199576 4.042903 2.922079 1.075862 0.000000 11 C 2.020747 2.457146 2.392515 1.389288 2.121130 12 H 2.457147 2.631640 2.545339 2.130194 2.437201 13 H 2.392514 2.545338 3.106753 2.127491 3.056410 14 C 3.147155 4.036791 3.448791 1.389302 2.121158 15 H 4.036772 5.000218 4.165504 2.130189 2.437214 16 H 3.448918 4.165676 4.024006 2.127508 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801469 0.000000 14 C 2.412721 3.378729 2.706363 0.000000 15 H 3.378715 4.251625 3.757470 1.076002 0.000000 16 H 2.706396 3.757502 2.557478 1.074251 1.801456 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 1.412414 -0.000016 -0.277575 2 1 0 1.804136 -0.000064 -1.279589 3 6 0 0.977217 1.206369 0.256652 4 1 0 1.300722 2.125797 -0.199173 5 1 0 0.823177 1.278797 1.317332 6 6 0 0.977215 -1.206352 0.256725 7 1 0 1.300683 -2.125827 -0.199028 8 1 0 0.823080 -1.278681 1.317391 9 6 0 -1.412414 -0.000019 0.277575 10 1 0 -1.804136 -0.000067 1.279589 11 6 0 -0.977213 -1.206354 -0.256725 12 1 0 -1.300678 -2.125830 0.199028 13 1 0 -0.823077 -1.278683 -1.317391 14 6 0 -0.977219 1.206367 -0.256652 15 1 0 -1.300726 2.125795 0.199172 16 1 0 -0.823181 1.278795 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895861 4.0334802 2.4711663 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 231.7451744226 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: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\deriviate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 -0.000023 Ang= 0.01 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) = -231.619322324 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000024428 -0.000014405 -0.000005743 2 1 -0.000005007 -0.000001048 -0.000000475 3 6 -0.000019542 -0.000017045 0.000057179 4 1 0.000021161 0.000006472 0.000008265 5 1 0.000003306 -0.000009173 0.000026147 6 6 -0.000043325 -0.000013841 -0.000039777 7 1 0.000013160 0.000008894 -0.000020655 8 1 -0.000013299 -0.000004017 -0.000019914 9 6 -0.000021937 0.000014125 0.000012721 10 1 0.000003605 0.000001205 -0.000003422 11 6 0.000008494 0.000018002 -0.000057574 12 1 -0.000023439 -0.000007702 -0.000008130 13 1 -0.000002268 0.000005836 -0.000023381 14 6 0.000051627 0.000013202 0.000032408 15 1 -0.000011286 -0.000007615 0.000019409 16 1 0.000014321 0.000007110 0.000022943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057574 RMS 0.000021475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072197 RMS 0.000020534 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 --- -0.04955 0.00772 0.01163 0.02135 0.02402 Eigenvalues --- 0.02506 0.03557 0.04529 0.05163 0.06037 Eigenvalues --- 0.06166 0.06230 0.07046 0.07106 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10263 0.11517 0.14752 0.15111 Eigenvalues --- 0.16420 0.16976 0.22075 0.36484 0.36493 Eigenvalues --- 0.36695 0.36696 0.36697 0.36756 0.36859 Eigenvalues --- 0.36861 0.36865 0.36885 0.44379 0.47943 Eigenvalues --- 0.48865 0.49785 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62269 -0.61360 0.11181 0.11181 -0.11005 A12 R11 R3 R12 R2 1 -0.11004 -0.09099 -0.09098 0.08944 0.08943 RFO step: Lambda0=1.589687573D-09 Lambda=-3.41999887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041081 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00028 -0.00028 3.81833 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00048 -0.00048 3.81818 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07503 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A9 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A10 2.07708 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68310 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A20 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A22 2.07708 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A27 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A28 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A29 2.07503 0.00001 0.00000 -0.00013 -0.00013 2.07490 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 D1 -0.31505 -0.00001 0.00000 -0.00035 -0.00035 -0.31540 D2 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D3 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D4 -3.10222 -0.00001 0.00000 -0.00049 -0.00049 -3.10271 D5 0.62518 0.00000 0.00000 -0.00037 -0.00037 0.62481 D6 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D7 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D8 2.87094 0.00000 0.00000 0.00033 0.00033 2.87127 D9 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59213 D10 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D11 -0.62507 0.00000 0.00000 0.00046 0.00046 -0.62461 D12 1.19484 -0.00001 0.00000 0.00034 0.00034 1.19518 D13 0.95895 0.00003 0.00000 0.00044 0.00044 0.95939 D14 3.10384 0.00001 0.00000 0.00042 0.00042 3.10426 D15 -1.15922 0.00002 0.00000 0.00060 0.00060 -1.15862 D16 3.10384 0.00001 0.00000 0.00042 0.00042 3.10426 D17 -1.03446 -0.00001 0.00000 0.00040 0.00040 -1.03405 D18 0.98567 0.00001 0.00000 0.00059 0.00059 0.98625 D19 -1.15922 0.00002 0.00000 0.00060 0.00060 -1.15862 D20 0.98567 0.00001 0.00000 0.00059 0.00059 0.98625 D21 3.00579 0.00002 0.00000 0.00077 0.00077 3.00656 D22 -0.95910 -0.00003 0.00000 -0.00072 -0.00072 -0.95982 D23 -3.10399 -0.00001 0.00000 -0.00075 -0.00075 -3.10474 D24 1.15905 -0.00002 