Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4940. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq .chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 0.14653 -0.21895 H -2.97488 0.15382 -1.29341 H -3.87296 0.40775 0.27455 C -1.8702 -0.16909 0.45418 H -1.89026 -0.16536 1.53091 C -0.54387 -0.5274 -0.16975 H -0.64951 -0.60256 -1.24674 H -0.21005 -1.49283 0.19759 C 0.54387 0.5274 0.16975 H 0.64951 0.60256 1.24674 H 0.21005 1.49283 -0.19759 C 1.8702 0.16909 -0.45418 H 1.89026 0.16536 -1.53091 C 2.95624 -0.14653 0.21895 H 2.97488 -0.15382 1.29341 H 3.87296 -0.40775 -0.27455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2257 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2691 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092522 2.091900 0.000000 5 H 2.072581 3.042210 2.416190 1.076924 0.000000 6 C 2.505221 2.763419 3.486362 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138015 3.073425 8 H 3.225307 3.546668 4.127354 2.138749 2.522509 9 C 3.542169 3.829102 4.419695 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832226 4.917252 5.794126 3.863945 4.265380 13 H 5.020974 4.870949 6.044264 4.265380 4.876105 14 C 5.935920 6.128270 6.851885 4.832226 5.020974 15 H 6.128270 6.495072 6.945960 4.917252 4.870949 16 H 6.851885 6.945960 7.808060 5.794126 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138015 13 H 2.873614 2.668497 3.185681 2.199104 3.073425 14 C 3.542169 3.918887 3.440695 2.505221 2.634105 15 H 3.829102 4.448590 3.624575 2.763419 2.445740 16 H 4.419695 4.629885 4.251031 3.486362 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522509 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092522 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416190 1.073381 1.824698 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053241 1.3639164 1.3466838 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 213.0976755892 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) = -234.609546980 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 -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993751 0.370518 0.366701 0.696107 -0.049094 -0.032575 2 H 0.370518 0.575951 -0.045748 -0.035490 0.006652 -0.013615 3 H 0.366701 -0.045748 0.570552 -0.024943 -0.008986 0.005339 4 C 0.696107 -0.035490 -0.024943 4.758324 0.368938 0.389218 5 H -0.049094 0.006652 -0.008986 0.368938 0.610586 -0.057386 6 C -0.032575 -0.013615 0.005339 0.389218 -0.057386 5.051629 7 H -0.007222 0.007242 0.000047 -0.037343 0.005550 0.369321 8 H 0.001487 0.000174 -0.000224 -0.031323 -0.002378 0.364679 9 C -0.002432 0.000234 -0.000113 -0.043179 -0.001888 0.355126 10 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038300 11 H 0.002029 0.000101 -0.000066 0.000363 -0.000183 -0.043136 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043179 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007222 0.001487 -0.002432 0.000078 0.002029 -0.000024 2 H 0.007242 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037343 -0.031323 -0.043179 -0.002162 0.000363 0.004245 5 H 0.005550 -0.002378 -0.001888 0.003953 -0.000183 0.000007 6 C 0.369321 0.364679 0.355126 -0.038300 -0.043136 -0.043179 7 H 0.594867 -0.035778 -0.038300 0.005537 -0.004714 -0.002162 8 H -0.035778 0.592129 -0.043136 -0.004714 0.006384 0.000363 9 C -0.038300 -0.043136 5.051629 0.369321 0.364679 0.389218 10 H 0.005537 -0.004714 0.369321 0.594867 -0.035778 -0.037343 11 H -0.004714 0.006384 0.364679 -0.035778 0.592129 -0.031323 12 C -0.002162 0.000363 0.389218 -0.037343 -0.031323 4.758324 13 H 0.003953 -0.000183 -0.057386 0.005550 -0.002378 0.368938 14 C 0.000078 0.002029 -0.032575 -0.007222 0.001487 0.696107 15 H 0.000025 0.000101 -0.013615 0.007242 0.000174 -0.035490 16 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024943 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002432 0.000234 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002029 0.000101 -0.000066 9 C -0.057386 -0.032575 -0.013615 0.005339 10 H 0.005550 -0.007222 0.007242 0.000047 11 H -0.002378 0.001487 0.000174 -0.000224 12 C 0.368938 0.696107 -0.035490 -0.024943 13 H 0.610586 -0.049094 0.006652 -0.008986 14 C -0.049094 4.993751 0.370518 0.366701 15 H 0.006652 0.370518 0.575951 -0.045748 16 H -0.008986 0.366701 -0.045748 0.570552 Mulliken charges: 1 1 C -0.339323 2 H 0.133969 3 H 0.137432 4 C -0.042728 5 H 0.124223 6 C -0.302923 7 H 0.138893 8 H 0.150457 9 C -0.302923 10 H 0.138893 11 H 0.150457 12 C -0.042728 13 H 0.124223 14 C -0.339323 15 H 0.133969 16 H 0.137432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081495 6 C -0.013573 9 C -0.013573 12 C 0.081495 14 C -0.067922 Electronic spatial extent (au): = 908.1608 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= -38.4335 YY= -40.3330 ZZ= -35.6269 XY= -1.2060 XZ= -0.1192 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= -2.2019 ZZ= 2.5042 XY= -1.2060 XZ= -0.1192 YZ= -0.2611 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= -1014.9050 YYYY= -86.3313 ZZZZ= -98.7788 XXXY= -27.8050 XXXZ= -6.2960 YYYX= 0.1012 YYYZ= -1.1442 ZZZX= 0.9405 ZZZY= -0.2305 XXYY= -209.6561 XXZZ= -182.6309 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= -0.1614 ZZXY= -0.2582 N-N= 2.130976755892D+02 E-N=-9.683960238446D+02 KE= 2.325014246553D+02 Symmetry AG KE= 1.178149123704D+02 Symmetry AU KE= 1.146865122849D+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 -0.010377616 0.002937810 -0.004742507 2 1 -0.000128186 -0.000021934 -0.010017297 3 1 -0.008663510 0.002541639 0.004420287 4 6 0.019034648 -0.007180101 -0.001574759 5 1 -0.000419746 0.000314340 0.010248432 6 6 -0.003641580 0.012490308 0.008506726 7 1 -0.000975764 -0.001376082 -0.008108382 8 1 0.002843653 -0.007755277 0.002113315 9 6 0.003641580 -0.012490308 -0.008506726 10 1 0.000975764 0.001376082 0.008108382 11 1 -0.002843653 0.007755277 -0.002113315 12 6 -0.019034648 0.007180101 0.001574759 13 1 0.000419746 -0.000314340 -0.010248432 14 6 0.010377616 -0.002937810 0.004742507 15 1 0.000128186 0.000021934 0.010017297 16 1 0.008663510 -0.002541639 -0.004420287 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034648 RMS 0.007201892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022416383 RMS 0.005336274 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27041142D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358242 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R4 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.93428 0.00011 0.00000 0.00039 0.00039 2.93466 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R13 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R14 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A4 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A5 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A8 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A12 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A13 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A14 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A15 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A16 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A17 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A18 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A19 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A20 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D2 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D3 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D4 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D5 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D6 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D7 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D8 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D9 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D10 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D11 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D12 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D16 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D17 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D20 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D21 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D22 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D23 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D24 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D25 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D26 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D27 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D28 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D29 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 Item Value Threshold Converged? Maximum Force 0.022416 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986686 0.145455 -0.224018 2 1 0 -3.011224 0.148681 -1.312680 3 1 0 -3.914378 0.408398 0.279236 4 6 0 -1.879408 -0.167890 0.452447 5 1 0 -1.898223 -0.159064 1.543923 6 6 0 -0.551266 -0.520069 -0.168976 7 1 0 -0.661034 -0.597674 -1.257639 8 1 0 -0.216486 -1.501010 0.193708 9 6 0 0.551266 0.520069 0.168976 10 1 0 0.661034 0.597674 1.257639 11 1 0 0.216486 1.501010 -0.193708 12 6 0 1.879408 0.167890 -0.452447 13 1 0 1.898223 0.159064 -1.543923 14 6 0 2.986686 -0.145455 0.224018 15 1 0 3.011224 -0.148681 1.312680 16 1 0 3.914378 -0.408398 -0.279236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334861 2.120589 2.122077 0.000000 5 H 2.098356 3.081178 2.446697 1.091674 0.000000 6 C 2.525317 2.794043 3.517594 1.508031 2.208765 7 H 2.651277 2.466468 3.736096 2.143255 3.093827 8 H 3.249515 3.577882 4.162638 2.146966 2.540106 9 C 3.579369 3.876153 4.468400 2.542010 2.889930 10 H 3.963038 4.504843 4.682680 2.772772 2.684103 11 H 3.478327 3.674099 4.299013 2.755996 3.201125 12 C 4.871504 4.965747 5.844755 3.880757 4.285194 13 H 5.060106 4.914900 6.096918 4.285194 4.903978 14 C 5.997211 6.198619 6.923473 4.871504 5.060106 15 H 6.198619 6.576535 7.024407 4.965747 4.914900 16 H 6.923473 7.024407 7.891037 5.844755 6.096918 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098118 1.766366 0.000000 9 C 1.552956 2.180424 2.162132 0.000000 10 H 2.180424 3.082750 2.511268 1.096931 0.000000 11 H 2.162132 2.511268 3.057725 1.098118 1.766366 12 C 2.542010 2.772772 2.755996 1.508031 2.143255 13 H 2.889930 2.684103 3.201125 2.208765 3.093827 14 C 3.579369 3.963038 3.478327 2.525317 2.651277 15 H 3.876153 4.504843 3.674099 2.794043 2.466468 16 H 4.468400 4.682680 4.299013 3.517594 3.736096 11 12 13 14 15 11 H 0.000000 12 C 2.146966 0.000000 13 H 2.540106 1.091674 0.000000 14 C 3.249515 1.334861 2.098356 0.000000 15 H 3.577882 2.120589 3.081178 1.088943 0.000000 16 H 4.162638 2.122077 2.446697 1.087665 1.848605 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 -2.986686 0.145455 -0.224018 2 1 0 -3.011224 0.148681 -1.312680 3 1 0 -3.914378 0.408398 0.279236 4 6 0 -1.879408 -0.167890 0.452447 5 1 0 -1.898223 -0.159064 1.543923 6 6 0 -0.551266 -0.520069 -0.168976 7 1 0 -0.661034 -0.597674 -1.257639 8 1 0 -0.216486 -1.501010 0.193708 9 6 0 0.551266 0.520069 0.168976 10 1 0 0.661034 0.597674 1.257639 11 1 0 0.216486 1.501010 -0.193708 12 6 0 1.879408 0.167890 -0.452447 13 1 0 1.898223 0.159064 -1.543923 14 6 0 2.986686 -0.145455 0.224018 15 1 0 3.011224 -0.148681 1.312680 16 1 0 3.914378 -0.408398 -0.279236 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635586 1.3408389 1.3227249 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 211.4188913277 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000315 0.000093 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) = -234.611612480 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 0.000548957 -0.000245154 0.000960028 2 1 0.000348229 -0.000044734 0.000287412 3 1 0.000530913 -0.000320303 0.000032440 4 6 0.000956122 -0.000346650 -0.001787418 5 1 -0.000668389 0.000371679 -0.000003598 6 6 -0.001053404 0.002956376 0.001717868 7 1 0.000188461 -0.000374512 -0.000443026 8 1 -0.000041381 -0.000764872 -0.000276911 9 6 0.001053404 -0.002956376 -0.001717868 10 1 -0.000188461 0.000374512 0.000443026 11 1 0.000041381 0.000764872 0.000276911 12 6 -0.000956122 0.000346650 0.001787418 13 1 0.000668389 -0.000371679 0.000003598 14 6 -0.000548957 0.000245154 -0.000960028 15 1 -0.000348229 0.000044734 -0.000287412 16 1 -0.000530913 0.000320303 -0.000032440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956376 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974991 RMS 0.000581609 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= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3639D-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 0.00646 0.00648 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 --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79876484D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874293 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R8 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A4 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A5 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A8 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A12 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A13 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A14 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A18 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D2 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D3 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D4 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D5 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D6 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D7 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D8 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D9 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D10 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D11 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D12 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D16 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D17 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D20 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D21 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D22 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D23 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D24 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D25 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D26 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D27 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D28 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D29 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987730 0.142819 -0.223907 2 1 0 -3.013660 0.139451 -1.312404 3 1 0 -3.914947 0.401664 0.281394 4 6 0 -1.878208 -0.161600 0.450488 5 1 0 -1.899099 -0.145766 1.542160 6 6 0 -0.553898 -0.514322 -0.171350 7 1 0 -0.662808 -0.587590 -1.261303 8 1 0 -0.225566 -1.501559 0.183401 9 6 0 0.553898 0.514322 0.171350 10 1 0 0.662808 0.587590 1.261303 11 1 0 0.225566 1.501559 -0.183401 12 6 0 1.878208 0.161600 -0.450488 13 1 0 1.899099 0.145766 -1.542160 14 6 0 2.987730 -0.142819 0.223907 15 1 0 3.013660 -0.139451 1.312404 16 1 0 3.914947 -0.401664 -0.281394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849666 0.000000 4 C 1.333611 2.118413 2.119945 0.000000 5 H 2.094610 3.077683 2.439847 1.091987 0.000000 6 C 2.521533 2.789239 3.512927 1.504955 2.209415 7 H 2.648575 2.461241 3.732954 2.142171 3.095647 8 H 3.240282 3.564241 4.152516 2.144307 2.546589 9 C 3.582928 3.881949 4.471619 2.539671 2.886526 10 H 3.966118 4.510124 4.685150 2.770463 2.679563 11 H 3.488995 3.690877 4.309251 2.755680 3.194595 12 C 4.871246 4.967269 5.844135 3.876451 4.281724 13 H 5.061511 4.918132 6.098685 4.281724 4.901462 14 C 5.999020 6.201339 6.924356 4.871246 5.061511 15 H 6.201339 6.579969 7.025765 4.967269 4.918132 16 H 6.924356 7.025765 7.891090 5.844135 6.098685 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764565 0.000000 9 C 1.550085 2.178779 2.161362 0.000000 10 H 2.178779 3.082507 2.513091 1.097829 0.000000 11 H 2.161362 2.513091 3.058886 1.099221 1.764565 12 C 2.539671 2.770463 2.755680 1.504955 2.142171 13 H 2.886526 2.679563 3.194595 2.209415 3.095647 14 C 3.582928 3.966118 3.488995 2.521533 2.648575 15 H 3.881949 4.510124 3.690877 2.789239 2.461241 16 H 4.471619 4.685150 4.309251 3.512927 3.732954 11 12 13 14 15 11 H 0.000000 12 C 2.144307 0.000000 13 H 2.546589 1.091987 0.000000 14 C 3.240282 1.333611 2.094610 0.000000 15 H 3.564241 2.118413 3.077683 1.088811 0.000000 16 H 4.152516 2.119945 2.439847 1.087227 1.849666 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 -2.987730 0.142819 -0.223907 2 1 0 -3.013660 0.139451 -1.312404 3 1 0 -3.914947 0.401664 0.281394 4 6 0 -1.878208 -0.161600 0.450488 5 1 0 -1.899099 -0.145766 1.542160 6 6 0 -0.553898 -0.514322 -0.171350 7 1 0 -0.662808 -0.587590 -1.261303 8 1 0 -0.225566 -1.501559 0.183401 9 6 0 0.553898 0.514322 0.171350 10 1 0 0.662808 0.587590 1.261303 11 1 0 0.225566 1.501559 -0.183401 12 6 0 1.878208 0.161600 -0.450488 13 1 0 1.899099 0.145766 -1.542160 14 6 0 2.987730 -0.142819 0.223907 15 1 0 3.013660 -0.139451 1.312404 16 1 0 3.914947 -0.401664 -0.281394 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032660 1.3411168 1.3222543 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 211.5715540799 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000076 0.000186 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) = -234.611679289 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000276416 -0.000121459 0.000057919 2 1 0.000071390 0.000048712 0.000189842 3 1 0.000231143 -0.000102017 -0.000049427 4 6 0.000290845 -0.000188152 -0.000293842 5 1 -0.000115300 0.000178345 -0.000135415 6 6 -0.000127227 0.000952845 0.000549869 7 1 0.000021243 -0.000095354 0.000014012 8 1 -0.000045124 -0.000192406 -0.000183684 9 6 0.000127227 -0.000952845 -0.000549869 10 1 -0.000021243 0.000095354 -0.000014012 11 1 0.000045124 0.000192406 0.000183684 12 6 -0.000290845 0.000188152 0.000293842 13 1 0.000115300 -0.000178345 0.000135415 14 6 0.000276416 0.000121459 -0.000057919 15 1 -0.000071390 -0.000048712 -0.000189842 16 1 -0.000231143 0.000102017 0.000049427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952845 RMS 0.000272570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399988 RMS 0.000140718 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= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-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 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63823874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124728 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R6 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R8 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 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 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A4 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A5 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A8 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A12 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A13 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A14 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A15 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A16 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A17 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A18 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A19 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A20 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D2 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D3 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D4 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D5 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D6 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D7 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D8 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D9 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D10 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D11 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D12 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D16 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D17 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D20 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D21 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D22 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D23 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D24 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D25 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D26 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D27 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D28 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D29 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993470 0.138485 -0.224470 2 1 0 -3.022961 0.127727 -1.312552 3 1 0 -3.919362 0.395767 0.283124 4 6 0 -1.879783 -0.154852 0.447617 5 1 0 -1.899223 -0.129468 1.539065 6 6 0 -0.557351 -0.508188 -0.174820 7 1 0 -0.666133 -0.574422 -1.265486 8 1 0 -0.235899 -1.501625 0.170449 9 6 0 0.557351 0.508188 0.174820 10 1 0 0.666133 0.574422 1.265486 11 1 0 0.235899 1.501625 -0.170449 12 6 0 1.879783 0.154852 -0.447617 13 1 0 1.899223 0.129468 -1.539065 14 6 0 2.993470 -0.138485 0.224470 15 1 0 3.022961 -0.127727 1.312552 16 1 0 3.919362 -0.395767 -0.283124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849747 0.000000 4 C 1.333435 