Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Opt_anti2_631g -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95638 -0.219 0.14643 H 3.87304 0.27448 0.40788 H 2.97505 -1.29346 0.15353 C -2.95638 0.219 -0.14643 H -3.87304 -0.27448 -0.40788 H -2.97505 1.29346 -0.15353 C -1.87027 -0.45418 0.1689 H -1.89035 -1.53092 0.16504 C -0.54394 0.16948 0.5274 H -0.64945 1.24645 0.60303 H -0.21024 -0.19829 1.49271 C 1.87027 0.45418 -0.1689 H 1.89035 1.53092 -0.16504 C 0.54394 -0.16948 -0.5274 H 0.64945 -1.24645 -0.60303 H 0.21024 0.19829 -1.49271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,12) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0734 estimate D2E/DX2 ! ! R5 R(4,6) 1.0746 estimate D2E/DX2 ! ! R6 R(4,7) 1.3161 estimate D2E/DX2 ! ! R7 R(7,8) 1.0769 estimate D2E/DX2 ! ! R8 R(7,9) 1.5088 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,14) 1.5527 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.5088 estimate D2E/DX2 ! ! R14 R(14,15) 1.0848 estimate D2E/DX2 ! ! R15 R(14,16) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3094 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8665 estimate D2E/DX2 ! ! A3 A(3,1,12) 121.8239 estimate D2E/DX2 ! ! A4 A(5,4,6) 116.3094 estimate D2E/DX2 ! ! A5 A(5,4,7) 121.8665 estimate D2E/DX2 ! ! A6 A(6,4,7) 121.8239 estimate D2E/DX2 ! ! A7 A(4,7,8) 119.679 estimate D2E/DX2 ! ! A8 A(4,7,9) 124.8137 estimate D2E/DX2 ! ! A9 A(8,7,9) 115.4994 estimate D2E/DX2 ! ! A10 A(7,9,10) 109.964 estimate D2E/DX2 ! ! A11 A(7,9,11) 109.966 estimate D2E/DX2 ! ! A12 A(7,9,14) 111.3606 estimate D2E/DX2 ! ! A13 A(10,9,11) 107.7132 estimate D2E/DX2 ! ! A14 A(10,9,14) 109.4047 estimate D2E/DX2 ! ! A15 A(11,9,14) 108.3453 estimate D2E/DX2 ! ! A16 A(1,12,13) 119.679 estimate D2E/DX2 ! ! A17 A(1,12,14) 124.8137 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.4994 estimate D2E/DX2 ! ! A19 A(9,14,12) 111.3606 estimate D2E/DX2 ! ! A20 A(9,14,15) 109.4047 estimate D2E/DX2 ! ! A21 A(9,14,16) 108.3453 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.964 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.966 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7132 estimate D2E/DX2 ! ! D1 D(2,1,12,13) -0.1669 estimate D2E/DX2 ! ! D2 D(2,1,12,14) -179.1023 estimate D2E/DX2 ! ! D3 D(3,1,12,13) -179.9854 estimate D2E/DX2 ! ! D4 D(3,1,12,14) 1.0792 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 0.1669 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 179.1023 estimate D2E/DX2 ! ! D7 D(6,4,7,8) 179.9854 estimate D2E/DX2 ! ! D8 D(6,4,7,9) -1.0792 estimate D2E/DX2 ! ! D9 D(4,7,9,10) 6.773 estimate D2E/DX2 ! ! D10 D(4,7,9,11) 125.2221 estimate D2E/DX2 ! ! D11 D(4,7,9,14) -114.6682 estimate D2E/DX2 ! ! D12 D(8,7,9,10) -174.2517 estimate D2E/DX2 ! ! D13 D(8,7,9,11) -55.8026 estimate D2E/DX2 ! ! D14 D(8,7,9,14) 64.3071 estimate D2E/DX2 ! ! D15 D(7,9,14,12) 180.0 estimate D2E/DX2 ! ! D16 D(7,9,14,15) -58.2335 estimate D2E/DX2 ! ! D17 D(7,9,14,16) 58.9378 estimate D2E/DX2 ! ! D18 D(10,9,14,12) 58.2335 estimate D2E/DX2 ! ! D19 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D20 D(10,9,14,16) -62.8287 estimate D2E/DX2 ! ! D21 D(11,9,14,12) -58.9378 estimate D2E/DX2 ! ! D22 D(11,9,14,15) 62.8287 estimate D2E/DX2 ! ! D23 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D24 D(1,12,14,9) 114.6682 estimate D2E/DX2 ! ! D25 D(1,12,14,15) -6.773 estimate D2E/DX2 ! ! D26 D(1,12,14,16) -125.2221 estimate D2E/DX2 ! ! D27 D(13,12,14,9) -64.3071 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 174.2517 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 55.8026 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956380 -0.219000 0.146430 2 1 0 3.873040 0.274480 0.407880 3 1 0 2.975050 -1.293460 0.153530 4 6 0 -2.956380 0.219000 -0.146430 5 1 0 -3.873040 -0.274480 -0.407880 6 1 0 -2.975050 1.293460 -0.153530 7 6 0 -1.870270 -0.454180 0.168900 8 1 0 -1.890350 -1.530920 0.165040 9 6 0 -0.543940 0.169480 0.527400 10 1 0 -0.649450 1.246450 0.603030 11 1 0 -0.210240 -0.198290 1.492710 12 6 0 1.870270 0.454180 -0.168900 13 1 0 1.890350 1.530920 -0.165040 14 6 0 0.543940 -0.169480 -0.527400 15 1 0 0.649450 -1.246450 -0.603030 16 1 0 0.210240 0.198290 -1.492710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074646 1.824696 0.000000 4 C 5.936189 6.852103 6.128570 0.000000 5 H 6.852103 7.808238 6.946210 1.073380 0.000000 6 H 6.128570 6.946210 6.495393 1.074646 1.824696 7 C 4.832428 5.794279 4.917495 1.316146 2.091902 8 H 5.021182 6.044428 4.871205 2.072596 2.416183 9 C 3.542357 4.419844 3.829264 2.505268 3.486367 10 H 3.918933 4.629873 4.448617 2.634249 3.704956 11 H 3.440985 4.251299 3.624758 3.225244 4.127245 12 C 1.316146 2.091902 2.092545 4.832428 5.794279 13 H 2.072596 2.416183 3.042233 5.021182 6.044428 14 C 2.505268 3.486367 2.763565 3.542357 4.419844 15 H 2.634249 3.704956 2.446019 3.918933 4.629873 16 H 3.225244 4.127245 3.546773 3.440985 4.251299 6 7 8 9 10 6 H 0.000000 7 C 2.092545 0.000000 8 H 3.042233 1.076934 0.000000 9 C 2.763565 1.508849 2.198974 0.000000 10 H 2.446019 2.137993 3.073345 1.084766 0.000000 11 H 3.546773 2.138610 2.522178 1.085557 1.752629 12 C 4.917495 3.864048 4.265490 2.528695 2.751828 13 H 4.871205 4.265490 4.876219 2.873806 2.668602 14 C 3.829264 2.528695 2.873806 1.552733 2.169541 15 H 4.448617 2.751828 2.668602 2.169541 3.058802 16 H 3.624758 2.741384 3.186029 2.156493 2.495963 11 12 13 14 15 11 H 0.000000 12 C 2.741384 0.000000 13 H 3.186029 1.076934 0.000000 14 C 2.156493 1.508849 2.198974 0.000000 15 H 2.495963 2.137993 3.073345 1.084766 0.000000 16 H 3.040857 2.138610 2.522178 1.085557 1.752629 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 2.956380 -0.219000 0.146430 2 1 0 3.873040 0.274480 0.407880 3 1 0 2.975050 -1.293460 0.153530 4 6 0 -2.956380 0.219000 -0.146430 5 1 0 -3.873040 -0.274480 -0.407880 6 1 0 -2.975050 1.293460 -0.153530 7 6 0 -1.870270 -0.454180 0.168900 8 1 0 -1.890350 -1.530920 0.165040 9 6 0 -0.543940 0.169480 0.527400 10 1 0 -0.649450 1.246450 0.603030 11 1 0 -0.210240 -0.198290 1.492710 12 6 0 1.870270 0.454180 -0.168900 13 1 0 1.890350 1.530920 -0.165040 14 6 0 0.543940 -0.169480 -0.527400 15 1 0 0.649450 -1.246450 -0.603030 16 1 0 0.210240 0.198290 -1.492710 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9073853 1.3638084 1.3465792 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0957631643 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609550450 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18342 -10.18324 -10.18230 -10.18230 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81018 -0.77126 -0.71180 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46004 -0.44104 Alpha occ. eigenvalues -- -0.40210 -0.40158 -0.38039 -0.35149 -0.34128 Alpha occ. eigenvalues -- -0.32614 -0.26174 -0.24780 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19234 Alpha virt. eigenvalues -- 0.19682 0.20901 0.24103 0.29674 0.31577 Alpha virt. eigenvalues -- 0.37758 0.38181 0.48664 0.50989 0.53035 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58119 0.60414 0.60610 Alpha virt. eigenvalues -- 0.65290 0.67157 0.68469 0.69645 0.70107 Alpha virt. eigenvalues -- 0.75214 0.76895 0.79559 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90952 0.91330 0.94481 Alpha virt. eigenvalues -- 0.94557 0.96767 0.97901 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18437 1.19743 1.31249 1.32493 1.34803 Alpha virt. eigenvalues -- 1.37445 1.47140 1.49151 1.60031 1.61917 Alpha virt. eigenvalues -- 1.68263 1.71871 1.75974 1.84571 1.91064 Alpha virt. eigenvalues -- 1.92668 1.95287 2.00601 2.00715 2.02949 Alpha virt. eigenvalues -- 2.10828 2.14558 2.21388 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37026 2.38049 2.43405 2.47897 2.51602 Alpha virt. eigenvalues -- 2.61166 2.64069 2.79178 2.80635 2.87312 Alpha virt. eigenvalues -- 2.94875 4.11923 4.14380 4.19010 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993755 0.366700 0.370515 -0.000002 0.000000 0.000000 2 H 0.366700 0.570543 -0.045748 0.000000 0.000000 0.000000 3 H 0.370515 -0.045748 0.575947 0.000000 0.000000 0.000000 4 C -0.000002 0.000000 0.000000 4.993755 0.366700 0.370515 5 H 0.000000 0.000000 0.000000 0.366700 0.570543 -0.045748 6 H 0.000000 0.000000 0.000000 0.370515 -0.045748 0.575947 7 C -0.000024 0.000002 -0.000013 0.696109 -0.024938 -0.035488 8 H 0.000001 0.000000 0.000000 -0.049094 -0.008986 0.006652 9 C -0.002430 -0.000113 0.000233 -0.032577 0.005339 -0.013610 10 H 0.000078 0.000005 0.000025 -0.007222 0.000047 0.007241 11 H 0.002029 -0.000066 0.000100 0.001489 -0.000224 0.000174 12 C 0.696109 -0.024938 -0.035488 -0.000024 0.000002 -0.000013 13 H -0.049094 -0.008986 0.006652 0.000001 0.000000 0.000000 14 C -0.032577 0.005339 -0.013610 -0.002430 -0.000113 0.000233 15 H -0.007222 0.000047 0.007241 0.000078 0.000005 0.000025 16 H 0.001489 -0.000224 0.000174 0.002029 -0.000066 0.000100 7 8 9 10 11 12 1 C -0.000024 0.000001 -0.002430 0.000078 0.002029 0.696109 2 H 0.000002 0.000000 -0.000113 0.000005 -0.000066 -0.024938 3 H -0.000013 0.000000 0.000233 0.000025 0.000100 -0.035488 4 C 0.696109 -0.049094 -0.032577 -0.007222 0.001489 -0.000024 5 H -0.024938 -0.008986 0.005339 0.000047 -0.000224 0.000002 6 H -0.035488 0.006652 -0.013610 0.007241 0.000174 -0.000013 7 C 4.758290 0.368937 0.389236 -0.037344 -0.031333 0.004243 8 H 0.368937 0.610604 -0.057396 0.005552 -0.002382 0.000007 9 C 0.389236 -0.057396 5.051615 0.369316 0.364678 -0.043163 10 H -0.037344 0.005552 0.369316 0.594891 -0.035778 -0.002162 11 H -0.031333 -0.002382 0.364678 -0.035778 0.592148 0.000362 12 C 0.004243 0.000007 -0.043163 -0.002162 0.000362 4.758290 13 H 0.000007 0.000006 -0.001889 0.003953 -0.000183 0.368937 14 C -0.043163 -0.001889 0.355133 -0.038314 -0.043136 0.389236 15 H -0.002162 0.003953 -0.038314 0.005540 -0.004716 -0.037344 16 H 0.000362 -0.000183 -0.043136 -0.004716 0.006385 -0.031333 13 14 15 16 1 C -0.049094 -0.032577 -0.007222 0.001489 2 H -0.008986 0.005339 0.000047 -0.000224 3 H 0.006652 -0.013610 0.007241 0.000174 4 C 0.000001 -0.002430 0.000078 0.002029 5 H 0.000000 -0.000113 0.000005 -0.000066 6 H 0.000000 0.000233 0.000025 0.000100 7 C 0.000007 -0.043163 -0.002162 0.000362 8 H 0.000006 -0.001889 0.003953 -0.000183 9 C -0.001889 0.355133 -0.038314 -0.043136 10 H 0.003953 -0.038314 0.005540 -0.004716 11 H -0.000183 -0.043136 -0.004716 0.006385 12 C 0.368937 0.389236 -0.037344 -0.031333 13 H 0.610604 -0.057396 0.005552 -0.002382 14 C -0.057396 5.051615 0.369316 0.364678 15 H 0.005552 0.369316 0.594891 -0.035778 16 H -0.002382 0.364678 -0.035778 0.592148 Mulliken charges: 1 1 C -0.339326 2 H 0.137438 3 H 0.133972 4 C -0.339326 5 H 0.137438 6 H 0.133972 7 C -0.042721 8 H 0.124219 9 C -0.302922 10 H 0.138886 11 H 0.150453 12 C -0.042721 13 H 0.124219 14 C -0.302922 15 H 0.138886 16 H 0.150453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067916 4 C -0.067916 7 C 0.081498 9 C -0.013582 12 C 0.081498 14 C -0.013582 Electronic spatial extent (au): = 908.2154 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= -38.4330 YY= -35.6272 ZZ= -40.3330 XY= 0.1190 XZ= 1.2064 YZ= -0.2605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3019 YY= 2.5039 ZZ= -2.2020 XY= 0.1190 XZ= 1.2064 YZ= -0.2605 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= -1014.9868 YYYY= -98.7741 ZZZZ= -86.3290 XXXY= 6.2877 XXXZ= 27.8213 YYYX= -0.9418 YYYZ= -0.2283 ZZZX= -0.1004 ZZZY= -1.1453 XXYY= -182.6443 XXZZ= -209.6678 YYZZ= -33.1615 XXYZ= 1.1716 YYXZ= 0.2582 ZZXY= 0.1622 N-N= 2.130957631643D+02 E-N=-9.683921525750D+02 KE= 2.325015051244D+02 Symmetry AG KE= 1.178149895173D+02 Symmetry AU KE= 1.146865156071D+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 0.010351728 -0.004738242 0.002949919 2 1 0.008665704 0.004420309 0.002532361 3 1 0.000127072 -0.010017744 -0.000026458 4 6 -0.010351728 0.004738242 -0.002949919 5 1 -0.008665704 -0.004420309 -0.002532361 6 1 -0.000127072 0.010017744 0.000026458 7 6 0.019004754 0.001544967 0.007171090 8 1 -0.000425751 -0.010243576 -0.000328529 9 6 -0.003609978 -0.008444577 -0.012465505 10 1 -0.000984549 0.008113829 0.001385884 11 1 0.002851051 -0.002115864 0.007756659 12 6 -0.019004754 -0.001544967 -0.007171090 13 1 0.000425751 0.010243576 0.000328529 14 6 0.003609978 0.008444577 0.012465505 15 1 0.000984549 -0.008113829 -0.001385884 16 1 -0.002851051 0.002115864 -0.007756659 ------------------------------------------------------------------- Cartesian Forces: Max 0.019004754 RMS 