0.00000 -0.00092 -0.00092 1.15813 D25 -3.10399 -0.00001 0.00000 -0.00075 -0.00075 -3.10474 D26 1.03430 0.00001 0.00000 -0.00078 -0.00078 1.03353 D27 -0.98584 -0.00001 0.00000 -0.00095 -0.00095 -0.98679 D28 1.15905 -0.00002 0.00000 -0.00092 -0.00092 1.15813 D29 -0.98583 -0.00001 0.00000 -0.00095 -0.00095 -0.98679 D30 -3.00597 -0.00002 0.00000 -0.00113 -0.00113 -3.00710 D31 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59213 D32 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D33 2.87094 0.00000 0.00000 0.00033 0.00033 2.87127 D34 1.19484 -0.00001 0.00000 0.00034 0.00034 1.19518 D35 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D36 -0.62507 0.00000 0.00000 0.00046 0.00046 -0.62461 D37 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D38 -0.31505 -0.00001 0.00000 -0.00035 -0.00035 -0.31540 D39 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D40 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D41 -3.10222 -0.00001 0.00000 -0.00049 -0.00049 -3.10270 D42 0.62518 0.00000 0.00000 -0.00037 -0.00037 0.62481 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.702100D-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 = -0.0001 ! ! 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(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.179 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1776 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5293 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8146 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4377 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0081 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8904 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5521 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4366 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1776 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.179 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5293 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5522 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4366 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0081 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8904 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8467 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5552 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4377 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0063 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8903 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8145 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4867 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2372 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7441 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8202 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.456 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0495 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4925 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7429 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8141 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4594 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9438 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8369 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4186 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8369 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.27 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4745 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4186 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4746 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.219 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9527 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8457 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4089 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8457 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2612 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4842 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4089 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4842 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2296 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.234 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0495 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4926 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4594 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7429 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.814 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2372 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0509 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4866 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.456 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.744 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353067 -0.069885 -0.486096 2 1 0 1.842605 -1.003837 -0.699551 3 6 0 0.475302 0.442285 -1.433394 4 1 0 0.524671 0.074296 -2.443308 5 1 0 0.176115 1.471482 -1.360891 6 6 0 1.286136 0.348336 0.837056 7 1 0 1.953462 -0.091248 1.557625 8 1 0 1.035511 1.371864 1.045810 9 6 0 -1.353053 0.069883 0.486133 10 1 0 -1.842560 1.003832 0.699677 11 6 0 -0.475293 -0.442356 1.433375 12 1 0 -0.524601 -0.074434 2.443315 13 1 0 -0.176051 -1.471522 1.360749 14 6 0 -1.286153 -0.348264 -0.837060 15 1 0 -1.953509 0.091383 -1.557564 16 1 0 -1.035649 -1.371815 -1.045876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389303 2.121159 0.000000 4 H 2.130189 2.437214 1.076002 0.000000 5 H 2.127508 3.056430 1.074251 1.801456 0.000000 6 C 1.389288 2.121130 2.412721 3.378715 2.706395 7 H 2.130194 2.437201 3.378729 4.251625 3.757502 8 H 2.127491 3.056410 2.706363 3.757470 2.557478 9 C 2.878862 3.573647 2.676966 3.479582 2.777468 10 H 3.573647 4.423688 3.199658 4.043040 2.922274 11 C 2.676939 3.199576 3.147155 4.036772 3.448917 12 H 3.479527 4.042903 4.036791 5.000218 4.165675 13 H 2.777341 2.922078 3.448790 4.165503 4.024005 14 C 2.676966 3.199658 2.020718 2.457168 2.392509 15 H 3.479582 4.043040 2.457167 2.631769 2.545319 16 H 2.777469 2.922276 2.392509 2.545320 3.106758 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 2.676939 3.479527 2.777342 0.000000 10 H 3.199576 4.042903 2.922079 1.075862 0.000000 11 C 2.020747 2.457146 2.392515 1.389288 2.121130 12 H 2.457147 2.631640 2.545339 2.130194 2.437201 13 H 2.392514 2.545338 3.106753 2.127491 3.056410 14 C 3.147155 4.036791 3.448791 1.389302 2.121158 15 H 4.036772 5.000218 4.165504 2.130189 2.437214 16 H 3.448918 4.165676 4.024006 2.127508 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801469 0.000000 14 C 2.412721 3.378729 2.706363 0.000000 15 H 3.378715 4.251625 3.757470 1.076002 0.000000 16 H 2.706396 3.757502 2.557478 1.074251 1.801456 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 1.412414 -0.000016 -0.277575 2 1 0 1.804136 -0.000064 -1.279589 3 6 0 0.977217 1.206369 0.256652 4 1 0 1.300722 2.125797 -0.199173 5 1 0 0.823177 1.278797 1.317332 6 6 0 0.977215 -1.206352 0.256725 7 1 0 1.300683 -2.125827 -0.199028 8 1 0 0.823080 -1.278681 1.317391 9 6 0 -1.412414 -0.000019 0.277575 10 1 0 -1.804136 -0.000067 1.279589 11 6 0 -0.977213 -1.206354 -0.256725 12 1 0 -1.300678 -2.125830 0.199028 13 1 0 -0.823077 -1.278683 -1.317391 14 6 0 -0.977219 1.206367 -0.256652 15 1 0 -1.300726 2.125795 0.199172 16 1 0 -0.823181 1.278795 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895861 4.0334802 2.4711663 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48824 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303582 0.407693 0.438471 -0.044487 -0.049697 0.438493 2 H 0.407693 0.468774 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042396 5.372919 0.387630 0.397061 -0.112721 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474375 0.000558 6 C 0.438493 -0.042400 -0.112721 0.003382 0.000558 5.372943 7 H -0.044486 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093317 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044486 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055774 0.000218 0.093317 -0.010548 7 H 0.471778 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474369 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303582 0.407693 0.438494 -0.044486 10 H -0.000016 0.000397 0.407693 0.468774 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438494 -0.042400 5.372943 0.387631 12 H -0.000291 -0.000563 -0.044486 -0.002379 0.387631 0.471778 13 H -0.000563 0.000957 -0.049699 0.002274 0.397063 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042396 -0.112721 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093360 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042396 -0.002380 0.002274 11 C 0.397063 -0.112721 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372919 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474375 Mulliken charges: 1 1 C -0.225048 2 H 0.207327 3 C -0.433384 4 H 0.218415 5 H 0.223825 6 C -0.433385 7 H 0.218421 8 H 0.223828 9 C -0.225048 10 H 0.207327 11 C -0.433385 12 H 0.218421 13 H 0.223828 14 C -0.433384 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008864 9 C -0.017721 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6971 YYYY= -308.3057 ZZZZ= -86.4889 XXXY= -0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5107 XXZZ= -73.4666 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317451744226D+02 E-N=-1.001830344430D+03 KE= 2.312257300245D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|JAB213|08-Dec-2015| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||chairTS_opt_3-21||0,1|C,1.3530665396,-0.0698848009,-0.4860959 754|H,1.8426053444,-1.0038369806,-0.6995510148|C,0.4753016697,0.442285 1497,-1.4333938051|H,0.5246712153,0.0742963642,-2.4433080637|H,0.17611 50243,1.4714815867,-1.3608911608|C,1.2861355954,0.3483355262,0.8370562 502|H,1.9534624899,-0.0912481393,1.5576247757|H,1.0355105421,1.3718640 981,1.045809917|C,-1.3530534903,0.0698833268,0.486132558|H,-1.84256017 5,1.0038319197,0.6996769347|C,-0.4752928953,-0.4423561857,1.4333749338 |H,-0.5246007885,-0.0744344752,2.443315499|H,-0.176051261,-1.471521770 8,1.3607493284|C,-1.2861525527,-0.3482635926,-0.8370599791|H,-1.953508 6796,0.0913833309,-1.5575644198|H,-1.0356485781,-1.3718153572,-1.04587 5778||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.877e-0 09|RMSF=2.147e-005|Dipole=0.0000167,-0.0000019,0.0000466|Quadrupole=-2 .8586249,1.0057589,1.852866,-2.1286125,1.8157103,0.6994625|PG=C01 [X(C 6H10)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:18:40 2015.