2.117759 2.118991 0.000000 5 H 2.092661 3.075818 2.436026 1.091916 0.000000 6 C 2.520978 2.788916 3.511405 1.503695 2.209401 7 H 2.647348 2.459648 3.731348 2.140959 3.095803 8 H 3.232665 3.552717 4.144960 2.143122 2.553932 9 C 3.592276 3.895595 4.479434 2.540406 2.881410 10 H 3.975262 4.522746 4.692944 2.771721 2.674203 11 H 3.505695 3.716472 4.323754 2.757178 3.184595 12 C 4.878387 4.978528 5.849966 3.877073 4.278858 13 H 5.066230 4.927394 6.103051 4.278858 4.895929 14 C 6.010135 6.215364 6.933695 4.878387 5.066230 15 H 6.215364 6.596181 7.037729 4.978528 4.927394 16 H 6.933695 7.037729 7.898910 5.849966 6.103051 6 7 8 9 10 6 C 0.000000 7 H 1.098076 0.000000 8 H 1.099754 1.762588 0.000000 9 C 1.548493 2.177944 2.160697 0.000000 10 H 2.177944 3.082304 2.514506 1.098076 0.000000 11 H 2.160697 2.514506 3.059136 1.099754 1.762588 12 C 2.540406 2.771721 2.757178 1.503695 2.140959 13 H 2.881410 2.674203 3.184595 2.209401 3.095803 14 C 3.592276 3.975262 3.505695 2.520978 2.647348 15 H 3.895595 4.522746 3.716472 2.788916 2.459648 16 H 4.479434 4.692944 4.323754 3.511405 3.731348 11 12 13 14 15 11 H 0.000000 12 C 2.143122 0.000000 13 H 2.553932 1.091916 0.000000 14 C 3.232665 1.333435 2.092661 0.000000 15 H 3.552717 2.117759 3.075818 1.088535 0.000000 16 H 4.144960 2.118991 2.436026 1.086794 1.849747 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 -2.993470 0.138485 -0.224470 2 1 0 -3.022961 0.127727 -1.312552 3 1 0 -3.919362 0.395767 0.283124 4 6 0 -1.879783 -0.154852 0.447617 5 1 0 -1.899223 -0.129468 1.539065 6 6 0 -0.557351 -0.508188 -0.174820 7 1 0 -0.666133 -0.574422 -1.265486 8 1 0 -0.235899 -1.501625 0.170449 9 6 0 0.557351 0.508188 0.174820 10 1 0 0.666133 0.574422 1.265486 11 1 0 0.235899 1.501625 -0.170449 12 6 0 1.879783 0.154852 -0.447617 13 1 0 1.899223 0.129468 -1.539065 14 6 0 2.993470 -0.138485 0.224470 15 1 0 3.022961 -0.127727 1.312552 16 1 0 3.919362 -0.395767 -0.283124 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656687 1.3376746 1.3180010 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 211.5520301427 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000174 0.000099 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) = -234.611698336 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 -0.000032463 -0.000069404 -0.000150373 2 1 -0.000048045 0.000030675 0.000001175 3 1 -0.000037863 -0.000022194 0.000000845 4 6 -0.000187504 0.000139024 0.000243040 5 1 0.000112247 0.000013910 -0.000029100 6 6 0.000321965 -0.000245247 -0.000217852 7 1 -0.000021692 0.000080546 0.000064564 8 1 -0.000064965 0.000044924 -0.000003282 9 6 -0.000321965 0.000245247 0.000217852 10 1 0.000021692 -0.000080546 -0.000064564 11 1 0.000064965 -0.000044924 0.000003282 12 6 0.000187504 -0.000139024 -0.000243040 13 1 -0.000112247 -0.000013910 0.000029100 14 6 0.000032463 0.000069404 0.000150373 15 1 0.000048045 -0.000030675 -0.000001175 16 1 0.000037863 0.000022194 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321965 RMS 0.000127393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224051 RMS 0.000062745 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= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78331382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47860 0.11864 Iteration 1 RMS(Cart)= 0.00604108 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R8 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A8 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A12 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A13 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A14 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A19 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D4 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D5 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D6 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D7 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D8 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D9 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D10 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D11 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D12 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D16 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D17 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D20 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D21 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D22 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D23 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D24 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D25 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D26 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D27 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D28 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996418 0.136507 -0.224936 2 1 0 -3.028369 0.121183 -1.312871 3 1 0 -3.922016 0.392749 0.283698 4 6 0 -1.880513 -0.150774 0.446224 5 1 0 -1.897727 -0.121032 1.537581 6 6 0 -0.558788 -0.505467 -0.177182 7 1 0 -0.667563 -0.566857 -1.268116 8 1 0 -0.241203 -1.501609 0.163989 9 6 0 0.558788 0.505467 0.177182 10 1 0 0.667563 0.566857 1.268116 11 1 0 0.241203 1.501609 -0.163989 12 6 0 1.880513 0.150774 -0.446224 13 1 0 1.897727 0.121032 -1.537581 14 6 0 2.996418 -0.136507 0.224936 15 1 0 3.028369 -0.121183 1.312871 16 1 0 3.922016 -0.392749 -0.283698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849700 0.000000 4 C 1.333503 2.118006 2.118860 0.000000 5 H 2.092824 3.076052 2.435968 1.091898 0.000000 6 C 2.521201 2.789499 3.511482 1.503795 2.209290 7 H 2.646982 2.459432 3.731011 2.140872 3.095803 8 H 3.228916 3.547233 4.141414 2.142837 2.556720 9 C 3.596849 3.903284 4.483487 2.540320 2.877091 10 H 3.979844 4.529904 4.697194 2.771857 2.669554 11 H 3.514173 3.730362 4.331557 2.757609 3.178573 12 C 4.881970 4.984884 5.853263 3.877204 4.276033 13 H 5.067143 4.931219 6.104122 4.276033 4.890879 14 C 6.015897 6.223288 6.938898 4.881970 5.067143 15 H 6.223288 6.605856 7.044940 4.984884 4.931219 16 H 6.938898 7.044940 7.903657 5.853263 6.104122 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099799 1.762518 0.000000 9 C 1.548075 2.177774 2.160674 0.000000 10 H 2.177774 3.082262 2.514657 1.098061 0.000000 11 H 2.160674 2.514657 3.059346 1.099799 1.762518 12 C 2.540320 2.771857 2.757609 1.503795 2.140872 13 H 2.877091 2.669554 3.178573 2.209290 3.095803 14 C 3.596849 3.979844 3.514173 2.521201 2.646982 15 H 3.903284 4.529904 3.730362 2.789499 2.459432 16 H 4.483487 4.697194 4.331557 3.511482 3.731011 11 12 13 14 15 11 H 0.000000 12 C 2.142837 0.000000 13 H 2.556720 1.091898 0.000000 14 C 3.228916 1.333503 2.092824 0.000000 15 H 3.547233 2.118006 3.076052 1.088512 0.000000 16 H 4.141414 2.118860 2.435968 1.086785 1.849700 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 -2.996418 0.136507 -0.224936 2 1 0 -3.028369 0.121183 -1.312871 3 1 0 -3.922016 0.392749 0.283698 4 6 0 -1.880513 -0.150774 0.446224 5 1 0 -1.897727 -0.121032 1.537581 6 6 0 -0.558788 -0.505467 -0.177182 7 1 0 -0.667563 -0.566857 -1.268116 8 1 0 -0.241203 -1.501609 0.163989 9 6 0 0.558788 0.505467 0.177182 10 1 0 0.667563 0.566857 1.268116 11 1 0 0.241203 1.501609 -0.163989 12 6 0 1.880513 0.150774 -0.446224 13 1 0 1.897727 0.121032 -1.537581 14 6 0 2.996418 -0.136507 0.224936 15 1 0 3.028369 -0.121183 1.312871 16 1 0 3.922016 -0.392749 -0.283698 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390043 1.3359583 1.3158066 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 211.5194935366 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000105 0.000084 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) = -234.611701940 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 0.000030545 -0.000066054 -0.000046447 2 1 -0.000024962 0.000021330 -0.000005117 3 1 -0.000042977 0.000021386 -0.000005906 4 6 -0.000226827 0.000047923 0.000129050 5 1 0.000081315 0.000004225 -0.000015097 6 6 0.000183610 -0.000221065 -0.000186001 7 1 -0.000015310 0.000059164 0.000050310 8 1 -0.000032566 0.000052998 0.000013931 9 6 -0.000183610 0.000221065 0.000186001 10 1 0.000015310 -0.000059164 -0.000050310 11 1 0.000032566 -0.000052998 -0.000013931 12 6 0.000226827 -0.000047923 -0.000129050 13 1 -0.000081315 -0.000004225 0.000015097 14 6 -0.000030545 0.000066054 0.000046447 15 1 0.000024962 -0.000021330 0.000005117 16 1 0.000042977 -0.000021386 0.000005906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226827 RMS 0.000094794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195781 RMS 0.000046246 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= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23468952D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50984 -0.46036 -0.15870 0.10922 Iteration 1 RMS(Cart)= 0.00308990 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 8.78D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R8 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 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 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 A1 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A8 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A12 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D2 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D3 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D4 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D5 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D6 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D7 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D8 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D9 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D10 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D11 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D12 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D16 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D17 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D20 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D21 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D22 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D23 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D24 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D25 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D26 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D27 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D28 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D29 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008147 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731095 2.140992 3.095721 8 H 3.227244 3.544708 4.140283 2.142810 2.558075 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019108 6.227585 6.941771 