0.007191340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022393489 RMS 0.005332541 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09094 0.09094 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27420 0.31466 0.31466 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26416846D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352557 RMS(Int)= 0.00008645 Iteration 2 RMS(Cart)= 0.00008867 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R2 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 R3 2.48715 0.02239 0.00000 0.03536 0.03536 2.52252 R4 2.02839 0.01005 0.00000 0.02699 0.02699 2.05539 R5 2.03079 0.01002 0.00000 0.02702 0.02702 2.05781 R6 2.48715 0.02239 0.00000 0.03536 0.03536 2.52252 R7 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R8 2.85131 -0.00050 0.00000 -0.00158 -0.00158 2.84973 R9 2.04991 0.00825 0.00000 0.02300 0.02300 2.07291 R10 2.05141 0.00849 0.00000 0.02374 0.02374 2.07515 R11 2.93424 0.00011 0.00000 0.00041 0.00041 2.93465 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.85131 -0.00050 0.00000 -0.00158 -0.00158 2.84973 R14 2.04991 0.00825 0.00000 0.02300 0.02300 2.07291 R15 2.05141 0.00849 0.00000 0.02374 0.02374 2.07515 A1 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A2 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A3 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A4 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A5 2.12697 0.00035 0.00000 0.00215 0.00215 2.12912 A6 2.12623 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A7 2.08879 -0.00109 0.00000 -0.00537 -0.00537 2.08342 A8 2.17841 0.00156 0.00000 0.00693 0.00693 2.18534 A9 2.01585 -0.00047 0.00000 -0.00160 -0.00161 2.01424 A10 1.91923 -0.00119 0.00000 -0.00422 -0.00429 1.91495 A11 1.91927 -0.00054 0.00000 -0.00050 -0.00050 1.91876 A12 1.94361 0.00301 0.00000 0.01615 0.01611 1.95972 A13 1.87995 -0.00007 0.00000 -0.00960 -0.00962 1.87033 A14 1.90947 -0.00024 0.00000 0.00233 0.00230 1.91178 A15 1.89098 -0.00107 0.00000 -0.00499 -0.00501 1.88597 A16 2.08879 -0.00109 0.00000 -0.00537 -0.00537 2.08342 A17 2.17841 0.00156 0.00000 0.00693 0.00693 2.18534 A18 2.01585 -0.00047 0.00000 -0.00160 -0.00161 2.01424 A19 1.94361 0.00301 0.00000 0.01615 0.01611 1.95972 A20 1.90947 -0.00024 0.00000 0.00233 0.00230 1.91178 A21 1.89098 -0.00107 0.00000 -0.00499 -0.00501 1.88597 A22 1.91923 -0.00119 0.00000 -0.00422 -0.00429 1.91495 A23 1.91927 -0.00054 0.00000 -0.00050 -0.00050 1.91876 A24 1.87995 -0.00007 0.00000 -0.00960 -0.00962 1.87033 D1 -0.00291 0.00002 0.00000 -0.00017 -0.00016 -0.00308 D2 -3.12593 0.00009 0.00000 0.00317 0.00317 -3.12275 D3 -3.14134 0.00003 0.00000 0.00010 0.00010 -3.14124 D4 0.01884 0.00010 0.00000 0.00344 0.00344 0.02227 D5 0.00291 -0.00002 0.00000 0.00017 0.00016 0.00308 D6 3.12593 -0.00009 0.00000 -0.00317 -0.00317 3.12275 D7 3.14134 -0.00003 0.00000 -0.00010 -0.00010 3.14124 D8 -0.01884 -0.00010 0.00000 -0.00344 -0.00344 -0.02227 D9 0.11821 0.00060 0.00000 -0.00061 -0.00062 0.11759 D10 2.18554 -0.00054 0.00000 -0.01526 -0.01527 2.17027 D11 -2.00134 -0.00029 0.00000 -0.01141 -0.01139 -2.01273 D12 -3.04127 0.00053 0.00000 -0.00386 -0.00388 -3.04514 D13 -0.97394 -0.00061 0.00000 -0.01852 -0.01853 -0.99247 D14 1.12237 -0.00036 0.00000 -0.01467 -0.01465 1.10772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01637 0.00032 0.00000 0.00686 0.00690 -1.00946 D17 1.02866 -0.00050 0.00000 -0.00616 -0.00613 1.02252 D18 1.01637 -0.00032 0.00000 -0.00686 -0.00690 1.00946 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09657 -0.00082 0.00000 -0.01302 -0.01304 -1.10960 D21 -1.02866 0.00050 0.00000 0.00616 0.00613 -1.02252 D22 1.09657 0.00082 0.00000 0.01302 0.01304 1.10960 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.00134 0.00029 0.00000 0.01141 0.01139 2.01273 D25 -0.11821 -0.00060 0.00000 0.00061 0.00062 -0.11759 D26 -2.18554 0.00054 0.00000 0.01526 0.01527 -2.17027 D27 -1.12237 0.00036 0.00000 0.01467 0.01465 -1.10772 D28 3.04127 -0.00053 0.00000 0.00386 0.00388 3.04514 D29 0.97394 0.00061 0.00000 0.01852 0.01853 0.99247 Item Value Threshold Converged? Maximum Force 0.022393 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078125 0.001800 NO RMS Displacement 0.023492 0.001200 NO Predicted change in Energy=-2.158994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986694 -0.224055 0.145429 2 1 0 3.914382 0.279145 0.408482 3 1 0 3.011244 -1.312718 0.148351 4 6 0 -2.986694 0.224055 -0.145429 5 1 0 -3.914382 -0.279145 -0.408482 6 1 0 -3.011244 1.312718 -0.148351 7 6 0 -1.879405 -0.452487 0.167699 8 1 0 -1.898242 -1.543965 0.158594 9 6 0 -0.551276 0.168787 0.520112 10 1 0 -0.661003 1.257429 0.598162 11 1 0 -0.216527 -0.194289 1.500924 12 6 0 1.879405 0.452487 -0.167699 13 1 0 1.898242 1.543965 -0.158594 14 6 0 0.551276 -0.168787 -0.520112 15 1 0 0.661003 -1.257429 -0.598162 16 1 0 0.216527 0.194289 -1.500924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087664 0.000000 3 H 1.088944 1.848609 0.000000 4 C 5.997229 6.923489 6.198648 0.000000 5 H 6.923489 7.891050 7.024431 1.087664 0.000000 6 H 6.198648 7.024431 6.576573 1.088944 1.848609 7 C 4.871509 5.844761 4.965765 1.334858 2.122066 8 H 5.060132 6.096948 4.914940 2.098345 2.446664 9 C 3.579377 4.468416 3.876160 2.525323 3.517586 10 H 3.963011 4.682645 4.504818 2.651344 3.736157 11 H 3.478344 4.299067 3.674077 3.249509 4.162591 12 C 1.334858 2.122066 2.120589 4.871509 5.844761 13 H 2.098345 2.446664 3.081173 5.060132 6.096948 14 C 2.525323 3.517586 2.794077 3.579377 4.468416 15 H 2.651344 3.736157 2.466570 3.963011 4.682645 16 H 3.249509 4.162591 3.577935 3.478344 4.299067 6 7 8 9 10 6 H 0.000000 7 C 2.120589 0.000000 8 H 3.081173 1.091678 0.000000 9 C 2.794077 1.508013 2.208740 0.000000 10 H 2.466570 2.143272 3.093831 1.096938 0.000000 11 H 3.577935 2.146933 2.540008 1.098122 1.766359 12 C 4.965765 3.880738 4.285196 2.542004 2.772751 13 H 4.914940 4.285196 4.904000 2.889965 2.684123 14 C 3.876160 2.542004 2.889965 1.552947 2.180424 15 H 4.504818 2.772751 2.684123 2.180424 3.082759 16 H 3.674077 2.756003 3.201215 2.162119 2.511272 11 12 13 14 15 11 H 0.000000 12 C 2.756003 0.000000 13 H 3.201215 1.091678 0.000000 14 C 2.162119 1.508013 2.208740 0.000000 15 H 2.511272 2.143272 3.093831 1.096938 0.000000 16 H 3.057715 2.146933 2.540008 1.098122 1.766359 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 2.986694 -0.224055 0.145429 2 1 0 3.914382 0.279145 0.408482 3 1 0 3.011244 -1.312718 0.148351 4 6 0 -2.986694 0.224055 -0.145429 5 1 0 -3.914382 -0.279145 -0.408482 6 1 0 -3.011244 1.312718 -0.148351 7 6 0 -1.879405 -0.452487 0.167699 8 1 0 -1.898242 -1.543965 0.158594 9 6 0 -0.551276 0.168787 0.520112 10 1 0 -0.661003 1.257429 0.598162 11 1 0 -0.216527 -0.194289 1.500924 12 6 0 1.879405 0.452487 -0.167699 13 1 0 1.898242 1.543965 -0.158594 14 6 0 0.551276 -0.168787 -0.520112 15 1 0 0.661003 -1.257429 -0.598162 16 1 0 0.216527 0.194289 -1.500924 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8639540 1.3408342 1.3227219 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4192172532 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000097 0.000314 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612707 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 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 -0.000548145 0.000956365 -0.000243681 2 1 -0.000530331 0.000031772 -0.000318731 3 1 -0.000347777 0.000287576 -0.000044917 4 6 0.000548145 -0.000956365 0.000243681 5 1 0.000530331 -0.000031772 0.000318731 6 1 0.000347777 -0.000287576 0.000044917 7 6 0.000949818 0.001776706 0.000351643 8 1 -0.000667542 0.000006026 -0.000374097 9 6 -0.001046223 -0.001709195 -0.002947500 10 1 0.000186802 0.000438895 0.000371892 11 1 -0.000041638 0.000277375 0.000763690 12 6 -0.000949818 -0.001776706 -0.000351643 13 1 0.000667542 -0.000006026 0.000374097 14 6 0.001046223 0.001709195 0.002947500 15 1 -0.000186802 -0.000438895 -0.000371892 16 1 0.000041638 -0.000277375 -0.000763690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947500 RMS 0.000921129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970678 RMS 0.000579933 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3627D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12788 0.12805 0.15911 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21841 0.21956 Eigenvalues --- 0.22001 0.22006 0.27329 0.30866 0.31466 Eigenvalues --- 0.34863 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37727 Eigenvalues --- 0.62902 0.67091 RFO step: Lambda=-9.74789617D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01854. Iteration 1 RMS(Cart)= 0.00874050 RMS(Int)= 0.00003327 Iteration 2 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 ClnCor: largest displacement from symmetrization is 2.35D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R3 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R4 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R5 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R6 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R7 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06356 R8 2.84973 -0.00185 0.00003 -0.00581 -0.00578 2.84395 R9 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R10 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.93465 -0.00151 -0.00001 -0.00540 -0.00541 2.92924 R12 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06356 R13 2.84973 -0.00185 0.00003 -0.00581 -0.00578 2.84395 R14 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R15 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A3 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A4 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A5 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A6 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A7 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A8 2.18534 -0.00001 -0.00013 0.00023 0.00010 2.18544 A9 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A10 1.91495 0.00003 0.00008 0.00119 0.00126 1.91621 A11 1.91876 -0.00021 0.00001 -0.00108 -0.00107 1.91769 A12 1.95972 0.00036 -0.00030 0.00335 0.00304 1.96276 A13 1.87033 -0.00024 0.00018 -0.00538 -0.00520 1.86513 A14 1.91178 -0.00009 -0.00004 0.00033 0.00029 1.91206 A15 1.88597 0.00012 0.00009 0.00117 0.00126 1.88723 A16 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A17 2.18534 -0.00001 -0.00013 0.00023 0.00010 2.18544 A18 2.01424 0.00077 0.00003 0.00468 0.00471 2.01895 A19 1.95972 0.00036 -0.00030 0.00335 0.00304 1.96276 A20 1.91178 -0.00009 -0.00004 0.00033 0.00029 1.91206 A21 1.88597 0.00012 0.00009 0.00117 0.00126 1.88723 A22 1.91495 0.00003 0.00008 0.00119 0.00126 1.91621 A23 1.91876 -0.00021 0.00001 -0.00108 -0.00107 1.91769 A24 1.87033 -0.00024 0.00018 -0.00538 -0.00520 1.86513 D1 -0.00308 -0.00010 0.00000 -0.00249 -0.00249 -0.00557 D2 -3.12275 -0.00017 -0.00006 -0.00579 -0.00584 -3.12860 D3 -3.14124 -0.00001 0.00000 0.00033 0.00032 -3.14091 D4 0.02227 -0.00008 -0.00006 -0.00297 -0.00303 0.01924 D5 0.00308 0.00010 0.00000 0.00249 0.00249 0.00557 D6 3.12275 0.00017 0.00006 0.00579 0.00584 3.12860 D7 3.14124 0.00001 0.00000 -0.00033 -0.00032 3.14091 D8 -0.02227 0.00008 0.00006 0.00297 0.00303 -0.01924 D9 0.11759 0.00005 0.00001 -0.01382 -0.01381 0.10379 D10 2.17027 -0.00035 0.00028 -0.02031 -0.02003 2.15024 D11 -2.01273 -0.00010 0.00021 -0.01736 -0.01715 -2.02989 D12 -3.04514 0.00010 0.00007 -0.01073 -0.01066 -3.05580 D13 -0.99247 -0.00030 0.00034 -0.01723 -0.01688 -1.00934 D14 1.10772 -0.00005 0.00027 -0.01428 -0.01400 1.09371 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00946 0.00022 -0.00013 0.00401 0.00389 -1.00558 D17 1.02252 -0.00005 0.00011 -0.00156 -0.00145 1.02107 D18 1.00946 -0.00022 0.00013 -0.00401 -0.00389 1.00558 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10960 -0.00027 0.00024 -0.00558 -0.00534 -1.11494 D21 -1.02252 0.00005 -0.00011 0.00156 0.00145 -1.02107 D22 1.10960 0.00027 -0.00024 0.00558 0.00534 1.11494 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.01273 0.00010 -0.00021 0.01736 0.01715 2.02989 D25 -0.11759 -0.00005 -0.00001 0.01382 0.01381 -0.10379 D26 -2.17027 0.00035 -0.00028 0.02031 0.02003 -2.15024 D27 -1.10772 0.00005 -0.00027 0.01428 0.01400 -1.09371 D28 3.04514 -0.00010 -0.00007 0.01073 0.01066 3.05580 D29 0.99247 0.00030 -0.00034 0.01723 0.01688 1.00934 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025165 0.001800 NO RMS Displacement 0.008742 0.001200 NO Predicted change in Energy=-5.034414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987721 -0.223942 0.142781 2 1 0 3.914928 0.281284 0.401803 3 1 0 3.013651 -1.312437 0.139091 4 6 0 -2.987721 0.223942 -0.142781 5 1 0 -3.914928 -0.281284 -0.401803 6 1 0 -3.013651 1.312437 -0.139091 7 6 0 -1.878207 -0.450545 0.161454 8 1 0 -1.899105 -1.542212 0.145277 9 6 0 -0.553897 0.171163 0.514386 10 1 0 -0.662797 1.261091 0.588056 11 1 0 -0.225564 -0.183946 1.501494 12 6 0 1.878207 0.450545 -0.161454 13 1 0 1.899105 1.542212 -0.145277 14 6 0 0.553897 -0.171163 -0.514386 15 1 0 0.662797 -1.261091 -0.588056 16 1 0 0.225564 0.183946 -1.501494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087225 0.000000 3 H 1.088810 1.849665 0.000000 4 C 5.999005 6.924336 6.201321 0.000000 5 H 6.924336 7.891066 7.025743 1.087225 0.000000 6 H 6.201321 7.025743 6.579949 1.088810 1.849665 7 C 4.871238 5.844122 4.967257 1.333609 2.119938 8 H 5.061513 6.098682 4.918131 2.094603 2.439832 9 C 3.582912 4.471599 3.881922 2.521538 3.512925 10 H 3.966090 4.685112 4.510087 2.648599 3.732975 11 H 3.488969 4.309227 3.690820 3.240297 4.152520 12 C 1.333609 2.119938 2.118411 4.871238 5.844122 13 H 2.094603 2.439832 3.077678 5.061513 6.098682 14 C 2.521538 3.512925 2.789253 3.582912 4.471599 15 H 2.648599 3.732975 2.461280 3.966090 4.685112 16 H 3.240297 4.152520 3.564283 3.488969 4.309227 6 7 8 9 10 6 H 0.000000 7 C 2.118411 0.000000 8 H 3.077678 1.091986 0.000000 9 C 2.789253 1.504952 2.209407 0.000000 10 H 2.461280 2.142175 3.095645 1.097829 0.000000 11 H 3.564283 2.144298 2.546556 1.099221 1.764561 12 C 4.967257 3.876453 4.281735 2.539674 2.770460 13 H 4.918131 4.281735 4.901478 2.886546 2.679579 14 C 3.881922 2.539674 2.886546 1.550086 2.178778 15 H 4.510087 2.770460 2.679579 2.178778 3.082506 16 H 3.690820 2.755690 3.194636 2.161365 2.513095 11 12 13 14 15 11 H 0.000000 12 C 2.755690 0.000000 13 H 3.194636 1.091986 0.000000 14 C 2.161365 1.504952 2.209407 0.000000 15 H 2.513095 2.142175 3.095645 1.097829 0.000000 16 H 3.058889 2.144298 2.546556 1.099221 1.764561 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 2.987721 -0.223942 0.142781 2 1 0 3.914928 0.281284 0.401803 3 1 0 3.013651 -1.312437 0.139091 4 6 0 -2.987721 0.223942 -0.142781 5 1 0 -3.914928 -0.281284 -0.401803 6 1 0 -3.013651 1.312437 -0.139091 7 6 0 -1.878207 -0.450545 0.161454 8 1 0 -1.899105 -1.542212 0.145277 9 6 0 -0.553897 0.171163 0.514386 10 1 0 -0.662797 1.261091 0.588056 11 1 0 -0.225564 -0.183946 1.501494 12 6 0 1.878207 0.450545 -0.161454 13 1 0 1.899105 1.542212 -0.145277 14 6 0 0.553897 -0.171163 -0.514386 15 1 0 0.662797 -1.261091 -0.588056 16 1 0 0.225564 0.183946 -1.501494 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0030354 1.3411202 1.3222609 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5716877507 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000183 0.000076 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679233 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 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 0.000276640 0.000056538 -0.000120784 2 1 -0.000229973 -0.000049245 -0.000101964 3 1 -0.000071155 0.000188941 0.000048248 4 6 -0.000276640 -0.000056538 0.000120784 5 1 0.000229973 0.000049245 0.000101964 6 1 0.000071155 -0.000188941 -0.000048248 7 6 0.000292233 0.000290978 0.000186715 8 1 -0.000115285 0.000135021 -0.000177926 9 6 -0.000126063 -0.000547688 -0.000950716 10 1 0.000020662 -0.000013884 0.000094708 11 1 -0.000044511 0.000183583 0.000192056 12 6 -0.000292233 -0.000290978 -0.000186715 13 1 0.000115285 -0.000135021 0.000177926 14 6 0.000126063 0.000547688 0.000950716 15 1 -0.000020662 0.000013884 -0.000094708 16 1 0.000044511 -0.000183583 -0.000192056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950716 RMS 0.000271807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400525 RMS 0.000140235 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.65D-05 DEPred=-5.03D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6554D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00649 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04060 0.04988 0.05406 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15543 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21303 0.21948 Eigenvalues --- 0.22000 0.22039 0.27175 0.31466 0.31851 Eigenvalues --- 0.35056 0.35331 0.35425 0.35479 0.36367 Eigenvalues --- 0.36430 0.36649 0.36713 0.36806 0.37322 Eigenvalues --- 0.62902 0.68169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.61946221D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50231 -0.50231 Iteration 1 RMS(Cart)= 0.01127023 RMS(Int)= 0.00004514 Iteration 2 RMS(Cart)= 0.00006368 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 2.10D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 -0.00024 -0.00042 -0.00040 -0.00081 2.05374 R2 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00119 0.00086 -0.00033 2.51983 R4 2.05456 -0.00024 -0.00042 -0.00040 -0.00081 2.05374 R5 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R6 2.52016 -0.00016 -0.00119 0.00086 -0.00033 2.51983 R7 2.06356 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R8 2.84395 -0.00031 -0.00291 0.00053 -0.00237 2.84157 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R11 2.92924 -0.00040 -0.00272 -0.00030 -0.00301 2.92622 R12 2.06356 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R13 2.84395 -0.00031 -0.00291 0.00053 -0.00237 2.84157 R14 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R15 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A3 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A4 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A5 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A6 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A7 2.07866 -0.00024 -0.00239 -0.00045 -0.00284 2.07582 A8 2.18544 0.00015 0.00005 0.00106 0.00111 2.18655 A9 2.01895 0.00009 0.00237 -0.00061 0.00176 2.02071 A10 1.91621 -0.00012 0.00063 -0.00104 -0.00042 1.91579 A11 1.91769 -0.00010 -0.00054 -0.00010 -0.00065 1.91705 A12 1.96276 0.00033 0.00153 0.00214 0.00366 1.96642 A13 1.86513 -0.00006 -0.00261 -0.00135 -0.00397 1.86116 A14 1.91206 -0.00003 0.00014 0.00038 0.00052 1.91259 A15 1.88723 -0.00004 0.00063 -0.00018 0.00045 1.88768 A16 2.07866 -0.00024 -0.00239 -0.00045 -0.00284 2.07582 A17 2.18544 0.00015 0.00005 0.00106 0.00111 2.18655 A18 2.01895 0.00009 0.00237 -0.00061 0.00176 2.02071 A19 1.96276 0.00033 0.00153 0.00214 0.00366 1.96642 A20 1.91206 -0.00003 0.00014 0.00038 0.00052 1.91259 A21 1.88723 -0.00004 0.00063 -0.00018 0.00045 1.88768 A22 1.91621 -0.00012 0.00063 -0.00104 -0.00042 1.91579 A23 1.91769 -0.00010 -0.00054 -0.00010 -0.00065 1.91705 A24 1.86513 -0.00006 -0.00261 -0.00135 -0.00397 1.86116 D1 -0.00557 -0.00002 -0.00125 0.00036 -0.00090 -0.00646 D2 -3.12860 -0.00004 -0.00294 0.00003 -0.00290 -3.13150 D3 -3.14091 -0.00005 0.00016 -0.00201 -0.00185 3.14042 D4 0.01924 -0.00007 -0.00152 -0.00233 -0.00385 0.01539 D5 0.00557 0.00002 0.00125 -0.00036 0.00090 0.00646 D6 3.12860 0.00004 0.00294 -0.00003 0.00290 3.13150 D7 3.14091 0.00005 -0.00016 0.00201 0.00185 -3.14042 D8 -0.01924 0.00007 0.00152 0.00233 0.00385 -0.01539 D9 0.10379 0.00002 -0.00694 -0.01137 -0.01831 0.08548 D10 2.15024 -0.00019 -0.01006 -0.01369 -0.02376 2.12649 D11 -2.02989 -0.00009 -0.00862 -0.01258 -0.02120 -2.05109 D12 -3.05580 0.00003 -0.00535 -0.01105 -0.01640 -3.07220 D13 -1.00934 -0.00017 -0.00848 -0.01338 -0.02185 -1.03119 D14 1.09371 -0.00007 -0.00703 -0.01226 -0.01929 1.07442 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00558 0.00006 0.00195 0.00040 0.00235 -1.00323 D17 1.02107 -0.00006 -0.00073 -0.00111 -0.00184 1.01924 D18 1.00558 -0.00006 -0.00195 -0.00040 -0.00235 1.00323 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11494 -0.00011 -0.00268 -0.00150 -0.00419 -1.11913 D21 -1.02107 0.00006 0.00073 0.00111 0.00184 -1.01924 D22 1.11494 0.00011 0.00268 0.00150 0.00419 1.11913 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.02989 0.00009 0.00862 0.01258 0.02120 2.05109 D25 -0.10379 -0.00002 0.00694 0.01137 0.01831 -0.08548 D26 -2.15024 0.00019 0.01006 0.01369 0.02376 -2.12649 D27 -1.09371 0.00007 0.00703 0.01226 0.01929 -1.07442 D28 3.05580 -0.00003 0.00535 0.01105 0.01640 3.07220 D29 1.00934 0.00017 0.00848 0.01338 0.02185 1.03119 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.030861 0.001800 NO RMS Displacement 0.011263 0.001200 NO Predicted change in Energy=-1.621566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993461 -0.224504 0.138447 2 1 0 3.919351 0.283006 0.395901 3 1 0 3.022952 -1.312582 0.127326 4 6 0 -2.993461 0.224504 -0.138447 5 1 0 -3.919351 -0.283006 -0.395901 6 1 0 -3.022952 1.312582 -0.127326 7 6 0 -1.879779 -0.447680 0.154687 8 1 0 -1.899223 -1.539119 0.128947 9 6 0 -0.557353 0.174644 0.508245 10 1 0 -0.666145 1.265286 0.574847 11 1 0 -0.235901 -0.170956 1.501567 12 6 0 1.879779 0.447680 -0.154687 13 1 0 1.899223 1.539119 -0.128947 14 6 0 0.557353 -0.174644 -0.508245 15 1 0 0.666145 -1.265286 -0.574847 16 1 0 0.235901 0.170956 -1.501567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.088534 1.849747 0.000000 4 C 6.010118 6.933680 6.215343 0.000000 5 H 6.933680 7.898897 7.037710 1.086794 0.000000 6 H 6.215343 7.037710 6.596157 1.088534 1.849747 7 C 4.878374 5.849957 4.978511 1.333435 2.118991 8 H 5.066228 6.103049 4.927386 2.092659 2.436022 9 C 3.592263 4.479425 3.895578 2.520976 3.511403 10 H 3.975253 4.692939 4.522733 2.647342 3.731342 11 H 3.505673 4.323737 3.716446 3.232673 4.144966 12 C 1.333435 2.118991 2.117758 4.878374 5.849957 13 H 2.092659 2.436022 3.075816 5.066228 6.103049 14 C 2.520976 3.511403 2.788912 3.592263 4.479425 15 H 2.647342 3.731342 2.459639 3.975253 4.692939 16 H 3.232673 4.144966 3.552721 3.505673 4.323737 6 7 8 9 10 6 H 0.000000 7 C 2.117758 0.000000 8 H 3.075816 1.091915 0.000000 9 C 2.788912 1.503695 2.209404 0.000000 10 H 2.459639 2.140957 3.095804 1.098076 0.000000 11 H 3.552721 2.143127 2.553937 1.099754 1.762587 12 C 4.978511 3.877068 4.278864 2.540401 2.771719 13 H 4.927386 4.278864 4.895943 2.881418 2.674215 14 C 3.895578 2.540401 2.881418 1.548491 2.177943 15 H 4.522733 2.771719 2.674215 2.177943 3.082303 16 H 3.716446 2.757170 3.184602 2.160696 2.514506 11 12 13 14 15 11 H 0.000000 12 C 2.757170 0.000000 13 H 3.184602 1.091915 0.000000 14 C 2.160696 1.503695 2.209404 0.000000 15 H 2.514506 2.140957 3.095804 1.098076 0.000000 16 H 3.059136 2.143127 2.553937 1.099754 1.762587 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 2.993461 -0.224504 0.138447 2 1 0 3.919351 0.283006 0.395901 3 1 0 3.022952 -1.312582 0.127326 4 6 0 -2.993461 0.224504 -0.138447 5 1 0 -3.919351 -0.283006 -0.395901 6 1 0 -3.022952 1.312582 -0.127326 7 6 0 -1.879779 -0.447680 0.154687 8 1 0 -1.899223 -1.539119 0.128947 9 6 0 -0.557353 0.174644 0.508245 10 1 0 -0.666145 1.265286 0.574847 11 1 0 -0.235901 -0.170956 1.501567 12 6 0 1.879779 0.447680 -0.154687 13 1 0 1.899223 1.539119 -0.128947 14 6 0 0.557353 -0.174644 -0.508245 15 1 0 0.666145 -1.265286 -0.574847 16 1 0 0.235901 0.170956 -1.501567 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655361 1.3376808 1.3180076 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5522113829 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000100 0.000173 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698295 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 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 0.000032547 -0.000150144 -0.000070565 2 1 0.000038081 0.000000871 -0.000021670 3 1 0.000048072 0.000000960 0.000031078 4 6 -0.000032547 0.000150144 0.000070565 5 1 -0.000038081 -0.000000871 0.000021670 6 1 -0.000048072 -0.000000960 -0.000031078 7 6 -0.000187949 -0.000242458 -0.000138629 8 1 0.000112756 0.000028812 -0.000013965 9 6 0.000321054 0.000217626 0.000245594 10 1 -0.000021444 -0.000064333 -0.000080680 11 1 -0.000065449 0.000002957 -0.000045155 12 6 0.000187949 0.000242458 0.000138629 13 1 -0.000112756 -0.000028812 0.000013965 14 6 -0.000321054 -0.000217626 -0.000245594 15 1 0.000021444 0.000064333 0.000080680 16 1 0.000065449 -0.000002957 0.000045155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321054 RMS 0.000127318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224045 RMS 0.000062805 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.91D-05 DEPred=-1.62D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.6554D-01 2.1545D-01 Trust test= 1.18D+00 RLast= 7.18D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04029 Eigenvalues --- 0.04031 0.05394 0.05427 0.09190 0.09333 Eigenvalues --- 0.12841 0.12907 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16892 0.21793 0.21943 Eigenvalues --- 0.22000 0.22048 0.27209 0.31466 0.33664 Eigenvalues --- 0.35282 0.35331 0.35425 0.35808 0.36367 Eigenvalues --- 0.36521 0.36649 0.36752 0.36806 0.37486 Eigenvalues --- 0.62902 0.69586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.79206273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36504 -0.48702 0.12198 Iteration 1 RMS(Cart)= 0.00605895 RMS(Int)= 0.00001227 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R4 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R5 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R7 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R8 2.84157 0.00022 -0.00016 0.00035 0.00019 2.84176 R9 2.07506 -0.00007 -0.00003 0.00001 -0.00003 2.07503 R10 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.92622 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R12 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R13 2.84157 0.00022 -0.00016 0.00035 0.00019 2.84176 R14 2.07506 -0.00007 -0.00003 0.00001 -0.00003 2.07503 R15 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07832 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A2 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A3 2.12265 0.00007 0.00003 0.00032 0.00035 2.12301 A4 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A5 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A6 2.12265 0.00007 0.00003 0.00032 0.00035 2.12301 A7 2.07582 0.00011 -0.00046 0.00065 0.00020 2.07601 A8 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18666 A9 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A10 1.91579 -0.00001 -0.00031 0.00008 -0.00022 1.91557 A11 1.91705 -0.00002 -0.00011 -0.00046 -0.00057 1.91648 A12 1.96642 -0.00004 0.00096 -0.00075 0.00022 1.96664 A13 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A14 1.91259 0.00002 0.00016 0.00013 0.00028 1.91287 A15 1.88768 0.00003 0.00001 0.00041 0.00042 1.88810 A16 2.07582 0.00011 -0.00046 0.00065 0.00020 2.07601 A17 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18666 A18 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A19 1.96642 -0.00004 0.00096 -0.00075 0.00022 1.96664 A20 1.91259 0.00002 0.00016 0.00013 0.00028 1.91287 A21 1.88768 0.00003 0.00001 0.00041 0.00042 1.88810 A22 1.91579 -0.00001 -0.00031 0.00008 -0.00022 1.91557 A23 1.91705 -0.00002 -0.00011 -0.00046 -0.00057 1.91648 A24 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 D1 -0.00646 -0.00001 -0.00002 -0.00033 -0.00035 -0.00682 D2 -3.13150 -0.00003 -0.00035 -0.00228 -0.00262 -3.13413 D3 3.14042 0.00000 -0.00071 0.00083 0.00012 3.14054 D4 0.01539 -0.00003 -0.00104 -0.00112 -0.00216 0.01323 D5 0.00646 0.00001 0.00002 0.00033 0.00035 0.00682 D6 3.13150 0.00003 0.00035 0.00228 0.00262 3.13413 D7 -3.14042 0.00000 0.00071 -0.00083 -0.00012 -3.14054 D8 -0.01539 0.00003 0.00104 0.00112 0.00216 -0.01323 D9 0.08548 -0.00005 -0.00500 -0.00655 -0.01155 0.07393 D10 2.12649 -0.00004 -0.00623 -0.00595 -0.01218 2.11431 D11 -2.05109 -0.00005 -0.00565 -0.00626 -0.01190 -2.06299 D12 -3.07220 -0.00003 -0.00469 -0.00465 -0.00934 -3.08154 D13 -1.03119 -0.00002 -0.00592 -0.00405 -0.00997 -1.04116 D14 1.07442 -0.00002 -0.00534 -0.00436 -0.00969 1.06473 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00323 -0.00002 0.00038 -0.00032 0.00007 -1.00316 D17 1.01924 0.00003 -0.00049 0.00078 0.00029 1.01952 D18 1.00323 0.00002 -0.00038 0.00032 -0.00007 1.00316 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11913 0.00005 -0.00088 0.00110 0.00022 -1.11891 D21 -1.01924 -0.00003 0.00049 -0.00078 -0.00029 -1.01952 D22 1.11913 -0.00005 0.00088 -0.00110 -0.00022 1.11891 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.05109 0.00005 0.00565 0.00626 0.01190 2.06299 D25 -0.08548 0.00005 0.00500 0.00655 0.01155 -0.07393 D26 -2.12649 0.00004 0.00623 0.00595 0.01218 -2.11431 D27 -1.07442 0.00002 0.00534 0.00436 0.00969 -1.06473 D28 3.07220 0.00003 0.00469 0.00465 0.00934 3.08154 D29 1.03119 0.00002 0.00592 0.00405 0.00997 1.04116 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015990 0.001800 NO RMS Displacement 0.006057 0.001200 NO Predicted change in Energy=-2.416308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996419 -0.224970 0.136455 2 1 0 3.922012 0.283581 0.392883 3 1 0 3.028375 -1.312900 0.120762 4 6 0 -2.996419 0.224970 -0.136455 5 1 0 -3.922012 -0.283581 -0.392883 6 1 0 -3.028375 1.312900 -0.120762 7 6 0 -1.880513 -0.446282 0.150605 8 1 0 -1.897719 -1.537629 0.120485 9 6 0 -0.558795 0.177015 0.505518 10 1 0 -0.667578 1.267928 0.567259 11 1 0 -0.241223 -0.164477 1.501554 12 6 0 1.880513 0.446282 -0.150605 13 1 0 1.897719 1.537629 -0.120485 14 6 0 0.558795 -0.177015 -0.505518 15 1 0 0.667578 -1.267928 -0.567259 16 1 0 0.241223 0.164477 -1.501554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 H 1.088512 1.849700 0.000000 4 C 6.015899 6.938900 6.223291 0.000000 5 H 6.938900 7.903658 7.044942 1.086785 0.000000 6 H 6.223291 7.044942 6.605860 1.088512 1.849700 7 C 4.881972 5.853264 4.984887 1.333503 2.118860 8 H 5.067141 6.104119 4.931217 2.092825 2.435969 9 C 3.596852 4.483489 3.903290 2.521199 3.511482 10 H 3.979851 4.697199 4.529912 2.646975 3.731005 11 H 3.514183 4.331562 3.730379 3.228909 4.141411 12 C 1.333503 2.118860 2.118006 4.881972 5.853264 13 H 2.092825 2.435969 3.076053 5.067141 6.104119 14 C 2.521199 3.511482 2.789496 3.596852 4.483489 15 H 2.646975 3.731005 2.459422 3.979851 4.697199 16 H 3.228909 4.141411 3.547220 3.514183 4.331562 6 7 8 9 10 6 H 0.000000 7 C 2.118006 0.000000 8 H 3.076053 1.091897 0.000000 9 C 2.789496 1.503796 2.209292 0.000000 10 H 2.459422 2.140872 3.095804 1.098060 0.000000 11 H 3.547220 2.142837 2.556731 1.099799 1.762518 12 C 4.984887 3.877204 4.276029 2.540319 2.771858 13 H 4.931217 4.276029 4.890871 2.877083 2.669546 14 C 3.903290 2.540319 2.877083 1.548075 2.177774 15 H 4.529912 2.771858 2.669546 2.177774 3.082262 16 H 3.730379 2.757611 3.178560 2.160676 2.514659 11 12 13 14 15 11 H 0.000000 12 C 2.757611 0.000000 13 H 3.178560 1.091897 0.000000 14 C 2.160676 1.503796 2.209292 0.000000 15 H 2.514659 2.140872 3.095804 1.098060 0.000000 16 H 3.059349 2.142837 2.556731 1.099799 1.762518 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 2.996419 -0.224970 0.136455 2 1 0 3.922012 0.283581 0.392883 3 1 0 3.028375 -1.312900 0.120762 4 6 0 -2.996419 0.224970 -0.136455 5 1 0 -3.922012 -0.283581 -0.392883 6 1 0 -3.028375 1.312900 -0.120762 7 6 0 -1.880513 -0.446282 0.150605 8 1 0 -1.897719 -1.537629 0.120485 9 6 0 -0.558795 0.177015 0.505518 10 1 0 -0.667578 1.267928 0.567259 11 1 0 -0.241223 -0.164477 1.501554 12 6 0 1.880513 0.446282 -0.150605 13 1 0 1.897719 1.537629 -0.120485 14 6 0 0.558795 -0.177015 -0.505518 15 1 0 0.667578 -1.267928 -0.567259 16 1 0 0.241223 0.164477 -1.501554 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390435 1.3359577 1.3158052 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194649015 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 0.000084 0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611701913 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 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 -0.000030436 -0.000045892 -0.000065725 2 1 0.000042935 -0.000006001 0.000021166 3 1 0.000024970 -0.000005031 0.000021169 4 6 0.000030436 0.000045892 0.000065725 5 1 -0.000042935 0.000006001 -0.000021166 6 1 -0.000024970 0.000005031 -0.000021169 7 6 -0.000226479 -0.000127836 -0.000048680 8 1 0.000081305 0.000014996 -0.000003814 9 6 0.000182724 0.000185206 0.000220811 10 1 -0.000015114 -0.000050224 -0.000058970 11 1 -0.000032232 -0.000013931 -0.000053022 12 6 0.000226479 0.000127836 0.000048680 13 1 -0.000081305 -0.000014996 0.000003814 14 6 -0.000182724 -0.000185206 -0.000220811 15 1 0.000015114 0.000050224 0.000058970 16 1 0.000032232 0.000013931 0.000053022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226479 RMS 0.000094505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195377 RMS 0.000046163 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.62D-06 DEPred=-2.42D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.6554D-01 1.1361D-01 Trust test= 1.50D+00 RLast= 3.79D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03143 0.03198 0.03198 0.03294 0.04027 Eigenvalues --- 0.04029 0.05339 0.05392 0.09195 0.09337 Eigenvalues --- 0.12843 0.12904 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16180 0.21776 0.21943 Eigenvalues --- 0.22000 0.22077 0.27535 0.31466 0.32557 Eigenvalues --- 0.35116 0.35331 0.35425 0.35452 0.36367 Eigenvalues --- 0.36417 0.36649 0.36707 0.36806 0.37809 Eigenvalues --- 0.62902 0.68512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.22075277D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51102 -0.46459 -0.15429 0.10786 Iteration 1 RMS(Cart)= 0.00307781 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.65D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R7 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R8 2.84176 0.00020 0.00061 0.00013 0.00074 2.84251 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.84176 0.00020 0.00061 0.00013 0.00074 2.84251 R14 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R15 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 A1 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 A2 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A3 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A4 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 A5 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A6 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A7 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A8 2.18666 0.00000 0.00010 -0.00010 0.00000 2.18667 A9 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A10 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A11 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A12 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A13 1.86102 0.00003 0.00031 0.00024 0.00055 1.86157 A14 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A15 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A16 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A17 2.18666 0.00000 0.00010 -0.00010 0.00000 2.18667 A18 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A19 1.96664 -0.00001 -0.00005 -0.00010 -0.00014 1.96650 A20 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A21 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A22 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A23 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A24 1.86102 0.00003 0.00031 0.00024 0.00055 1.86157 D1 -0.00682 0.00001 0.00005 0.00006 0.00011 -0.00671 D2 -3.13413 0.00002 -0.00085 0.00099 0.00014 -3.13398 D3 3.14054 -0.00002 -0.00006 -0.00074 -0.00080 3.13974 D4 0.01323 -0.00001 -0.00095 0.00019 -0.00077 0.01246 D5 0.00682 -0.00001 -0.00005 -0.00006 -0.00011 0.00671 D6 3.13413 -0.00002 0.00085 -0.00099 -0.00014 3.13398 D7 -3.14054 0.00002 0.00006 0.00074 0.00080 -3.13974 D8 -0.01323 0.00001 0.00095 -0.00019 0.00077 -0.01246 D9 0.07393 -0.00002 -0.00526 -0.00056 -0.00582 0.06811 D10 2.11431 0.00000 -0.00517 -0.00036 -0.00553 2.10878 D11 -2.06299 -0.00001 -0.00522 -0.00050 -0.00571 -2.06870 D12 -3.08154 -0.00003 -0.00438 -0.00146 -0.00585 -3.08738 D13 -1.04116 -0.00001 -0.00429 -0.00126 -0.00555 -1.04672 D14 1.06473 -0.00002 -0.00434 -0.00140 -0.00574 1.05899 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00316 -0.00002 -0.00027 -0.00001 -0.00029 -1.00345 D17 1.01952 0.00002 0.00022 0.00030 0.00052 1.02004 D18 1.00316 0.00002 0.00027 0.00001 0.00029 1.00345 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11891 0.00003 0.00049 0.00031 0.00081 -1.11810 D21 -1.01952 -0.00002 -0.00022 -0.00030 -0.00052 -1.02004 D22 1.11891 -0.00003 -0.00049 -0.00031 -0.00081 1.11810 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.06299 0.00001 0.00522 0.00050 0.00571 2.06870 D25 -0.07393 0.00002 0.00526 0.00056 0.00582 -0.06811 D26 -2.11431 0.00000 0.00517 0.00036 0.00553 -2.10878 D27 -1.06473 0.00002 0.00434 0.00140 0.00574 -1.05899 D28 3.08154 0.00003 0.00438 0.00146 0.00585 3.08738 D29 1.04116 0.00001 0.00429 0.00126 0.00555 1.04672 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008108 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-7.461862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 6.019107 6.941772 6.227583 0.000000 5 H 