4.884192 5.067305 15 H 6.227585 6.611027 7.048860 4.988496 4.932840 16 H 6.941771 7.048860 7.906275 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540582 2.772200 2.758120 1.504189 2.140992 13 H 2.874355 2.666615 3.174981 2.209212 3.095721 14 C 3.599293 3.982291 3.518497 2.521566 2.646953 15 H 3.907332 4.533647 3.737376 2.789977 2.459484 16 H 4.485443 4.699329 4.335060 3.511947 3.731095 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 3.544708 2.118140 3.076374 1.088507 0.000000 16 H 4.140283 2.118957 2.436626 1.086846 1.849594 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 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 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 211.4886136973 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000055 -0.000006 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) = -234.611702795 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 0.000014486 0.000005774 0.000014271 2 1 -0.000002818 -0.000005246 -0.000005128 3 1 -0.000009445 -0.000009473 -0.000006615 4 6 -0.000020603 0.000027299 -0.000005997 5 1 0.000008229 -0.000016258 0.000002201 6 6 0.000014852 -0.000035907 -0.000015743 7 1 -0.000001374 0.000008751 0.000004094 8 1 0.000008516 0.000002373 -0.000003552 9 6 -0.000014852 0.000035907 0.000015743 10 1 0.000001374 -0.000008751 -0.000004094 11 1 -0.000008516 -0.000002373 0.000003552 12 6 0.000020603 -0.000027299 0.000005997 13 1 -0.000008229 0.000016258 -0.000002201 14 6 -0.000014486 -0.000005774 -0.000014271 15 1 0.000002818 0.000005246 0.000005128 16 1 0.000009445 0.000009473 0.000006615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035907 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015206 RMS 0.000006452 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= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.64984539D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19931 -0.13753 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.37D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 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 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A8 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D2 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D3 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D5 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D6 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D7 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D8 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D9 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D10 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D11 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D20 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D21 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D22 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D23 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D24 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -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(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7419 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7814 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1899 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.714 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.564 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9021 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8236 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5281 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8944 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9729 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0626 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0626 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5281 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8944 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9729 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8236 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.714 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.564 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8938 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731095 2.140992 3.095721 8 H 3.227244 3.544708 4.140283 2.142810 2.558075 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019108 6.227585 6.941771 4.884192 5.067305 15 H 6.227585 6.611027 7.048860 4.988496 4.932840 16 H 6.941771 7.048860 7.906275 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540582 2.772200 2.758120 1.504189 2.140992 13 H 2.874355 2.666615 3.174981 2.209212 3.095721 14 C 3.599293 3.982291 3.518497 2.521566 2.646953 15 H 3.907332 4.533647 3.737376 2.789977 2.459484 16 H 4.485443 4.699329 4.335060 3.511947 3.731095 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 3.544708 2.118140 3.076374 1.088507 0.000000 16 H 4.140283 2.118957 2.436626 1.086846 1.849594 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 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 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 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 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 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388354 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056889 5.054573 7 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 8 H 0.000825 0.000154 -0.000207 -0.032383 -0.001959 0.363102 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037936 -0.032383 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596267 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054573 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596267 -0.032383 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032383 4.770363 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006777 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047490 0.006120 -0.008201 14 C -0.047490 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Electronic spatial extent (au): = 926.1820 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= -40.5728 ZZ= -35.7636 XY= -1.1518 XZ= -0.0858 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= -2.3334 ZZ= 2.4758 XY= -1.1518 XZ= -0.0858 YZ= -0.1042 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= -1038.2672 YYYY= -84.2133 ZZZZ= -100.1729 XXXY= -27.9267 XXXZ= -8.1881 YYYX= 0.2340 YYYZ= -2.0403 ZZZX= -0.5153 ZZZY= -0.9528 XXYY= -215.7664 XXZZ= -187.2619 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.8851 ZZXY= -0.3405 N-N= 2.114886136973D+02 E-N=-9.649438911542D+02 KE= 2.322230967572D+02 Symmetry AG KE= 1.176805842246D+02 Symmetry AU KE= 1.145425125326D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H10|YQ711|03-Dec -2013|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,-2.9980743716,0.135175797,-0.2251474896|H,-3.031267 6935,0.1176727386,-1.313007623|H,-3.9234008434,0.3920098647,0.28381285 5|C,-1.8811225587,-0.1492152715,0.4455294755|H,-1.8964934177,-0.116721 0384,1.5368039746|C,-0.5593998557,-0.5043500248,-0.1785798529|H,-0.668 1983063,-0.5628246776,-1.2695770123|H,-0.2436026909,-1.5016284812,0.16 06757496|C,0.5593998557,0.5043500248,0.1785798529|H,0.6681983063,0.562 8246776,1.2695770123|H,0.2436026909,1.5016284812,-0.1606757496|C,1.881 1225587,0.1492152715,-0.4455294755|H,1.8964934177,0.1167210384,-1.5368 039746|C,2.9980743716,-0.135175797,0.2251474896|H,3.0312676935,-0.1176 727386,1.313007623|H,3.9234008434,-0.3920098647,-0.283812855||Version= EM64W-G09RevD.01|State=1-AG|HF=-234.6117028|RMSD=7.835e-009|RMSF=1.326 e-005|Dipole=0.,0.,0.|Quadrupole=-0.1058629,-1.7348283,1.8406911,-0.85 63354,-0.063808,-0.0774465|PG=CI [X(C6H10)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:27:07 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9980743716,0.135175797,-0.2251474896 H,0,-3.0312676935,0.1176727386,-1.313007623 H,0,-3.9234008434,0.3920098647,0.283812855 C,0,-1.8811225587,-0.1492152715,0.4455294755 H,0,-1.8964934177,-0.1167210384,1.5368039746 C,0,-0.5593998557,-0.5043500248,-0.1785798529 H,0,-0.6681983063,-0.5628246776,-1.2695770123 H,0,-0.2436026909,-1.5016284812,0.1606757496 C,0,0.5593998557,0.5043500248,0.1785798529 H,0,0.6681983063,0.5628246776,1.2695770123 H,0,0.2436026909,1.5016284812,-0.1606757496 C,0,1.8811225587,0.1492152715,-0.4455294755 H,0,1.8964934177,0.1167210384,-1.5368039746 C,0,2.9980743716,-0.135175797,0.2251474896 H,0,3.0312676935,-0.1176727386,1.313007623 H,0,3.9234008434,-0.3920098647,-0.283812855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5042 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.098 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5481 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(9,12) 1.5042 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3335 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.4778 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6516 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8701 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.9815 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2867 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7271 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7419 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.7814 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.672 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.6601 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.6058 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.1899 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.6058 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.1899 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.672 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6601 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.7419 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.7814 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.7271 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.2867 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.9815 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.6516 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8701 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.4778 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8938 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.714 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3843 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.564 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -3.9021 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -120.8236 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 118.5281 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 176.8944 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 59.9729 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -60.6754 