6.941772 7.906277 7.048860 1.086846 0.000000 6 H 6.227583 7.048860 6.611024 1.088507 1.849594 7 C 4.884192 5.855203 4.988495 1.333517 2.118958 8 H 5.067306 6.104229 4.932839 2.093181 2.436629 9 C 3.599292 4.485443 3.907330 2.521567 3.511949 10 H 3.982289 4.699329 4.533644 2.646954 3.731097 11 H 3.518494 4.335058 3.737369 3.227247 4.140286 12 C 1.333517 2.118958 2.118139 4.884192 5.855203 13 H 2.093181 2.436629 3.076375 5.067306 6.104229 14 C 2.521567 3.511949 2.789977 3.599292 4.485443 15 H 2.646954 3.731097 2.459485 3.982289 4.699329 16 H 3.227247 4.140286 3.544712 3.518494 4.335058 6 7 8 9 10 6 H 0.000000 7 C 2.118139 0.000000 8 H 3.076375 1.091866 0.000000 9 C 2.789977 1.504190 2.209212 0.000000 10 H 2.459485 2.140993 3.095721 1.097967 0.000000 11 H 3.544712 2.142811 2.558072 1.099721 1.762742 12 C 4.988495 3.877828 4.274432 2.540584 2.772200 13 H 4.932839 4.274432 4.887570 2.874357 2.666617 14 C 3.907330 2.540584 2.874357 1.548146 2.177847 15 H 4.533644 2.772200 2.666617 2.177847 3.082262 16 H 3.737369 2.758121 3.174985 2.160807 2.514559 11 12 13 14 15 11 H 0.000000 12 C 2.758121 0.000000 13 H 3.174985 1.091866 0.000000 14 C 2.160807 1.504190 2.209212 0.000000 15 H 2.514559 2.140993 3.095721 1.097967 0.000000 16 H 3.059442 2.142811 2.558072 1.099721 1.762742 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 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705972 1.3349192 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885654836 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000005 0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611702763 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0103 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 -0.000014406 0.000014228 0.000005822 2 1 0.000009245 -0.000006583 -0.000009555 3 1 0.000002816 -0.000005127 -0.000005245 4 6 0.000014406 -0.000014228 -0.000005822 5 1 -0.000009245 0.000006583 0.000009555 6 1 -0.000002816 0.000005127 0.000005245 7 6 -0.000020063 0.000006163 -0.000027196 8 1 0.000008140 -0.000002253 0.000016192 9 6 0.000014690 0.000015460 0.000035511 10 1 -0.000001342 -0.000003959 -0.000008615 11 1 0.000008410 0.000003570 -0.000002293 12 6 0.000020063 -0.000006163 0.000027196 13 1 -0.000008140 0.000002253 -0.000016192 14 6 -0.000014690 -0.000015460 -0.000035511 15 1 0.000001342 0.000003959 0.000008615 16 1 -0.000008410 -0.000003570 0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035511 RMS 0.000013127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015376 RMS 0.000006396 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.49D-07 DEPred=-7.46D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03142 0.03198 0.03198 0.03334 0.04029 Eigenvalues --- 0.04033 0.04855 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14623 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21624 0.21944 Eigenvalues --- 0.22000 0.22058 0.27266 0.30160 0.31466 Eigenvalues --- 0.35055 0.35331 0.35416 0.35425 0.36367 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37865 Eigenvalues --- 0.62902 0.68090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.52738690D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90230 0.20228 -0.13873 0.03040 0.00376 Iteration 1 RMS(Cart)= 0.00007831 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R5 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R6 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R7 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R8 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.84251 0.00001 0.00005 0.00002 0.00007 2.84257 R14 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R15 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A2 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A4 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A5 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A6 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A7 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A8 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A9 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A10 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A11 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A12 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A13 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A14 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A15 1.88827 0.00000 0.00001 -0.00002 -0.00001 1.88825 A16 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A17 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A18 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A19 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A20 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A21 1.88827 0.00000 0.00001 -0.00002 -0.00001 1.88825 A22 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A23 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A24 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 D1 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D2 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D3 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D4 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D5 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D6 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D7 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D8 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 D9 0.06811 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D10 2.10878 0.00000 0.00015 -0.00007 0.00009 2.10886 D11 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D12 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08723 D13 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D14 1.05899 0.00000 0.00026 0.00001 0.00026 1.05926 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D18 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D21 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D22 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D25 -0.06811 0.00001 -0.00004 0.00009 0.00005 -0.06806 D26 -2.10878 0.00000 -0.00015 0.00007 -0.00009 -2.10886 D27 -1.05899 0.00000 -0.00026 -0.00001 -0.00026 -1.05926 D28 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08723 D29 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.573005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3335 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R8 R(7,9) 1.5042 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5481 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5042 -DE/DX = 0.0 ! ! R14 R(14,15) 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4777 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8702 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.6515 -DE/DX = 0.0 ! ! A4 A(5,4,6) 116.4777 -DE/DX = 0.0 ! ! A5 A(5,4,7) 121.8702 -DE/DX = 0.0 ! ! A6 A(6,4,7) 121.6515 -DE/DX = 0.0 ! ! A7 A(4,7,8) 118.9816 -DE/DX = 0.0 ! ! A8 A(4,7,9) 125.2867 -DE/DX = 0.0 ! ! A9 A(8,7,9) 115.727 -DE/DX = 0.0 ! ! A10 A(7,9,10) 109.7419 -DE/DX = 0.0 ! ! A11 A(7,9,11) 109.7815 -DE/DX = 0.0 ! ! A12 A(7,9,14) 112.672 -DE/DX = 0.0 ! ! A13 A(10,9,11) 106.6602 -DE/DX = 0.0 ! ! A14 A(10,9,14) 109.6058 -DE/DX = 0.0 ! ! A15 A(11,9,14) 108.1898 -DE/DX = 0.0 ! ! A16 A(1,12,13) 118.9816 -DE/DX = 0.0 ! ! A17 A(1,12,14) 125.2867 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.727 -DE/DX = 0.0 ! ! A19 A(9,14,12) 112.672 -DE/DX = 0.0 ! ! A20 A(9,14,15) 109.6058 -DE/DX = 0.0 ! ! A21 A(9,14,16) 108.1898 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.7419 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.7815 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6602 -DE/DX = 0.0 ! ! D1 D(2,1,12,13) -0.3842 -DE/DX = 0.0 ! ! D2 D(2,1,12,14) -179.564 -DE/DX = 0.0 ! ! D3 D(3,1,12,13) 179.8938 -DE/DX = 0.0 ! ! D4 D(3,1,12,14) 0.714 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 0.3842 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 179.564 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) -179.8938 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) -0.714 -DE/DX = 0.0 ! ! D9 D(4,7,9,10) 3.9024 -DE/DX = 0.0 ! ! D10 D(4,7,9,11) 120.824 -DE/DX = 0.0 ! ! D11 D(4,7,9,14) -118.5278 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) -176.8941 -DE/DX = 0.0 ! ! D13 D(8,7,9,11) -59.9725 -DE/DX = 0.0 ! ! D14 D(8,7,9,14) 60.6757 -DE/DX = 0.0 ! ! D15 D(7,9,14,12) 180.0 -DE/DX = 0.0 ! ! D16 D(7,9,14,15) -57.4933 -DE/DX = 0.0 ! ! D17 D(7,9,14,16) 58.4441 -DE/DX = 0.0 ! ! D18 D(10,9,14,12) 57.4933 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -64.0626 -DE/DX = 0.0 ! ! D21 D(11,9,14,12) -58.4441 -DE/DX = 0.0 ! ! D22 D(11,9,14,15) 64.0626 -DE/DX = 0.0 ! ! D23 D(11,9,14,16) 180.0 -DE/DX = 0.0 ! ! D24 D(1,12,14,9) 118.5278 -DE/DX = 0.0 ! ! D25 D(1,12,14,15) -3.9024 -DE/DX = 0.0 ! ! D26 D(1,12,14,16) -120.824 -DE/DX = 0.0 ! ! D27 D(13,12,14,9) -60.6757 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 176.8941 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 59.9725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 6.019107 6.941772 6.227583 0.000000 5 H 6.941772 7.906277 7.048860 1.086846 0.000000 6 H 6.227583 7.048860 6.611024 1.088507 1.849594 7 C 4.884192 5.855203 4.988495 1.333517 2.118958 8 H 5.067306 6.104229 4.932839 2.093181 2.436629 9 C 3.599292 4.485443 3.907330 2.521567 3.511949 10 H 3.982289 4.699329 4.533644 2.646954 3.731097 11 H 3.518494 4.335058 3.737369 3.227247 4.140286 12 C 1.333517 2.118958 2.118139 4.884192 5.855203 13 H 2.093181 2.436629 3.076375 5.067306 6.104229 14 C 2.521567 3.511949 2.789977 3.599292 4.485443 15 H 2.646954 3.731097 2.459485 3.982289 4.699329 16 H 3.227247 4.140286 3.544712 3.518494 4.335058 6 7 8 9 10 6 H 0.000000 7 C 2.118139 0.000000 8 H 3.076375 1.091866 0.000000 9 C 2.789977 1.504190 2.209212 0.000000 10 H 2.459485 2.140993 3.095721 1.097967 0.000000 11 H 3.544712 2.142811 2.558072 1.099721 1.762742 12 C 4.988495 3.877828 4.274432 2.540584 2.772200 13 H 4.932839 4.274432 4.887570 2.874357 2.666617 14 C 3.907330 2.540584 2.874357 1.548146 2.177847 15 H 4.533644 2.772200 2.666617 2.177847 3.082262 16 H 3.737369 2.758121 3.174985 2.160807 2.514559 11 12 13 14 15 11 H 0.000000 12 C 2.758121 0.000000 13 H 3.174985 1.091866 0.000000 14 C 2.160807 1.504190 2.209212 0.000000 15 H 2.514559 2.140993 3.095721 1.097967 0.000000 16 H 3.059442 2.142811 2.558072 1.099721 1.762742 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 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705972 1.3349192 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 -0.000001 0.000000 0.000000 2 H 0.365378 0.568443 -0.043775 0.000000 0.000000 0.000000 3 H 0.368722 -0.043775 0.574895 0.000000 0.000000 0.000000 4 C -0.000001 0.000000 0.000000 5.007037 0.365378 0.368722 5 H 0.000000 0.000000 0.000000 0.365378 0.568443 -0.043775 6 H 0.000000 0.000000 0.000000 0.368722 -0.043775 0.574895 7 C -0.000045 0.000002 -0.000008 0.684998 -0.024702 -0.035273 8 H 0.000000 0.000000 0.000000 -0.047490 -0.008201 0.006120 9 C -0.001603 -0.000103 0.000191 -0.032351 0.004904 -0.012410 10 H 0.000082 0.000005 0.000020 -0.006777 0.000054 0.007090 11 H 0.001655 -0.000051 0.000066 0.000825 -0.000207 0.000154 12 C 0.684998 -0.024702 -0.035273 -0.000045 0.000002 -0.000008 13 H -0.047490 -0.008201 0.006120 0.000000 0.000000 0.000000 14 C -0.032351 0.004904 -0.012410 -0.001603 -0.000103 0.000191 15 H -0.006777 0.000054 0.007090 0.000082 0.000005 0.000020 16 H 0.000825 -0.000207 0.000154 0.001655 -0.000051 0.000066 7 8 9 10 11 12 1 C -0.000045 0.000000 -0.001603 0.000082 0.001655 0.684998 2 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 -0.024702 3 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.035273 4 C 0.684998 -0.047490 -0.032351 -0.006777 0.000825 -0.000045 5 H -0.024702 -0.008201 0.004904 0.000054 -0.000207 0.000002 6 H -0.035273 0.006120 -0.012410 0.007090 0.000154 -0.000008 7 C 4.770363 0.367102 0.388354 -0.037936 -0.032383 0.003961 8 H 0.367102 0.610139 -0.056889 0.005400 -0.001959 0.000030 9 C 0.388354 -0.056889 5.054574 0.367797 0.363102 -0.041045 10 H -0.037936 0.005400 0.367797 0.597700 -0.035492 -0.002063 11 H -0.032383 -0.001959 0.363102 -0.035492 0.596267 0.000499 12 C 0.003961 0.000030 -0.041045 -0.002063 0.000499 4.770363 13 H 0.000030 0.000006 -0.002103 0.004040 -0.000168 0.367102 14 C -0.041045 -0.002103 0.351923 -0.038447 -0.043998 0.388354 15 H -0.002063 0.004040 -0.038447 0.005352 -0.004591 -0.037936 16 H 0.000499 -0.000168 -0.043998 -0.004591 0.006300 -0.032383 13 14 15 16 1 C -0.047490 -0.032351 -0.006777 0.000825 2 H -0.008201 0.004904 0.000054 -0.000207 3 H 0.006120 -0.012410 0.007090 0.000154 4 C 0.000000 -0.001603 0.000082 0.001655 5 H 0.000000 -0.000103 0.000005 -0.000051 6 H 0.000000 0.000191 0.000020 0.000066 7 C 0.000030 -0.041045 -0.002063 0.000499 8 H 0.000006 -0.002103 0.004040 -0.000168 9 C -0.002103 0.351923 -0.038447 -0.043998 10 H 0.004040 -0.038447 0.005352 -0.004591 11 H -0.000168 -0.043998 -0.004591 0.006300 12 C 0.367102 0.388354 -0.037936 -0.032383 13 H 0.610139 -0.056889 0.005400 -0.001959 14 C -0.056889 5.054574 0.367797 0.363102 15 H 0.005400 0.367797 0.597700 -0.035492 16 H -0.001959 0.363102 -0.035492 0.596267 Mulliken charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.340432 5 H 0.138252 6 H 0.134207 7 C -0.041853 8 H 0.123974 9 C -0.301897 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.301897 15 H 0.137767 16 H 0.149982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C -0.067973 7 C 0.082121 9 C -0.014148 12 C 0.082121 14 C -0.014148 Electronic spatial extent (au): = 926.1822 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= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= 0.0854 XZ= 1.1519 YZ= -0.1026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= 0.0854 XZ= 1.1519 YZ= -0.1026 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= -1038.2682 YYYY= -100.1716 ZZZZ= -84.2163 XXXY= 8.1767 XXXZ= 27.9258 YYYX= 0.5130 YYYZ= -0.9527 ZZZX= -0.2386 ZZZY= -2.0455 XXYY= -187.2631 XXZZ= -215.7647 YYZZ= -33.3407 XXYZ= 1.7415 YYXZ= 0.3386 ZZXY= 0.8846 N-N= 2.114885654836D+02 E-N=-9.649437917019D+02 KE= 2.322230922624D+02 Symmetry AG KE= 1.176805806593D+02 Symmetry AU KE= 1.145425116031D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|JCW311|12-Ma r-2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||Opt_anti2_631g| |0,1|C,2.9980737335,-0.2251804506,0.1351309669|H,3.9233966474,0.283696 3292,0.3921444586|H,3.0312699126,-1.3130346835,0.1172679523|C,-2.99807 37335,0.2251804506,-0.1351309669|H,-3.9233966474,-0.2836963292,-0.3921 444586|H,-3.0312699126,1.3130346835,-0.1172679523|C,-1.881123016,-0.44 55874218,0.1490499074|H,-1.8964892509,-1.5368511003,0.1161947881|C,-0. 5594050739,0.1784082383,0.5044057859|H,-0.668207866,1.2693851694,0.563 2450976|H,-0.2436141934,-0.1611817142,1.5015723189|C,1.881123016,0.445 5874218,-0.1490499074|H,1.8964892509,1.5368511003,-0.1161947881|C,0.55 94050739,-0.1784082383,-0.5044057859|H,0.668207866,-1.2693851694,-0.56 32450976|H,0.2436141934,0.1611817142,-1.5015723189||Version=EM64W-G09R evD.01|State=1-AG|HF=-234.6117028|RMSD=7.790e-009|RMSF=1.313e-005|Dipo le=0.,0.,0.|Quadrupole=-0.1058763,1.8407412,-1.7348649,0.0635146,0.856 3822,-0.0762632|PG=CI [X(C6H10)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 12:30:41 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" -------------- Opt_anti2_631g -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9980737335,-0.2251804506,0.1351309669 H,0,3.9233966474,0.2836963292,0.3921444586 H,0,3.0312699126,-1.3130346835,0.1172679523 C,0,-2.9980737335,0.2251804506,-0.1351309669 H,0,-3.9233966474,-0.2836963292,-0.3921444586 H,0,-3.0312699126,1.3130346835,-0.1172679523 C,0,-1.881123016,-0.4455874218,0.1490499074 H,0,-1.8964892509,-1.5368511003,0.1161947881 C,0,-0.5594050739,0.1784082383,0.5044057859 H,0,-0.668207866,1.2693851694,0.5632450976 H,0,-0.2436141934,-0.1611817142,1.5015723189 C,0,1.881123016,0.4455874218,-0.1490499074 H,0,1.8964892509,1.5368511003,-0.1161947881 C,0,0.5594050739,-0.1784082383,-0.5044057859 H,0,0.668207866,-1.2693851694,-0.5632450976 H,0,0.2436141934,0.1611817142,-1.5015723189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.3335 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.5042 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5481 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.5042 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.098 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4777 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.8702 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 121.6515 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 116.4777 calculate D2E/DX2 analytically ! ! A5 A(5,4,7) 121.8702 calculate D2E/DX2 analytically ! ! A6 A(6,4,7) 121.6515 calculate D2E/DX2 analytically ! ! A7 A(4,7,8) 118.9816 calculate D2E/DX2 analytically ! ! A8 A(4,7,9) 125.2867 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 115.727 calculate D2E/DX2 analytically ! ! A10 A(7,9,10) 109.7419 calculate D2E/DX2 analytically ! ! A11 A(7,9,11) 109.7815 calculate D2E/DX2 analytically ! ! A12 A(7,9,14) 112.672 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 106.6602 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 109.6058 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 108.1898 calculate D2E/DX2 analytically ! ! A16 A(1,12,13) 118.9816 calculate D2E/DX2 analytically ! ! A17 A(1,12,14) 125.2867 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.727 calculate D2E/DX2 analytically ! ! A19 A(9,14,12) 112.672 calculate D2E/DX2 analytically ! ! A20 A(9,14,15) 109.6058 calculate D2E/DX2 analytically ! ! A21 A(9,14,16) 108.1898 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 109.7419 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 109.7815 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 106.6602 calculate D2E/DX2 analytically ! ! D1 D(2,1,12,13) -0.3842 calculate D2E/DX2 analytically ! ! D2 D(2,1,12,14) -179.564 calculate D2E/DX2 analytically ! ! D3 D(3,1,12,13) 179.8938 calculate D2E/DX2 analytically ! ! D4 D(3,1,12,14) 0.714 calculate D2E/DX2 analytically ! ! D5 D(5,4,7,8) 0.3842 calculate D2E/DX2 analytically ! ! D6 D(5,4,7,9) 179.564 calculate D2E/DX2 analytically ! ! D7 D(6,4,7,8) -179.8938 calculate D2E/DX2 analytically ! ! D8 D(6,4,7,9) -0.714 calculate D2E/DX2 analytically ! ! D9 D(4,7,9,10) 3.9024 calculate D2E/DX2 analytically ! ! D10 D(4,7,9,11) 120.824 calculate D2E/DX2 analytically ! ! D11 D(4,7,9,14) -118.5278 calculate D2E/DX2 analytically ! ! D12 D(8,7,9,10) -176.8941 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,11) -59.9725 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,14) 60.6757 calculate D2E/DX2 analytically ! ! D15 D(7,9,14,12) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,9,14,15) -57.4933 calculate D2E/DX2 analytically ! ! D17 D(7,9,14,16) 58.4441 calculate D2E/DX2 analytically ! ! D18 D(10,9,14,12) 57.4933 calculate D2E/DX2 analytically ! ! D19 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,14,16) -64.0626 calculate D2E/DX2 analytically ! ! D21 D(11,9,14,12) -58.4441 calculate D2E/DX2 analytically ! ! D22 D(11,9,14,15) 64.0626 calculate D2E/DX2 analytically ! ! D23 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D24 D(1,12,14,9) 118.5278 calculate D2E/DX2 analytically ! ! D25 D(1,12,14,15) -3.9024 calculate D2E/DX2 analytically ! ! D26 D(1,12,14,16) -120.824 calculate D2E/DX2 analytically ! ! D27 D(13,12,14,9) -60.6757 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 176.8941 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 59.9725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 6.019107 6.941772 6.227583 0.000000 5 H 6.941772 7.906277 7.048860 1.086846 0.000000 6 H 6.227583 7.048860 6.611024 1.088507 1.849594 7 C 4.884192 5.855203 4.988495 1.333517 2.118958 8 H 5.067306 6.104229 4.932839 2.093181 2.436629 9 C 3.599292 4.485443 3.907330 2.521567 3.511949 10 H 3.982289 4.699329 4.533644 2.646954 3.731097 11 H 3.518494 4.335058 3.737369 3.227247 4.140286 12 C 1.333517 2.118958 2.118139 4.884192 5.855203 13 H 2.093181 2.436629 3.076375 5.067306 6.104229 14 C 2.521567 3.511949 2.789977 3.599292 4.485443 15 H 2.646954 3.731097 2.459485 3.982289 4.699329 16 H 3.227247 4.140286 3.544712 3.518494 4.335058 6 7 8 9 10 6 H 0.000000 7 C 2.118139 0.000000 8 H 3.076375 1.091866 0.000000 9 C 2.789977 1.504190 2.209212 0.000000 10 H 2.459485 2.140993 3.095721 1.097967 0.000000 11 H 3.544712 2.142811 2.558072 1.099721 1.762742 12 C 4.988495 3.877828 4.274432 2.540584 2.772200 13 H 4.932839 4.274432 4.887570 2.874357 2.666617 14 C 3.907330 2.540584 2.874357 1.548146 2.177847 15 H 4.533644 2.772200 2.666617 2.177847 3.082262 16 H 3.737369 2.758121 3.174985 2.160807 2.514559 11 12 13 14 15 11 H 0.000000 12 C 2.758121 0.000000 13 H 3.174985 1.091866 0.000000 14 C 2.160807 1.504190 2.209212 0.000000 15 H 2.514559 2.140993 3.095721 1.097967 0.000000 16 H 3.059442 2.142811 2.558072 1.099721 1.762742 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 2.998074 -0.225180 0.135131 2 1 0 3.923397 0.283696 0.392144 3 1 0 3.031270 -1.313035 0.117268 4 6 0 -2.998074 0.225180 -0.135131 5 1 0 -3.923397 -0.283696 -0.392144 6 1 0 -3.031270 1.313035 -0.117268 7 6 0 -1.881123 -0.445587 0.149050 8 1 0 -1.896489 -1.536851 0.116195 9 6 0 -0.559405 0.178408 0.504406 10 1 0 -0.668208 1.269385 0.563245 11 1 0 -0.243614 -0.161182 1.501572 12 6 0 1.881123 0.445587 -0.149050 13 1 0 1.896489 1.536851 -0.116195 14 6 0 0.559405 -0.178408 -0.504406 15 1 0 0.668208 -1.269385 -0.563245 16 1 0 0.243614 0.161182 -1.501572 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705972 1.3349192 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885654836 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\anti2_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611702763 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D+01 8.04D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.97D-01 9.24D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.59D-03 9.79D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.11D-06 3.95D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.83D-09 1.10D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.90D-12 2.96D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 6.89D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.365378 0.368722 -0.000001 0.000000 0.000000 2 H 0.365378 0.568443 -0.043775 0.000000 0.000000 0.000000 3 H 0.368722 -0.043775 0.574895 0.000000 0.000000 0.000000 4 C -0.000001 0.000000 0.000000 5.007037 0.365378 0.368722 5 H 0.000000 0.000000 0.000000 0.365378 0.568443 -0.043775 6 H 0.000000 0.000000 0.000000 0.368722 -0.043775 0.574895 7 C -0.000045 0.000002 -0.000008 0.684998 -0.024702 -0.035273 8 H 0.000000 0.000000 0.000000 -0.047490 -0.008201 0.006120 9 C -0.001603 -0.000103 0.000191 -0.032351 0.004904 -0.012410 10 H 0.000082 0.000005 0.000020 -0.006777 0.000054 0.007090 11 H 0.001655 -0.000051 0.000066 0.000825 -0.000207 0.000154 12 C 0.684998 -0.024702 -0.035273 -0.000045 0.000002 -0.000008 13 H -0.047490 -0.008201 0.006120 0.000000 0.000000 0.000000 14 C -0.032351 0.004904 -0.012410 -0.001603 -0.000103 0.000191 15 H -0.006777 0.000054 0.007090 0.000082 0.000005 0.000020 16 H 0.000825 -0.000207 0.000154 0.001655 -0.000051 0.000066 7 8 9 10 11 12 1 C -0.000045 0.000000 -0.001603 0.000082 0.001655 0.684998 2 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 -0.024702 3 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.035273 4 C 0.684998 -0.047490 -0.032351 -0.006777 0.000825 -0.000045 5 H -0.024702 -0.008201 0.004904 0.000054 -0.000207 0.000002 6 H -0.035273 0.006120 -0.012410 0.007090 0.000154 -0.000008 7 C 4.770363 0.367102 0.388354 -0.037936 -0.032383 0.003961 8 H 0.367102 0.610139 -0.056889 0.005400 -0.001959 0.000030 9 C 0.388354 -0.056889 5.054574 0.367797 0.363102 -0.041045 10 H -0.037936 0.005400 0.367797 0.597700 -0.035492 -0.002063 11 H -0.032383 -0.001959 0.363102 -0.035492 0.596267 0.000499 12 C 0.003961 0.000030 -0.041045 -0.002063 0.000499 4.770363 13 H 0.000030 0.000006 -0.002103 0.004040 -0.000168 0.367102 14 C -0.041045 -0.002103 0.351923 -0.038447 -0.043998 0.388354 15 H -0.002063 0.004040 -0.038447 0.005352 -0.004591 -0.037936 16 H 0.000499 -0.000168 -0.043998 -0.004591 0.006300 -0.032383 13 14 15 16 1 C -0.047490 -0.032351 -0.006777 0.000825 2 H -0.008201 0.004904 0.000054 -0.000207 3 H 0.006120 -0.012410 0.007090 0.000154 4 C 0.000000 -0.001603 0.000082 0.001655 5 H 0.000000 -0.000103 0.000005 -0.000051 6 H 0.000000 0.000191 0.000020 0.000066 7 C 0.000030 -0.041045 -0.002063 0.000499 8 H 0.000006 -0.002103 0.004040 -0.000168 9 C -0.002103 0.351923 -0.038447 -0.043998 10 H 0.004040 -0.038447 0.005352 -0.004591 11 H -0.000168 -0.043998 -0.004591 0.006300 12 C 0.367102 0.388354 -0.037936 -0.032383 13 H 0.610139 -0.056889 0.005400 -0.001959 14 C -0.056889 5.054574 0.367797 0.363102 15 H 0.005400 0.367797 0.597700 -0.035492 16 H -0.001959 0.363102 -0.035492 0.596267 Mulliken charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.340432 5 H 0.138252 6 H 0.134207 7 C -0.041853 8 H 0.123974 9 C -0.301897 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.301897 15 H 0.137767 16 H 0.149982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C -0.067973 7 C 0.082121 9 C -0.014148 12 C 0.082121 14 C -0.014148 APT charges: 1 1 C -0.106864 2 H 0.013846 3 H 0.017941 4 C -0.106864 5 H 0.013846 6 H 0.017941 7 C 0.069931 8 H -0.013611 9 C 0.103700 10 H -0.041185 11 H -0.043759 12 C 0.069931 13 H -0.013611 14 C 0.103700 15 H -0.041185 16 H -0.043759 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075077 4 C -0.075077 7 C 0.056320 9 C 0.018757 12 C 0.056320 14 C 0.018757 Electronic spatial extent (au): = 926.1822 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= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= 0.0854 XZ= 1.1519 YZ= -0.1026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4759 ZZ= -2.3335 XY= 0.0854 XZ= 1.1519 YZ= -0.1026 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= -1038.2682 YYYY= -100.1716 ZZZZ= -84.2163 XXXY= 8.1767 XXXZ= 27.9258 YYYX= 0.5130 YYYZ= -0.9527 ZZZX= -0.2386 ZZZY= -2.0455 XXYY= -187.2631 XXZZ= -215.7647 YYZZ= -33.3407 XXYZ= 1.7415 YYXZ= 0.3386 ZZXY= 0.8846 N-N= 2.114885654836D+02 E-N=-9.649437925882D+02 KE= 2.322230925903D+02 Symmetry AG KE= 1.176805808271D+02 Symmetry AU KE= 1.145425117632D+02 Exact polarizability: 93.120 -8.575 58.951 9.521 -1.157 37.812 Approx polarizability: 117.150 -19.633 87.973 15.906 -4.355 53.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.7305 -11.7146 0.0006 0.0007 0.0008 1.7909 Low frequencies --- 72.7237 80.1422 120.0180 Diagonal vibrational polarizability: 1.5919670 0.9644900 3.7807190 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 72.7237 80.1422 120.0137 Red. masses -- 2.7181 2.6708 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.22 0.04 0.18 -0.01 0.13 0.02 -0.10 2 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 0.11 0.07 -0.12 3 1 -0.10 0.00 0.45 0.19 0.18 0.11 0.23 0.02 -0.27 4 6 -0.05 0.01 0.22 0.04 0.18 -0.01 -0.13 -0.02 0.10 5 1 -0.07 0.02 0.26 -0.02 0.33 -0.10 -0.11 -0.07 0.12 6 1 -0.10 0.00 0.45 0.19 0.18 0.11 -0.23 -0.02 0.27 7 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 8 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 0.06 0.04 -0.28 9 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 -0.06 0.09 -0.10 10 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 11 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 -0.19 0.25 0.00 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 13 1 0.07 0.01 -0.32 -0.19 0.01 -0.17 -0.06 -0.04 0.28 14 6 0.04 -0.01 -0.13 0.01 -0.18 0.05 0.06 -0.09 0.10 15 1 0.04 -0.01 -0.10 0.11 -0.18 0.15 0.06 -0.10 0.29 16 1 0.05 -0.03 -0.14 -0.05 -0.30 0.03 0.19 -0.25 0.00 4 5 6 AU AG AG Frequencies -- 219.7663 348.8486 394.2894 Red. masses -- 1.7687 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.16 0.01 -0.02 -0.08 -0.05 -0.04 2 1 -0.08 0.10 0.27 -0.21 -0.01 0.18 0.08 -0.29 -0.15 3 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 -0.38 -0.06 0.01 4 6 0.01 0.04 0.03 0.16 -0.01 0.02 0.08 0.05 0.04 5 1 -0.08 0.10 0.27 0.21 0.01 -0.18 -0.08 0.29 0.15 6 1 0.17 0.05 -0.27 0.11 -0.01 0.28 0.38 0.06 -0.01 7 6 -0.04 -0.02 0.10 0.17 0.01 -0.04 -0.03 -0.15 -0.02 8 1 -0.17 -0.03 0.41 0.29 0.01 -0.29 -0.12 -0.15 0.09 9 6 0.02 -0.04 -0.13 0.07 0.08 0.01 -0.06 -0.03 -0.08 10 1 0.03 -0.03 -0.21 0.05 0.09 -0.16 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 0.11 0.22 0.04 -0.09 0.17 0.00 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.04 0.03 0.15 0.02 13 1 -0.17 -0.03 0.41 -0.29 -0.01 0.29 0.12 0.15 -0.09 14 6 0.02 -0.04 -0.13 -0.07 -0.08 -0.01 0.06 0.03 0.08 15 1 0.03 -0.03 -0.21 -0.05 -0.09 0.16 0.23 0.04 0.24 16 1 0.10 0.05 -0.13 -0.11 -0.22 -0.04 0.09 -0.17 0.00 7 8 9 AU AG AU Frequencies -- 461.6804 625.6690 669.4065 Red. masses -- 1.9584 1.5573 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 -0.01 0.01 -0.02 2 1 0.00 -0.26 0.10 0.05 0.09 -0.49 0.13 -0.02 -0.47 3 1 -0.33 -0.03 -0.18 -0.06 0.01 0.31 -0.14 0.00 0.28 4 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 -0.01 0.01 -0.02 5 1 0.00 -0.26 0.10 -0.05 -0.09 0.49 0.13 -0.02 -0.47 6 1 -0.33 -0.03 -0.18 0.06 -0.01 -0.31 -0.14 0.00 0.28 7 6 0.00 0.13 0.01 0.08 0.04 -0.11 -0.04 0.01 0.12 8 1 -0.04 0.13 0.10 0.03 0.03 0.23 0.01 0.02 -0.21 9 6 0.10 -0.06 0.00 0.03 -0.01 -0.04 0.03 -0.03 -0.05 10 1 0.29 -0.05 0.18 0.11 -0.01 0.11 0.06 -0.02 -0.20 11 1 0.06 -0.27 -0.05 -0.09 -0.18 -0.06 0.18 0.13 -0.04 12 6 0.00 0.13 0.01 -0.08 -0.04 0.11 -0.04 0.01 0.12 13 1 -0.04 0.13 0.10 -0.03 -0.03 -0.23 0.01 0.02 -0.21 14 6 0.10 -0.06 0.00 -0.03 0.01 0.04 0.03 -0.03 -0.05 15 1 0.29 -0.05 0.18 -0.11 0.01 -0.11 0.06 -0.02 -0.20 16 1 0.06 -0.27 -0.05 0.09 0.18 0.06 0.18 0.13 -0.04 10 11 12 AU AU AG Frequencies -- 787.7984 938.1924 938.6560 Red. masses -- 1.2182 2.0458 1.3482 Frc consts -- 0.4455 1.0609 0.6999 IR Inten -- 4.0255 8.8836 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.11 0.03 -0.02 0.01 -0.01 -0.11 2 1 0.00 -0.06 0.10 0.26 -0.36 0.24 -0.20 0.08 0.46 3 1 -0.10 0.01 -0.05 -0.32 0.01 0.13 -0.02 -0.02 0.46 4 6 -0.02 0.01 0.00 0.11 0.03 -0.02 -0.01 0.01 0.11 5 1 0.00 -0.06 0.10 0.26 -0.36 0.24 0.20 -0.08 -0.46 6 1 -0.10 0.01 -0.05 -0.32 0.01 0.13 0.02 0.02 -0.46 7 6 0.01 0.01 -0.04 0.06 0.06 0.04 0.02 0.01 -0.02 8 1 -0.09 0.01 0.00 -0.04 0.07 -0.02 -0.05 0.01 0.00 9 6 0.04 -0.05 0.05 -0.14 -0.06 -0.04 -0.01 -0.03 -0.02 10 1 0.05 -0.02 -0.46 -0.18 -0.07 -0.04 -0.05 -0.03 -0.04 11 1 -0.16 0.39 0.26 -0.16 -0.07 -0.04 -0.02 0.00 -0.01 12 6 0.01 0.01 -0.04 0.06 0.06 0.04 -0.02 -0.01 0.02 13 1 -0.09 0.01 0.00 -0.04 0.07 -0.02 0.05 -0.01 0.00 14 6 0.04 -0.05 0.05 -0.14 -0.06 -0.04 0.01 0.03 0.02 15 1 0.05 -0.02 -0.46 -0.18 -0.07 -0.04 0.05 0.03 0.04 16 1 -0.16 0.39 0.26 -0.16 -0.07 -0.04 0.02 0.00 0.01 13 14 15 AU AG AG Frequencies -- 940.1167 941.7875 1002.0330 Red. masses -- 1.4019 1.4225 1.8519 Frc consts -- 0.7300 0.7434 1.0956 IR Inten -- 64.7395 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 0.21 -0.09 -0.44 0.21 -0.32 0.16 0.14 -0.07 -0.15 3 1 0.04 0.02 -0.47 -0.38 0.03 0.06 -0.02 -0.02 0.24 4 6 0.00 0.01 0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 5 1 0.21 -0.09 -0.44 -0.21 0.32 -0.16 -0.14 0.07 0.15 6 1 0.04 0.02 -0.47 0.38 -0.03 -0.06 0.02 0.02 -0.24 7 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 8 1 -0.02 0.02 0.01 0.23 -0.03 0.07 -0.14 -0.04 -0.21 9 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 -0.05 -0.02 -0.02 0.19 0.10 0.19 0.03 -0.02 -0.22 11 1 -0.06 -0.02 0.00 -0.04 -0.11 -0.01 0.38 0.30 0.11 12 6 0.03 0.02 -0.03 0.02 0.02 0.03 0.02 0.04 0.06 13 1 -0.02 0.02 0.01 -0.23 0.03 -0.07 0.14 0.04 0.21 14 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 15 1 -0.05 -0.02 -0.02 -0.19 -0.10 -0.19 -0.03 0.02 0.22 16 1 -0.06 -0.02 0.00 0.04 0.11 0.01 -0.38 -0.30 -0.11 16 17 18 AG AU AG Frequencies -- 1033.7512 1035.9776 1042.7208 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7405 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 2 1 -0.03 0.10 -0.25 0.03 0.05 -0.24 -0.05 0.00 0.18 3 1 0.02 -0.02 0.27 -0.02 -0.02 0.34 0.10 0.00 -0.27 4 6 0.03 0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 5 1 0.03 -0.10 0.25 0.03 0.05 -0.24 0.05 0.00 -0.18 6 1 -0.02 0.02 -0.27 -0.02 -0.02 0.34 -0.10 0.00 0.27 7 6 0.02 0.01 -0.02 0.02 0.02 -0.05 0.02 -0.01 -0.09 8 1 0.03 0.02 -0.22 -0.05 0.00 0.54 -0.20 -0.02 0.55 9 6 -0.15 0.05 0.20 -0.01 0.00 -0.01 0.00 0.00 0.07 10 1 -0.35 0.04 0.11 0.08 0.01 -0.03 -0.05 0.01 -0.06 11 1 -0.15 0.16 0.24 -0.11 -0.05 0.01 0.03 0.09 0.09 12 6 -0.02 -0.01 0.02 0.02 0.02 -0.05 -0.02 0.01 0.09 13 1 -0.03 -0.02 0.22 -0.05 0.00 0.54 0.20 0.02 -0.55 14 6 0.15 -0.05 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.07 15 1 0.35 -0.04 -0.11 0.08 0.01 -0.03 0.05 -0.01 0.06 16 1 0.15 -0.16 -0.24 -0.11 -0.05 0.01 -0.03 -0.09 -0.09 19 20 21 AU AG AU Frequencies -- 1067.9417 1203.2104 1250.9486 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5815 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.01 2 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 -0.13 0.14 0.01 3 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 0.14 -0.02 0.02 4 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 5 1 -0.13 0.17 0.01 0.18 -0.21 0.04 -0.13 0.14 0.01 6 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 0.14 -0.02 0.02 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.02 8 1 0.40 0.07 -0.08 -0.29 -0.12 -0.07 0.07 0.08 0.07 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 0.27 0.00 -0.13 0.24 0.15 0.27 -0.42 -0.10 -0.04 11 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.45 0.11 -0.07 12 6 0.02 0.07 0.04 0.06 0.13 0.02 0.06 0.08 -0.02 13 1 0.40 0.07 -0.08 0.29 0.12 0.07 0.07 0.08 0.07 14 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.02 15 1 0.27 0.00 -0.13 -0.24 -0.15 -0.27 -0.42 -0.10 -0.04 16 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 0.45 0.11 -0.07 22 23 24 AU AG AG Frequencies -- 1288.8371 1323.0248 1339.0636 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 2 1 -0.06 0.08 -0.06 0.04 -0.06 0.00 -0.03 0.02 -0.01 3 1 0.07 -0.02 0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 4 6 -0.01 -0.03 -0.01 -0.02 0.03 0.00 -0.01 0.07 0.00 5 1 -0.06 0.08 -0.06 -0.04 0.06 0.00 0.03 -0.02 0.01 6 1 0.07 -0.02 0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 7 6 0.02 0.03 0.04 0.02 -0.01 -0.01 -0.02 -0.06 0.00 8 1 -0.18 0.03 -0.07 0.26 -0.02 0.10 0.53 -0.08 0.13 9 6 0.08 0.00 -0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 10 1 -0.45 -0.06 0.13 -0.35 -0.02 0.15 0.22 -0.01 -0.14 11 1 -0.44 -0.04 0.11 0.45 -0.02 -0.20 -0.18 0.03 0.11 12 6 0.02 0.03 0.04 -0.02 0.01 0.01 0.02 0.06 0.00 13 1 -0.18 0.03 -0.07 -0.26 0.02 -0.10 -0.53 0.08 -0.13 14 6 0.08 0.00 -0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 15 1 -0.45 -0.06 0.13 0.35 0.02 -0.15 -0.22 0.01 0.14 16 1 -0.44 -0.04 0.11 -0.45 0.02 0.20 0.18 -0.03 -0.11 25 26 27 AU AG AG Frequencies -- 1343.1362 1384.1048 1473.7063 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3919 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 2 1 -0.03 0.06 -0.02 -0.07 0.11 -0.04 0.22 -0.41 0.05 3 1 -0.30 0.07 -0.07 -0.14 0.01 -0.01 0.39 0.02 0.11 4 6 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.00 5 1 -0.03 0.06 -0.02 0.07 -0.11 0.04 -0.22 0.41 -0.05 6 1 -0.30 0.07 -0.07 0.14 -0.01 0.01 -0.39 -0.02 -0.11 7 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 8 1 0.55 -0.07 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 9 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 10 1 -0.21 -0.05 0.02 0.45 0.03 -0.21 0.09 0.02 -0.19 11 1 -0.07 -0.01 0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.06 12 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 13 1 0.55 -0.07 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 14 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 15 1 -0.21 -0.05 0.02 -0.45 -0.03 0.21 -0.09 -0.02 0.19 16 1 -0.07 -0.01 0.03 -0.41 0.00 0.14 0.01 0.17 0.06 28 29 30 AU AG AU Frequencies -- 1476.2189 1508.5656 1523.2156 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.23 0.43 -0.05 0.06 -0.13 0.02 -0.04 0.08 -0.01 3 1 -0.41 -0.02 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 4 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 1 -0.23 0.43 -0.05 -0.06 0.13 -0.02 -0.04 0.08 -0.01 6 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 11 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 12 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 14 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 15 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 16 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 31 32 33 AG AU AG Frequencies -- 1730.9526 1734.2451 3021.6955 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1430 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 0.06 0.22 -0.12 0.06 0.00 0.00 0.00 2 1 0.02 0.32 0.02 0.03 0.32 0.02 0.00 0.00 0.00 3 1 -0.31 -0.17 -0.09 -0.30 -0.17 -0.08 0.00 0.01 0.00 4 6 -0.22 0.12 -0.06 0.22 -0.12 0.06 0.00 0.00 0.00 5 1 -0.02 -0.32 -0.02 0.03 0.32 0.02 0.00 0.00 0.00 6 1 0.31 0.17 0.09 -0.30 -0.17 -0.08 0.00 -0.01 0.00 7 6 0.26 -0.11 0.07 -0.27 0.11 -0.07 0.00 0.00 0.00 8 1 -0.25 -0.13 -0.07 0.26 0.12 0.07 0.00 0.02 0.00 9 6 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.01 -0.05 10 1 0.11 0.01 0.02 -0.13 -0.02 -0.02 -0.04 0.32 0.00 11 1 -0.10 -0.03 0.00 0.07 0.03 0.01 0.18 -0.21 0.57 12 6 -0.26 0.11 -0.07 -0.27 0.11 -0.07 0.00 0.00 0.00 13 1 0.25 0.13 0.07 0.26 0.12 0.07 0.00 -0.02 0.00 14 6 0.04 -0.01 0.01 0.05 -0.01 0.01 0.01 0.01 0.05 15 1 -0.11 -0.01 -0.02 -0.13 -0.02 -0.02 0.04 -0.32 0.00 16 1 0.10 0.03 0.00 0.07 0.03 0.01 -0.18 0.21 -0.57 34 35 36 AU AG AU Frequencies -- 3031.3308 3060.2995 3080.3249 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6391 0.0000 35.