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 57.4933 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.4441 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 64.0626 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -57.4933 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -64.0626 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.4441 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 60.6754 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -118.5281 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -176.8944 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 3.9021 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -59.9729 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 120.8236 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.714 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.564 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.8938 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.3843 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 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 2.646953 2.459484 3.731095 2.140992 3.095721 8 H 3.227244 3.544708 4.140283 2.142810 2.558075 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019108 6.227585 6.941771 4.884192 5.067305 15 H 6.227585 6.611027 7.048860 4.988496 4.932840 16 H 6.941771 7.048860 7.906275 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548145 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514560 1.097967 0.000000 11 H 2.160806 2.514560 3.059442 1.099721 1.762741 12 C 2.540582 2.772200 2.758120 1.504189 2.140992 13 H 2.874355 2.666615 3.174981 2.209212 3.095721 14 C 3.599293 3.982291 3.518497 2.521566 2.646953 15 H 3.907332 4.533647 3.737376 2.789977 2.459484 16 H 4.485443 4.699329 4.335060 3.511947 3.731095 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 3.544708 2.118140 3.076374 1.088507 0.000000 16 H 4.140283 2.118957 2.436626 1.086846 1.849594 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 0.135176 -0.225147 2 1 0 -3.031268 0.117673 -1.313008 3 1 0 -3.923401 0.392010 0.283813 4 6 0 -1.881123 -0.149215 0.445529 5 1 0 -1.896493 -0.116721 1.536804 6 6 0 -0.559400 -0.504350 -0.178580 7 1 0 -0.668198 -0.562825 -1.269577 8 1 0 -0.243603 -1.501628 0.160676 9 6 0 0.559400 0.504350 0.178580 10 1 0 0.668198 0.562825 1.269577 11 1 0 0.243603 1.501628 -0.160676 12 6 0 1.881123 0.149215 -0.445529 13 1 0 1.896493 0.116721 -1.536804 14 6 0 2.998074 -0.135176 0.225147 15 1 0 3.031268 -0.117673 1.313008 16 1 0 3.923401 -0.392010 -0.283813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 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 211.4886136973 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\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 opt freq.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) = -234.611702795 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= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 6.88D-11 1.01D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.51D-14 4.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 161 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 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 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 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388354 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056889 5.054574 7 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 8 H 0.000825 0.000154 -0.000207 -0.032383 -0.001959 0.363102 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037936 -0.032383 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596267 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054574 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596267 -0.032383 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032383 4.770363 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006777 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047490 0.006120 -0.008201 14 C -0.047490 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082120 6 C -0.014148 9 C -0.014148 12 C 0.082120 14 C -0.067973 APT charges: 1 1 C -0.106864 2 H 0.017942 3 H 0.013846 4 C 0.069931 5 H -0.013611 6 C 0.103700 7 H -0.041185 8 H -0.043759 9 C 0.103700 10 H -0.041185 11 H -0.043759 12 C 0.069931 13 H -0.013611 14 C -0.106864 15 H 0.017942 16 H 0.013846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075076 4 C 0.056320 6 C 0.018757 9 C 0.018757 12 C 0.056320 14 C -0.075076 Electronic spatial extent (au): = 926.1820 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= -40.5728 ZZ= -35.7636 XY= -1.1518 XZ= -0.0858 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= -2.3334 ZZ= 2.4758 XY= -1.1518 XZ= -0.0858 YZ= -0.1042 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= -1038.2672 YYYY= -84.2133 ZZZZ= -100.1729 XXXY= -27.9267 XXXZ= -8.1881 YYYX= 0.2340 YYYZ= -2.0403 ZZZX= -0.5153 ZZZY= -0.9528 XXYY= -215.7664 XXZZ= -187.2619 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.8851 ZZXY= -0.3405 N-N= 2.114886136973D+02 E-N=-9.649438920146D+02 KE= 2.322230970765D+02 Symmetry AG KE= 1.176805843880D+02 Symmetry AU KE= 1.145425126885D+02 Exact polarizability: 93.120 -9.524 37.812 8.572 -1.164 58.950 Approx polarizability: 117.151 -15.912 53.972 19.628 -4.366 87.971 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 --- -18.6408 -11.7142 -0.0009 -0.0002 0.0006 1.8329 Low frequencies --- 72.7317 80.1444 120.0237 Diagonal vibrational polarizability: 1.5919033 3.7808484 0.9643825 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 -- 72.7317 80.1444 120.0194 Red. masses -- 2.7184 2.6706 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 0.22 0.01 -0.04 -0.01 0.18 -0.13 -0.10 0.02 2 1 0.10 0.45 0.00 -0.19 0.11 0.18 -0.23 -0.27 0.02 3 1 0.07 0.26 0.02 0.02 -0.10 0.33 -0.11 -0.12 0.07 4 6 -0.02 -0.10 0.00 0.05 -0.05 0.00 -0.03 0.13 -0.04 5 1 -0.07 -0.32 0.01 0.19 -0.17 0.01 0.06 0.28 -0.04 6 6 -0.04 -0.13 -0.01 -0.01 0.05 -0.18 -0.06 0.10 -0.09 7 1 -0.04 -0.10 -0.01 -0.11 0.15 -0.18 -0.06 0.29 -0.10 8 1 -0.05 -0.14 -0.03 0.05 0.03 -0.30 -0.19 0.00 -0.25 9 6 -0.04 -0.13 -0.01 -0.01 0.05 -0.18 0.06 -0.10 0.09 10 1 -0.04 -0.10 -0.01 -0.11 0.15 -0.18 0.06 -0.29 0.10 11 1 -0.05 -0.14 -0.03 0.05 0.03 -0.30 0.19 0.00 0.25 12 6 -0.02 -0.10 0.00 0.05 -0.05 0.00 0.03 -0.13 0.04 13 1 -0.07 -0.32 0.01 0.19 -0.17 0.01 -0.06 -0.28 0.04 14 6 0.05 0.22 0.01 -0.04 -0.01 0.18 0.13 0.10 -0.02 15 1 0.10 0.45 0.00 -0.19 0.11 0.18 0.23 0.27 -0.02 16 1 0.07 0.26 0.02 0.02 -0.10 0.33 0.11 0.12 -0.07 4 5 6 AU AG AG Frequencies -- 219.7730 348.8493 394.2923 Red. masses -- 1.7686 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1591 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.16 -0.02 0.01 0.08 -0.04 -0.05 2 1 -0.17 -0.27 0.05 0.11 -0.28 0.01 0.38 0.01 -0.06 3 1 0.08 0.27 0.10 0.21 0.18 -0.01 -0.08 -0.15 -0.29 4 6 0.04 0.10 -0.02 0.17 0.04 -0.01 -0.03 0.02 0.15 5 1 0.17 0.41 -0.03 0.29 0.29 -0.01 -0.12 -0.09 0.15 6 6 -0.02 -0.13 -0.04 0.07 -0.01 -0.08 -0.06 0.08 0.03 7 1 -0.03 -0.21 -0.03 0.05 0.16 -0.09 -0.23 0.24 0.04 8 1 -0.10 -0.13 0.05 0.11 -0.04 -0.22 -0.09 0.00 -0.17 9 6 -0.02 -0.13 -0.04 -0.07 0.01 0.08 0.06 -0.08 -0.03 10 1 -0.03 -0.21 -0.03 -0.05 -0.16 0.09 0.23 -0.24 -0.04 11 1 -0.10 -0.13 0.05 -0.11 0.04 0.22 0.09 0.00 0.17 12 6 0.04 0.10 -0.02 -0.17 -0.04 0.01 0.03 -0.02 -0.15 13 1 0.17 0.41 -0.03 -0.29 -0.29 0.01 0.12 0.09 -0.15 14 6 -0.01 0.03 0.04 -0.16 0.02 -0.01 -0.08 0.04 0.05 15 1 -0.17 -0.27 0.05 -0.11 0.28 -0.01 -0.38 -0.01 0.06 16 1 0.08 0.27 0.10 -0.21 -0.18 0.01 0.08 0.15 0.29 7 8 9 AU AG AU Frequencies -- 461.6837 625.6696 669.4077 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 -0.03 0.03 -0.01 -0.01 0.02 -0.01 2 1 -0.33 0.18 0.03 -0.06 -0.31 -0.01 -0.14 -0.28 0.00 3 1 0.00 -0.10 0.26 0.05 0.49 -0.09 0.13 0.47 0.02 4 6 0.00 -0.01 -0.13 -0.08 -0.11 0.04 -0.04 -0.12 -0.01 5 1 -0.04 -0.10 -0.13 -0.03 0.23 0.03 0.01 0.21 -0.02 6 6 0.10 0.00 0.06 -0.03 -0.04 -0.01 0.03 0.05 0.03 7 1 0.29 -0.18 0.05 -0.11 0.11 -0.01 0.06 0.20 0.02 8 1 0.06 0.05 0.27 0.09 -0.06 -0.18 0.18 0.04 -0.13 9 6 0.10 0.00 0.06 0.03 0.04 0.01 0.03 0.05 0.03 10 1 0.29 -0.18 0.05 0.11 -0.11 0.01 0.06 0.20 0.02 11 1 0.06 0.05 0.27 -0.09 0.06 0.18 0.18 0.04 -0.13 12 6 0.00 -0.01 -0.13 0.08 0.11 -0.04 -0.04 -0.12 -0.01 13 1 -0.04 -0.10 -0.13 0.03 -0.23 -0.03 0.01 0.21 -0.02 14 6 -0.10 0.02 0.03 0.03 -0.03 0.01 -0.01 0.02 -0.01 15 1 -0.33 0.18 0.03 0.06 0.31 0.01 -0.14 -0.28 0.00 16 1 0.00 -0.10 0.26 -0.05 -0.49 0.09 0.13 0.47 0.02 10 11 12 AU AU AG Frequencies -- 787.7996 938.1934 938.6553 Red. masses -- 1.2182 2.0454 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0255 8.9048 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.11 -0.02 0.03 0.01 0.11 0.01 2 1 0.10 -0.05 0.01 0.32 0.13 0.01 -0.02 -0.46 0.02 3 1 0.00 0.10 -0.06 -0.26 0.24 -0.36 -0.20 -0.46 -0.08 4 6 -0.01 -0.04 0.01 -0.06 0.04 0.06 -0.02 -0.02 0.01 5 1 0.09 0.00 0.01 0.04 -0.02 0.07 0.05 0.00 0.01 6 6 -0.04 0.05 -0.05 0.14 -0.04 -0.06 0.01 -0.02 -0.03 7 1 -0.05 -0.46 -0.02 0.18 -0.04 -0.07 0.05 -0.04 -0.03 8 1 0.16 0.26 0.39 0.16 -0.04 -0.07 0.02 -0.01 0.00 9 6 -0.04 0.05 -0.05 0.14 -0.04 -0.06 -0.01 0.02 0.03 10 1 -0.05 -0.46 -0.02 0.18 -0.04 -0.07 -0.05 0.04 0.03 11 1 0.16 0.26 0.39 0.16 -0.04 -0.07 -0.02 0.01 0.00 12 6 -0.01 -0.04 0.01 -0.06 0.04 0.06 0.02 0.02 -0.01 13 1 0.09 0.00 0.01 0.04 -0.02 0.07 -0.05 0.00 -0.01 14 6 0.02 0.00 0.01 -0.11 -0.02 0.03 -0.01 -0.11 -0.01 15 1 0.10 -0.05 0.01 0.32 0.13 0.01 0.02 0.46 -0.02 16 1 0.00 0.10 -0.06 -0.26 0.24 -0.36 0.20 0.46 0.08 13 14 15 AU AG AG Frequencies -- 940.1164 941.7854 1002.0336 Red. masses -- 1.4020 1.4225 1.8519 Frc consts -- 0.7301 0.7434 1.0956 IR Inten -- 64.7174 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.01 0.06 0.02 -0.05 0.06 0.00 0.01 2 1 0.04 0.47 -0.02 -0.38 -0.06 -0.03 -0.02 -0.24 0.02 3 1 0.21 0.44 0.09 0.21 -0.16 0.32 0.14 0.15 0.07 4 6 0.03 0.03 -0.02 0.02 -0.03 -0.02 0.02 -0.06 -0.04 5 1 -0.02 -0.01 -0.02 -0.23 0.07 -0.03 0.14 -0.21 -0.04 6 6 -0.04 0.01 0.02 0.00 0.04 0.10 -0.15 0.08 -0.03 7 1 -0.05 0.02 0.02 -0.19 0.19 0.10 -0.03 -0.22 -0.02 8 1 -0.06 0.00 0.02 0.04 -0.01 -0.11 -0.38 0.11 0.30 9 6 -0.04 0.01 0.02 0.00 -0.04 -0.10 0.15 -0.08 0.03 10 1 -0.05 0.02 0.02 0.19 -0.19 -0.10 0.03 0.22 0.02 11 1 -0.06 0.00 0.02 -0.04 0.01 0.11 0.38 -0.11 -0.30 12 6 0.03 0.03 -0.02 -0.02 0.03 0.02 -0.02 0.06 0.04 13 1 -0.02 -0.01 -0.02 0.23 -0.07 0.03 -0.14 0.21 0.04 14 6 0.00 -0.12 -0.01 -0.06 -0.02 0.05 -0.06 0.00 -0.01 15 1 0.04 0.47 -0.02 0.38 0.06 0.03 0.02 0.24 -0.02 16 1 0.21 0.44 0.09 -0.21 0.16 -0.32 -0.14 -0.15 -0.07 16 17 18 AG AU AG Frequencies -- 1033.7533 1035.9774 1042.7205 Red. masses -- 2.5065 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7409 