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 9 6 0.01 0.02 0.05 0.01 -0.06 0.02 -0.01 0.06 -0.03 10 1 0.04 -0.38 -0.01 -0.06 0.63 0.03 0.06 -0.58 -0.03 11 1 -0.17 0.19 -0.54 -0.09 0.09 -0.28 0.10 -0.11 0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.12 0.00 14 6 0.01 0.02 0.05 -0.01 0.06 -0.02 -0.01 0.06 -0.03 15 1 0.04 -0.38 -0.01 0.06 -0.63 -0.03 0.06 -0.58 -0.03 16 1 -0.17 0.19 -0.54 0.09 -0.09 0.28 0.10 -0.11 0.34 37 38 39 AG AU AU Frequencies -- 3135.9225 3136.9808 3155.4726 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0533 14.7168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 2 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 -0.34 -0.20 -0.09 3 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 5 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 -0.34 -0.20 -0.09 6 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 0.01 0.67 0.02 0.01 0.67 0.02 0.00 -0.16 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.00 -0.01 0.10 0.01 0.00 -0.01 0.00 11 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 -0.01 -0.67 -0.02 0.01 0.67 0.02 0.00 -0.16 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 -0.01 0.00 16 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 40 41 42 AG AG AU Frequencies -- 3155.7316 3233.8904 3233.9173 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 0.04 0.06 0.01 -0.04 -0.06 -0.01 2 1 -0.34 -0.20 -0.09 -0.47 -0.26 -0.13 0.47 0.26 0.13 3 1 -0.01 0.55 0.01 0.02 -0.42 -0.01 -0.02 0.43 0.01 4 6 -0.03 0.03 -0.01 -0.04 -0.06 -0.01 -0.04 -0.06 -0.01 5 1 0.34 0.20 0.09 0.47 0.26 0.13 0.47 0.26 0.13 6 1 0.01 -0.55 -0.01 -0.02 0.42 0.01 -0.02 0.43 0.01 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.920401351.947861372.90307 X 0.99999 0.00037 0.00537 Y -0.00005 0.99829 -0.05849 Z -0.00538 0.05849 0.99827 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27060 1.33492 1.31454 Zero-point vibrational energy 374110.0 (Joules/Mol) 89.41444 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.63 115.31 172.67 316.19 501.91 (Kelvin) 567.29 664.25 900.20 963.13 1133.46 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.56 2490.45 2495.19 4347.54 4361.40 4403.08 4431.89 4511.89 4513.41 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110881 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.044 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.995849D-51 -51.001806 -117.435999 Total V=0 0.346222D+15 14.539355 33.478102 Vib (Bot) 0.209770D-63 -63.678256 -146.624602 Vib (Bot) 1 0.283491D+01 0.452540 1.042011 Vib (Bot) 2 0.256967D+01 0.409877 0.943777 Vib (Bot) 3 0.170278D+01 0.231159 0.532262 Vib (Bot) 4 0.900152D+00 -0.045684 -0.105191 Vib (Bot) 5 0.529276D+00 -0.276318 -0.636245 Vib (Bot) 6 0.453926D+00 -0.343015 -0.789821 Vib (Bot) 7 0.367898D+00 -0.434272 -0.999948 Vib (V=0) 0.729299D+02 1.862905 4.289498 Vib (V=0) 1 0.337867D+01 0.528746 1.217482 Vib (V=0) 2 0.311786D+01 0.493857 1.137147 Vib (V=0) 3 0.227467D+01 0.356919 0.821836 Vib (V=0) 4 0.152970D+01 0.184605 0.425069 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117531D+01 0.070154 0.161535 Vib (V=0) 7 0.112077D+01 0.049515 0.114012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014403 0.000014221 0.000005826 2 1 0.000009245 -0.000006582 -0.000009556 3 1 0.000002815 -0.000005125 -0.000005247 4 6 0.000014403 -0.000014221 -0.000005826 5 1 -0.000009245 0.000006582 0.000009556 6 1 -0.000002815 0.000005125 0.000005247 7 6 -0.000020067 0.000006156 -0.000027197 8 1 0.000008142 -0.000002252 0.000016192 9 6 0.000014708 0.000015451 0.000035506 10 1 -0.000001343 -0.000003955 -0.000008613 11 1 0.000008411 0.000003569 -0.000002293 12 6 0.000020067 -0.000006156 0.000027197 13 1 -0.000008142 0.000002252 -0.000016192 14 6 -0.000014708 -0.000015451 -0.000035506 15 1 0.000001343 0.000003955 0.000008613 16 1 -0.000008411 -0.000003569 0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035506 RMS 0.000013127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015377 RMS 0.000006396 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00230 0.00276 0.01865 0.01875 Eigenvalues --- 0.03147 0.03169 0.03838 0.03906 0.03979 Eigenvalues --- 0.04389 0.04519 0.04520 0.07898 0.07983 Eigenvalues --- 0.10097 0.10844 0.10907 0.11365 0.11484 Eigenvalues --- 0.12487 0.13281 0.14128 0.15446 0.16963 Eigenvalues --- 0.17182 0.20690 0.26666 0.30594 0.31580 Eigenvalues --- 0.32732 0.32862 0.33627 0.33967 0.34973 Eigenvalues --- 0.34990 0.35863 0.35870 0.36364 0.36372 Eigenvalues --- 0.64222 0.64252 Angle between quadratic step and forces= 49.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.00D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R2 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R3 2.51998 0.00000 0.00000 -0.00002 -0.00002 2.51997 R4 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R5 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R6 2.51998 0.00000 0.00000 -0.00002 -0.00002 2.51997 R7 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R8 2.84251 0.00001 0.00000 0.00006 0.00006 2.84257 R9 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R10 2.07817 0.00000 0.00000 -0.00001 -0.00001 2.07816 R11 2.92557 0.00000 0.00000 0.00003 0.00003 2.92560 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.84251 0.00001 0.00000 0.00006 0.00006 2.84257 R14 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R15 2.07817 0.00000 0.00000 -0.00001 -0.00001 2.07816 A1 2.03292 -0.00001 0.00000 -0.00007 -0.00007 2.03285 A2 2.12704 0.00001 0.00000 0.00011 0.00011 2.12714 A3 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A4 2.03292 -0.00001 0.00000 -0.00007 -0.00007 2.03285 A5 2.12704 0.00001 0.00000 0.00011 0.00011 2.12714 A6 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A7 2.07662 0.00001 0.00000 0.00011 0.00011 2.07673 A8 2.18667 0.00000 0.00000 -0.00002 -0.00002 2.18665 A9 2.01982 -0.00001 0.00000 -0.00009 -0.00009 2.01973 A10 1.91536 0.00000 0.00000 -0.00002 -0.00002 1.91533 A11 1.91605 0.00001 0.00000 0.00008 0.00008 1.91613 A12 1.96650 -0.00002 0.00000 -0.00010 -0.00010 1.96640 A13 1.86157 0.00000 0.00000 0.00008 0.00008 1.86165 A14 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A15 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88825 A16 2.07662 0.00001 0.00000 0.00011 0.00011 2.07673 A17 2.18667 0.00000 0.00000 -0.00002 -0.00002 2.18665 A18 2.01982 -0.00001 0.00000 -0.00009 -0.00009 2.01973 A19 1.96650 -0.00002 0.00000 -0.00010 -0.00010 1.96640 A20 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A21 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88825 A22 1.91536 0.00000 0.00000 -0.00002 -0.00002 1.91533 A23 1.91605 0.00001 0.00000 0.00008 0.00008 1.91613 A24 1.86157 0.00000 0.00000 0.00008 0.00008 1.86165 D1 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D2 -3.13398 -0.00001 0.00000 -0.00018 -0.00018 -3.13416 D3 3.13974 0.00001 0.00000 0.00023 0.00023 3.13997 D4 0.01246 0.00000 0.00000 0.00005 0.00005 0.01251 D5 0.00671 0.00000 0.00000 0.00000 0.00000 0.00670 D6 3.13398 0.00001 0.00000 0.00018 0.00018 3.13416 D7 -3.13974 -0.00001 0.00000 -0.00023 -0.00023 -3.13997 D8 -0.01246 0.00000 0.00000 -0.00005 -0.00005 -0.01251 D9 0.06811 -0.00001 0.00000 -0.00002 -0.00002 0.06809 D10 2.10878 0.00000 0.00000 0.00011 0.00011 2.10889 D11 -2.06870 0.00000 0.00000 0.00008 0.00008 -2.06862 D12 -3.08738 0.00000 0.00000 0.00015 0.00015 -3.08723 D13 -1.04672 0.00001 0.00000 0.00029 0.00029 -1.04643 D14 1.05899 0.00000 0.00000 0.00026 0.00026 1.05925 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.00345 -0.00001 0.00000 -0.00011 -0.00011 -1.00356 D17 1.02004 0.00000 0.00000 -0.00003 -0.00003 1.02001 D18 1.00345 0.00001 0.00000 0.00011 0.00011 1.00356 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11810 0.00000 0.00000 0.00008 0.00008 -1.11802 D21 -1.02004 0.00000 0.00000 0.00003 0.00003 -1.02001 D22 1.11810 0.00000 0.00000 -0.00008 -0.00008 1.11802 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 2.06870 0.00000 0.00000 -0.00008 -0.00008 2.06862 D25 -0.06811 0.00001 0.00000 0.00002 0.00002 -0.06809 D26 -2.10878 0.00000 0.00000 -0.00011 -0.00011 -2.10889 D27 -1.05899 0.00000 0.00000 -0.00026 -0.00026 -1.05925 D28 3.08738 0.00000 0.00000 -0.00015 -0.00015 3.08723 D29 1.04672 -0.00001 0.00000 -0.00029 -0.00029 1.04643 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.468123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0868 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,7) 1.3335 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R8 R(7,9) 1.5042 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5481 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5042 -DE/DX = 0.0 ! ! R14 R(14,15) 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4777 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8702 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.6515 -DE/DX = 0.0 ! ! A4 A(5,4,6) 116.4777 -DE/DX = 0.0 ! ! A5 A(5,4,7) 121.8702 -DE/DX = 0.0 ! ! A6 A(6,4,7) 121.6515 -DE/DX = 0.0 ! ! A7 A(4,7,8) 118.9816 -DE/DX = 0.0 ! ! A8 A(4,7,9) 125.2867 -DE/DX = 0.0 ! ! A9 A(8,7,9) 115.727 -DE/DX = 0.0 ! ! A10 A(7,9,10) 109.7419 -DE/DX = 0.0 ! ! A11 A(7,9,11) 109.7815 -DE/DX = 0.0 ! ! A12 A(7,9,14) 112.672 -DE/DX = 0.0 ! ! A13 A(10,9,11) 106.6602 -DE/DX = 0.0 ! ! A14 A(10,9,14) 109.6058 -DE/DX = 0.0 ! ! A15 A(11,9,14) 108.1898 -DE/DX = 0.0 ! ! A16 A(1,12,13) 118.9816 -DE/DX = 0.0 ! ! A17 A(1,12,14) 125.2867 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.727 -DE/DX = 0.0 ! ! A19 A(9,14,12) 112.672 -DE/DX = 0.0 ! ! A20 A(9,14,15) 109.6058 -DE/DX = 0.0 ! ! A21 A(9,14,16) 108.1898 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.7419 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.7815 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6602 -DE/DX = 0.0 ! ! D1 D(2,1,12,13) -0.3842 -DE/DX = 0.0 ! ! D2 D(2,1,12,14) -179.564 -DE/DX = 0.0 ! ! D3 D(3,1,12,13) 179.8938 -DE/DX = 0.0 ! ! D4 D(3,1,12,14) 0.714 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 0.3842 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 179.564 -DE/DX = 0.0 ! ! D7 D(6,4,7,8) -179.8938 -DE/DX = 0.0 ! ! D8 D(6,4,7,9) -0.714 -DE/DX = 0.0 ! ! D9 D(4,7,9,10) 3.9024 -DE/DX = 0.0 ! ! D10 D(4,7,9,11) 120.824 -DE/DX = 0.0 ! ! D11 D(4,7,9,14) -118.5278 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) -176.8941 -DE/DX = 0.0 ! ! D13 D(8,7,9,11) -59.9725 -DE/DX = 0.0 ! ! D14 D(8,7,9,14) 60.6757 -DE/DX = 0.0 ! ! D15 D(7,9,14,12) 180.0 -DE/DX = 0.0 ! ! D16 D(7,9,14,15) -57.4933 -DE/DX = 0.0 ! ! D17 D(7,9,14,16) 58.4441 -DE/DX = 0.0 ! ! D18 D(10,9,14,12) 57.4933 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 180.0 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -64.0626 -DE/DX = 0.0 ! ! D21 D(11,9,14,12) -58.4441 -DE/DX = 0.0 ! ! D22 D(11,9,14,15) 64.0626 -DE/DX = 0.0 ! ! D23 D(11,9,14,16) 180.0 -DE/DX = 0.0 ! ! D24 D(1,12,14,9) 118.5278 -DE/DX = 0.0 ! ! D25 D(1,12,14,15) -3.9024 -DE/DX = 0.0 ! ! D26 D(1,12,14,16) -120.824 -DE/DX = 0.0 ! ! D27 D(13,12,14,9) -60.6757 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 176.8941 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 59.9725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|JCW311|12-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Opt_anti2_631g||0,1|C,2.9980737335,-0.2251804506,0.135130966 9|H,3.9233966474,0.2836963292,0.3921444586|H,3.0312699126,-1.313034683 5,0.1172679523|C,-2.9980737335,0.2251804506,-0.1351309669|H,-3.9233966 474,-0.2836963292,-0.3921444586|H,-3.0312699126,1.3130346835,-0.117267 9523|C,-1.881123016,-0.4455874218,0.1490499074|H,-1.8964892509,-1.5368 511003,0.1161947881|C,-0.5594050739,0.1784082383,0.5044057859|H,-0.668 207866,1.2693851694,0.5632450976|H,-0.2436141934,-0.1611817142,1.50157 23189|C,1.881123016,0.4455874218,-0.1490499074|H,1.8964892509,1.536851 1003,-0.1161947881|C,0.5594050739,-0.1784082383,-0.5044057859|H,0.6682 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VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 12:31:22 2014.