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.00 2 1 0.02 -0.27 0.02 -0.02 -0.34 0.02 0.10 0.27 0.00 3 1 -0.03 0.25 -0.10 0.03 0.24 -0.05 -0.05 -0.18 0.00 4 6 -0.02 -0.02 0.01 0.02 0.05 -0.02 -0.02 -0.09 -0.01 5 1 -0.03 -0.22 0.02 -0.05 -0.54 0.00 0.20 0.55 -0.02 6 6 0.15 0.20 0.05 -0.01 0.01 0.00 0.00 0.07 0.00 7 1 0.35 0.11 0.04 0.08 0.03 -0.01 0.05 -0.06 0.01 8 1 0.15 0.24 0.16 -0.11 -0.01 0.05 -0.03 0.09 0.09 9 6 -0.15 -0.20 -0.05 -0.01 0.01 0.00 0.00 -0.07 0.00 10 1 -0.35 -0.11 -0.04 0.08 0.03 -0.01 -0.05 0.06 -0.01 11 1 -0.15 -0.24 -0.16 -0.11 -0.01 0.05 0.03 -0.09 -0.09 12 6 0.02 0.02 -0.01 0.02 0.05 -0.02 0.02 0.09 0.01 13 1 0.03 0.22 -0.02 -0.05 -0.54 0.00 -0.20 -0.55 0.02 14 6 0.03 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 15 1 -0.02 0.27 -0.02 -0.02 -0.34 0.02 -0.10 -0.27 0.00 16 1 0.03 -0.25 0.10 0.03 0.24 -0.05 0.05 0.18 0.00 19 20 21 AU AG AU Frequencies -- 1067.9424 1203.2115 1250.9470 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5818 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.05 -0.01 -0.05 -0.04 0.01 0.03 2 1 0.29 0.01 0.04 -0.26 0.07 -0.04 0.14 -0.02 0.02 3 1 -0.13 -0.01 -0.17 0.18 -0.04 0.21 -0.13 -0.01 -0.14 4 6 0.02 -0.04 -0.07 -0.06 0.02 0.13 0.06 0.02 -0.08 5 1 0.40 0.08 -0.07 -0.29 0.07 0.12 0.07 -0.07 -0.08 6 6 -0.06 0.02 0.04 0.02 0.01 -0.15 -0.03 -0.02 0.07 7 1 0.27 0.13 0.00 0.24 -0.27 -0.15 -0.42 0.04 0.10 8 1 -0.30 -0.04 0.06 0.07 0.12 0.14 0.45 0.07 -0.11 9 6 -0.06 0.02 0.04 -0.02 -0.01 0.15 -0.03 -0.02 0.07 10 1 0.27 0.13 0.00 -0.24 0.27 0.15 -0.42 0.04 0.10 11 1 -0.30 -0.04 0.06 -0.07 -0.12 -0.14 0.45 0.07 -0.11 12 6 0.02 -0.04 -0.07 0.06 -0.02 -0.13 0.06 0.02 -0.08 13 1 0.40 0.08 -0.07 0.29 -0.07 -0.12 0.07 -0.07 -0.08 14 6 -0.01 0.01 0.05 -0.05 0.01 0.05 -0.04 0.01 0.03 15 1 0.29 0.01 0.04 0.26 -0.07 0.04 0.14 -0.02 0.02 16 1 -0.13 -0.01 -0.17 -0.18 0.04 -0.21 -0.13 -0.01 -0.14 22 23 24 AU AG AG Frequencies -- 1288.8404 1323.0246 1339.0612 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 -0.01 -0.03 -0.02 0.00 -0.03 0.01 0.00 0.07 2 1 -0.07 0.04 -0.02 -0.14 0.04 -0.03 0.25 -0.07 0.06 3 1 0.06 -0.06 0.08 -0.04 0.00 -0.06 -0.03 0.01 -0.02 4 6 -0.02 0.04 0.03 0.02 0.01 0.01 0.02 0.00 -0.06 5 1 0.18 -0.07 0.03 0.26 -0.10 0.02 -0.53 0.13 -0.08 6 6 -0.08 -0.04 0.00 -0.03 0.03 -0.02 -0.01 0.02 -0.04 7 1 0.45 0.13 -0.06 -0.35 -0.15 0.02 -0.22 -0.14 -0.01 8 1 0.44 0.11 -0.04 0.45 0.20 0.02 0.18 0.11 0.03 9 6 -0.08 -0.04 0.00 0.03 -0.03 0.02 0.01 -0.02 0.04 10 1 0.45 0.13 -0.06 0.35 0.15 -0.02 0.22 0.14 0.01 11 1 0.44 0.11 -0.04 -0.45 -0.20 -0.02 -0.18 -0.11 -0.03 12 6 -0.02 0.04 0.03 -0.02 -0.01 -0.01 -0.02 0.00 0.06 13 1 0.18 -0.07 0.03 -0.26 0.10 -0.02 0.53 -0.13 0.08 14 6 0.01 -0.01 -0.03 0.02 0.00 0.03 -0.01 0.00 -0.07 15 1 -0.07 0.04 -0.02 0.14 -0.04 0.03 -0.25 0.07 -0.06 16 1 0.06 -0.06 0.08 0.04 0.00 0.06 0.03 -0.01 0.02 25 26 27 AU AG AG Frequencies -- 1343.1335 1384.1096 1473.7068 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.07 0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 -0.30 0.07 -0.07 0.14 -0.01 0.01 0.39 -0.11 -0.02 3 1 -0.03 0.02 -0.06 0.07 -0.04 0.11 0.22 -0.05 0.41 4 6 0.01 -0.01 0.06 -0.01 0.02 -0.02 -0.07 0.02 -0.01 5 1 0.55 -0.15 0.07 0.00 0.01 -0.02 0.17 -0.06 -0.01 6 6 0.03 0.01 0.02 -0.12 -0.02 0.03 0.03 0.01 0.01 7 1 -0.21 -0.02 0.05 0.45 0.21 -0.03 -0.09 -0.19 0.02 8 1 -0.07 -0.03 0.01 0.41 0.14 0.00 0.01 -0.06 -0.17 9 6 0.03 0.01 0.02 0.12 0.02 -0.03 -0.03 -0.01 -0.01 10 1 -0.21 -0.02 0.05 -0.45 -0.21 0.03 0.09 0.19 -0.02 11 1 -0.07 -0.03 0.01 -0.41 -0.14 0.00 -0.01 0.06 0.17 12 6 0.01 -0.01 0.06 0.01 -0.02 0.02 0.07 -0.02 0.01 13 1 0.55 -0.15 0.07 0.00 -0.01 0.02 -0.17 0.06 0.01 14 6 -0.03 0.01 -0.07 -0.01 0.00 -0.01 0.01 0.00 0.02 15 1 -0.30 0.07 -0.07 -0.14 0.01 -0.01 -0.39 0.11 0.02 16 1 -0.03 0.02 -0.06 -0.07 0.04 -0.11 -0.22 0.05 -0.41 28 29 30 AU AG AU Frequencies -- 1476.2188 1508.5704 1523.2205 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 1 -0.41 0.11 0.02 0.12 -0.02 -0.01 0.08 -0.01 -0.01 3 1 -0.23 0.05 -0.43 0.06 -0.02 0.13 0.04 -0.01 0.08 4 6 0.07 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.06 0.01 0.05 0.00 0.00 0.02 0.02 0.00 6 6 -0.03 -0.01 -0.01 0.03 -0.04 -0.04 0.02 -0.05 -0.04 7 1 0.08 0.10 -0.02 -0.20 0.44 -0.03 -0.16 0.46 -0.03 8 1 -0.01 0.04 0.11 -0.02 0.13 0.46 0.00 0.13 0.47 9 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.05 -0.04 10 1 0.08 0.10 -0.02 0.20 -0.44 0.03 -0.16 0.46 -0.03 11 1 -0.01 0.04 0.11 0.02 -0.13 -0.46 0.00 0.13 0.47 12 6 0.07 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.06 0.01 -0.05 0.00 0.00 0.02 0.02 0.00 14 6 0.02 0.00 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 15 1 -0.41 0.11 0.02 -0.12 0.02 0.01 0.08 -0.01 -0.01 16 1 -0.23 0.05 -0.43 -0.06 0.02 -0.13 0.04 -0.01 0.08 31 32 33 AG AU AG Frequencies -- 1730.9531 1734.2456 3021.6952 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1431 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 0.12 -0.22 0.06 -0.12 0.00 0.00 0.00 2 1 -0.31 0.09 0.17 0.30 -0.08 -0.17 0.00 0.00 -0.01 3 1 0.02 -0.02 -0.32 -0.03 0.02 0.32 0.00 0.00 0.00 4 6 -0.26 0.07 -0.11 0.27 -0.07 0.11 0.00 0.00 0.00 5 1 0.25 -0.07 -0.13 -0.26 0.07 0.12 0.00 0.00 0.02 6 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 0.01 -0.05 -0.01 7 1 -0.11 0.02 0.01 0.13 -0.02 -0.02 0.04 0.00 0.32 8 1 0.10 0.00 -0.03 -0.07 0.01 0.03 -0.18 0.57 -0.20 9 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 -0.01 0.05 0.01 10 1 0.11 -0.02 -0.01 0.13 -0.02 -0.02 -0.04 0.00 -0.32 11 1 -0.10 0.00 0.03 -0.07 0.01 0.03 0.18 -0.57 0.20 12 6 0.26 -0.07 0.11 0.27 -0.07 0.11 0.00 0.00 0.00 13 1 -0.25 0.07 0.13 -0.26 0.07 0.12 0.00 0.00 -0.02 14 6 -0.22 0.06 -0.12 -0.22 0.06 -0.12 0.00 0.00 0.00 15 1 0.31 -0.09 -0.17 0.30 -0.08 -0.17 0.00 0.00 0.01 16 1 -0.02 0.02 0.32 -0.03 0.02 0.32 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3308 3060.2982 3080.3230 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6391 0.0000 35.8425 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 6 6 0.01 -0.05 -0.02 0.01 -0.02 0.06 -0.01 0.03 -0.06 7 1 0.04 0.01 0.38 -0.06 -0.03 -0.63 0.06 0.03 0.58 8 1 -0.17 0.54 -0.19 -0.09 0.28 -0.09 0.10 -0.34 0.11 9 6 0.01 -0.05 -0.02 -0.01 0.02 -0.06 -0.01 0.03 -0.06 10 1 0.04 0.01 0.38 0.06 0.03 0.63 0.06 0.03 0.58 11 1 -0.17 0.54 -0.19 0.09 -0.28 0.09 0.10 -0.34 0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 37 38 39 AG AU AU Frequencies -- 3135.9216 3136.9801 3155.4740 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0534 14.7172 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 -0.01 0.03 2 1 0.00 0.00 0.10 0.00 0.00 0.09 -0.01 -0.01 -0.55 3 1 0.14 -0.04 -0.08 0.14 -0.04 -0.08 -0.34 0.09 0.20 4 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.01 0.00 -0.02 5 1 -0.01 0.02 0.67 -0.01 0.02 0.67 0.00 0.00 0.16 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.04 0.01 0.01 0.10 0.00 0.00 0.01 8 1 0.01 -0.03 0.01 0.02 -0.05 0.01 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.04 0.01 0.01 0.10 0.00 0.00 0.01 11 1 -0.01 0.03 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.00 12 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.01 0.00 -0.02 13 1 0.01 -0.02 -0.67 -0.01 0.02 0.67 0.00 0.00 0.16 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 0.03 15 1 0.00 0.00 -0.10 0.00 0.00 0.09 -0.01 -0.01 -0.55 16 1 -0.14 0.04 0.08 0.14 -0.04 -0.08 -0.34 0.09 0.20 40 41 42 AG AG AU Frequencies -- 3155.7329 3233.8924 3233.9193 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.04 -0.01 -0.06 -0.04 0.01 0.06 2 1 0.01 0.01 0.55 0.02 0.01 0.42 -0.02 -0.01 -0.43 3 1 0.34 -0.09 -0.20 -0.47 0.13 0.26 0.47 -0.13 -0.26 4 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 -0.01 11 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 14 6 0.03 -0.01 0.03 -0.04 0.01 0.06 -0.04 0.01 0.06 15 1 -0.01 -0.01 -0.55 -0.02 -0.01 -0.42 -0.02 -0.01 -0.43 16 1 -0.34 0.09 0.20 0.47 -0.13 -0.26 0.47 -0.13 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.920141351.947511372.90302 X 0.99999 -0.00037 -0.00538 Y 0.00539 0.05817 0.99829 Z 0.00006 0.99831 -0.05817 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374110.3 (Joules/Mol) 89.41451 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.64 115.31 172.68 316.20 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.53 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 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= 0.110882 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 0.995560D-51 -51.001932 -117.436289 Total V=0 0.346162D+15 14.539279 33.477928 Vib (Bot) 0.209710D-63 -63.678381 -146.624892 Vib (Bot) 1 0.283460D+01 0.452491 1.041900 Vib (Bot) 2 0.256960D+01 0.409865 0.943750 Vib (Bot) 3 0.170270D+01 0.231137 0.532213 Vib (Bot) 4 0.900122D+00 -0.045699 -0.105225 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636247 Vib (Bot) 6 0.453922D+00 -0.343019 -0.789831 Vib (Bot) 7 0.367895D+00 -0.434276 -0.999958 Vib (V=0) 0.729173D+02 1.862831 4.289326 Vib (V=0) 1 0.337836D+01 0.528705 1.217389 Vib (V=0) 2 0.311779D+01 0.493847 1.137125 Vib (V=0) 3 0.227459D+01 0.356903 0.821801 Vib (V=0) 4 0.152967D+01 0.184598 0.425052 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117531D+01 0.070153 0.161533 Vib (V=0) 7 0.112076D+01 0.049514 0.114010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162424D+06 5.210651 11.997968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014483 0.000005778 0.000014264 2 1 -0.000002818 -0.000005248 -0.000005126 3 1 -0.000009446 -0.000009473 -0.000006614 4 6 -0.000020606 0.000027301 -0.000005991 5 1 0.000008231 -0.000016259 0.000002200 6 6 0.000014870 -0.000035902 -0.000015734 7 1 -0.000001375 0.000008750 0.000004089 8 1 0.000008517 0.000002374 -0.000003551 9 6 -0.000014870 0.000035902 0.000015734 10 1 0.000001375 -0.000008750 -0.000004089 11 1 -0.000008517 -0.000002374 0.000003551 12 6 0.000020606 -0.000027301 0.000005991 13 1 -0.000008231 0.000016259 -0.000002200 14 6 -0.000014483 -0.000005778 -0.000014264 15 1 0.000002818 0.000005248 0.000005126 16 1 0.000009446 0.000009473 0.000006614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035902 RMS 0.000013256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015207 RMS 0.000006452 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 0.15447 0.16963 Eigenvalues --- 0.17183 0.20690 0.26666 0.30595 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= 49.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009300 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.92D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R2 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R3 2.51998 0.00000 0.00000 -0.00002 -0.00002 2.51997 R4 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R5 2.84250 0.00001 0.00000 0.00006 0.00006 2.84257 R6 2.07486 -0.00001 0.00000 -0.00002 -0.00002 2.07484 R7 2.07817 0.00000 0.00000 -0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00000 0.00003 0.00003 2.92560 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 2.84250 0.00001 0.00000 0.00006 0.00006 2.84257 R12 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R13 2.51998 0.00000 0.00000 -0.00002 -0.00002 2.51997 R14 2.05698 0.00000 0.00000 0.00002 0.00002 2.05700 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 A1 2.03292 -0.00001 0.00000 -0.00007 -0.00007 2.03285 A2 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A3 2.12704 0.00001 0.00000 0.00011 0.00011 2.12714 A4 2.07662 0.00001 0.00000 0.00011 0.00011 2.07673 A5 2.18667 0.00000 0.00000 -0.00002 -0.00002 2.18665 A6 2.01982 -0.00001 0.00000 -0.00009 -0.00009 2.01973 A7 1.91536 0.00000 0.00000 -0.00002 -0.00002 1.91533 A8 1.91605 0.00001 0.00000 0.00008 0.00008 1.91613 A9 1.96650 -0.00002 0.00000 -0.00010 -0.00010 1.96640 A10 1.86157 0.00000 0.00000 0.00008 0.00008 1.86165 A11 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A12 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88825 A13 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A14 1.88827 0.00000 0.00000 -0.00001 -0.00001 1.88825 A15 1.96650 -0.00002 0.00000 -0.00010 -0.00010 1.96640 A16 1.86157 0.00000 0.00000 0.00008 0.00008 1.86165 A17 1.91536 0.00000 0.00000 -0.00002 -0.00002 1.91533 A18 1.91605 0.00001 0.00000 0.00008 0.00008 1.91613 A19 2.01982 -0.00001 0.00000 -0.00009 -0.00009 2.01973 A20 2.18667 0.00000 0.00000 -0.00002 -0.00002 2.18665 A21 2.07662 0.00001 0.00000 0.00011 0.00011 2.07673 A22 2.12322 0.00000 0.00000 -0.00004 -0.00004 2.12318 A23 2.12704 0.00001 0.00000 0.00011 0.00011 2.12714 A24 2.03292 -0.00001 0.00000 -0.00007 -0.00007 2.03285 D1 3.13974 0.00001 0.00000 0.00023 0.00023 3.13997 D2 0.01246 0.00000 0.00000 0.00005 0.00005 0.01252 D3 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D4 -3.13398 -0.00001 0.00000 -0.00018 -0.00018 -3.13416 D5 -0.06810 0.00001 0.00000 0.00002 0.00002 -0.06808 D6 -2.10877 0.00000 0.00000 -0.00011 -0.00011 -2.10888 D7 2.06871 0.00000 0.00000 -0.00009 -0.00009 2.06862 D8 3.08739 0.00000 0.00000 -0.00016 -0.00016 3.08723 D9 1.04672 -0.00001 0.00000 -0.00029 -0.00029 1.04643 D10 -1.05899 0.00000 0.00000 -0.00026 -0.00026 -1.05925 D11 1.00345 0.00001 0.00000 0.00011 0.00011 1.00356 D12 -1.02004 0.00000 0.00000 0.00003 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11810 0.00000 0.00000 -0.00008 -0.00008 1.11802 D16 -1.00345 -0.00001 0.00000 -0.00011 -0.00011 -1.00356 D17 -1.11810 0.00000 0.00000 0.00008 0.00008 -1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02004 0.00000 0.00000 -0.00003 -0.00003 1.02001 D20 1.05899 0.00000 0.00000 0.00026 0.00026 1.05925 D21 -2.06871 0.00000 0.00000 0.00009 0.00009 -2.06862 D22 -3.08739 0.00000 0.00000 0.00016 0.00016 -3.08723 D23 0.06810 -0.00001 0.00000 -0.00002 -0.00002 0.06808 D24 -1.04672 0.00001 0.00000 0.00029 0.00029 -1.04643 D25 2.10877 0.00000 0.00000 0.00011 0.00011 2.10888 D26 -0.01246 0.00000 0.00000 -0.00005 -0.00005 -0.01252 D27 3.13398 0.00001 0.00000 0.00018 0.00018 3.13416 D28 -3.13974 -0.00001 0.00000 -0.00023 -0.00023 -3.13997 D29 0.00671 0.00000 0.00000 0.00000 0.00000 0.00670 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.488201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -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(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7419 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7814 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1899 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.714 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.564 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9021 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8236 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5281 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8944 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9729 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0626 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0626 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5281 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8944 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9729 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8236 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.714 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.564 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8938 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H10|YQ711|03-Dec -2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-2.9980743716,0.135175797,-0.22514 74896|H,-3.0312676935,0.1176727386,-1.313007623|H,-3.9234008434,0.3920 098647,0.283812855|C,-1.8811225587,-0.1492152715,0.4455294755|H,-1.896 4934177,-0.1167210384,1.5368039746|C,-0.5593998557,-0.5043500248,-0.17 85798529|H,-0.6681983063,-0.5628246776,-1.2695770123|H,-0.2436026909,- 1.5016284812,0.1606757496|C,0.5593998557,0.5043500248,0.1785798529|H,0 .6681983063,0.5628246776,1.2695770123|H,0.2436026909,1.5016284812,-0.1 606757496|C,1.8811225587,0.1492152715,-0.4455294755|H,1.8964934177,0.1 167210384,-1.5368039746|C,2.9980743716,-0.135175797,0.2251474896|H,3.0 312676935,-0.1176727386,1.313007623|H,3.9234008434,-0.3920098647,-0.28 3812855||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117028|RMSD=1.42 0e-009|RMSF=1.326e-005|ZeroPoint=0.1424911|Thermal=0.149847|Dipole=0., 0.,0.|DipoleDeriv=-0.1427796,-0.0687905,-0.0569087,-0.0470927,-0.28066 68,0.0221234,-0.0193369,0.0331456,0.1028539,0.0476579,0.0235965,0.0329 471,0.018047,0.1202611,-0.0137909,-0.0145099,-0.0038095,-0.1140943,-0. 0926284,0.0547106,0.046164,0.0790689,0.1265859,-0.0141263,0.0671687,-0 .0227502,0.007581,0.2089586,-0.0979778,0.0207628,-0.199385,-0.1389581, 0.0041057,-0.1473632,0.0019962,0.1397917,0.0040879,0.023834,-0.0122643 ,0.0440676,0.0964396,-0.0124186,0.0237469,-0.0073338,-0.1413599,0.0174 81,0.0149811,0.0076041,0.0736972,0.1716239,-0.023899,0.0659628,-0.0180 837,0.1219952,-0.000827,-0.0150748,-0.0196084,-0.011975,0.0308375,-0.0 009492,0.0039406,-0.0376958,-0.1535646,-0.0419505,0.064721,-0.0186965, 0.0435718,-0.1261231,0.0389548,0.020391,0.0545311,0.036797,0.0174811,0 .0149811,0.0076041,0.0736972,0.1716239,-0.023899,0.0659628,-0.0180837, 0.1219952,-0.000827,-0.0150748,-0.0196085,-0.011975,0.0308375,-0.00094 92,0.0039407,-0.0376958,-0.1535645,-0.0419505,0.064721,-0.0186966,0.04 35718,-0.1261231,0.0389548,0.020391,0.0545311,0.036797,0.2089587,-0.09 79778,0.0207628,-0.199385,-0.1389581,0.0041057,-0.1473631,0.0019962,0. 1397917,0.0040879,0.023834,-0.0122643,0.0440676,0.0964396,-0.0124186,0 .0237468,-0.0073338,-0.14136,-0.1427796,-0.0687905,-0.0569087,-0.04709 27,-0.2806668,0.0221234,-0.0193368,0.0331456,0.102854,0.0476579,0.0235 965,0.0329471,0.0180471,0.1202611,-0.0137908,-0.01451,-0.0038095,-0.11 40944,-0.0926284,0.0547106,0.046164,0.0790689,0.1265859,-0.0141263,0.0 671687,-0.0227502,0.007581|Polar=93.1200201,-9.5235393,37.8122677,8.57 19436,-1.1639154,58.9500475|PG=CI [X(C6H10)]|NImag=0||0.76986472,-0.17 483593,0.14998885,0.09415361,-0.01158823,0.69596287,-0.05755203,0.0060 5815,-0.00206343,0.05271930,0.00577783,-0.03633671,-0.00680636,-0.0076 1785,0.02565232,-0.00556183,-0.00564501,-0.33508741,0.00882846,0.00569 614,0.35773540,-0.25759417,0.06206224,0.11355214,0.00352906,-0.0005219 1,-0.00208514,0.27421902,0.06199160,-0.05057231,-0.03220248,0.00013929 ,0.00173576,0.00024117,-0.06931205,0.04249321,0.11764484,-0.03322798,- 0.12507361,0.02462540,-0.00675976,-0.00993452,-0.12315664,0.03489117,0 .12304405,-0.42675078,0.09627493,-0.19344308,0.00314715,0.00072129,0.0 0071580,-0.01955788,0.00586017,-0.01694429,0.72073299,0.09591576,-0.07 168057,0.04749550,-0.00007452,0.00518182,-0.00078893,0.00612924,0.0010 6210,0.00460500,-0.14487540,0.18963106,-0.19560458,0.04805987,-0.23314 338,-0.02828778,0.00690135,-0.01506691,0.01540437,-0.00370817,0.011052 45,0.14158189,-0.02438290,0.68396505,0.00276185,0.00006779,-0.02987403 ,-0.00299668,0.00398327,-0.00273745,0.00053371,-0.00221907,0.00018690, -0.05670247,0.00437049,0.00756676,0.05782952,0.00096928,0.00556659,0.0 0770437,0.00404832,0.01113980,0.00041327,-0.00222847,-0.00714860,0.000 14666,0.00419353,-0.04213525,-0.00894124,-0.00862823,0.02866942,0.0016 0404,-0.00088413,-0.01504299,-0.00257495,0.00039706,0.00004950,-0.0001 8753,0.00024162,0.00138162,0.00386935,-0.00777379,-0.32341498,-0.00410 079,0.00911888,0.34738455,-0.02967499,0.01053671,0.00944480,0.00128291 ,-0.00240737,0.00188567,0.00003156,0.00313135,-0.00153607,-0.17755642, 0.03122760,0.04839853,0.00103604,0.00021284,-0.00148927,0.46060854,0.0 0911759,0.00383286,-0.00221291,-0.00266194,-0.00772105,-0.00026686,0.0 0373689,0.01330028,-0.00001331,0.03263525,-0.08307703,-0.01428649,0.00 039244,0.00200794,-0.00017836,-0.05043380,0.50880815,-0.01295110,0.003 58843,0.01195977,-0.00185598,0.00090427,0.00095327,-0.00382592,0.00052 435,-0.00168752,0.05307984,-0.01500733,-0.11897613,0.02788765,-0.00834 685,-0.01187046,0.00838031,-0.02381070,0.58798075,0.00148537,-0.000555 44,0.00117837,-0.00012419,0.00008096,-0.00105873,0.00035653,-0.0001513 4,-0.00023977,0.00184337,0.00107439,0.03178818,-0.00476373,0.00188939, 0.00233772,-0.05192419,0.00013550,-0.02734447,0.05989786,-0.00071022,- 0.00036332,-0.00034250,0.00013802,0.00017763,0.00029759,-0.00017960,-0 .00013706,0.00011288,-0.00058124,-0.00064539,-0.00864599,0.00151126,0. 00125584,-0.00084796,0.00066223,-0.05157336,-0.00888640,0.00205321,0.0 5167882,-0.00169246,0.00054680,0.00141488,0.00088482,-0.00027205,0.000 84814,-0.00006387,0.00002430,0.00049886,-0.00065804,-0.00021615,-0.015 86034,0.00226119,-0.00084916,0.00014653,-0.02501361,-0.00954547,-0.301 22001,0.02737404,0.01244574,0.32865722,-0.00201891,0.00062902,0.003407 88,0.00038960,0.00127286,-0.00000336,-0.00150049,-0.00224970,-0.000195 89,-0.01313434,0.02787739,-0.01120516,0.00085303,-0.00094534,0.0003283 6,-0.06524152,0.06952543,-0.02304361,-0.00124311,0.00258753,-0.0009233 2,0.07799253,0.00006323,-0.00011236,-0.00162882,-0.00012349,-0.0001721 8,-0.00001260,0.00023753,0.00019538,0.00018486,0.00425595,-0.00492465, 0.00246931,0.00026271,0.00041351,-0.00036211,0.06636146,-0.25155144,0. 07303378,-0.00077050,0.00238431,-0.00001191,-0.07127143,0.27688454,0.0 0123422,-0.00015330,-0.00054069,0.00018247,0.00006800,0.00023273,0.000 34260,0.00064657,0.00034814,0.00357632,-0.01395290,0.00590900,-0.00075 990,0.00037400,0.00044581,-0.02080062,0.07168040,-0.07888126,-0.009373 56,0.02997637,-0.01002539,0.02474174,-0.07890101,0.07866146,0.00018429 ,-0.00084854,0.00294135,-0.00034818,-0.00086601,-0.00006785,0.00013566 ,0.00224084,-0.00030203,-0.03258740,-0.01734368,-0.00629636,0.00198907 ,0.00048371,-0.00064318,-0.10862570,-0.04261672,-0.01418584,-0.0038836 5,-0.00355066,-0.00157559,0.00457398,0.00321003,0.00085977,0.46060854, 0.00343015,-0.00167800,-0.00088186,0.00008720,0.00061876,0.00008295,0. 00039056,-0.00119154,0.00019780,0.00058608,0.00781295,0.00491959,0.000 64385,0.00023887,-0.00031156,-0.04261672,-0.11508800,-0.01611404,-0.00 080939,-0.00174058,-0.00080966,-0.02415910,-0.02299881,-0.00844951,-0. 05043380,0.50880815,0.00184934,-0.00093412,-0.00145013,0.00009541,0.00 020763,0.00026037,0.00012174,-0.00104331,0.00049087,0.00761784,0.01153 396,0.00600883,0.00075389,0.00013163,0.00003316,-0.01418584,-0.0161140 4,-0.08892181,-0.02437376,-0.02322813,-0.00723598,0.00779466,0.0074468 4,0.00255626,0.00838031,-0.02381070,0.58798075,-0.00026215,0.00011578, 0.00025246,0.00008750,-0.00010165,0.00018718,-0.00006730,0.00001493,0. 00006146,0.00152909,0.00027779,-0.00159165,-0.00049041,-0.00000656,0.0 0072385,-0.00388365,-0.00080939,-0.02437376,-0.00335225,-0.00368317,-0 .00067178,0.00091126,0.00043611,0.00075046,-0.05192419,0.00013550,-0.0 2734447,0.05989786,-0.00015578,0.00002142,0.00007967,0.00006067,-0.000 09126,0.00008189,-0.00002168,0.00000786,0.00004289,0.00111076,0.000420 46,-0.00015550,-0.00026265,0.00017090,0.00038018,-0.00355066,-0.001740 58,-0.02322813,-0.00368317,-0.00242926,-0.00116959,0.00102133,0.000862 98,-0.00014111,0.00066223,-0.05157336,-0.00888640,0.00205321,0.0516788 2,-0.00028679,0.00013178,0.00039619,0.00014103,-0.00014423,0.00004389, -0.00004185,0.00009762,-0.00000471,0.00084214,0.00001035,0.00018585,-0 .00069324,0.00007648,0.00044280,-0.00157559,-0.00080966,-0.00723598,-0 .00067178,-0.00116959,0.00106502,0.00011732,-0.00031483,0.00064704,-0. 02501361,-0.00954547,-0.30122001,0.02737404,0.01244574,0.32865722,-0.0 0001302,0.00046283,-0.00041518,-0.00002485,-0.00007189,-0.00003194,-0. 00000253,-0.00002194,-0.00000530,0.00218109,-0.00079964,0.00055254,-0. 00006870,-0.00006458,0.00006173,0.00457398,-0.02415910,0.00779466,0.00 091126,0.00102133,0.00011732,-0.00365403,-0.00379277,-0.00118048,-0.06 524152,0.06952543,-0.02304361,-0.00124311,0.00258753,-0.00092332,0.077 99253,-0.00064264,0.00074302,-0.00016416,-0.00001807,0.00002514,-0.000 04918,-0.00012021,-0.00018745,-0.00005280,0.00204863,0.00063524,-0.000 21204,-0.00013652,-0.00011433,0.00006047,0.00321003,-0.02299881,0.0074 4684,0.00043611,0.00086298,-0.00031483,-0.00379277,-0.00208289,-0.0014 8580,0.06636146,-0.25155144,0.07303378,-0.00077050,0.00238431,-0.00001 191,-0.07127143,0.27688454,0.00015827,-0.00004164,0.00001189,0.0000055 6,0.00003025,-0.00003967,0.00001134,-0.00007416,-0.00003449,0.00027328 ,0.00032942,-0.00004374,-0.00002148,0.00009444,-0.00005889,0.00085977, -0.00844951,0.00255626,0.00075046,-0.00014111,0.00064704,-0.00118048,- 0.00148580,0.00081181,-0.02080062,0.07168040,-0.07888126,-0.00937356,0 .02997637,-0.01002539,0.02474174,-0.07890101,0.07866146,-0.00008682,0. 00006548,0.00056548,-0.00007329,-0.00019112,-0.00003587,-0.00004028,0. 00030778,-0.00008321,-0.00284463,-0.00247922,-0.00114576,-0.00009937,0 .00006714,0.00018832,-0.03258740,0.00058608,0.00761784,0.00152909,0.00 111076,0.00084214,0.00218109,0.00204863,0.00027328,-0.17755642,0.03263 525,0.05307984,0.00184337,-0.00058124,-0.00065804,-0.01313434,0.004255 95,0.00357632,0.72073299,-0.00110909,0.00062451,0.00075203,-0.00005240 ,-0.00029218,-0.00006796,-0.00019373,0.00062353,-0.00015981,-0.0024792 2,-0.00321808,-0.00258979,0.00005500,-0.00001852,0.00021332,-0.0173436 8,0.00781295,0.01153396,0.00027779,0.00042046,0.00001035,-0.00079964,0 .00063524,0.00032942,0.03122760,-0.08307703,-0.01500733,0.00107439,-0. 00064539,-0.00021615,0.02787739,-0.00492465,-0.01395290,-0.14487540,0. 18963106,-0.00083999,0.00022271,0.00086985,-0.00003501,-0.00027675,-0. 00002642,-0.00013183,0.00053645,-0.00013242,-0.00114576,-0.00258979,-0 .00177461,-0.00015414,0.00008958,0.00044790,-0.00629636,0.00491959,0.0 0600883,-0.00159165,-0.00015550,0.00018585,0.00055254,-0.00021204,-0.0 0004374,0.04839853,-0.01428649,-0.11897613,0.03178818,-0.00864599,-0.0 1586034,-0.01120516,0.00246931,0.00590900,0.14158189,-0.02438290,0.683 96505,0.00000766,-0.00001964,-0.00006726,-0.00003680,0.00002641,-0.000 02233,0.00001403,0.00000854,-0.00000499,-0.00009937,0.00005500,-0.0001 5414,0.00013327,-0.00005565,-0.00022078,0.00198907,0.00064385,0.000753 89,-0.00049041,-0.00026265,-0.00069324,-0.00006870,-0.00013652,-0.0000 2148,0.00103604,0.00039244,0.02788765,-0.00476373,0.00151126,0.0022611 9,0.00085303,0.00026271,-0.00075990,-0.05670247,0.00437049,0.00756676, 0.05782952,0.00003446,-0.00002158,-0.00002611,0.00000508,0.00000611,0. 00001038,0.00002509,-0.00000288,0.00000497,0.00006714,-0.00001852,0.00 008958,-0.00005565,-0.00002782,-0.00000128,0.00048371,0.00023887,0.000 13163,-0.00000656,0.00017090,0.00007648,-0.00006458,-0.00011433,0.0000 9444,0.00021284,0.00200794,-0.00834685,0.00188939,0.00125584,-0.000849 16,-0.00094534,0.00041351,0.00037400,0.00419353,-0.04213525,-0.0089412 4,-0.00862823,0.02866942,0.00006784,-0.00000838,-0.00005589,0.00002892 ,0.00000934,0.00001827,0.00000637,-0.00005329,0.00001794,0.00018832,0. 00021332,0.00044790,-0.00022078,-0.00000128,0.00007512,-0.00064318,-0. 00031156,0.00003316,0.00072385,0.00038018,0.00044280,0.00006173,0.0000 6047,-0.00005889,-0.00148927,-0.00017836,-0.01187046,0.00233772,-0.000 84796,0.00014653,0.00032836,-0.00036211,0.00044581,0.00386935,-0.00777 379,-0.32341498,-0.00410079,0.00911888,0.34738455,-0.00030088,0.000021 27,0.00028335,-0.00000791,-0.00007658,-0.00001353,-0.00004224,0.000209 05,-0.00004522,-0.00008682,-0.00110909,-0.00083999,0.00000766,0.000034 46,0.00006784,0.00018429,0.00343015,0.00184934,-0.00026215,-0.00015578 ,-0.00028679,-0.00001302,-0.00064264,0.00015827,-0.02967499,0.00911759 ,-0.01295110,0.00148537,-0.00071022,-0.00169246,-0.00201891,0.00006323 ,0.00123422,-0.42675078,0.09591576,-0.19560458,0.00276185,0.00096928,0 .00160404,0.76986472,0.00002127,0.00007656,-0.00007257,0.00000618,0.00 003216,-0.00000291,-0.00004081,-0.00012113,0.00000869,0.00006548,0.000 62451,0.00022271,-0.00001964,-0.00002158,-0.00000838,-0.00084854,-0.00 167800,-0.00093412,0.00011578,0.00002142,0.00013178,0.00046283,0.00074 302,-0.00004164,0.01053671,0.00383286,0.00358843,-0.00055544,-0.000363 32,0.00054680,0.00062902,-0.00011236,-0.00015330,0.09627493,-0.0716805 7,0.04805987,0.00006779,0.00556659,-0.00088413,-0.17483593,0.14998885, 0.00028335,-0.00007257,-0.00027152,0.00001964,0.00005919,0.00000810,0. 00006391,-0.00016474,0.00004208,0.00056548,0.00075203,0.00086985,-0.00 006726,-0.00002611,-0.00005589,0.00294135,-0.00088186,-0.00145013,0.00 025246,0.00007967,0.00039619,-0.00041518,-0.00016416,0.00001189,0.0094 4480,-0.00221291,0.01195977,0.00117837,-0.00034250,0.00141488,0.003407 88,-0.00162882,-0.00054069,-0.19344308,0.04749550,-0.23314338,-0.02987 403,0.00770437,-0.01504299,0.09415361,-0.01158823,0.69596287,-0.000007 91,0.00000618,0.00001964,0.00000557,-0.00000621,0.00000699,0.00000285, 0.00001158,-0.00000156,-0.00007329,-0.00005240,-0.00003501,-0.00003680 ,0.00000508,0.00002892,-0.00034818,0.00008720,0.00009541,0.00008750,0. 00006067,0.00014103,-0.00002485,-0.00001807,0.00000556,0.00128291,-0.0 0266194,-0.00185598,-0.00012419,0.00013802,0.00088482,0.00038960,-0.00 012349,0.00018247,0.00314715,-0.00007452,-0.02828778,-0.00299668,0.004 04832,-0.00257495,-0.05755203,0.00605815,-0.00206343,0.05271930,-0.000 07658,0.00003216,0.00005919,-0.00000621,-0.00002202,-0.00000218,-0.000 00204,0.00006588,-0.00001192,-0.00019112,-0.00029218,-0.00027675,0.000 02641,0.00000611,0.00000934,-0.00086601,0.00061876,0.00020763,-0.00010 165,-0.00009126,-0.00014423,-0.00007189,0.00002514,0.00003025,-0.00240 737,-0.00772105,0.00090427,0.00008096,0.00017763,-0.00027205,0.0012728 6,-0.00017218,0.00006800,0.00072129,0.00518182,0.00690135,0.00398327,0 .01113980,0.00039706,0.00577783,-0.03633671,-0.00680636,-0.00761785,0. 02565232,-0.00001353,-0.00000291,0.00000810,0.00000699,-0.00000218,0.0 0000487,-0.00000606,0.00001224,0.00000039,-0.00003587,-0.00006796,-0.0 0002642,-0.00002233,0.00001038,0.00001827,-0.00006785,0.00008295,0.000 26037,0.00018718,0.00008189,0.00004389,-0.00003194,-0.00004918,-0.0000 3967,0.00188567,-0.00026686,0.00095327,-0.00105873,0.00029759,0.000848 14,-0.00000336,-0.00001260,0.00023273,0.00071580,-0.00078893,-0.015066 91,-0.00273745,0.00041327,0.00004950,-0.00556183,-0.00564501,-0.335087 41,0.00882846,0.00569614,0.35773540,-0.00004224,-0.00004081,0.00006391 ,0.00000285,-0.00000204,-0.00000606,-0.00001755,0.00003897,-0.00000364 ,-0.00004028,-0.00019373,-0.00013183,0.00001403,0.00002509,0.00000637, 0.00013566,0.00039056,0.00012174,-0.00006730,-0.00002168,-0.00004185,- 0.00000253,-0.00012021,0.00001134,0.00003156,0.00373689,-0.00382592,0. 00035653,-0.00017960,-0.00006387,-0.00150049,0.00023753,0.00034260,-0. 01955788,0.00612924,0.01540437,0.00053371,-0.00222847,-0.00018753,-0.2 5759417,0.06206224,0.11355214,0.00352906,-0.00052191,-0.00208514,0.274 21902,0.00020905,-0.00012113,-0.00016474,0.00001158,0.00006588,0.00001 224,0.00003897,-0.00012303,0.00003067,0.00030778,0.00062353,0.00053645 ,0.00000854,-0.00000288,-0.00005329,0.00224084,-0.00119154,-0.00104331 ,0.00001493,0.00000786,0.00009762,-0.00002194,-0.00018745,-0.00007416, 0.00313135,0.01330028,0.00052435,-0.00015134,-0.00013706,0.00002430,-0 .00224970,0.00019538,0.00064657,0.00586017,0.00106210,-0.00370817,-0.0 0221907,-0.00714860,0.00024162,0.06199160,-0.05057231,-0.03220248,0.00 013929,0.00173576,0.00024117,-0.06931205,0.04249321,-0.00004522,0.0000 0869,0.00004208,-0.00000156,-0.00001192,0.00000039,-0.00000364,0.00003 067,-0.00000912,-0.00008321,-0.00015981,-0.00013242,-0.00000499,0.0000 0497,0.00001794,-0.00030203,0.00019780,0.00049087,0.00006146,0.0000428 9,-0.00000471,-0.00000530,-0.00005280,-0.00003449,-0.00153607,-0.00001 331,-0.00168752,-0.00023977,0.00011288,0.00049886,-0.00019589,0.000184 86,0.00034814,-0.01694429,0.00460500,0.01105245,0.00018690,0.00014666, 0.00138162,0.11764484,-0.03322798,-0.12507361,0.02462540,-0.00675976,- 0.00993452,-0.12315664,0.03489117,0.12304405||-0.00001448,-0.00000578, -0.00001426,0.00000282,0.00000525,0.00000513,0.00000945,0.00000947,0.0 0000661,0.00002061,-0.00002730,0.00000599,-0.00000823,0.00001626,-0.00 000220,-0.00001487,0.00003590,0.00001573,0.00000137,-0.00000875,-0.000 00409,-0.00000852,-0.00000237,0.00000355,0.00001487,-0.00003590,-0.000 01573,-0.00000137,0.00000875,0.00000409,0.00000852,0.00000237,-0.00000 355,-0.00002061,0.00002730,-0.00000599,0.00000823,-0.00001626,0.000002 20,0.00001448,0.00000578,0.00001426,-0.00000282,-0.00000525,-0.0000051 3,-0.00000945,-0.00000947,-0.00000661|||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:27:54 2013.